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 2zsk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKIGIIGGT TPESTLYYYK KYIEISREKF EKYFYPELII YSINFKEFFQ DATA SEQUENCE NPEGWEGRKK ILINAAKALE RAGAELIAFA ANTPHLVFDD VQREVNVPMV DATA SEQUENCE SIIDAVAEEI LKRGVRKVLL LGTKTTMTAD FYIKTLEEKG LEVVVPNDEE DATA SEQUENCE KEELNRIIFE ELAFGNLKNK EWIVRLIEKY RESEGIEGVI LGCTELPLAI DATA SEQUENCE KQGDVSVEVF DSAEIHMRKL IELASE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.657 32.600 0.094 0.000 1.302 2 K N 2.273 122.708 120.400 0.059 0.000 2.379 2 K HA 0.625 4.945 4.320 -0.001 0.000 0.284 2 K C 0.027 176.657 176.600 0.050 0.000 1.044 2 K CA 0.217 56.534 56.287 0.049 0.000 0.974 2 K CB -0.266 32.266 32.500 0.053 0.000 0.962 2 K HN 1.001 nan 8.250 nan 0.000 0.474 3 K N 1.647 122.068 120.400 0.035 0.000 2.322 3 K HA 0.317 4.636 4.320 -0.001 0.000 0.283 3 K C -0.168 176.451 176.600 0.032 0.000 1.042 3 K CA -0.051 56.254 56.287 0.030 0.000 0.958 3 K CB 0.598 33.108 32.500 0.017 0.000 0.984 3 K HN 0.612 nan 8.250 nan 0.000 0.473 4 I N 1.663 122.255 120.570 0.037 0.000 2.428 4 I HA 0.247 4.417 4.170 -0.001 0.000 0.289 4 I C 0.730 176.851 176.117 0.006 0.000 1.019 4 I CA -0.365 60.953 61.300 0.031 0.000 1.351 4 I CB 1.438 39.468 38.000 0.051 0.000 1.412 4 I HN 0.616 nan 8.210 nan 0.000 0.513 5 G N 6.862 115.662 108.800 0.001 0.000 2.530 5 G HA2 0.742 4.701 3.960 -0.001 0.000 0.316 5 G HA3 0.742 4.701 3.960 -0.001 0.000 0.316 5 G C -0.968 173.926 174.900 -0.011 0.000 1.298 5 G CA -0.397 44.701 45.100 -0.004 0.000 0.948 5 G HN 0.473 nan 8.290 nan 0.000 0.486 6 I N 2.375 122.943 120.570 -0.005 0.000 2.498 6 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 6 I C -0.470 175.666 176.117 0.032 0.000 1.032 6 I CA -0.780 60.513 61.300 -0.011 0.000 1.073 6 I CB 2.400 40.373 38.000 -0.045 0.000 1.251 6 I HN 0.248 nan 8.210 nan 0.000 0.426 7 I N 5.808 126.421 120.570 0.071 0.000 2.297 7 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 7 I C 0.743 176.898 176.117 0.063 0.000 1.033 7 I CA 0.103 61.479 61.300 0.126 0.000 1.253 7 I CB 1.059 39.205 38.000 0.243 0.000 1.396 7 I HN 0.676 nan 8.210 nan 0.000 0.476 8 G N 2.888 111.702 108.800 0.023 0.000 3.122 8 G HA2 0.582 4.542 3.960 -0.001 0.000 0.180 8 G HA3 0.582 4.542 3.960 -0.001 0.000 0.180 8 G C 0.742 175.614 174.900 -0.046 0.000 1.279 8 G CA -0.126 44.949 45.100 -0.042 0.000 0.987 8 G HN 0.779 nan 8.290 nan 0.000 0.589 9 G N -1.569 107.199 108.800 -0.053 0.000 2.267 9 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.257 9 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.257 9 G C 0.895 175.805 174.900 0.016 0.000 0.998 9 G CA 1.099 46.187 45.100 -0.021 0.000 0.620 9 G HN 1.277 nan 8.290 nan 0.000 0.529 10 T N 2.514 117.040 114.554 -0.048 0.000 4.029 10 T HA 0.455 4.805 4.350 -0.001 0.000 0.226 10 T C 0.502 175.104 174.700 -0.164 0.000 0.838 10 T CA 1.349 63.477 62.100 0.047 0.000 0.907 10 T CB -0.593 68.232 68.868 -0.071 0.000 1.296 10 T HN 1.207 nan 8.240 nan 0.000 0.711 11 T N 1.586 115.848 114.554 -0.488 0.000 1.903 11 T HA -0.059 4.290 4.350 -0.001 0.000 0.615 11 T C -2.215 172.309 174.700 -0.293 0.000 0.914 11 T CA -0.933 60.755 62.100 -0.686 0.000 3.257 11 T CB -0.320 68.166 68.868 -0.636 0.000 1.946 11 T HN 0.134 nan 8.240 nan 0.000 0.490 12 P HA -0.097 nan 4.420 nan 0.000 0.217 12 P C 1.357 178.611 177.300 -0.077 0.000 1.148 12 P CA 1.306 64.336 63.100 -0.117 0.000 0.828 12 P CB 0.206 31.847 31.700 -0.099 0.000 0.783 13 E N -0.864 119.269 120.200 -0.112 0.000 2.097 13 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 13 E C 2.171 178.785 176.600 0.024 0.000 1.000 13 E CA 1.723 58.086 56.400 -0.062 0.000 0.804 13 E CB -1.025 28.599 29.700 -0.126 0.000 0.740 13 E HN 0.164 nan 8.360 nan 0.000 0.454 14 S N -0.607 115.096 115.700 0.005 0.000 2.368 14 S HA -0.156 4.314 4.470 -0.001 0.000 0.224 14 S C 2.001 176.760 174.600 0.265 0.000 1.029 14 S CA 1.694 59.975 58.200 0.135 0.000 0.988 14 S CB -0.419 62.824 63.200 0.073 0.000 0.838 14 S HN 0.283 nan 8.310 nan 0.000 0.462 15 T N 2.614 117.233 114.554 0.108 0.000 2.777 15 T HA -0.021 4.329 4.350 -0.001 0.000 0.266 15 T C 1.683 176.498 174.700 0.192 0.000 1.040 15 T CA 1.323 63.481 62.100 0.097 0.000 1.141 15 T CB -0.499 68.360 68.868 -0.014 0.000 0.868 15 T HN 0.325 nan 8.240 nan 0.000 0.444 16 L N 0.308 121.617 121.223 0.144 0.000 2.042 16 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 16 L C 2.127 179.145 176.870 0.247 0.000 1.076 16 L CA 1.726 56.659 54.840 0.154 0.000 0.749 16 L CB -0.714 41.403 42.059 0.097 0.000 0.893 16 L HN 0.283 nan 8.230 nan 0.000 0.432 17 Y N -1.539 118.859 120.300 0.163 0.000 2.200 17 Y HA -0.292 4.258 4.550 -0.000 0.000 0.290 17 Y C 2.288 178.301 175.900 0.189 0.000 1.137 17 Y CA 1.819 60.007 58.100 0.146 0.000 1.163 17 Y CB -0.470 38.054 38.460 0.107 0.000 0.988 17 Y HN 0.241 nan 8.280 nan 0.000 0.518 18 Y N -1.442 118.965 120.300 0.177 0.000 2.165 18 Y HA -0.330 4.219 4.550 -0.001 0.000 0.286 18 Y C 2.462 178.429 175.900 0.111 0.000 1.155 18 Y CA 2.210 60.385 58.100 0.126 0.000 1.164 18 Y CB -1.203 37.352 38.460 0.160 0.000 0.978 18 Y HN 0.275 nan 8.280 nan 0.000 0.513 19 Y N 0.635 121.038 120.300 0.172 0.000 2.224 19 Y HA -0.301 4.249 4.550 -0.001 0.000 0.289 19 Y C 2.630 178.617 175.900 0.146 0.000 1.146 19 Y CA 1.972 60.150 58.100 0.130 0.000 1.182 19 Y CB -0.154 38.342 38.460 0.060 0.000 0.983 19 Y HN 0.026 nan 8.280 nan 0.000 0.524 20 K N 0.202 120.655 120.400 0.087 0.000 2.026 20 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 20 K C 2.005 178.523 176.600 -0.137 0.000 1.048 20 K CA 1.552 57.808 56.287 -0.051 0.000 0.929 20 K CB -0.010 32.420 32.500 -0.117 0.000 0.713 20 K HN 0.106 nan 8.250 nan 0.000 0.439 21 K N 0.059 120.314 120.400 -0.241 0.000 2.147 21 K HA -0.200 4.119 4.320 -0.001 0.000 0.205 21 K C 2.069 178.640 176.600 -0.048 0.000 1.049 21 K CA 1.296 57.458 56.287 -0.208 0.000 0.936 21 K CB -0.554 31.768 32.500 -0.296 0.000 0.722 21 K HN 0.371 nan 8.250 nan 0.000 0.446 22 Y N 1.639 121.864 120.300 -0.124 0.000 2.181 22 Y HA -0.161 4.389 4.550 -0.001 0.000 0.288 22 Y C 1.985 177.863 175.900 -0.038 0.000 1.146 22 Y CA 1.226 59.282 58.100 -0.073 0.000 1.164 22 Y CB -0.278 38.105 38.460 -0.129 0.000 0.982 22 Y HN -0.091 nan 8.280 nan 0.000 0.515 23 I N 0.248 120.721 120.570 -0.161 0.000 2.163 23 I HA -0.256 3.914 4.170 -0.001 0.000 0.240 23 I C 2.350 178.450 176.117 -0.027 0.000 1.081 23 I CA 1.669 62.914 61.300 -0.091 0.000 1.353 23 I CB -0.469 37.489 38.000 -0.070 0.000 1.054 23 I HN 0.246 nan 8.210 nan 0.000 0.407 24 E N 1.064 121.231 120.200 -0.056 0.000 2.033 24 E HA -0.249 4.100 4.350 -0.001 0.000 0.199 24 E C 2.274 178.827 176.600 -0.079 0.000 1.011 24 E CA 1.691 58.056 56.400 -0.058 0.000 0.815 24 E CB -0.199 29.459 29.700 -0.071 0.000 0.755 24 E HN 0.440 nan 8.360 nan 0.000 0.451 25 I N 0.936 121.457 120.570 -0.082 0.000 2.248 25 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 25 I C 2.453 178.502 176.117 -0.113 0.000 1.107 25 I CA 0.859 62.107 61.300 -0.086 0.000 1.373 25 I CB -0.264 37.715 38.000 -0.036 0.000 1.055 25 I HN 0.027 nan 8.210 nan 0.000 0.418 26 S N 0.424 116.068 115.700 -0.093 0.000 2.355 26 S HA -0.139 4.331 4.470 -0.001 0.000 0.222 26 S C 2.043 176.581 174.600 -0.102 0.000 1.031 26 S CA 1.178 59.378 58.200 0.000 0.000 0.993 26 S CB -0.250 62.789 63.200 -0.270 0.000 0.859 26 S HN 0.378 nan 8.310 nan 0.000 0.453 27 R N 1.040 121.426 120.500 -0.190 0.000 2.120 27 R HA -0.059 4.281 4.340 -0.001 0.000 0.234 27 R C 2.382 178.596 176.300 -0.144 0.000 1.123 27 R CA 1.237 57.237 56.100 -0.165 0.000 0.975 27 R CB -0.143 30.102 30.300 -0.092 0.000 0.866 27 R HN 0.513 nan 8.270 nan 0.000 0.446 28 E N 0.732 120.838 120.200 -0.157 0.000 2.230 28 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 28 E C 1.700 178.145 176.600 -0.258 0.000 0.987 28 E CA 0.844 57.141 56.400 -0.171 0.000 0.841 28 E CB 0.286 29.900 29.700 -0.144 0.000 0.783 28 E HN 0.156 nan 8.360 nan 