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 2w5x_1_B DATA FIRST_RESID 30 DATA SEQUENCE QLKTPKNVIL LISDGAGLSQ ISSTFYFKSG TPNYTQFKNI GLIKTSSSRE DATA SEQUENCE DVTDXASGAT AFSCGIKTYN AAIGVADDST AVKSIVEIAA LNNIKTGVVA DATA SEQUENCE TSSITEATPA SFYAHALNRG LEEEIAMDMT ESDLDFFAGG GLNYFTKRKD DATA SEQUENCE KKDVLAILKG NQFTINTTAL TDFSSIASNR KMGFLLADEA MPTMEKGRGN DATA SEQUENCE FLSAATDLAI QFLSKDNSAF FIMSEGSQID WGGHANNASY LISEINDFDD DATA SEQUENCE AIGTALAFAK KDGNTLVIVT SDHETGGFTL AAKKNKREDG SEYSDYTEIG DATA SEQUENCE PTFSTGGHSA TLIPVFAYGP GSEEFIGIYE NNEIFHKILK VTKWNQ 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 30 Q HA 0.000 nan 4.340 nan 0.000 0.214 30 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 30 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 30 Q CB 0.000 28.722 28.738 -0.026 0.000 1.108 31 L N 1.604 122.803 121.223 -0.039 0.000 2.421 31 L HA 0.462 4.797 4.340 -0.008 0.000 0.263 31 L C 0.721 177.564 176.870 -0.045 0.000 1.122 31 L CA -0.544 54.272 54.840 -0.041 0.000 0.804 31 L CB 0.519 42.552 42.059 -0.043 0.000 1.150 31 L HN 0.301 nan 8.230 nan 0.000 0.457 32 K N 0.370 120.741 120.400 -0.048 0.000 2.276 32 K HA 0.191 4.506 4.320 -0.008 0.000 0.259 32 K C -0.452 176.113 176.600 -0.058 0.000 1.001 32 K CA -0.138 56.118 56.287 -0.052 0.000 0.927 32 K CB 0.613 33.078 32.500 -0.059 0.000 0.969 32 K HN 0.509 nan 8.250 nan 0.000 0.490 33 T N 4.594 119.113 114.554 -0.058 0.000 2.770 33 T HA 0.239 4.585 4.350 -0.008 0.000 0.297 33 T C -2.296 172.359 174.700 -0.074 0.000 0.997 33 T CA -1.458 60.598 62.100 -0.073 0.000 0.949 33 T CB 1.130 69.961 68.868 -0.063 0.000 0.941 33 T HN 0.398 nan 8.240 nan 0.000 0.457 34 P HA 0.208 nan 4.420 nan 0.000 0.276 34 P C 0.552 177.807 177.300 -0.074 0.000 1.230 34 P CA -0.460 62.589 63.100 -0.086 0.000 0.776 34 P CB 1.586 33.229 31.700 -0.096 0.000 0.888 35 K N 2.718 123.093 120.400 -0.041 0.000 2.076 35 K HA -0.001 4.314 4.320 -0.008 0.000 0.204 35 K C 0.411 177.013 176.600 0.003 0.000 1.051 35 K CA 0.826 57.119 56.287 0.010 0.000 0.949 35 K CB 0.187 32.690 32.500 0.004 0.000 0.726 35 K HN 0.465 nan 8.250 nan 0.000 0.443 36 N N 0.317 118.935 118.700 -0.138 0.000 2.335 36 N HA 0.269 5.004 4.740 -0.008 0.000 0.304 36 N C -1.365 174.029 175.510 -0.192 0.000 1.135 36 N CA -0.537 52.297 53.050 -0.361 0.000 0.817 36 N CB 2.435 40.351 38.487 -0.953 0.000 1.294 36 N HN -0.196 nan 8.380 nan 0.000 0.497 37 V N 1.548 121.401 119.914 -0.102 0.000 2.638 37 V HA 0.525 4.640 4.120 -0.008 0.000 0.306 37 V C -0.293 175.773 176.094 -0.046 0.000 1.052 37 V CA -0.681 61.630 62.300 0.018 0.000 0.885 37 V CB 1.982 33.936 31.823 0.219 0.000 0.999 37 V HN 0.523 nan 8.190 nan 0.000 0.424 38 I N 5.269 125.807 120.570 -0.054 0.000 2.411 38 I HA 0.410 4.575 4.170 -0.008 0.000 0.284 38 I C -0.999 175.028 176.117 -0.150 0.000 1.012 38 I CA -0.608 60.621 61.300 -0.120 0.000 1.119 38 I CB 1.823 39.818 38.000 -0.009 0.000 1.261 38 I HN 0.412 nan 8.210 nan 0.000 0.448 39 L N 8.469 129.537 121.223 -0.258 0.000 2.262 39 L HA 0.531 4.866 4.340 -0.008 0.000 0.288 39 L C -1.020 175.785 176.870 -0.108 0.000 1.035 39 L CA -0.060 54.697 54.840 -0.138 0.000 0.820 39 L CB 0.751 42.791 42.059 -0.032 0.000 1.204 39 L HN 0.438 nan 8.230 nan 0.000 0.424 40 L N 6.605 127.812 121.223 -0.025 0.000 2.282 40 L HA 0.512 4.847 4.340 -0.008 0.000 0.288 40 L C -0.459 176.568 176.870 0.260 0.000 1.033 40 L CA -0.340 54.555 54.840 0.091 0.000 0.807 40 L CB 1.324 43.375 42.059 -0.014 0.000 1.209 40 L HN 0.541 nan 8.230 nan 0.000 0.423 41 I N 2.587 123.321 120.570 0.274 0.000 2.389 41 I HA 0.205 4.371 4.170 -0.008 0.000 0.288 41 I C -0.023 176.042 176.117 -0.087 0.000 0.999 41 I CA -0.336 61.056 61.300 0.153 0.000 1.129 41 I CB 1.974 40.082 38.000 0.179 0.000 1.288 41 I HN 0.585 nan 8.210 nan 0.000 0.444 42 S N 3.762 119.177 115.700 -0.474 0.000 2.415 42 S HA 0.232 4.697 4.470 -0.008 0.000 0.313 42 S C -0.299 174.040 174.600 -0.434 0.000 1.067 42 S CA -0.885 56.766 58.200 -0.916 0.000 1.099 42 S CB 0.689 63.145 63.200 -1.240 0.000 0.991 42 S HN 0.528 nan 8.310 nan 0.000 0.491 43 D N 2.752 122.950 120.400 -0.337 0.000 2.417 43 D HA 0.285 4.920 4.640 -0.008 0.000 0.250 43 D C 1.406 177.480 176.300 -0.377 0.000 