0.000 0.481 29 K N -1.006 119.143 120.400 -0.418 0.000 2.244 29 K HA 0.094 4.413 4.320 -0.001 0.000 0.200 29 K C 0.094 176.204 176.600 -0.817 0.000 1.052 29 K CA 0.211 56.067 56.287 -0.719 0.000 0.980 29 K CB 0.326 32.172 32.500 -1.089 0.000 0.838 29 K HN -0.083 nan 8.250 nan 0.000 0.481 30 F N 1.073 120.924 119.950 -0.165 0.000 2.629 30 F HA 0.343 4.870 4.527 -0.001 0.000 0.386 30 F C 0.702 176.380 175.800 -0.203 0.000 1.135 30 F CA -1.272 56.589 58.000 -0.232 0.000 1.116 30 F CB 0.242 39.062 39.000 -0.300 0.000 1.426 30 F HN -0.201 nan 8.300 nan 0.000 0.501 31 E N -0.120 120.086 120.200 0.010 0.000 2.585 31 E HA 0.353 4.703 4.350 -0.001 0.000 0.256 31 E C -0.132 176.456 176.600 -0.019 0.000 1.383 31 E CA -0.419 55.963 56.400 -0.031 0.000 1.029 31 E CB 0.151 29.830 29.700 -0.035 0.000 1.044 31 E HN 0.512 nan 8.360 nan 0.000 0.595 32 K N 0.580 120.924 120.400 -0.094 0.000 2.326 32 K HA 0.105 4.424 4.320 -0.001 0.000 0.275 32 K C -0.163 176.373 176.600 -0.107 0.000 1.018 32 K CA 0.361 56.496 56.287 -0.252 0.000 0.962 32 K CB -0.716 31.486 32.500 -0.497 0.000 0.953 32 K HN 0.781 nan 8.250 nan 0.000 0.475 33 Y N -2.208 118.136 120.300 0.072 0.000 4.894 33 Y HA -0.255 4.294 4.550 -0.001 0.000 0.270 33 Y C 0.385 176.370 175.900 0.143 0.000 0.930 33 Y CA 0.360 58.559 58.100 0.165 0.000 1.814 33 Y CB -2.038 36.503 38.460 0.134 0.000 1.235 33 Y HN 0.729 nan 8.280 nan 0.000 0.480 34 F N 2.151 122.067 119.950 -0.057 0.000 2.445 34 F HA 0.466 4.992 4.527 -0.001 0.000 0.359 34 F C -0.347 175.154 175.800 -0.499 0.000 1.101 34 F CA -0.301 57.598 58.000 -0.168 0.000 1.177 34 F CB 0.213 39.114 39.000 -0.165 0.000 1.110 34 F HN -0.067 nan 8.300 nan 0.000 0.522 35 Y N 6.344 126.290 120.300 -0.591 0.000 2.331 35 Y HA 0.309 4.859 4.550 -0.001 0.000 0.326 35 Y C -2.152 173.407 175.900 -0.568 0.000 1.020 35 Y CA -2.640 55.189 58.100 -0.452 0.000 1.136 35 Y CB 0.990 39.298 38.460 -0.254 0.000 1.157 35 Y HN 0.454 nan 8.280 nan 0.000 0.444 36 P HA 0.010 nan 4.420 nan 0.000 0.267 36 P C -0.484 176.858 177.300 0.069 0.000 1.205 36 P CA -0.018 62.974 63.100 -0.180 0.000 0.765 36 P CB 0.941 32.626 31.700 -0.025 0.000 0.828 37 E N 2.263 122.453 120.200 -0.016 0.000 2.900 37 E HA -0.038 4.312 4.350 -0.001 0.000 0.259 37 E C -0.135 176.495 176.600 0.051 0.000 0.918 37 E CA 0.479 56.894 56.400 0.024 0.000 0.960 37 E CB 0.179 29.875 29.700 -0.007 0.000 0.908 37 E HN 0.387 nan 8.360 nan 0.000 0.511 38 L N 5.221 126.453 121.223 0.016 0.000 2.438 38 L HA 0.488 4.827 4.340 -0.001 0.000 0.270 38 L C -1.162 175.671 176.870 -0.060 0.000 0.972 38 L CA -0.631 54.167 54.840 -0.071 0.000 0.831 38 L CB 1.368 43.219 42.059 -0.346 0.000 1.273 38 L HN 0.501 nan 8.230 nan 0.000 0.405 39 I N 5.299 125.845 120.570 -0.040 0.000 2.493 39 I HA 0.518 4.687 4.170 -0.001 0.000 0.298 39 I C -0.436 175.666 176.117 -0.025 0.000 0.998 39 I CA -0.684 60.600 61.300 -0.026 0.000 1.137 39 I CB 2.360 40.361 38.000 0.001 0.000 1.310 39 I HN 0.458 nan 8.210 nan 0.000 0.445 40 I N 4.900 125.450 120.570 -0.033 0.000 2.582 40 I HA 0.294 4.463 4.170 -0.001 0.000 0.292 40 I C -1.432 174.682 176.117 -0.005 0.000 1.066 40 I CA -0.757 60.527 61.300 -0.028 0.000 1.053 40 I CB 2.312 40.259 38.000 -0.089 0.000 1.241 40 I HN 0.477 nan 8.210 nan 0.000 0.421 41 Y N 4.821 125.088 120.300 -0.055 0.000 2.388 41 Y HA 0.384 4.933 4.550 -0.001 0.000 0.328 41 Y C 0.010 175.879 175.900 -0.052 0.000 0.963 41 Y CA -0.244 57.829 58.100 -0.045 0.000 1.240 41 Y CB 1.600 40.043 38.460 -0.029 0.000 1.118 41 Y HN 0.502 nan 8.280 nan 0.000 0.484 42 S N 7.275 122.839 115.700 -0.227 0.000 2.404 42 S HA 0.399 4.868 4.470 -0.001 0.000 0.309 42 S C -0.321 174.222 174.600 -0.095 0.000 1.076 42 S CA -0.759 57.371 58.200 -0.116 0.000 1.095 42 S CB -0.789 62.327 63.200 -0.141 0.000 0.972 42 S HN 0.636 nan 8.310 nan 0.000 0.484 43 I N 3.119 123.726 120.570 0.062 0.000 2.764 43 I HA 0.449 4.619 4.170 -0.001 0.000 0.294 43 I C 0.502 176.672 176.117 0.088 0.000 1.045 43 I CA -0.467 60.905 61.300 0.121 0.000 1.340 43 I CB 0.449 38.518 38.000 0.116 0.000 1.436 43 I HN 0.371 nan 8.210 nan 0.000 0.567 44 N N 3.244 122.007 118.700 0.106 0.000 2.400 44 N HA -0.044 4.695 4.740 -0.001 0.000 0.267 44 N C 0.512 176.132 175.510 0.183 0.000 1.208 44 N CA 0.175 53.296 53.050 0.117 0.000 0.951 44 N CB -0.100 38.440 38.487 0.087 0.000 1.227 44 N HN 0.776 nan 8.380 nan 0.000 0.488 45 F N 4.737 124.726 119.950 0.064 0.000 2.192 45 F HA -0.266 4.260 4.527 -0.001 0.000 0.301 45 F C 2.215 178.132 175.800 0.196 0.000 1.079 45 F CA 2.283 60.359 58.000 0.126 0.000 1.303 45 F CB -0.196 38.841 39.000 0.062 0.000 1.024 45 F HN 0.598 nan 8.300 nan 0.000 0.494 46 K N 0.422 120.875 120.400 0.088 0.000 2.026 46 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 46 K C 1.844 178.418 176.600 -0.045 0.000 1.048 46 K CA 1.888 58.179 56.287 0.008 0.000 0.929 46 K CB -1.251 31.284 32.500 0.059 0.000 0.713 46 K HN 0.583 nan 8.250 nan 0.000 0.439 47 E N -1.781 118.424 120.200 0.007 0.000 2.511 47 E HA 0.098 4.447 4.350 -0.001 0.000 0.196 47 E C 1.232 177.832 176.600 0.000 0.000 1.066 47 E CA 0.288 56.685 56.400 -0.005 0.000 0.871 47 E CB -0.124 29.596 29.700 0.032 0.000 0.863 47 E HN 0.630 nan 8.360 nan 0.000 0.520 48 F N -0.773 119.055 119.950 -0.203 0.000 2.536 48 F HA 0.093 4.620 4.527 -0.001 0.000 0.278 48 F C 1.574 177.155 175.800 -0.365 0.000 0.945 48 F CA -0.121 57.732 58.000 -0.245 0.000 1.244 48 F CB -0.210 38.692 39.000 -0.163 0.000 1.118 48 F HN -0.053 nan 8.300 nan 0.000 0.725 49 F N 1.902 121.437 119.950 -0.692 0.000 2.102 49 F HA -0.067 4.459 4.527 -0.001 0.000 0.298 49 F C 0.990 176.478 175.800 -0.521 0.000 1.105 49 F CA 1.655 59.200 58.000 -0.760 0.000 1.239 49 F CB -0.554 37.785 39.000 -1.103 0.000 0.991 49 F HN 0.063 nan 8.300 nan 0.000 0.474 50 Q N 1.214 120.728 119.800 -0.476 0.000 2.842 50 Q HA 0.138 4.478 4.340 -0.001 0.000 0.323 50 Q C -0.807 174.993 176.000 -0.334 0.000 1.111 50 Q CA -0.375 55.157 55.803 -0.452 0.000 1.047 50 Q CB -0.102 28.476 28.738 -0.267 0.000 1.280 50 Q HN 0.161 nan 8.270 nan 0.000 0.475 51 N N 2.239 120.696 118.700 -0.404 0.000 2.426 51 N HA 0.165 4.904 4.740 -0.001 0.000 0.275 51 N C -1.529 173.824 175.510 -0.261 0.000 1.019 51 N CA -1.730 51.135 53.050 -0.309 0.000 0.941 51 N CB 1.416 39.679 38.487 -0.373 0.000 1.123 51 N HN 0.186 nan 8.380 nan 0.000 0.486 52 P HA -0.057 nan 4.420 nan 0.000 0.225 52 P C -0.150 177.070 177.300 -0.133 0.000 1.148 52 P CA 1.178 64.192 63.100 -0.143 0.000 0.779 52 P CB 0.454 32.092 31.700 -0.103 0.000 0.780 53 E N -0.094 120.022 120.200 -0.140 0.000 2.437 53 E HA 0.287 4.636 4.350 -0.001 0.000 0.195 53 E C 1.190 177.707 176.600 -0.139 0.000 1.029 53 E CA -0.060 56.273 56.400 -0.111 0.000 0.948 53 E CB -0.008 29.644 29.700 -0.079 0.000 1.082 53 E HN 0.162 nan 8.360 nan 0.000 0.456 54 G N 1.550 110.216 108.800 -0.223 0.000 2.602 54 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.306 54 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.306 54 G C 0.392 175.081 174.900 -0.352 0.000 1.301 54 G CA 0.485 45.400 45.100 -0.309 0.000 0.974 54 G HN 0.516 nan 8.290 nan 0.000 0.547 55 W N 0.230 121.430 121.300 -0.167 0.000 2.525 55 W HA 0.210 4.869 4.660 -0.002 0.000 0.259 55 W C 2.529 178.983 176.519 -0.109 0.000 1.253 55 W CA 0.942 58.193 57.345 -0.156 0.000 1.262 55 W CB 0.017 29.404 29.460 -0.123 0.000 1.122 55 W HN 0.645 nan 8.180 nan 0.000 0.607 56 E N 0.034 120.288 120.200 0.089 0.000 2.150 56 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 56 E C 2.350 178.959 176.600 0.015 0.000 0.985 56 E CA 1.762 58.193 56.400 0.053 0.000 0.814 56 E CB -0.747 28.966 29.700 0.021 0.000 0.752 56 E HN 0.138 nan 8.360 nan 0.000 0.466 57 G N -0.120 108.653 108.800 -0.045 0.000 2.453 57 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.215 57 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.215 57 G C 1.575 176.447 174.900 -0.045 0.000 1.147 57 G CA 0.222 45.287 45.100 -0.058 0.000 0.802 57 G HN 0.139 