1.166 43 D CA 1.642 55.465 54.000 -0.295 0.000 0.881 43 D CB 0.629 41.327 40.800 -0.171 0.000 1.164 43 D HN 0.994 nan 8.370 nan 0.000 0.467 44 G N 2.770 111.226 108.800 -0.575 0.000 2.162 44 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.260 44 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.260 44 G C 0.330 175.060 174.900 -0.284 0.000 0.976 44 G CA 0.346 45.157 45.100 -0.482 0.000 0.655 44 G HN 0.838 nan 8.290 nan 0.000 0.533 45 A N 0.580 123.239 122.820 -0.268 0.000 2.316 45 A HA 0.770 5.085 4.320 -0.008 0.000 0.311 45 A C 1.065 178.598 177.584 -0.085 0.000 1.339 45 A CA 0.859 52.792 52.037 -0.173 0.000 0.960 45 A CB 0.328 19.212 19.000 -0.193 0.000 1.152 45 A HN 1.572 nan 8.150 nan 0.000 0.547 46 G N 0.397 109.176 108.800 -0.034 0.000 2.563 46 G HA2 0.379 4.334 3.960 -0.008 0.000 0.283 46 G HA3 0.379 4.334 3.960 -0.008 0.000 0.283 46 G C 0.824 175.738 174.900 0.024 0.000 1.309 46 G CA -0.321 44.785 45.100 0.010 0.000 1.022 46 G HN 0.788 nan 8.290 nan 0.000 0.501 47 L N -0.095 121.144 121.223 0.026 0.000 2.131 47 L HA -0.037 4.298 4.340 -0.008 0.000 0.210 47 L C 2.847 179.744 176.870 0.045 0.000 1.092 47 L CA 2.144 56.997 54.840 0.021 0.000 0.759 47 L CB -0.628 41.431 42.059 0.000 0.000 0.903 47 L HN 0.435 nan 8.230 nan 0.000 0.435 48 S N -0.716 115.034 115.700 0.084 0.000 2.356 48 S HA -0.239 4.226 4.470 -0.008 0.000 0.223 48 S C 1.825 176.632 174.600 0.343 0.000 1.032 48 S CA 1.459 59.759 58.200 0.166 0.000 1.005 48 S CB -0.233 63.050 63.200 0.138 0.000 0.867 48 S HN 0.517 nan 8.310 nan 0.000 0.449 49 Q N 1.001 120.955 119.800 0.256 0.000 2.061 49 Q HA -0.003 4.332 4.340 -0.008 0.000 0.204 49 Q C 2.099 178.126 176.000 0.046 0.000 0.984 49 Q CA 1.378 57.187 55.803 0.010 0.000 0.846 49 Q CB -0.494 28.138 28.738 -0.176 0.000 0.902 49 Q HN 0.512 nan 8.270 nan 0.000 0.421 50 I N -0.047 120.525 120.570 0.004 0.000 2.248 50 I HA -0.329 3.836 4.170 -0.008 0.000 0.248 50 I C 1.972 178.126 176.117 0.060 0.000 1.107 50 I CA 1.166 62.395 61.300 -0.118 0.000 1.373 50 I CB -0.218 37.590 38.000 -0.319 0.000 1.055 50 I HN 0.107 nan 8.210 nan 0.000 0.418 51 S N 0.222 116.001 115.700 0.132 0.000 2.423 51 S HA -0.155 4.310 4.470 -0.008 0.000 0.231 51 S C 2.163 177.057 174.600 0.490 0.000 1.014 51 S CA 1.356 59.690 58.200 0.223 0.000 0.965 51 S CB -0.339 62.946 63.200 0.142 0.000 0.785 51 S HN 0.655 nan 8.310 nan 0.000 0.495 52 S N 2.227 118.214 115.700 0.479 0.000 2.400 52 S HA -0.180 4.285 4.470 -0.008 0.000 0.232 52 S C 2.028 176.966 174.600 0.565 0.000 1.025 52 S CA 1.678 60.251 58.200 0.622 0.000 0.993 52 S CB -1.389 62.120 63.200 0.515 0.000 0.808 52 S HN 0.701 nan 8.310 nan 0.000 0.478 53 T N -1.733 113.060 114.554 0.398 0.000 2.977 53 T HA 0.042 4.387 4.350 -0.008 0.000 0.271 53 T C 1.071 175.821 174.700 0.084 0.000 1.105 53 T CA 0.640 62.883 62.100 0.238 0.000 1.116 53 T CB -0.797 68.176 68.868 0.174 0.000 0.878 53 T HN 0.393 nan 8.240 nan 0.000 0.509 54 F N -0.228 119.745 119.950 0.038 0.000 2.797 54 F HA 0.381 4.903 4.527 -0.008 0.000 0.302 54 F C 1.074 176.571 175.800 -0.505 0.000 1.130 54 F CA -0.570 57.294 58.000 -0.226 0.000 1.387 54 F CB -0.041 38.762 39.000 -0.328 0.000 1.107 54 F HN 0.205 nan 8.300 nan 0.000 0.577 55 Y N -3.892 116.462 120.300 0.090 0.000 2.425 55 Y HA 0.228 4.772 4.550 -0.009 0.000 0.261 55 Y C 0.874 176.472 175.900 -0.502 0.000 1.084 55 Y CA -0.163 57.794 58.100 -0.239 0.000 1.248 55 Y CB 0.146 38.376 38.460 -0.383 0.000 1.270 55 Y HN -0.121 nan 8.280 nan 0.000 0.524 56 F N 0.056 120.130 119.950 0.207 0.000 2.772 56 F HA 0.319 4.841 4.527 -0.008 0.000 0.316 56 F C 0.390 176.241 175.800 0.084 0.000 1.114 56 F CA -0.363 57.724 58.000 0.144 0.000 1.191 56 F CB 0.713 39.811 39.000 0.164 0.000 1.065 56 F HN -0.349 nan 8.300 nan 0.000 0.534 57 K N 0.785 121.279 120.400 0.156 0.000 2.207 57 K HA 0.443 4.759 4.320 -0.008 0.000 0.255 57 K C 0.020 176.627 176.600 0.010 0.000 0.941 57 K CA -0.536 55.796 56.287 0.075 0.000 0.825 57 K CB 1.682 34.200 32.500 0.030 0.000 1.119 57 K HN -0.063 nan 8.250 nan 0.000 0.430 58 S N 2.433 118.139 115.700 0.009 0.000 2.516 58 S HA 0.440 4.905 4.470 -0.008 0.000 0.282 58 S C 0.202 174.774 174.600 -0.048 0.000 1.286 58 S CA 0.955 59.145 58.200 -0.015 0.000 1.066 58 S CB -0.380 62.817 63.200 -0.004 0.000 0.884 58 S HN 0.975 nan 8.310 nan 0.000 0.491 59 G N 3.980 112.743 108.800 -0.062 0.000 2.760 59 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.246 59 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.246 59 G C -0.334 174.488 174.900 -0.130 0.000 1.359 59 G CA -0.407 44.642 45.100 -0.084 0.000 0.861 59 G HN 1.029 nan 8.290 nan 0.000 0.541 60 T N 3.201 117.669 114.554 -0.144 0.000 2.869 60 T HA 0.546 4.891 4.350 -0.008 0.000 0.295 60 T C -1.898 172.646 174.700 -0.260 0.000 0.987 60 T CA -0.257 61.720 62.100 -0.206 0.000 1.109 60 T CB 1.323 70.102 68.868 -0.149 0.000 0.932 60 T HN 0.575 nan 8.240 nan 0.000 0.518 61 P HA 0.194 nan 4.420 nan 0.000 0.269 61 P C 0.816 177.971 177.300 -0.243 0.000 1.209 61 P CA -0.430 62.450 63.100 -0.367 0.000 0.776 61 P CB 0.517 31.800 31.700 -0.695 0.000 0.876 62 N N 0.681 119.248 118.700 -0.222 0.000 2.381 62 N HA -0.124 4.611 4.740 -0.008 0.000 0.182 62 N C 1.503 176.882 175.510 -0.218 0.000 1.025 62 N CA 0.960 53.854 53.050 -0.261 0.000 0.888 62 N CB -0.395 37.896 38.487 -0.327 0.000 0.965 62 N HN 0.511 nan 8.380 nan 0.000 0.438 63 Y N 1.444 121.686 120.300 -0.098 0.000 2.228 63 Y HA -0.248 4.297 4.550 -0.007 0.000 0.285 63 Y C 2.752 178.737 175.900 0.142 0.000 1.178 63 Y CA 1.718 59.831 58.100 0.021 0.000 1.202 63 Y CB -0.758 37.710 38.460 0.014 0.000 0.974 63 Y HN 0.212 nan 8.280 nan 0.000 0.527 64 T N -2.496 112.177 114.554 0.198 0.000 3.007 64 T HA -0.184 4.161 4.350 -0.008 0.000 0.270 64 T C 1.406 176.148 174.700 0.070 0.000 1.107 64 T CA 1.141 63.354 62.100 0.188 0.000 1.118 64 T CB -0.256 68.679 68.868 0.113 0.000 0.889 64 T HN 0.471 nan 8.240 nan 0.000 0.506 65 Q N -0.109 119.628 119.800 -0.106 0.000 2.369 65 Q HA 0.149 4.484 4.340 -0.008 0.000 0.206 65 Q C -0.241 175.642 176.000 -0.194 0.000 0.963 65 Q CA 0.361 56.013 55.803 -0.252 0.000 0.894 65 Q CB -0.165 28.263 28.738 -0.517 0.000 0.965 65 Q HN 0.585 nan 8.270 nan 0.000 0.475 66 F N 0.697 120.710 119.950 0.107 0.000 2.412 66 F HA 0.082 4.604 4.527 -0.009 0.000 0.348 66 F C 1.313 177.256 175.800 0.237 0.000 1.102 66 F CA -0.246 57.890 58.000 0.227 0.000 1.196 66 F CB 0.882 40.093 39.000 0.352 0.000 1.144 66 F HN -0.240 nan 8.300 nan 0.000 0.541 67 K N 0.770 121.425 120.400 0.424 0.000 2.273 67 K HA 0.124 4.439 4.320 -0.008 0.000 0.206 67 K C -0.020 176.737 176.600 0.262 0.000 1.072 67 K CA 0.434 56.890 56.287 0.282 0.000 0.953 67 K CB -0.182 32.436 32.500 0.197 0.000 1.043 67 K HN 0.407 nan 8.250 nan 0.000 0.477 68 N N 1.882 120.748 118.700 0.275 0.000 2.420 68 N HA 0.180 4.915 4.740 -0.008 0.000 0.262 68 N C -0.406 175.206 175.510 0.170 0.000 1.144 68 N CA 0.296 53.466 53.050 0.201 0.000 0.952 68 N CB 0.726 39.326 38.487 0.188 0.000 1.081 68 N HN 0.100 nan 8.380 nan 0.000 0.480 69 I N 0.555 121.174 120.570 0.083 0.000 2.582 69 I HA 0.536 4.701 4.170 -0.008 0.000 0.292 69 I C 0.689 176.775 176.117 -0.052 0.000 1.066 69 I CA -0.805 60.452 61.300 -0.072 0.000 1.053 69 I CB 2.360 40.295 38.000 -0.109 0.000 1.241 69 I HN 0.381 nan 8.210 nan 0.000 0.421 70 G N 5.404 114.139 108.800 -0.108 0.000 3.015 70 G HA2 0.877 4.832 3.960 -0.008 0.000 0.281 70 G HA3 0.877 4.832 3.960 -0.008 0.000 0.281 70 G C -1.545 173.227 174.900 -0.213 0.000 1.386 70 G CA -0.650 44.420 45.100 -0.050 0.000 0.959 70 G HN 0.403 nan 8.290 nan 0.000 0.522 71 L N 0.295 121.338 121.223 -0.300 0.000 2.431 71 L HA 0.566 4.901 4.340 -0.008 0.000 0.266 71 L C -0.577 176.007 176.870 -0.478 0.000 0.978 71 L CA -0.866 53.791 54.840 -0.305 0.000 0.822 71 L CB 2.254 44.200 42.059 -0.188 0.000 1.310 71 L HN 0.634 nan 8.230 nan 0.000 0.409 72 I N -0.637 119.743 120.570 -0.317 0.000 2.530 72 I HA 0.560 4.725 4.170 -0.008 0.000 0.297 72 I C -0.595 175.476 176.117 -0.077 0.000 1.011 72 I CA -0.767 60.385 61.300 -0.247 0.000 1.107 72 I CB 1.924 39.889 38.000 -0.057 0.000 1.285 72 I HN 0.539 nan 8.210 nan 0.000 0.436 73 K N 3.299 123.679 120.400 -0.034 0.000 2.211 73 K HA 0.339 4.655 4.320 -0.008 0.000 0.275 73 K C 0.588 177.215 176.600 0.046 0.000 1.024 73 K CA -0.229 56.064 56.287 0.010 0.000 0.887 73 K CB 1.240 33.748 32.500 0.013 0.000 1.084 73 K HN 0.909 nan 8.250 nan 