nan 8.290 nan 0.000 0.535 58 R N 0.601 121.033 120.500 -0.114 0.000 2.092 58 R HA 0.009 4.349 4.340 -0.001 0.000 0.231 58 R C 2.445 178.863 176.300 0.197 0.000 1.119 58 R CA 1.108 57.168 56.100 -0.066 0.000 0.970 58 R CB -0.218 29.803 30.300 -0.465 0.000 0.864 58 R HN 0.275 nan 8.270 nan 0.000 0.440 59 K N 0.748 121.253 120.400 0.176 0.000 2.097 59 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 59 K C 2.063 178.729 176.600 0.110 0.000 1.049 59 K CA 1.027 57.413 56.287 0.165 0.000 0.933 59 K CB -0.017 32.561 32.500 0.130 0.000 0.717 59 K HN 0.111 nan 8.250 nan 0.000 0.442 60 K N 0.881 121.327 120.400 0.077 0.000 2.057 60 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 60 K C 2.138 178.768 176.600 0.050 0.000 1.049 60 K CA 1.185 57.501 56.287 0.047 0.000 0.931 60 K CB -0.130 32.386 32.500 0.026 0.000 0.714 60 K HN 0.116 nan 8.250 nan 0.000 0.440 61 I N 1.202 121.823 120.570 0.086 0.000 2.179 61 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 61 I C 2.245 178.394 176.117 0.053 0.000 1.088 61 I CA 1.159 62.511 61.300 0.087 0.000 1.357 61 I CB -0.262 37.848 38.000 0.184 0.000 1.051 61 I HN 0.116 nan 8.210 nan 0.000 0.409 62 L N 0.363 121.652 121.223 0.110 0.000 2.017 62 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 62 L C 2.548 179.467 176.870 0.082 0.000 1.073 62 L CA 1.560 56.463 54.840 0.106 0.000 0.745 62 L CB -0.539 41.617 42.059 0.161 0.000 0.894 62 L HN 0.218 nan 8.230 nan 0.000 0.432 63 I N 0.052 120.661 120.570 0.065 0.000 2.286 63 I HA -0.325 3.844 4.170 -0.001 0.000 0.248 63 I C 2.561 178.650 176.117 -0.046 0.000 1.115 63 I CA 1.346 62.654 61.300 0.014 0.000 1.392 63 I CB -0.556 37.451 38.000 0.011 0.000 1.065 63 I HN 0.480 nan 8.210 nan 0.000 0.418 64 N N 1.799 120.462 118.700 -0.062 0.000 2.069 64 N HA -0.211 4.529 4.740 -0.001 0.000 0.191 64 N C 1.928 177.280 175.510 -0.264 0.000 1.031 64 N CA 2.020 54.996 53.050 -0.124 0.000 0.852 64 N CB 0.022 38.452 38.487 -0.096 0.000 1.018 64 N HN 0.337 nan 8.380 nan 0.000 0.423 65 A N 0.940 123.544 122.820 -0.359 0.000 1.902 65 A HA 0.077 4.397 4.320 -0.001 0.000 0.217 65 A C 2.504 179.876 177.584 -0.354 0.000 1.181 65 A CA 1.909 53.536 52.037 -0.684 0.000 0.623 65 A CB -1.020 17.685 19.000 -0.491 0.000 0.818 65 A HN 0.522 nan 8.150 nan 0.000 0.443 66 A N -0.058 122.665 122.820 -0.161 0.000 1.883 66 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 66 A C 2.122 179.644 177.584 -0.104 0.000 1.186 66 A CA 1.905 53.883 52.037 -0.099 0.000 0.624 66 A CB -0.462 18.497 19.000 -0.068 0.000 0.822 66 A HN 0.545 nan 8.150 nan 0.000 0.444 67 K N -0.440 119.895 120.400 -0.110 0.000 2.097 67 K HA -0.018 4.302 4.320 -0.001 0.000 0.205 67 K C 2.323 178.873 176.600 -0.084 0.000 1.050 67 K CA 0.949 57.186 56.287 -0.084 0.000 0.938 67 K CB -0.308 32.148 32.500 -0.072 0.000 0.718 67 K HN 0.455 nan 8.250 nan 0.000 0.442 68 A N 1.693 124.430 122.820 -0.138 0.000 1.858 68 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 68 A C 2.145 179.714 177.584 -0.025 0.000 1.190 68 A CA 1.297 53.279 52.037 -0.092 0.000 0.617 68 A CB -0.749 18.131 19.000 -0.200 0.000 0.827 68 A HN 0.155 nan 8.150 nan 0.000 0.443 69 L N -0.587 120.615 121.223 -0.036 0.000 2.043 69 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 69 L C 2.651 179.518 176.870 -0.005 0.000 1.075 69 L CA 1.871 56.716 54.840 0.009 0.000 0.752 69 L CB -0.661 41.400 42.059 0.003 0.000 0.891 69 L HN 0.499 nan 8.230 nan 0.000 0.432 70 E N -0.253 119.932 120.200 -0.025 0.000 2.077 70 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 70 E C 2.342 178.935 176.600 -0.011 0.000 0.989 70 E CA 0.930 57.318 56.400 -0.021 0.000 0.800 70 E CB -0.091 29.590 29.700 -0.030 0.000 0.746 70 E HN 0.398 nan 8.360 nan 0.000 0.452 71 R N 0.159 120.653 120.500 -0.011 0.000 2.152 71 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 71 R C 2.098 178.401 176.300 0.005 0.000 1.117 71 R CA 0.990 57.088 56.100 -0.003 0.000 0.981 71 R CB -0.090 30.208 30.300 -0.003 0.000 0.870 71 R HN 0.083 nan 8.270 nan 0.000 0.451 72 A N -0.684 122.143 122.820 0.011 0.000 2.169 72 A HA 0.179 4.499 4.320 -0.001 0.000 0.212 72 A C 1.368 178.957 177.584 0.009 0.000 1.153 72 A CA 1.055 53.101 52.037 0.015 0.000 0.756 72 A CB 0.252 19.268 19.000 0.028 0.000 0.813 72 A HN 0.449 nan 8.150 nan 0.000 0.471 73 G N -2.416 106.387 108.800 0.005 0.000 2.205 73 G HA2 0.203 4.162 3.960 -0.001 0.000 0.180 73 G HA3 0.203 4.162 3.960 -0.001 0.000 0.180 73 G C 0.326 175.228 174.900 0.005 0.000 1.004 73 G CA -0.025 45.078 45.100 0.004 0.000 0.670 73 G HN 1.422 nan 8.290 nan 0.000 0.496 74 A N 0.388 123.209 122.820 0.003 0.000 2.491 74 A HA 0.596 4.915 4.320 -0.001 0.000 0.261 74 A C 0.960 178.544 177.584 -0.000 0.000 1.101 74 A CA 1.075 53.113 52.037 0.002 0.000 0.772 74 A CB 0.124 19.123 19.000 -0.002 0.000 1.043 74 A HN 0.501 nan 8.150 nan 0.000 0.501 75 E N 1.108 121.312 120.200 0.008 0.000 2.476 75 E HA 0.213 4.562 4.350 -0.001 0.000 0.199 75 E C -0.836 175.771 176.600 0.012 0.000 1.021 75 E CA 0.056 56.462 56.400 0.009 0.000 0.907 75 E CB 0.462 30.172 29.700 0.017 0.000 0.974 75 E HN 0.475 nan 8.360 nan 0.000 0.489 76 L N 1.484 122.715 121.223 0.013 0.000 2.528 76 L HA 0.424 4.763 4.340 -0.001 0.000 0.267 76 L C -1.459 175.413 176.870 0.003 0.000 0.961 76 L CA -0.308 54.543 54.840 0.018 0.000 0.866 76 L CB 1.432 43.517 42.059 0.043 0.000 1.248 76 L HN -0.104 nan 8.230 nan 0.000 0.404 77 I N 3.507 124.063 120.570 -0.022 0.000 2.648 77 I HA 0.926 5.096 4.170 -0.001 0.000 0.304 77 I C -0.134 175.942 176.117 -0.068 0.000 1.009 77 I CA -0.700 60.565 61.300 -0.059 0.000 1.114 77 I CB 2.047 39.983 38.000 -0.107 0.000 1.293 77 I HN 0.751 nan 8.210 nan 0.000 0.449 78 A N 4.178 126.945 122.820 -0.089 0.000 2.605 78 A HA 0.639 4.958 4.320 -0.001 0.000 0.294 78 A C -1.477 176.102 177.584 -0.008 0.000 1.062 78 A CA -0.509 51.498 52.037 -0.049 0.000 0.682 78 A CB 0.907 19.914 19.000 0.012 0.000 1.278 78 A HN 0.529 nan 8.150 nan 0.000 0.410 79 F N 1.190 121.256 119.950 0.195 0.000 2.420 79 F HA 0.471 4.998 4.527 -0.001 0.000 0.352 79 F C 1.226 177.102 175.800 0.126 0.000 1.108 79 F CA -0.148 57.916 58.000 0.106 0.000 1.162 79 F CB 1.732 40.737 39.000 0.009 0.000 1.118 79 F HN 0.696 nan 8.300 nan 0.000 0.510 80 A N 4.084 126.928 122.820 0.041 0.000 3.202 80 A HA 0.695 5.015 4.320 -0.001 0.000 0.258 80 A C 0.098 177.615 177.584 -0.113 0.000 1.572 80 A CA 0.179 51.907 52.037 -0.515 0.000 1.241 80 A CB -0.650 17.914 19.000 -0.728 0.000 1.127 80 A HN 0.843 nan 8.150 nan 0.000 0.648 81 A N -0.167 122.800 122.820 0.246 0.000 2.544 81 A HA 0.570 4.890 4.320 -0.001 0.000 0.291 81 A C 0.112 177.965 177.584 0.449 0.000 1.055 81 A CA -0.511 51.699 52.037 0.288 0.000 0.651 81 A CB 0.210 19.320 19.000 0.182 0.000 1.296 81 A HN 0.163 nan 8.150 nan 0.000 0.431 82 N N -0.072 118.832 118.700 0.339 0.000 2.322 82 N HA -0.048 4.692 4.740 -0.001 0.000 0.186 82 N C 2.045 177.868 175.510 0.521 0.000 1.037 82 N CA 2.401 55.655 53.050 0.341 0.000 0.869 82 N CB -0.676 37.828 38.487 0.029 0.000 1.036 82 N HN 0.938 nan 8.380 nan 0.000 0.439 83 T N 0.183 115.013 114.554 0.460 0.000 2.699 83 T HA -0.061 4.288 4.350 -0.001 0.000 0.268 83 T C -0.962 174.047 174.700 0.516 0.000 1.036 83 T CA 1.056 63.498 62.100 0.569 0.000 1.147 83 T CB -1.467 67.759 68.868 0.597 0.000 0.862 83 T HN 0.035 nan 8.240 nan 0.000 0.446 84 P HA -0.118 nan 4.420 nan 0.000 0.218 84 P C 0.772 178.029 177.300 -0.071 0.000 1.146 84 P CA 1.331 64.494 63.100 0.105 0.000 0.820 84 P CB -0.357 31.086 31.700 -0.429 0.000 0.778 85 H N -1.989 117.229 119.070 0.246 0.000 2.561 85 H HA 0.037 4.593 4.556 -0.001 0.000 0.278 85 H C 1.766 177.054 175.328 -0.066 0.000 1.014 85 H CA 0.434 56.709 56.048 0.379 0.000 1.211 85 H CB -0.768 29.312 29.762 0.530 0.000 1.365 85 H HN 0.114 nan 8.280 nan 0.000 0.594 86 L N 0.582 121.460 121.223 -0.574 0.000 2.376 86 L HA -0.047 4.292 4.340 -0.001 0.000 0.219 86 L C 0.640 177.041 176.870 -0.782 0.000 1.133 86 L CA 0.692 