0.000 0.463 74 T N -1.009 113.574 114.554 0.048 0.000 3.069 74 T HA 0.102 4.447 4.350 -0.008 0.000 0.252 74 T C 0.386 175.106 174.700 0.033 0.000 1.053 74 T CA -0.329 61.803 62.100 0.053 0.000 0.964 74 T CB 0.191 69.107 68.868 0.080 0.000 1.005 74 T HN 0.327 nan 8.240 nan 0.000 0.532 75 S N 3.184 118.903 115.700 0.032 0.000 2.558 75 S HA 0.330 4.795 4.470 -0.008 0.000 0.288 75 S C 0.934 175.543 174.600 0.015 0.000 1.318 75 S CA -0.315 57.900 58.200 0.025 0.000 1.056 75 S CB 0.671 63.886 63.200 0.025 0.000 0.853 75 S HN 0.820 nan 8.310 nan 0.000 0.505 76 S N 1.726 117.433 115.700 0.011 0.000 2.632 76 S HA 0.225 4.691 4.470 -0.008 0.000 0.267 76 S C 1.498 176.108 174.600 0.018 0.000 1.193 76 S CA -0.056 58.147 58.200 0.004 0.000 1.003 76 S CB 0.338 63.542 63.200 0.007 0.000 1.073 76 S HN 0.783 nan 8.310 nan 0.000 0.553 77 S N -0.141 115.574 115.700 0.025 0.000 2.489 77 S HA 0.108 4.573 4.470 -0.008 0.000 0.228 77 S C 1.351 175.977 174.600 0.043 0.000 0.995 77 S CA 0.071 58.293 58.200 0.036 0.000 0.934 77 S CB -0.471 62.756 63.200 0.046 0.000 0.771 77 S HN 0.752 nan 8.310 nan 0.000 0.522 78 R N -0.036 120.494 120.500 0.051 0.000 2.517 78 R HA 0.372 4.707 4.340 -0.008 0.000 0.265 78 R C -0.738 175.580 176.300 0.029 0.000 0.921 78 R CA 0.053 56.178 56.100 0.042 0.000 1.054 78 R CB 0.647 30.980 30.300 0.055 0.000 1.340 78 R HN 0.338 nan 8.270 nan 0.000 0.551 79 E N 0.205 120.422 120.200 0.028 0.000 2.263 79 E HA 0.148 4.494 4.350 -0.008 0.000 0.268 79 E C -0.757 175.854 176.600 0.018 0.000 0.884 79 E CA -0.429 55.982 56.400 0.019 0.000 0.766 79 E CB 1.873 31.584 29.700 0.018 0.000 1.196 79 E HN -0.150 nan 8.360 nan 0.000 0.416 80 D N 0.784 121.193 120.400 0.016 0.000 2.149 80 D HA -0.087 4.548 4.640 -0.008 0.000 0.198 80 D C 0.305 176.619 176.300 0.023 0.000 0.990 80 D CA 1.152 55.164 54.000 0.019 0.000 0.839 80 D CB 0.291 41.102 40.800 0.017 0.000 0.948 80 D HN 0.133 nan 8.370 nan 0.000 0.460 81 V N 1.058 120.983 119.914 0.019 0.000 2.333 81 V HA 0.161 4.276 4.120 -0.008 0.000 0.274 81 V C 0.583 176.686 176.094 0.016 0.000 1.028 81 V CA -0.502 61.813 62.300 0.025 0.000 0.851 81 V CB 1.384 33.220 31.823 0.022 0.000 1.000 81 V HN -0.043 nan 8.190 nan 0.000 0.456 82 T N 3.906 118.474 114.554 0.022 0.000 2.868 82 T HA 0.238 4.583 4.350 -0.008 0.000 0.292 82 T C -0.133 174.583 174.700 0.027 0.000 1.028 82 T CA -0.482 61.626 62.100 0.014 0.000 1.059 82 T CB 0.741 69.620 68.868 0.017 0.000 0.991 82 T HN 0.959 nan 8.240 nan 0.000 0.531 86 S N 0.748 116.383 115.700 -0.108 0.000 2.383 86 S HA 0.080 4.546 4.470 -0.008 0.000 0.227 86 S C 1.988 176.490 174.600 -0.164 0.000 1.026 86 S CA 1.972 60.081 58.200 -0.151 0.000 0.981 86 S CB -0.995 62.135 63.200 -0.117 0.000 0.818 86 S HN 1.431 nan 8.310 nan 0.000 0.472 87 G N 1.309 110.028 108.800 -0.135 0.000 2.408 87 G HA2 0.126 4.081 3.960 -0.008 0.000 0.217 87 G HA3 0.126 4.081 3.960 -0.008 0.000 0.217 87 G C 1.587 176.181 174.900 -0.509 0.000 1.150 87 G CA 0.709 45.658 45.100 -0.253 0.000 0.776 87 G HN 0.777 nan 8.290 nan 0.000 0.542 88 A N -0.069 122.598 122.820 -0.255 0.000 1.975 88 A HA 0.142 4.457 4.320 -0.008 0.000 0.215 88 A C 2.443 179.906 177.584 -0.203 0.000 1.170 88 A CA 2.010 53.963 52.037 -0.139 0.000 0.656 88 A CB -0.503 18.570 19.000 0.122 0.000 0.821 88 A HN 0.236 nan 8.150 nan 0.000 0.449 89 T N 0.348 114.765 114.554 -0.228 0.000 2.915 89 T HA 0.040 4.385 4.350 -0.008 0.000 0.269 89 T C 2.162 176.732 174.700 -0.217 0.000 1.071 89 T CA 1.163 63.116 62.100 -0.244 0.000 1.132 89 T CB -0.300 68.433 68.868 -0.224 0.000 0.878 89 T HN 0.559 nan 8.240 nan 0.000 0.479 90 A N 1.406 124.092 122.820 -0.222 0.000 1.883 90 A HA -0.056 4.259 4.320 -0.008 0.000 0.217 90 A C 1.875 179.506 177.584 0.079 0.000 1.186 90 A CA 1.425 53.388 52.037 -0.124 0.000 0.624 90 A CB -0.861 18.036 19.000 -0.172 0.000 0.822 90 A HN 0.436 nan 8.150 nan 0.000 0.444 91 F N 1.071 121.065 119.950 0.072 0.000 2.146 91 F HA -0.106 4.416 4.527 -0.008 0.000 0.298 91 F C 2.989 178.859 175.800 0.118 0.000 1.096 91 F CA 1.152 59.266 58.000 0.189 0.000 1.275 91 F CB -1.159 38.038 39.000 0.330 0.000 1.008 91 F HN 0.376 nan 8.300 nan 0.000 0.480 92 S N -1.945 113.704 115.700 -0.085 0.000 2.446 92 S HA -0.072 4.393 4.470 -0.008 0.000 0.225 92 S C 1.689 176.241 174.600 -0.080 0.000 1.016 92 S CA 0.979 58.955 58.200 -0.373 0.000 0.943 92 S CB -0.871 61.647 63.200 -1.138 0.000 0.786 92 S HN 0.338 nan 8.310 nan 0.000 0.508 93 C N 0.300 119.422 119.300 -0.296 0.000 3.580 93 C HA 0.694 5.150 4.460 -0.008 0.000 0.337 93 C C 1.807 176.060 174.990 -1.227 0.000 1.412 93 C CA -0.414 58.219 59.018 -0.640 0.000 1.797 93 C CB -0.289 27.244 27.740 -0.344 0.000 2.470 93 C HN 0.775 nan 8.230 nan 0.000 0.691 94 G N 2.218 110.543 108.800 -0.791 0.000 2.147 94 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.244 94 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.244 94 G C -0.151 174.650 174.900 -0.165 0.000 1.005 94 G CA 0.699 45.452 45.100 -0.579 0.000 0.713 94 G HN 0.829 nan 8.290 nan 0.000 0.515 95 I N -3.899 116.572 120.570 -0.164 0.000 2.785 95 I HA 0.795 4.960 4.170 -0.008 0.000 0.302 95 I C -0.092 175.995 176.117 -0.050 0.000 1.069 95 I CA -1.753 59.510 61.300 -0.062 0.000 1.045 95 I CB 1.577 39.522 38.000 -0.091 0.000 1.236 95 I HN -0.241 nan 8.210 nan 0.000 0.429 96 K N 2.686 123.077 120.400 -0.016 0.000 2.298 96 K HA 0.429 4.745 4.320 -0.008 0.000 0.280 96 K C -0.243 176.333 176.600 -0.041 0.000 1.032 96 K CA -0.033 56.241 56.287 -0.021 0.000 0.958 96 K CB 1.359 33.863 32.500 0.007 0.000 0.978 96 K HN 0.880 nan 8.250 nan 0.000 0.472 97 T N 1.183 115.695 114.554 -0.071 0.000 2.778 97 T HA 0.450 4.795 4.350 -0.008 0.000 0.293 97 T C -1.254 173.399 174.700 -0.079 0.000 1.144 97 T CA -0.772 61.268 62.100 -0.099 0.000 1.010 97 T CB 0.415 69.144 68.868 -0.231 0.000 1.325 97 T HN 0.404 nan 8.240 nan 0.000 0.515 98 Y N 1.073 121.357 120.300 -0.027 0.000 2.326 98 Y HA 0.599 5.144 4.550 -0.008 0.000 0.333 98 Y C 0.507 176.392 175.900 -0.026 0.000 1.240 98 Y CA -1.318 56.767 58.100 -0.024 0.000 1.365 98 Y CB -0.159 38.288 38.460 -0.022 0.000 1.289 98 Y HN 0.373 nan 8.280 nan 0.000 0.548 99 N N 1.669 120.454 118.700 0.141 0.000 2.412 99 N HA 0.244 4.979 4.740 -0.008 0.000 0.258 99 N C 0.679 176.263 175.510 0.125 0.000 1.236 99 N CA 1.398 54.490 53.050 0.070 0.000 0.882 99 N CB 0.791 39.311 38.487 0.054 0.000 1.066 99 N HN 1.028 nan 8.380 nan 0.000 0.465 100 A N 0.060 122.892 122.820 0.019 0.000 3.595 100 A HA -0.147 4.168 4.320 -0.008 0.000 0.236 100 A C 0.624 178.171 177.584 -0.061 0.000 1.044 100 A CA 0.543 52.598 52.037 0.031 0.000 1.645 100 A CB -1.997 17.074 19.000 0.118 0.000 0.926 100 A HN 0.987 nan 8.150 nan 0.000 0.816 101 A N 0.615 123.231 122.820 -0.339 0.000 2.477 101 A HA 0.522 4.837 4.320 -0.008 0.000 0.246 101 A C 0.236 177.653 177.584 -0.278 0.000 1.078 101 A CA 0.661 52.379 52.037 -0.531 0.000 0.770 101 A CB -0.057 18.246 19.000 -1.160 0.000 1.011 101 A HN 0.905 nan 8.150 nan 0.000 0.494 102 I N 2.731 123.186 120.570 -0.192 0.000 2.405 102 I HA 0.328 4.493 4.170 -0.008 0.000 0.280 102 I C 1.221 177.252 176.117 -0.144 0.000 1.027 102 I CA 0.645 61.846 61.300 -0.165 0.000 1.161 102 I CB 0.055 37.967 38.000 -0.148 0.000 1.300 102 I HN 1.092 nan 8.210 nan 0.000 0.463 103 G N 5.239 113.945 108.800 -0.156 0.000 2.258 103 G HA2 -0.178 3.778 3.960 -0.008 0.000 0.274 103 G HA3 -0.178 3.778 3.960 -0.008 0.000 0.274 103 G C 0.108 175.049 174.900 0.069 0.000 1.021 103 G CA 0.620 45.688 45.100 -0.054 0.000 0.798 103 G HN 0.740 nan 8.290 nan 0.000 0.507 104 V N -3.842 116.035 119.914 -0.062 0.000 2.914 104 V HA 0.985 5.100 4.120 -0.008 0.000 0.314 104 V C 0.517 176.547 176.094 -0.106 0.000 1.084 104 V CA -0.606 61.663 62.300 -0.051 0.000 0.963 104 V CB 1.556 33.373 31.823 -0.010 0.000 1.025 104 V HN 1.603 nan 8.190 nan 0.000 0.432 105 A N 1.421 124.213 122.820 -0.047 0.000 2.292 105 A HA 0.373 4.688 4.320 -0.008 0.000 0.265 105 A C 1.025 178.642 177.584 0.055 0.000 1.133 105 A CA 0.639 52.660 52.037 -0.027 0.000 0.807 105 A CB -0.185 18.808 19.000 -0.012 0.000 1.102 105 A HN 1.149 nan 8.150 nan 0.000 0.502 106 D N -0.779 119.672 120.400 0.085 0.000 2.228 106 D HA -0.177 4.458 4.640 -0.008 0.000 0.203 106 D C 0.838 177.270 176.300 0.220 0.000 0.988 106 D CA 1.846 55.974 54.000 0.213 0.000 0.864 106 D CB 0.044 40.917 40.800 0.122 0.000 0.928 106 D HN 0.609 nan 8.370 nan 0.000 0.469 107 D N -1.658 118.816 120.400 0.123 0.000 2.325 107 D HA 0.083 4.718 4.640 -0.008 0.000 0.225 107 D C 0.313 176.668 176.300 0.092 0.000 1.096 107 D CA 0.155 54.200 54.000 0.075 0.000 0.844 107 D CB 0.121 40.942 40.800 0.034 0.000 0.925 107 D HN 0.006 nan 8.370 nan 0.000 0.513 108 S N -1.509 114.298 115.700 0.179 0.000 2.765 108 S HA -0.168 4.297 4.470 -0.008 0.000 0.266 108 S C 0.489 175.133 174.600 0.073 0.000 1.302 108 S CA 0.955 59.256 58.200 0.168 0.000 1.274 108 S CB -2.288 60.986 63.200 0.123 0.000 1.559 108 S HN 0.811 nan 8.310 nan 0.000 0.658 109 T N 0.392 114.968 114.554 0.038 0.000 2.910 109 T HA 0.734 5.079 4.350 -0.008 0.000 0.293 109 T C 0.341 175.021 174.700 -0.033 0.000 1.015 109 T CA -0.037 62.061 62.100 -0.002 0.000 1.094 109 T CB 1.589 70.450 68.868 -0.012 0.000 0.968 109 T HN 0.780 nan 8.240 nan 0.000 0.521 110 A N 2.038 124.810 122.820 -0.080 0.000 2.498 110 A HA 0.538 4.853 4.320 -0.008 0.000 0.239 110 A C 0.296 177.770 177.584 -0.184 0.000 1.068 110 A CA -0.613 51.312 52.037 -0.185 0.000 0.766 110 A CB 0.103 18.875 19.000 -0.380 0.000 1.003 110 A HN 1.249 nan 8.150 nan 0.000 0.497 111 V N 2.715 122.529 119.914 -0.166 0.000 2.823 111 V HA 0.497 4.612 4.120 -0.008 0.000 0.312 111 V C 0.070 176.120 176.094 -0.074 0.000 1.072 111 V CA -1.027 61.205 62.300 -0.113 0.000 0.937 111 V CB 1.765 33.529 31.823 -0.099 0.000 1.013 111 V HN 1.012 nan 8.190 nan 0.000 0.430 112 K N 3.458 123.831 120.400 -0.046 0.000 2.412 112 K HA 0.350 4.665 4.320 -0.008 0.000 0.281 112 K C 0.237 176.887 176.600 0.084 0.000 1.027 112 K CA 0.285 56.596 56.287 0.040 0.000 0.989 112 K CB 0.588 33.123 32.500 0.058 0.000 0.935 112 K HN 0.982 nan 8.250 nan 0.000 0.475 113 S N 3.287 119.086 115.700 0.166 0.000 2.722 113 S HA 0.206 4.671 4.470 -0.008 0.000 0.292 113 S C 0.987 175.737 174.600 0.250 0.000 1.135 113 S CA -0.859 57.439 58.200 0.164 0.000 1.003 113 S CB 1.094 64.354 63.200 0.100 0.000 1.067 113 S HN 0.659 nan 8.310 nan 0.000 0.546 114 I N 1.438 122.173 120.570 0.275 0.000 2.493 114 I HA -0.019 4.146 4.170 -0.008 0.000 0.254 114 I C 1.914 177.993 176.117 -0.063 0.000 1.160 114 I CA 1.087 62.454 61.300 0.111 0.000 1.445 114 I CB -0.378 37.613 38.000 -0.016 0.000 1.086 114 I HN 0.618 nan 8.210 nan 0.000 0.433 115 V N 0.207 120.135 119.914 0.022 0.000 2.427 115 V HA -0.233 3.882 4.120 -0.008 0.000 0.248 115 V C 2.306 178.442 176.094 0.070 0.000 1.051 115 V CA 1.875 64.219 62.300 0.073 0.000 1.048 115 V CB -0.715 31.267 31.823 0.266 0.000 0.666 115 V HN 0.432 nan 8.190 nan 0.000 0.456 116 E N -0.156 120.105 120.200 0.102 0.000 2.107 116 E HA -0.088 4.257 4.350 -0.008 0.000 0.191 116 E C 2.166 178.790 176.600 0.039 0.000 0.982 116 E CA 0.974 57.431 56.400 0.095 0.000 0.809 116 E CB -0.097 29.687 29.700 0.140 0.000 0.756 116 E HN 0.547 nan 8.360 nan 0.000 0.459 117 I N 1.143 121.736 120.570 0.038 0.000 2.179 117 I HA -0.273 3.892 4.170 -0.008 0.000 0.242 117 I C 2.535 178.547 176.117 -0.176 0.000 1.088 117 I CA 0.915 62.214 61.300 -0.001 0.000 1.357 117 I CB -0.314 37.737 38.000 0.086 0.000 1.051 117 I HN 0.093 nan 8.210 nan 0.000 0.409 118 A N 0.944 123.590 122.820 -0.290 0.000 1.873 118 A HA -0.276 4.039 4.320 -0.008 0.000 0.218 118 A C 2.568 179.941 177.584 -0.351 0.000 1.193 118 A CA 2.305 53.990 52.037 -0.586 0.000 0.629 118 A CB -1.119 17.622 19.000 -0.432 0.000 0.826 118 A HN 0.445 nan 8.150 nan 0.000 0.447 119 A N -0.480 122.252 122.820 -0.146 0.000 1.917 119 A HA -0.132 4.183 4.320 -0.008 0.000 0.219 119 A C 2.140 179.673 177.584 -0.085 0.000 1.182 119 A CA 1.727 53.722 52.037 -0.070 0.000 0.633 119 A CB -0.695 18.311 19.000 0.010 0.000 0.819 119 A HN 0.510 nan 8.150 nan 0.000 0.448 120 L N -0.373 120.800 121.223 -0.083 0.000 2.362 120 L HA -0.084 4.252 4.340 -0.008 0.000 0.219 120 L C 1.250 178.063 176.870 -0.095 0.000 1.134 120 L CA 0.653 55.457 54.840 -0.060 0.000 0.807 120 L CB -0.336 41.709 42.059 -0.024 0.000 0.927 120 L HN 0.437 nan 8.230 nan 0.000 0.447 121 N N 0.367 118.950 118.700 -0.196 0.000 2.251 121 N HA -0.030 4.705 4.740 -0.008 0.000 0.217 121 N C 0.072 175.454 175.510 -0.214 0.000 1.124 121 N CA 0.023 52.935 53.050 -0.230 0.000 0.843 121 N CB 0.319 38.542 38.487 -0.441 0.000 1.024 121 N HN 