54.707 54.840 -1.375 0.000 0.816 86 L CB 0.340 41.448 42.059 -1.584 0.000 0.933 86 L HN 0.262 nan 8.230 nan 0.000 0.449 87 V N -5.438 114.218 119.914 -0.431 0.000 2.838 87 V HA 0.091 4.210 4.120 -0.001 0.000 0.363 87 V C 1.095 177.249 176.094 0.099 0.000 1.324 87 V CA -0.541 61.647 62.300 -0.188 0.000 1.220 87 V CB -0.640 31.088 31.823 -0.159 0.000 1.328 87 V HN 0.154 nan 8.190 nan 0.000 0.595 88 F N 3.601 123.588 119.950 0.062 0.000 2.102 88 F HA -0.129 4.397 4.527 -0.000 0.000 0.298 88 F C 2.062 177.919 175.800 0.096 0.000 1.105 88 F CA 2.703 60.818 58.000 0.192 0.000 1.239 88 F CB 0.103 39.225 39.000 0.204 0.000 0.991 88 F HN 0.515 nan 8.300 nan 0.000 0.474 89 D N -0.459 120.060 120.400 0.198 0.000 2.097 89 D HA -0.230 4.409 4.640 -0.001 0.000 0.195 89 D C 1.679 177.966 176.300 -0.021 0.000 0.989 89 D CA 1.774 55.820 54.000 0.077 0.000 0.827 89 D CB -1.158 39.703 40.800 0.101 0.000 0.966 89 D HN 0.274 nan 8.370 nan 0.000 0.456 90 D N 0.485 120.882 120.400 -0.004 0.000 2.092 90 D HA -0.126 4.513 4.640 -0.001 0.000 0.193 90 D C 2.411 178.694 176.300 -0.028 0.000 0.994 90 D CA 1.156 55.150 54.000 -0.011 0.000 0.828 90 D CB -0.426 40.376 40.800 0.004 0.000 0.963 90 D HN 0.161 nan 8.370 nan 0.000 0.450 91 V N 1.207 121.110 119.914 -0.018 0.000 2.332 91 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 91 V C 2.548 178.549 176.094 -0.154 0.000 1.055 91 V CA 1.437 63.720 62.300 -0.029 0.000 1.038 91 V CB -0.439 31.457 31.823 0.122 0.000 0.651 91 V HN 0.158 nan 8.190 nan 0.000 0.450 92 Q N -0.001 119.625 119.800 -0.291 0.000 2.170 92 Q HA -0.154 4.185 4.340 -0.001 0.000 0.203 92 Q C 2.431 178.339 176.000 -0.154 0.000 0.976 92 Q CA 1.447 57.061 55.803 -0.315 0.000 0.858 92 Q CB -0.250 28.236 28.738 -0.420 0.000 0.907 92 Q HN 0.597 nan 8.270 nan 0.000 0.433 93 R N 0.132 120.571 120.500 -0.102 0.000 2.152 93 R HA -0.109 4.231 4.340 -0.001 0.000 0.232 93 R C 1.515 177.785 176.300 -0.050 0.000 1.117 93 R CA 1.015 57.081 56.100 -0.057 0.000 0.981 93 R CB 0.156 30.436 30.300 -0.034 0.000 0.870 93 R HN 0.186 nan 8.270 nan 0.000 0.451 94 E N -0.092 120.074 120.200 -0.057 0.000 2.460 94 E HA 0.069 4.419 4.350 -0.001 0.000 0.200 94 E C -0.002 176.564 176.600 -0.056 0.000 1.011 94 E CA 0.179 56.551 56.400 -0.045 0.000 0.912 94 E CB 0.655 30.335 29.700 -0.033 0.000 0.953 94 E HN -0.016 nan 8.360 nan 0.000 0.494 95 V N 2.761 122.626 119.914 -0.082 0.000 2.385 95 V HA 0.119 4.239 4.120 -0.001 0.000 0.269 95 V C 0.759 176.810 176.094 -0.073 0.000 1.043 95 V CA -0.141 62.106 62.300 -0.089 0.000 0.906 95 V CB 0.599 32.340 31.823 -0.136 0.000 0.995 95 V HN 0.115 nan 8.190 nan 0.000 0.467 96 N N 3.314 121.983 118.700 -0.053 0.000 2.416 96 N HA 0.180 4.919 4.740 -0.001 0.000 0.215 96 N C -0.499 174.990 175.510 -0.034 0.000 1.208 96 N CA -0.092 52.935 53.050 -0.038 0.000 0.834 96 N CB 0.473 38.943 38.487 -0.028 0.000 1.072 96 N HN 0.410 nan 8.380 nan 0.000 0.472 97 V N 1.103 120.990 119.914 -0.045 0.000 2.808 97 V HA 0.309 4.429 4.120 -0.001 0.000 0.308 97 V C -2.334 173.734 176.094 -0.042 0.000 1.099 97 V CA -1.970 60.309 62.300 -0.035 0.000 0.920 97 V CB 2.601 34.404 31.823 -0.034 0.000 1.014 97 V HN -0.045 nan 8.190 nan 0.000 0.425 98 P HA 0.221 nan 4.420 nan 0.000 0.266 98 P C -0.731 176.568 177.300 -0.002 0.000 1.195 98 P CA 0.326 63.427 63.100 0.002 0.000 0.768 98 P CB 0.325 32.043 31.700 0.030 0.000 0.838 99 M N 2.011 121.618 119.600 0.012 0.000 2.528 99 M HA 0.408 4.888 4.480 -0.001 0.000 0.321 99 M C -0.547 175.913 176.300 0.267 0.000 1.153 99 M CA -1.052 54.270 55.300 0.036 0.000 0.951 99 M CB 2.452 34.918 32.600 -0.223 0.000 1.705 99 M HN 0.044 nan 8.290 nan 0.000 0.451 100 V N 2.167 122.254 119.914 0.288 0.000 2.347 100 V HA 0.473 4.592 4.120 -0.001 0.000 0.280 100 V C -0.418 175.937 176.094 0.435 0.000 1.021 100 V CA -0.217 62.277 62.300 0.324 0.000 0.847 100 V CB 1.587 33.564 31.823 0.257 0.000 0.990 100 V HN 0.880 nan 8.190 nan 0.000 0.444 101 S N 5.410 121.203 115.700 0.154 0.000 2.523 101 S HA 0.276 4.746 4.470 -0.001 0.000 0.275 101 S C 1.062 175.568 174.600 -0.157 0.000 1.281 101 S CA -0.145 57.967 58.200 -0.147 0.000 1.050 101 S CB 0.837 63.626 63.200 -0.685 0.000 0.937 101 S HN 0.909 nan 8.310 nan 0.000 0.492 102 I N 5.512 125.824 120.570 -0.429 0.000 2.286 102 I HA -0.153 4.017 4.170 -0.001 0.000 0.248 102 I C 1.597 177.454 176.117 -0.433 0.000 1.115 102 I CA 1.436 62.235 61.300 -0.834 0.000 1.392 102 I CB -0.049 37.429 38.000 -0.870 0.000 1.065 102 I HN 0.797 nan 8.210 nan 0.000 0.418 103 I N 0.747 121.068 120.570 -0.416 0.000 2.226 103 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 103 I C 1.949 177.899 176.117 -0.278 0.000 1.100 103 I CA 1.393 62.470 61.300 -0.372 0.000 1.374 103 I CB -0.670 37.102 38.000 -0.380 0.000 1.057 103 I HN 0.239 nan 8.210 nan 0.000 0.413 104 D N 1.169 121.435 120.400 -0.223 0.000 2.144 104 D HA -0.121 4.518 4.640 -0.001 0.000 0.200 104 D C 2.273 178.512 176.300 -0.103 0.000 0.978 104 D CA 1.505 55.420 54.000 -0.143 0.000 0.833 104 D CB -0.204 40.538 40.800 -0.097 0.000 0.961 104 D HN 0.339 nan 8.370 nan 0.000 0.470 105 A N 0.752 123.521 122.820 -0.086 0.000 1.902 105 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 105 A C 2.474 180.025 177.584 -0.054 0.000 1.181 105 A CA 2.183 54.209 52.037 -0.019 0.000 0.623 105 A CB -0.872 18.168 19.000 0.066 0.000 0.818 105 A HN 0.224 nan 8.150 nan 0.000 0.443 106 V N -2.265 117.578 119.914 -0.118 0.000 2.307 106 V HA -0.026 4.094 4.120 -0.001 0.000 0.245 106 V C 2.603 178.558 176.094 -0.232 0.000 1.045 106 V CA 1.753 63.960 62.300 -0.155 0.000 1.024 106 V CB -1.646 30.072 31.823 -0.175 0.000 0.651 106 V HN 0.506 nan 8.190 nan 0.000 0.449 107 A N 0.461 123.143 122.820 -0.231 0.000 1.940 107 A HA -0.276 4.043 4.320 -0.001 0.000 0.219 107 A C 2.331 179.815 177.584 -0.166 0.000 1.176 107 A CA 2.207 54.109 52.037 -0.225 0.000 0.631 107 A CB -0.718 18.163 19.000 -0.200 0.000 0.814 107 A HN 0.781 nan 8.150 nan 0.000 0.446 108 E N -0.611 119.520 120.200 -0.115 0.000 2.051 108 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 108 E C 1.965 178.533 176.600 -0.052 0.000 0.991 108 E CA 1.186 57.546 56.400 -0.066 0.000 0.799 108 E CB -0.145 29.536 29.700 -0.031 0.000 0.748 108 E HN 0.491 nan 8.360 nan 0.000 0.449 109 E N 0.704 120.876 120.200 -0.046 0.000 2.051 109 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 109 E C 2.221 178.824 176.600 0.005 0.000 0.991 109 E CA 0.996 57.411 56.400 0.025 0.000 0.799 109 E CB -0.255 29.506 29.700 0.103 0.000 0.748 109 E HN 0.435 nan 8.360 nan 0.000 0.449 110 I N 0.725 121.124 120.570 -0.284 0.000 2.127 110 I HA -0.320 3.849 4.170 -0.001 0.000 0.241 110 I C 2.485 178.534 176.117 -0.115 0.000 1.075 110 I CA 1.057 62.078 61.300 -0.466 0.000 1.334 110 I CB -0.369 37.214 38.000 -0.695 0.000 1.040 110 I HN 0.078 nan 8.210 nan 0.000 0.405 111 L N 0.472 121.630 121.223 -0.109 0.000 2.131 111 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 111 L C 2.600 179.467 176.870 -0.005 0.000 1.092 111 L CA 1.292 56.102 54.840 -0.050 0.000 0.759 111 L CB -0.582 41.442 42.059 -0.059 0.000 0.903 111 L HN 0.248 nan 8.230 nan 0.000 0.435 112 K N 0.625 121.031 120.400 0.009 0.000 2.155 112 K HA -0.135 4.185 4.320 -0.001 0.000 0.203 112 K C 2.031 178.664 176.600 0.054 0.000 1.052 112 K CA 1.066 57.371 56.287 0.030 0.000 0.948 112 K CB 0.131 32.651 32.500 0.034 0.000 0.728 112 K HN 0.129 nan 8.250 nan 0.000 0.448 113 R N -0.844 119.718 120.500 0.103 0.000 2.313 113 R HA 0.039 4.379 4.340 -0.001 0.000 0.199 113 R C 0.816 177.169 176.300 0.089 0.000 0.958 113 R CA 0.664 56.834 56.100 0.116 0.000 1.047 113 R CB 0.299 30.724 30.300 0.208 0.000 0.955 113 R HN 0.531 nan 8.270 nan 0.000 0.481 114 G N 0.303 109.142 108.800 0.066 0.000 2.159 114 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.256 114 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.256 114 G C 0.146 175.075 174.900 0.049 0.000 0.977 114 G CA 0.271 45.397 45.100 0.044 