0.186 nan 8.380 nan 0.000 0.501 122 N N 0.902 119.510 118.700 -0.154 0.000 2.776 122 N HA -0.148 4.587 4.740 -0.008 0.000 0.250 122 N C -1.138 174.305 175.510 -0.113 0.000 1.112 122 N CA 0.435 53.425 53.050 -0.099 0.000 0.733 122 N CB -1.162 37.291 38.487 -0.057 0.000 1.097 122 N HN 0.171 nan 8.380 nan 0.000 0.558 123 I N 0.588 121.039 120.570 -0.198 0.000 2.353 123 I HA 0.223 4.388 4.170 -0.008 0.000 0.293 123 I C 0.943 177.049 176.117 -0.018 0.000 0.992 123 I CA -0.543 60.662 61.300 -0.158 0.000 1.268 123 I CB 1.272 39.012 38.000 -0.434 0.000 1.387 123 I HN -0.004 nan 8.210 nan 0.000 0.478 124 K N 4.636 125.086 120.400 0.083 0.000 2.350 124 K HA 0.299 4.614 4.320 -0.008 0.000 0.279 124 K C 0.253 176.998 176.600 0.242 0.000 1.027 124 K CA -0.124 56.246 56.287 0.138 0.000 0.969 124 K CB 0.964 33.532 32.500 0.113 0.000 0.954 124 K HN 0.779 nan 8.250 nan 0.000 0.474 125 T N -1.285 113.428 114.554 0.264 0.000 2.863 125 T HA 0.737 5.082 4.350 -0.008 0.000 0.285 125 T C 0.106 175.036 174.700 0.383 0.000 1.009 125 T CA -0.979 61.341 62.100 0.367 0.000 0.989 125 T CB 2.051 71.137 68.868 0.364 0.000 1.004 125 T HN 0.520 nan 8.240 nan 0.000 0.455 126 G N 0.535 109.559 108.800 0.374 0.000 2.659 126 G HA2 0.630 4.585 3.960 -0.008 0.000 0.296 126 G HA3 0.630 4.585 3.960 -0.008 0.000 0.296 126 G C -1.756 173.335 174.900 0.318 0.000 1.369 126 G CA -0.828 44.502 45.100 0.384 0.000 0.937 126 G HN 0.883 nan 8.290 nan 0.000 0.485 127 V N 0.769 120.915 119.914 0.387 0.000 2.686 127 V HA 0.651 4.766 4.120 -0.008 0.000 0.306 127 V C -0.559 175.719 176.094 0.306 0.000 1.065 127 V CA -0.628 61.842 62.300 0.282 0.000 0.894 127 V CB 1.813 33.831 31.823 0.324 0.000 1.004 127 V HN 0.660 nan 8.190 nan 0.000 0.424 128 V N 3.163 123.193 119.914 0.193 0.000 2.735 128 V HA 1.003 5.119 4.120 -0.008 0.000 0.310 128 V C -0.011 176.193 176.094 0.183 0.000 1.061 128 V CA -0.284 62.133 62.300 0.194 0.000 0.913 128 V CB 1.881 33.740 31.823 0.060 0.000 1.005 128 V HN 1.127 nan 8.190 nan 0.000 0.428 129 A N 2.005 124.989 122.820 0.273 0.000 2.606 129 A HA 0.730 5.045 4.320 -0.008 0.000 0.293 129 A C 0.221 178.012 177.584 0.345 0.000 1.082 129 A CA 0.229 52.416 52.037 0.250 0.000 0.685 129 A CB 1.871 20.995 19.000 0.207 0.000 1.284 129 A HN 1.011 nan 8.150 nan 0.000 0.408 130 T N -1.690 112.993 114.554 0.216 0.000 3.069 130 T HA 0.307 4.652 4.350 -0.008 0.000 0.252 130 T C 0.884 175.595 174.700 0.018 0.000 1.053 130 T CA 0.813 62.992 62.100 0.132 0.000 0.964 130 T CB -0.660 68.260 68.868 0.085 0.000 1.005 130 T HN 1.287 nan 8.240 nan 0.000 0.532 131 S N 1.149 116.888 115.700 0.065 0.000 2.694 131 S HA 0.604 5.069 4.470 -0.008 0.000 0.278 131 S C 0.356 175.092 174.600 0.228 0.000 1.152 131 S CA -0.607 57.708 58.200 0.192 0.000 1.010 131 S CB 0.955 64.314 63.200 0.266 0.000 1.104 131 S HN 0.327 nan 8.310 nan 0.000 0.547 132 S N -0.811 115.057 115.700 0.281 0.000 2.563 132 S HA 0.049 4.514 4.470 -0.008 0.000 0.284 132 S C 0.871 175.598 174.600 0.211 0.000 1.331 132 S CA -0.504 57.846 58.200 0.250 0.000 1.047 132 S CB -0.355 63.000 63.200 0.259 0.000 0.859 132 S HN 0.653 nan 8.310 nan 0.000 0.514 133 I N 3.893 124.598 120.570 0.224 0.000 3.001 133 I HA -0.030 4.135 4.170 -0.008 0.000 0.268 133 I C 2.147 178.403 176.117 0.231 0.000 1.267 133 I CA 1.663 63.093 61.300 0.217 0.000 1.472 133 I CB -0.366 37.706 38.000 0.120 0.000 1.089 133 I HN 0.930 nan 8.210 nan 0.000 0.468 134 T N -3.235 111.386 114.554 0.112 0.000 3.107 134 T HA 0.121 4.466 4.350 -0.008 0.000 0.249 134 T C 1.012 175.662 174.700 -0.083 0.000 1.096 134 T CA -0.257 61.824 62.100 -0.031 0.000 1.012 134 T CB -0.232 68.433 68.868 -0.337 0.000 0.977 134 T HN 0.206 nan 8.240 nan 0.000 0.527 135 E N 0.589 120.798 120.200 0.014 0.000 2.410 135 E HA 0.394 4.739 4.350 -0.008 0.000 0.255 135 E C 1.514 178.148 176.600 0.057 0.000 1.194 135 E CA 0.317 56.750 56.400 0.054 0.000 0.955 135 E CB 0.958 30.764 29.700 0.177 0.000 0.988 135 E HN 0.299 nan 8.360 nan 0.000 0.461 136 A N 2.029 124.894 122.820 0.075 0.000 1.908 136 A HA -0.184 4.131 4.320 -0.008 0.000 0.218 136 A C 2.130 179.764 177.584 0.084 0.000 1.181 136 A CA 2.326 54.392 52.037 0.050 0.000 0.627 136 A CB -0.655 18.387 19.000 0.071 