0.000 0.652 114 G HN 0.329 nan 8.290 nan 0.000 0.531 115 V N -1.552 118.410 119.914 0.079 0.000 2.743 115 V HA 0.891 5.010 4.120 -0.001 0.000 0.301 115 V C 1.026 177.130 176.094 0.016 0.000 1.057 115 V CA -0.468 61.875 62.300 0.072 0.000 1.006 115 V CB 1.630 33.549 31.823 0.160 0.000 1.024 115 V HN 0.120 nan 8.190 nan 0.000 0.473 116 R N 2.031 122.535 120.500 0.007 0.000 2.517 116 R HA 0.376 4.715 4.340 -0.001 0.000 0.265 116 R C 0.099 176.384 176.300 -0.025 0.000 0.921 116 R CA 0.009 56.097 56.100 -0.020 0.000 1.054 116 R CB 0.397 30.689 30.300 -0.014 0.000 1.340 116 R HN 0.781 nan 8.270 nan 0.000 0.551 117 K N 1.576 121.974 120.400 -0.004 0.000 2.471 117 K HA 0.393 4.712 4.320 -0.001 0.000 0.252 117 K C -0.890 175.718 176.600 0.014 0.000 0.938 117 K CA -0.495 55.791 56.287 -0.003 0.000 0.796 117 K CB 1.910 34.417 32.500 0.011 0.000 1.161 117 K HN -0.109 nan 8.250 nan 0.000 0.425 118 V N 1.229 121.139 119.914 -0.006 0.000 3.078 118 V HA 0.618 4.737 4.120 -0.001 0.000 0.311 118 V C -1.378 174.708 176.094 -0.013 0.000 1.138 118 V CA -1.266 61.042 62.300 0.013 0.000 1.007 118 V CB 1.698 33.517 31.823 -0.007 0.000 1.045 118 V HN 0.686 nan 8.190 nan 0.000 0.432 119 L N 3.221 124.438 121.223 -0.009 0.000 2.257 119 L HA 0.666 5.005 4.340 -0.001 0.000 0.290 119 L C -0.563 176.275 176.870 -0.054 0.000 1.044 119 L CA -0.411 54.378 54.840 -0.084 0.000 0.810 119 L CB 1.018 43.007 42.059 -0.117 0.000 1.193 119 L HN 0.858 nan 8.230 nan 0.000 0.425 120 L N 6.629 127.812 121.223 -0.067 0.000 2.260 120 L HA 0.513 4.852 4.340 -0.001 0.000 0.289 120 L C -1.143 175.706 176.870 -0.036 0.000 1.057 120 L CA 0.278 55.106 54.840 -0.019 0.000 0.811 120 L CB 0.356 42.421 42.059 0.011 0.000 1.184 120 L HN 0.600 nan 8.230 nan 0.000 0.429 121 L N 5.318 126.532 121.223 -0.014 0.000 2.333 121 L HA 1.014 5.353 4.340 -0.001 0.000 0.269 121 L C 0.483 177.343 176.870 -0.017 0.000 1.010 121 L CA -0.366 54.466 54.840 -0.013 0.000 0.818 121 L CB 1.817 43.876 42.059 0.000 0.000 1.306 121 L HN 0.807 nan 8.230 nan 0.000 0.430 122 G N -0.131 108.661 108.800 -0.014 0.000 2.344 122 G HA2 0.231 4.190 3.960 -0.001 0.000 0.282 122 G HA3 0.231 4.190 3.960 -0.001 0.000 0.282 122 G C -0.748 174.145 174.900 -0.013 0.000 1.281 122 G CA -0.138 44.939 45.100 -0.038 0.000 0.877 122 G HN 0.640 nan 8.290 nan 0.000 0.494 123 T N -1.997 112.545 114.554 -0.020 0.000 2.748 123 T HA 0.478 4.827 4.350 -0.001 0.000 0.304 123 T C 1.867 176.616 174.700 0.081 0.000 1.041 123 T CA 1.446 63.578 62.100 0.053 0.000 1.033 123 T CB 0.839 69.761 68.868 0.090 0.000 0.995 123 T HN 1.709 nan 8.240 nan 0.000 0.536 124 K N 0.591 121.068 120.400 0.128 0.000 2.113 124 K HA -0.125 4.194 4.320 -0.001 0.000 0.208 124 K C 2.484 179.136 176.600 0.088 0.000 1.047 124 K CA 2.438 58.786 56.287 0.101 0.000 0.928 124 K CB -1.921 30.642 32.500 0.106 0.000 0.716 124 K HN 0.805 nan 8.250 nan 0.000 0.446 125 T N 0.918 115.540 114.554 0.112 0.000 2.674 125 T HA -0.157 4.193 4.350 -0.001 0.000 0.265 125 T C 2.372 177.108 174.700 0.060 0.000 1.039 125 T CA 2.281 64.450 62.100 0.114 0.000 1.150 125 T CB -0.577 68.389 68.868 0.164 0.000 0.864 125 T HN 0.822 nan 8.240 nan 0.000 0.427 126 T N 0.463 115.021 114.554 0.008 0.000 2.995 126 T HA 0.094 4.443 4.350 -0.001 0.000 0.269 126 T C 1.794 176.430 174.700 -0.107 0.000 1.091 126 T CA 0.695 62.728 62.100 -0.111 0.000 1.128 126 T CB -0.448 68.318 68.868 -0.170 0.000 0.891 126 T HN 0.270 nan 8.240 nan 0.000 0.492 127 M N 1.832 121.414 119.600 -0.030 0.000 2.556 127 M HA 0.134 4.613 4.480 -0.001 0.000 0.245 127 M C 1.799 178.102 176.300 0.006 0.000 1.128 127 M CA 0.930 56.223 55.300 -0.012 0.000 1.069 127 M CB 0.110 32.713 32.600 0.005 0.000 1.469 127 M HN 0.484 nan 8.290 nan 0.000 0.494 128 T N -3.319 111.247 114.554 0.018 0.000 3.040 128 T HA 0.428 4.778 4.350 -0.001 0.000 0.266 128 T C 0.660 175.388 174.700 0.046 0.000 1.005 128 T CA -0.297 61.826 62.100 0.038 0.000 0.906 128 T CB 0.103 69.006 68.868 0.059 0.000 1.082 128 T HN 0.171 nan 8.240 nan 0.000 0.531 129 A N 2.261 125.087 122.820 0.011 0.000 2.639 129 A HA 0.260 4.579 4.320 -0.001 0.000 0.295 129 A C 1.255 178.808 177.584 -0.052 0.000 1.443 129 A CA -0.317 51.717 52.037 -0.004 0.000 1.117 129 A CB -0.373 18.526 19.000 -0.169 0.000 1.098 129 A HN 0.367 nan 8.150 nan 0.000 0.552 130 D N 2.286 122.723 120.400 0.061 0.000 2.116 130 D HA -0.257 4.383 4.640 -0.001 0.000 0.193 130 D C 1.561 177.883 176.300 0.037 0.000 0.998 130 D CA 2.218 56.251 54.000 0.056 0.000 0.836 130 D CB -0.342 40.517 40.800 0.099 0.000 0.951 130 D HN 0.849 nan 8.370 nan 0.000 0.449 131 F N 0.186 120.176 119.950 0.067 0.000 2.171 131 F HA -0.208 4.319 4.527 0.000 0.000 0.300 131 F C 2.407 178.255 175.800 0.080 0.000 1.090 131 F CA 0.718 58.750 58.000 0.052 0.000 1.293 131 F CB -1.035 37.985 39.000 0.033 0.000 1.013 131 F HN -0.100 nan 8.300 nan 0.000 0.486 132 Y N 1.375 120.909 120.300 -1.275 0.000 2.114 132 Y HA -0.140 4.409 4.550 -0.002 0.000 0.284 132 Y C 2.329 177.998 175.900 -0.385 0.000 1.143 132 Y CA 2.038 59.597 58.100 -0.901 0.000 1.135 132 Y CB -0.522 37.417 38.460 -0.869 0.000 0.980 132 Y HN 0.109 nan 8.280 nan 0.000 0.499 133 I N 0.156 120.639 120.570 -0.144 0.000 2.286 133 I HA -0.322 3.848 4.170 -0.001 0.000 0.248 133 I C 2.506 178.544 176.117 -0.130 0.000 1.115 133 I CA 1.813 63.042 61.300 -0.118 0.000 1.392 133 I CB -0.439 37.535 38.000 -0.043 0.000 1.065 133 I HN 0.174 nan 8.210 nan 0.000 0.418 134 K N 0.723 121.068 120.400 -0.091 0.000 2.062 134 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 134 K C 2.049 178.604 176.600 -0.075 0.000 1.051 134 K CA 1.734 57.989 56.287 -0.053 0.000 0.941 134 K CB -0.032 32.469 32.500 0.003 0.000 0.719 134 K HN 0.175 nan 8.250 nan 0.000 0.440 135 T N 1.682 116.179 114.554 -0.095 0.000 2.867 135 T HA -0.115 4.234 4.350 -0.001 0.000 0.268 135 T C 1.623 176.215 174.700 -0.181 0.000 1.057 135 T CA 0.915 62.954 62.100 -0.102 0.000 1.136 135 T CB -0.089 68.734 68.868 -0.074 0.000 0.874 135 T HN 0.100 nan 8.240 nan 0.000 0.466 136 L N 1.246 122.303 121.223 -0.278 0.000 2.056 136 L HA 0.034 4.374 4.340 -0.001 0.000 0.207 136 L C 2.369 179.121 176.870 -0.196 0.000 1.078 136 L CA 1.725 56.382 54.840 -0.305 0.000 0.749 136 L CB -0.505 41.300 42.059 -0.422 0.000 0.901 136 L HN 0.225 nan 8.230 nan 0.000 0.433 137 E N -0.585 119.525 120.200 -0.151 0.000 2.106 137 E HA -0.226 4.124 4.350 -0.001 0.000 0.192 137 E C 1.856 178.407 176.600 -0.082 0.000 0.984 137 E CA 1.220 57.558 56.400 -0.103 0.000 0.806 137 E CB -0.085 29.570 29.700 -0.076 0.000 0.750 137 E HN 0.611 nan 8.360 nan 0.000 0.458 138 E N 0.645 120.800 120.200 -0.076 0.000 2.333 138 E HA -0.139 4.210 4.350 -0.001 0.000 0.198 138 E C 1.616 178.180 176.600 -0.061 0.000 1.007 138 E CA 0.494 56.861 56.400 -0.056 0.000 0.845 138 E CB 0.119 29.793 29.700 -0.043 0.000 0.766 138 E HN 0.036 nan 8.360 nan 0.000 0.507 139 K N -0.426 119.923 120.400 -0.085 0.000 2.418 139 K HA 0.018 4.337 4.320 -0.001 0.000 0.195 139 K C 1.114 177.670 176.600 -0.073 0.000 1.035 139 K CA 0.796 57.033 56.287 -0.084 0.000 1.003 139 K CB 0.894 33.325 32.500 -0.115 0.000 0.793 139 K HN 0.267 nan 8.250 nan 0.000 0.494 140 G N 0.922 109.680 108.800 -0.071 0.000 2.189 140 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.113 140 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.113 140 G C -0.334 174.526 174.900 -0.065 0.000 1.038 140 G CA -0.507 44.558 45.100 -0.058 0.000 0.704 140 G HN 0.107 nan 8.290 nan 0.000 0.490 141 L N -0.542 120.633 121.223 -0.080 0.000 2.327 141 L HA 0.802 5.141 4.340 -0.001 0.000 0.258 141 L C -0.098 176.730 176.870 -0.070 0.000 1.024 141 L CA -1.085 53.706 54.840 -0.083 0.000 0.825 141 L CB 2.326 44.311 42.059 -0.123 0.000 1.386 141 L HN 0.173 nan 8.230 nan 0.000 0.417 142 E N 0.886 121.052 120.200 -0.057 0.000 2.145 142 E HA 0.469 4.818 4.350 -0.001 0.000 0.262 142 E C -1.731 174.842 176.600 -0.046 0.000 0.883 142 E CA -0.555 55.820 56.400 -0.042 0.000 0.748 142 E CB 1.905 31.591 29.700 -0.022 0.000 1.140 142 E HN 0.304 nan 8.360 nan 0.000 0.417 143 V N 5.009 124.890 119.914 -0.054 0.000 2.407 143 V HA 0.319 4.438 4.120 -0.001 0.000 0.278 143 V C -0.026 176.043 176.094 -0.042 0.000 1.037 143 V CA -0.636 61.630 62.300 -0.057 0.000 0.900 143 V CB 1.406 33.185 31.823 -0.073 0.000 0.983 143 V HN 0.528 nan 8.190 nan 0.000 0.459 144 V N 6.497 126.380 119.914 -0.051 0.000 2.769 144 V HA 0.794 4.913 4.120 -0.001 0.000 0.312 144 V C -0.650 175.365 176.094 -0.133 0.000 1.058 144 V CA -0.191 62.072 62.300 -0.062 0.000 0.952 144 V CB 2.336 34.139 31.823 -0.034 0.000 1.019 144 V HN 0.634 nan 8.190 nan 0.000 0.445 145 V N 5.739 125.572 119.914 -0.135 0.000 2.876 145 V HA 0.523 4.642 4.120 -0.001 0.000 0.312 145 V C -2.443 173.532 176.094 -0.200 0.000 1.085 145 V CA -1.778 60.426 62.300 -0.160 0.000 0.945 145 V CB 1.976 33.763 31.823 -0.059 0.000 1.017 145 V HN 0.853 nan 8.190 nan 0.000 0.428 146 P HA 0.156 nan 4.420 nan 0.000 0.270 146 P C -0.698 176.654 177.300 0.087 0.000 1.223 146 P CA -0.267 62.788 63.100 -0.075 0.000 0.785 146 P CB 0.280 31.968 31.700 -0.020 0.000 0.923 147 N N 0.227 119.037 118.700 0.183 0.000 2.415 147 N HA -0.034 4.706 4.740 -0.001 0.000 0.248 147 N C 0.408 175.987 175.510 0.114 0.000 1.271 147 N CA 0.035 53.167 53.050 0.137 0.000 0.913 147 N CB -0.167 38.403 38.487 0.138 0.000 1.129 147 N HN 0.257 nan 8.380 nan 0.000 0.444 148 D N -0.383 120.070 120.400 0.089 0.000 2.239 148 D HA -0.205 4.435 4.640 -0.001 0.000 0.202 148 D C 1.130 177.485 176.300 0.091 0.000 0.993 148 D CA 1.099 55.147 54.000 0.080 0.000 0.874 148 D CB 0.003 40.841 40.800 0.063 0.000 0.922 148 D HN 0.687 nan 8.370 nan 0.000 0.464 149 E N 0.730 120.992 120.200 0.104 0.000 2.046 149 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 149 E C 1.722 178.417 176.600 0.159 0.000 0.982 149 E CA 0.626 57.094 56.400 0.113 0.000 0.800 149 E CB 0.174 29.940 29.700 0.110 0.000 0.756 149 E HN 0.422 nan 8.360 nan 0.000 0.449 150 E N 0.365 120.692 120.200 0.211 0.000 2.204 150 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 150 E C 2.041 178.804 176.600 0.273 0.000 0.989 150 E CA 0.638 57.236 56.400 0.330 0.000 0.824 150 E CB 0.066 29.960 29.700 0.325 0.000 0.756 150 E HN 0.151 nan 8.360 nan 0.000 0.477 151 K N 0.674 121.175 120.400 0.169 0.000 2.057 151 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 151 K C 2.515 179.182 176.600 0.111 0.000 1.050 151 K CA 1.480 57.845 56.287 0.129 0.000 0.935 151 K CB -0.159 32.397 32.500 0.093 0.000 0.715 151 K HN 0.185 nan 8.250 nan 0.000 0.439 152 E N 1.824 122.079 120.200 0.090 0.000 2.072 152 E HA -0.231 4.118 4.350 -0.001 0.000 0.191 152 E C 1.854 178.468 176.600 0.024 0.000 0.985 152 E CA 1.643 58.078 56.400 0.058 0.000 0.801 152 E CB -0.511 29.214 29.700 0.042 0.000 0.750 152 E HN 0.388 nan 8.360 nan 0.000 0.452 153 E N 0.339 120.537 120.200 -0.004 0.000 2.047 153 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 153 E C 2.018 178.488 176.600 -0.217 0.000 0.987 153 E CA 1.043 57.335 56.400 -0.180 0.000 0.799 153 E CB -0.311 29.193 29.700 -0.327 0.000 0.752 153 E HN 0.404 nan 8.360 nan 0.000 0.449 154 L N 1.296 122.500 121.223 -0.033 0.000 2.083 154 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 154 L C 2.008 178.916 176.870 0.062 0.000 1.083 154 L CA 2.038 56.931 54.840 0.087 0.000 0.752 154 L CB -1.070 41.151 42.059 0.269 0.000 0.899 154 L HN 0.367 nan 8.230 nan 0.000 0.433 155 N N 0.345 119.100 118.700 0.092 0.000 2.171 155 N HA -0.233 4.507 4.740 -0.001 0.000 0.184 155 N C 2.022 177.676 175.510 0.241 0.000 1.021 155 N CA 0.884 54.041 53.050 0.178 0.000 0.854 155 N CB -0.090 38.520 38.487 0.205 0.000 0.994 155 N HN 0.363 nan 8.380 nan 0.000 0.426 156 R N 0.852 121.421 120.500 0.114 0.000 2.083 156 R HA -0.062 4.277 4.340 -0.001 0.000 0.237 156 R C 2.412 178.765 176.300 0.089 0.000 1.137 156 R CA 1.103 57.260 56.100 0.094 0.000 0.951 156 R CB -0.327 29.967 30.300 -0.011 0.000 0.851 156 R HN 0.269 nan 8.270 nan 0.000 0.434 157 I N 0.730 121.296 120.570 -0.007 0.000 2.151 157 I HA -0.342 3.827 4.170 -0.001 0.000 0.243 157 I C 2.409 178.538 176.117 0.019 0.000 1.080 157 I CA 1.483 62.772 61.300 -0.018 0.000 1.339 157 I CB -0.310 37.646 38.000 -0.074 0.000 1.039 157 I HN 0.250 nan 8.210 nan 0.000 0.409 158 I N -0.180 120.386 120.570 -0.007 0.000 2.226 158 I HA -0.304 3.866 4.170 -0.001 0.000 0.245 158 I C 2.365 178.375 176.117 -0.179 0.000 1.100 158 I CA 1.681 62.909 61.300 -0.120 0.000 1.374 158 I CB -0.290 37.578 38.000 -0.219 0.000 1.057 158 I HN 0.069 nan 8.210 nan 0.000 0.413 159 F N 0.860 120.798 119.950 -0.020 0.000 2.149 159 F HA -0.112 4.413 4.527 -0.002 0.000 0.294 159 F C 2.480 178.319 175.800 0.065 0.000 1.095 159 F CA 1.351 59.341 58.000 -0.017 0.000 1.276 159 F CB -0.260 38.739 39.000 -0.002 0.000 1.023 159 F HN -0.004 nan 8.300 nan 0.000 0.480 160 E N -0.853 119.531 120.200 0.305 0.000 2.385 160 E HA -0.041 4.309 4.350 -0.001 0.000 0.194 160 E C 1.316 178.130 176.600 0.358 0.000 1.013 160 E CA 0.652 57.250 56.400 0.330 0.000 0.866 160 E CB 0.178 29.981 29.700 0.173 0.000 0.832 160 E HN 0.532 nan 8.360 nan 0.000 0.500 161 E N -0.068 120.279 120.200 0.245 0.000 3.100 161 E HA 0.113 4.463 4.350 -0.001 0.000 0.191 161 E C 1.947 178.644 176.600 0.162 0.000 1.097 161 E CA -0.184 56.342 56.400 0.209 0.000 1.339 161 E CB 0.003 29.758 29.700 0.093 0.000 1.330 161 E HN -0.020 nan 8.360 nan 0.000 0.511 162 L N 1.571 122.824 121.223 0.051 0.000 2.127 162 L HA -0.126 4.213 4.340 -0.001 0.000 0.211 162 L C 2.521 179.345 176.870 -0.077 0.000 1.089 162 L CA 1.148 55.982 54.840 -0.011 0.000 0.757 162 L CB -0.525 41.502 42.059 -0.054 0.000 0.899 162 L HN 0.176 nan 8.230 nan 0.000 0.434 163 A N -0.719 121.999 122.820 -0.170 0.000 2.178 163 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 163 A C 1.616 178.885 177.584 -0.525 0.000 1.157 163 A CA 1.321 53.127 52.037 -0.386 0.000 0.689 163 A CB -0.514 18.170 19.000 -0.526 0.000 0.787 163 A HN 0.419 nan 8.150 nan 0.000 0.465 164 F N -1.781 118.161 119.950 -0.013 0.000 2.682 164 F HA 0.393 4.919 4.527 -0.002 0.000 0.308 164 F C 1.680 177.481 175.800 0.001 0.000 1.093 164 F CA 0.316 58.316 58.000 -0.001 0.000 1.244 164 F CB 0.438 39.441 39.000 0.005 0.000 1.052 164 F HN 0.292 nan 8.300 nan 0.000 0.573 165 G N 0.923 109.791 108.800 0.114 0.000 2.141 165 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.242 165 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.242 165 G C -0.028 174.924 174.900 0.087 0.000 0.982 165 G CA -0.119 45.029 45.100 0.081 0.000 0.662 165 G HN 0.307 nan 8.290 nan 0.000 0.527 166 N N 0.529 119.294 118.700 0.110 0.000 2.414 166 N HA 0.439 5.178 4.740 -0.001 0.000 0.256 166 N C 1.133 176.680 175.510 0.063 0.000 1.029 166 N CA -0.481 52.619 53.050 0.082 0.000 0.948 166 N CB 0.609 39.149 38.487 0.088 0.000 1.102 166 N HN 0.232 nan 8.380 nan 0.000 0.496 167 L N 3.689 124.943 121.223 0.051 0.000 2.783 167 L HA 0.158 4.498 4.340 -0.001 0.000 0.236 167 L C 2.012 178.912 176.870 0.050 0.000 1.225 167 L CA -0.122 54.747 54.840 0.049 0.000 1.026 167 L CB -0.054 42.031 42.059 0.044 0.000 1.314 167 L HN 0.522 nan 8.230 nan 0.000 0.489 168 K N 1.046 121.473 120.400 0.044 0.000 2.127 168 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 168 K C 1.006 177.638 176.600 0.052 0.000 1.047 168 K CA 1.460 57.771 56.287 0.039 0.000 0.927 168 K CB 0.157 32.672 32.500 0.025 0.000 0.716 168 K HN 0.362 nan 8.250 nan 0.000 0.450 169 N N 0.805 119.540 118.700 0.060 0.000 2.380 169 N HA -0.008 4.731 4.740 -0.001 0.000 0.255 169 N C 0.475 176.087 175.510 0.170 0.000 1.158 169 N CA 0.061 53.171 53.050 0.101 0.000 0.878 169 N CB 0.865 39.367 38.487 0.025 0.000 1.138 169 N HN 0.287 nan 8.380 nan 0.000 0.509 170 K N 1.362 121.836 120.400 0.123 0.000 2.009 170 K HA -0.202 4.118 4.320 -0.001 0.000 0.210 170 K C 1.618 178.300 176.600 0.137 0.000 1.049 170 K CA 1.465 57.823 56.287 0.118 0.000 0.929 170 K CB 0.165 32.709 32.500 0.075 0.000 0.714 170 K HN -0.109 nan 8.250 nan 0.000 0.440 171 E N 0.311 120.583 120.200 0.121 0.000 2.147 171 E HA -0.238 4.111 4.350 -0.001 0.000 0.199 171 E C 1.592 178.267 176.600 0.124 0.000 1.005 171 E CA 1.832 58.291 56.400 0.099 0.000 0.810 171 E CB -0.535 29.216 29.700 0.086 0.000 0.736 171 E HN 0.545 nan 8.360 nan 0.000 0.460 172 W N 0.412 121.726 121.300 0.022 0.000 2.363 172 W HA -0.079 4.579 4.660 -0.004 0.000 0.296 172 W C 1.870 178.409 176.519 0.033 0.000 1.212 172 W CA 1.812 59.174 57.345 0.028 0.000 1.260 172 W CB -0.145 29.332 29.460 0.029 0.000 1.131 172 W HN 0.077 nan 8.180 nan 0.000 0.530 173 I N -0.305 120.447 120.570 0.304 0.000 2.439 173 I HA -0.270 3.899 4.170 -0.001 0.000 0.251 173 I C 2.020 178.118 176.117 -0.030 0.000 1.139 173 I CA 0.954 62.348 61.300 0.157 0.000 1.438 173 I CB -0.899 37.231 38.000 0.217 0.000 1.085 173 I HN -0.176 nan 8.210 nan 0.000 0.427 174 V N 0.917 120.824 119.914 -0.011 0.000 2.358 174 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 174 V C 2.535 178.577 176.094 -0.087 0.000 1.047 174 V CA 1.725 64.004 62.300 -0.034 0.000 1.035 174 V CB -0.749 31.068 31.823 -0.009 0.000 0.658 174 V HN 0.372 nan 8.190 nan 0.000 0.452 175 R N -0.577 119.833 120.500 -0.150 0.000 2.115 175 R HA -0.100 4.239 4.340 -0.001 0.000 0.230 175 R C 2.244 178.401 176.300 -0.238 0.000 1.111 175 R CA 1.229 57.215 56.100 -0.189 0.000 0.976 175 R CB -0.457 29.705 30.300 -0.230 0.000 0.870 175 R HN 0.401 nan 8.270 nan 0.000 0.445 176 L N 1.142 122.147 121.223 -0.364 0.000 2.017 176 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 176 L C 1.953 178.811 176.870 -0.020 0.000 1.073 176 L CA 1.740 56.401 54.840 -0.297 0.000 0.745 176 L CB -0.166 41.621 42.059 -0.454 0.000 0.894 176 L HN 0.087 nan 8.230 nan 0.000 0.432 177 I N -0.866 119.682 120.570 -0.035 0.000 2.439 177 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 177 I C 2.165 178.305 176.117 0.039 0.000 1.139 177 I CA 0.573 61.889 61.300 0.027 0.000 1.438 177 I CB -0.450 37.550 38.000 -0.000 0.000 1.085 177 I HN 0.266 nan 8.210 nan 0.000 0.427 178 E N 1.125 121.319 120.200 -0.010 0.000 2.216 178 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 178 E C 1.979 178.563 176.600 -0.026 0.000 0.988 178 E CA 0.674 57.063 56.400 -0.017 0.000 0.834 178 E CB -0.114 29.564 29.700 -0.038 0.000 0.772 178 E HN 0.467 nan 8.360 nan 0.000 0.479 179 K N 0.295 120.666 120.400 -0.048 0.000 2.002 179 K HA -0.161 4.159 4.320 -0.001 0.000 0.209 179 K C 1.823 178.335 176.600 -0.147 0.000 1.048 179 K CA 1.199 57.411 56.287 -0.125 0.000 0.930 179 K CB -0.233 32.146 32.500 -0.202 0.000 0.714 179 K HN 0.057 nan 8.250 nan 0.000 0.438 180 Y N 0.824 121.091 120.300 -0.056 0.000 2.497 180 Y HA -0.038 4.516 4.550 0.007 0.000 0.292 180 Y C 2.480 178.366 175.900 -0.024 0.000 1.137 180 Y CA 0.893 58.972 58.100 -0.034 0.000 1.285 180 Y CB -0.070 38.374 38.460 -0.027 0.000 0.991 180 Y HN 0.114 nan 8.280 nan 0.000 0.556 181 R N 0.616 121.171 120.500 0.091 0.000 2.090 181 R HA -0.141 4.199 4.340 -0.001 0.000 0.228 181 R C 1.962 178.271 176.300 0.015 0.000 1.110 181 R CA 1.330 57.460 56.100 0.050 0.000 0.973 181 R CB -0.016 30.302 30.300 0.029 0.000 0.869 181 R HN 0.294 nan 8.270 nan 0.000 0.440 182 E N -0.261 119.930 120.200 -0.015 0.000 2.340 182 E HA -0.034 4.316 4.350 -0.001 0.000 0.194 182 E C 1.505 178.075 176.600 -0.050 0.000 0.996 182 E CA 0.401 56.782 56.400 -0.033 0.000 0.869 182 E CB 0.223 29.896 29.700 -0.045 0.000 0.835 182 E HN 0.158 nan 8.360 nan 0.000 0.493 183 S N 0.459 116.110 115.700 -0.081 0.000 2.327 183 S HA -0.010 4.460 4.470 -0.001 0.000 0.213 183 S C 1.350 175.923 174.600 -0.045 0.000 1.032 183 S CA 0.779 58.910 58.200 -0.116 0.000 0.960 183 S CB 0.055 63.082 63.200 -0.289 0.000 0.900 183 S HN 0.213 nan 8.310 nan 0.000 0.469 184 E N 0.025 120.234 120.200 0.015 0.000 2.558 184 E HA 0.266 4.616 4.350 -0.001 0.000 0.205 184 E C 0.411 177.044 176.600 0.054 0.000 1.006 184 E CA 0.104 56.539 56.400 0.057 0.000 0.961 184 E CB 0.494 30.273 29.700 0.131 0.000 1.044 184 E HN 0.630 nan 8.360 nan 0.000 0.465 185 G N 3.331 112.155 108.800 0.039 0.000 2.393 185 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.299 185 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.299 185 G C 0.416 175.343 174.900 0.045 0.000 0.990 185 G CA 0.608 45.728 45.100 0.033 0.000 1.118 185 G HN 0.462 nan 8.290 nan 0.000 0.513 186 I N -3.519 117.090 120.570 0.065 0.000 2.779 186 I HA 0.541 4.711 4.170 -0.001 0.000 0.285 186 I C 0.800 176.951 176.117 0.056 0.000 1.134 186 I CA -0.461 60.877 61.300 0.063 0.000 1.398 186 I CB 0.811 38.857 38.000 0.077 0.000 1.404 186 I HN 0.101 nan 8.210 nan 0.000 0.587 187 E N 2.858 123.096 120.200 0.063 0.000 2.501 187 E HA 0.415 4.765 4.350 -0.001 0.000 0.201 187 E C 0.313 176.975 176.600 0.103 0.000 1.016 187 E CA -0.221 56.219 56.400 0.067 0.000 0.920 187 E CB 1.020 30.759 29.700 0.064 0.000 1.023 187 E HN 0.954 nan 8.360 nan 0.000 0.474 188 G N -0.112 108.767 108.800 0.131 0.000 2.368 188 G HA2 0.384 4.344 3.960 -0.001 0.000 0.293 188 G HA3 0.384 4.344 3.960 -0.001 0.000 0.293 188 G C -2.003 173.015 174.900 0.197 0.000 1.467 188 G CA -0.552 44.667 45.100 0.197 0.000 0.804 188 G HN 0.017 nan 8.290 nan 0.000 0.535 189 V N 0.225 120.265 119.914 0.209 0.000 2.914 189 V HA 0.819 4.938 4.120 -0.001 0.000 0.314 189 V C -0.826 175.431 176.094 0.271 0.000 1.084 189 V CA -1.084 61.313 62.300 0.162 0.000 0.963 189 V CB 1.755 33.617 31.823 0.064 0.000 1.025 189 V HN 0.690 nan 8.190 nan 0.000 0.432 190 I N 6.199 126.868 120.570 0.166 0.000 2.362 190 I HA 0.384 4.553 4.170 -0.001 0.000 0.289 190 I C -0.463 175.713 176.117 0.098 0.000 0.994 190 I CA -0.503 60.896 61.300 0.165 0.000 1.158 190 I CB 1.673 39.725 38.000 0.086 0.000 1.315 190 I HN 0.410 nan 8.210 nan 0.000 0.451 191 L N 6.582 127.863 121.223 0.096 0.000 2.356 191 L HA 0.287 4.626 4.340 -0.001 0.000 0.282 191 L C 1.381 178.261 176.870 0.016 0.000 1.132 191 L CA -0.206 54.656 54.840 0.036 0.000 0.923 191 L CB 0.500 42.571 42.059 0.020 0.000 1.278 191 L HN 0.816 nan 8.230 nan 0.000 0.436 192 G N 2.009 110.804 108.800 -0.009 0.000 3.155 192 G HA2 0.110 4.070 3.960 -0.001 0.000 0.213 192 G HA3 0.110 4.070 3.960 -0.001 0.000 0.213 192 G C 0.400 175.249 174.900 -0.085 0.000 1.196 192 G CA 0.125 45.192 45.100 -0.055 0.000 0.846 192 G HN 0.696 nan 8.290 nan 0.000 0.516 193 C N -2.908 116.338 119.300 -0.090 0.000 3.241 193 C HA 0.722 5.182 4.460 -0.001 0.000 0.312 193 C C 1.397 176.258 174.990 -0.214 0.000 1.350 193 C CA 0.113 59.053 59.018 -0.130 0.000 1.415 193 C CB 1.409 29.055 27.740 -0.156 0.000 1.770 193 C HN 0.201 nan 8.230 nan 0.000 0.466 194 T N -2.190 112.184 114.554 -0.300 0.000 3.129 194 T HA 0.108 4.457 4.350 -0.001 0.000 0.251 194 T C 0.890 175.240 174.700 -0.584 0.000 1.117 194 T CA 0.979 62.686 62.100 -0.655 0.000 1.034 194 T CB -0.257 68.237 68.868 -0.624 0.000 0.968 194 T HN 0.795 nan 8.240 nan 0.000 0.526 195 E N 0.666 120.662 120.200 -0.340 0.000 2.216 195 E HA 0.153 4.502 4.350 -0.001 0.000 0.192 195 E C 1.863 178.358 176.600 -0.174 0.000 0.973 195 E CA 0.166 56.417 56.400 -0.248 0.000 0.851 195 E CB -0.209 29.343 29.700 -0.246 0.000 0.804 195 E HN 0.323 nan 8.360 nan 0.000 0.477 196 L N 1.375 122.504 121.223 -0.156 0.000 2.083 196 L HA -0.091 4.248 4.340 -0.001 0.000 0.209 196 L C -0.806 176.028 176.870 -0.060 0.000 1.083 196 L CA 1.636 56.427 54.840 -0.083 0.000 0.752 196 L CB -1.614 40.408 42.059 -0.061 0.000 0.899 196 L HN 0.036 nan 8.230 nan 0.000 0.433 197 P HA -0.150 nan 4.420 nan 0.000 0.221 197 P C 1.939 179.250 177.300 0.017 0.000 1.145 197 P CA 1.157 64.246 63.100 -0.019 0.000 0.795 197 P CB 0.033 31.736 31.700 0.005 0.000 0.775 198 L N -2.034 119.188 121.223 -0.002 0.000 2.313 198 L HA -0.024 4.315 4.340 -0.001 0.000 0.214 198 L C 2.208 179.091 176.870 0.022 0.000 1.119 198 L CA 1.103 55.959 54.840 0.025 0.000 0.809 198 L CB -0.671 41.398 42.059 0.018 0.000 0.933 198 L HN -0.012 nan 8.230 nan 0.000 0.449 199 A N -0.654 122.175 122.820 0.015 0.000 1.973 199 A HA 0.238 4.557 4.320 -0.001 0.000 0.210 199 A C 0.758 178.358 177.584 0.027 0.000 1.200 199 A CA 0.401 52.454 52.037 0.027 0.000 0.707 199 A CB 0.224 19.246 19.000 0.036 0.000 0.862 199 A HN 0.168 nan 8.150 nan 0.000 0.461 200 I N 0.663 121.244 120.570 0.018 0.000 2.411 200 I HA 0.518 4.688 4.170 -0.001 0.000 0.284 200 I C 0.325 176.443 176.117 0.002 0.000 1.012 200 I CA -0.040 61.267 61.300 0.011 0.000 1.119 200 I CB 1.416 39.422 38.000 0.011 0.000 1.261 200 I HN 0.221 nan 8.210 nan 0.000 0.448 201 K N 3.500 123.898 120.400 -0.003 0.000 2.211 201 K HA 0.520 4.840 4.320 -0.001 0.000 0.237 201 K C 0.824 177.403 176.600 -0.035 0.000 1.002 201 K CA -0.527 55.752 56.287 -0.013 0.000 0.885 201 K CB 0.560 33.057 32.500 -0.005 0.000 1.136 201 K HN 0.500 nan 8.250 nan 0.000 0.448 202 Q N 0.346 120.115 119.800 -0.052 0.000 2.082 202 Q HA -0.107 4.233 4.340 -0.001 0.000 0.211 202 Q C 1.499 177.461 176.000 -0.063 0.000 1.002 202 Q CA 3.020 58.775 55.803 -0.080 0.000 0.868 202 Q CB -0.731 27.954 28.738 -0.088 0.000 0.931 202 Q HN 0.910 nan 8.270 nan 0.000 0.414 203 G N -0.651 108.122 108.800 -0.044 0.000 3.530 203 G HA2 0.057 4.017 3.960 -0.001 0.000 0.269 203 G HA3 0.057 4.017 3.960 -0.001 0.000 0.269 203 G C -0.236 174.648 174.900 -0.025 0.000 1.314 203 G CA 0.088 45.167 45.100 -0.035 0.000 1.441 203 G HN 0.271 nan 8.290 nan 0.000 0.595 204 D N -0.581 119.803 120.400 -0.026 0.000 2.489 204 D HA 0.095 4.735 4.640 -0.001 0.000 0.231 204 D C 0.983 177.273 176.300 -0.018 0.000 1.114 204 D CA 0.405 54.395 54.000 -0.016 0.000 0.842 204 D CB 1.581 42.376 40.800 -0.008 0.000 1.133 204 D HN 0.315 nan 8.370 nan 0.000 0.506 205 V N -1.115 118.783 119.914 -0.027 0.000 3.102 205 V HA 0.492 4.611 4.120 -0.001 0.000 0.312 205 V C 1.172 177.249 176.094 -0.030 0.000 1.135 205 V CA -0.537 61.748 62.300 -0.025 0.000 1.022 205 V CB 1.678 33.487 31.823 -0.024 0.000 1.056 205 V HN -0.064 nan 8.190 nan 0.000 0.436 206 S N 0.617 116.303 115.700 -0.023 0.000 2.555 206 S HA 0.087 4.557 4.470 -0.001 0.000 0.230 206 S C 0.656 175.241 174.600 -0.024 0.000 0.978 206 S CA 0.674 58.861 58.200 -0.022 0.000 0.934 206 S CB -0.735 62.456 63.200 -0.015 0.000 0.766 206 S HN 1.754 nan 8.310 nan 0.000 0.533 207 V N -2.305 117.593 119.914 -0.028 0.000 3.177 207 V HA 0.587 4.707 4.120 -0.001 0.000 0.319 207 V C -0.216 175.827 176.094 -0.085 0.000 1.125 207 V CA -1.399 60.883 62.300 -0.031 0.000 1.029 207 V CB 1.105 32.930 31.823 0.003 0.000 1.119 207 V HN 0.059 nan 8.190 nan 0.000 0.452 208 E N 0.917 121.043 120.200 -0.124 0.000 2.376 208 E HA 0.315 4.664 4.350 -0.001 0.000 0.266 208 E C -0.851 175.467 176.600 -0.470 0.000 1.009 208 E CA 0.023 56.221 56.400 -0.336 0.000 0.902 208 E CB 1.677 31.121 29.700 -0.427 0.000 0.972 208 E HN 0.567 nan 8.360 nan 0.000 0.439 209 V N 4.801 124.423 119.914 -0.486 0.000 2.394 209 V HA 0.227 4.346 4.120 -0.001 0.000 0.282 209 V C -0.423 175.383 176.094 -0.480 0.000 1.031 209 V CA -0.451 61.647 62.300 -0.337 0.000 0.881 209 V CB 0.293 32.022 31.823 -0.157 0.000 0.982 209 V HN 0.434 nan 8.190 nan 0.000 0.451 210 F N 2.819 122.770 119.950 0.001 0.000 2.359 210 F HA 0.326 4.852 4.527 -0.002 0.000 0.369 210 F C 0.467 176.275 175.800 0.013 0.000 1.084 210 F CA -0.960 57.043 58.000 0.005 0.000 1.096 210 F CB 0.938 39.938 39.000 -0.001 0.000 1.335 210 F HN 0.430 nan 8.300 nan 0.000 0.457 211 D N 1.980 122.468 120.400 0.146 0.000 2.416 211 D HA -0.024 4.615 4.640 -0.001 0.000 0.240 211 D C 1.436 177.816 176.300 0.133 0.000 1.250 211 D CA 0.508 54.579 54.000 0.118 0.000 0.967 211 D CB 0.918 41.783 40.800 0.108 0.000 1.059 211 D HN 0.471 nan 8.370 nan 0.000 0.512 212 S N 3.537 119.311 115.700 0.123 0.000 2.393 212 S HA -0.331 4.138 4.470 -0.001 0.000 0.235 212 S C 1.929 176.597 174.600 0.113 0.000 1.061 212 S CA 2.055 60.322 58.200 0.111 0.000 1.129 212 S CB -0.200 63.059 63.200 0.099 0.000 1.011 212 S HN 0.617 nan 8.310 nan 0.000 0.436 213 A N 0.761 123.634 122.820 0.088 0.000 1.972 213 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 213 A C 2.155 179.646 177.584 -0.156 0.000 1.169 213 A CA 1.669 53.650 52.037 -0.094 0.000 0.635 213 A CB -0.736 18.174 19.000 -0.149 0.000 0.810 213 A HN 0.749 nan 8.150 nan 0.000 0.446 214 E N -0.004 120.210 120.200 0.023 0.000 2.072 214 E HA -0.144 4.205 4.350 -0.001 0.000 0.191 214 E C 1.910 178.538 176.600 0.047 0.000 0.985 214 E CA 1.189 57.591 56.400 0.003 0.000 0.801 214 E CB -0.181 29.548 29.700 0.048 0.000 0.750 214 E HN 0.685 nan 8.360 nan 0.000 0.452 215 I N 0.162 120.791 120.570 0.098 0.000 2.226 215 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 215 I C 2.616 178.840 176.117 0.178 0.000 1.100 215 I CA 1.238 62.612 61.300 0.123 0.000 1.374 215 I CB -0.474 37.604 38.000 0.130 0.000 1.057 215 I HN 0.265 nan 8.210 nan 0.000 0.413 216 H N 0.208 119.323 119.070 0.076 0.000 2.293 216 H HA -0.254 4.302 4.556 -0.001 0.000 0.300 216 H C 2.324 177.753 175.328 0.168 0.000 1.082 216 H CA 1.738 57.875 56.048 0.149 0.000 1.308 216 H CB 0.158 30.075 29.762 0.259 0.000 1.375 216 H HN 0.132 nan 8.280 nan 0.000 0.495 217 M N 0.998 120.690 119.600 0.154 0.000 2.213 217 M HA -0.127 4.352 4.480 -0.001 0.000 0.263 217 M C 2.084 178.462 176.300 0.132 0.000 1.062 217 M CA 1.403 56.775 55.300 0.119 0.000 1.105 217 M CB -0.075 32.564 32.600 0.065 0.000 1.385 217 M HN 0.173 nan 8.290 nan 0.000 0.417 218 R N -0.860 119.706 120.500 0.110 0.000 2.115 218 R HA -0.122 4.217 4.340 -0.001 0.000 0.230 218 R C 2.170 178.536 176.300 0.111 0.000 1.111 218 R CA 1.293 57.449 56.100 0.092 0.000 0.976 218 R CB -0.454 29.884 30.300 0.062 0.000 0.870 218 R HN 0.228 nan 8.270 nan 0.000 0.445 219 K N 1.523 122.006 120.400 0.138 0.000 2.031 219 K HA -0.046 4.273 4.320 -0.001 0.000 0.205 219 K C 1.953 178.637 176.600 0.139 0.000 1.049 219 K CA 1.066 57.436 56.287 0.139 0.000 0.939 219 K CB -0.328 32.278 32.500 0.177 0.000 0.717 219 K HN 0.019 nan 8.250 nan 0.000 0.438 220 L N 0.408 121.717 121.223 0.143 0.000 1.990 220 L HA -0.220 4.120 4.340 -0.001 0.000 0.213 220 L C 2.348 179.310 176.870 0.153 0.000 1.072 220 L CA 1.669 56.584 54.840 0.125 0.000 0.755 220 L CB -0.434 41.681 42.059 0.093 0.000 0.889 220 L HN 0.205 nan 8.230 nan 0.000 0.432 221 I N -0.970 119.712 120.570 0.186 0.000 2.394 221 I HA -0.236 3.933 4.170 -0.001 0.000 0.251 221 I C 2.502 178.752 176.117 0.222 0.000 1.136 221 I CA 0.759 62.205 61.300 0.243 0.000 1.425 221 I CB -0.179 37.991 38.000 0.283 0.000 1.079 221 I HN 0.275 nan 8.210 nan 0.000 0.425 222 E N 1.560 121.852 120.200 0.154 0.000 2.015 222 E HA -0.163 4.187 4.350 -0.001 0.000 0.191 222 E C 2.177 178.849 176.600 0.120 0.000 0.991 222 E CA 1.450 57.922 56.400 0.120 0.000 0.802 222 E CB -0.269 29.481 29.700 0.083 0.000 0.759 222 E HN 0.357 nan 8.360 nan 0.000 0.447 223 L N -0.085 121.205 121.223 0.112 0.000 2.131 223 L HA -0.116 4.223 4.340 -0.001 0.000 0.210 223 L C 2.380 179.312 176.870 0.103 0.000 1.092 223 L CA 1.030 55.928 54.840 0.098 0.000 0.759 223 L CB -0.480 41.635 42.059 0.093 0.000 0.903 223 L HN 0.192 nan 8.230 nan 0.000 0.435 224 A N -1.094 121.801 122.820 0.125 0.000 2.066 224 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 224 A C 2.408 180.074 177.584 0.135 0.000 1.157 224 A CA 1.588 53.699 52.037 0.124 0.000 0.670 224 A CB -0.281 18.804 19.000 0.141 0.000 0.804 224 A HN 0.354 nan 8.150 nan 0.000 0.453 225 S N -0.185 115.617 115.700 0.169 0.000 2.501 225 S HA 0.047 4.517 4.470 -0.001 0.000 0.220 225 S C 0.791 175.466 174.600 0.125 0.000 0.997 225 S CA -0.075 58.236 58.200 0.186 0.000 0.919 225 S CB -0.004 63.373 63.200 0.295 0.000 0.778 225 S HN 0.694 nan 8.310 nan 0.000 0.523 226 E N 0.000 120.260 120.200 0.100 0.000 2.725 226 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 226 E CA 0.000 56.443 56.400 0.072 0.000 0.976 226 E CB 0.000 29.738 29.700 0.063 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440