0.000 0.818 136 A HN 0.681 nan 8.150 nan 0.000 0.445 137 T N 0.453 115.100 114.554 0.155 0.000 2.668 137 T HA -0.062 4.283 4.350 -0.008 0.000 0.262 137 T C -0.138 174.758 174.700 0.327 0.000 1.045 137 T CA 1.680 63.923 62.100 0.238 0.000 1.152 137 T CB -1.313 67.689 68.868 0.223 0.000 0.864 137 T HN 0.407 nan 8.240 nan 0.000 0.419 138 P HA 0.000 nan 4.420 nan 0.000 0.215 138 P C 1.512 178.943 177.300 0.218 0.000 1.153 138 P CA 1.349 64.642 63.100 0.322 0.000 0.853 138 P CB -0.305 31.587 31.700 0.319 0.000 0.788 139 A N -0.325 122.463 122.820 -0.052 0.000 1.940 139 A HA -0.189 4.126 4.320 -0.008 0.000 0.219 139 A C 2.339 179.645 177.584 -0.463 0.000 1.176 139 A CA 2.167 53.869 52.037 -0.558 0.000 0.631 139 A CB -1.683 17.114 19.000 -0.339 0.000 0.814 139 A HN 0.159 nan 8.150 nan 0.000 0.446 140 S N -1.190 114.426 115.700 -0.140 0.000 2.469 140 S HA -0.049 4.416 4.470 -0.008 0.000 0.238 140 S C 1.049 175.498 174.600 -0.252 0.000 0.998 140 S CA 1.003 59.088 58.200 -0.191 0.000 0.957 140 S CB -0.429 62.684 63.200 -0.145 0.000 0.764 140 S HN 0.572 nan 8.310 nan 0.000 0.514 141 F N -0.112 119.818 119.950 -0.035 0.000 2.727 141 F HA 0.198 4.720 4.527 -0.008 0.000 0.302 141 F C 1.267 177.156 175.800 0.149 0.000 1.097 141 F CA -0.209 57.867 58.000 0.127 0.000 1.330 141 F CB 0.124 39.306 39.000 0.304 0.000 1.084 141 F HN 0.392 nan 8.300 nan 0.000 0.578 142 Y N -3.023 117.341 120.300 0.107 0.000 2.648 142 Y HA 0.739 5.284 4.550 -0.008 0.000 0.270 142 Y C 0.054 175.881 175.900 -0.123 0.000 1.043 142 Y CA -0.702 57.422 58.100 0.041 0.000 1.238 142 Y CB -0.550 37.980 38.460 0.116 0.000 1.385 142 Y HN -0.181 nan 8.280 nan 0.000 0.569 143 A N 0.813 123.319 122.820 -0.523 0.000 2.387 143 A HA 0.819 5.134 4.320 -0.008 0.000 0.298 143 A C -1.512 175.666 177.584 -0.677 0.000 1.165 143 A CA -0.717 51.045 52.037 -0.458 0.000 0.814 143 A CB 0.974 19.730 19.000 -0.408 0.000 1.357 143 A HN 0.438 nan 8.150 nan 0.000 0.443 144 H N -0.156 118.874 119.070 -0.066 0.000 3.078 144 H HA 0.635 5.186 4.556 -0.008 0.000 0.319 144 H C -0.654 174.644 175.328 -0.051 0.000 0.995 144 H CA 0.040 56.050 56.048 -0.063 0.000 1.417 144 H CB 1.341 31.083 29.762 -0.034 0.000 1.598 144 H HN 0.946 nan 8.280 nan 0.000 0.515 145 A N 2.863 125.693 122.820 0.018 0.000 2.515 145 A HA 0.382 4.697 4.320 -0.008 0.000 0.298 145 A C 0.655 178.252 177.584 0.023 0.000 1.059 145 A CA -0.690 51.354 52.037 0.011 0.000 0.698 145 A CB 1.214 20.198 19.000 -0.028 0.000 1.289 145 A HN 0.649 nan 8.150 nan 0.000 0.404 146 L N 0.498 121.755 121.223 0.056 0.000 2.131 146 L HA -0.042 4.293 4.340 -0.008 0.000 0.210 146 L C 0.742 177.703 176.870 0.151 0.000 1.092 146 L CA 1.144 56.058 54.840 0.123 0.000 0.759 146 L CB 0.030 42.145 42.059 0.093 0.000 0.903 146 L HN 0.760 nan 8.230 nan 0.000 0.435 147 N N -1.084 117.657 118.700 0.069 0.000 2.369 147 N HA 0.084 4.819 4.740 -0.008 0.000 0.287 147 N C 0.628 176.141 175.510 0.004 0.000 1.067 147 N CA -0.427 52.660 53.050 0.062 0.000 0.888 147 N CB 1.641 40.163 38.487 0.059 0.000 1.616 147 N HN 0.036 nan 8.380 nan 0.000 0.482 148 R N 1.676 122.171 120.500 -0.009 0.000 2.170 148 R HA -0.076 4.259 4.340 -0.008 0.000 0.242 148 R C 1.323 177.598 176.300 -0.040 0.000 1.145 148 R CA 1.894 57.973 56.100 -0.035 0.000 0.984 148 R CB -0.606 29.682 30.300 -0.020 0.000 0.869 148 R HN 0.479 nan 8.270 nan 0.000 0.455 149 G N 1.600 110.387 108.800 -0.021 0.000 2.559 149 G HA2 -0.069 3.886 3.960 -0.008 0.000 0.216 149 G HA3 -0.069 3.886 3.960 -0.008 0.000 0.216 149 G C 0.915 175.798 174.900 -0.028 0.000 1.126 149 G CA 0.022 45.108 45.100 -0.022 0.000 0.778 149 G HN 0.227 nan 8.290 nan 0.000 0.543 150 L N 1.150 122.352 121.223 -0.034 0.000 2.727 150 L HA 0.222 4.557 4.340 -0.008 0.000 0.237 150 L C 1.444 178.273 176.870 -0.068 0.000 1.370 150 L CA -0.240 54.579 54.840 -0.034 0.000 1.248 150 L CB 0.090 42.135 42.059 -0.023 0.000 1.556 150 L HN 0.248 nan 8.230 nan 0.000 0.420 151 E N 0.320 120.464 120.200 -0.093 0.000 2.152 151 E HA -0.186 4.159 4.350 -0.008 0.000 0.192 151 E C 1.518 178.020 176.600 -0.163 0.000 0.983 151 E CA 0.956 57.227 56.400 -0.215 0.000 0.818 151 E CB 0.258 29.683 29.700 -0.458 0.000 0.758 151 E HN 0.623 nan 8.360 nan 0.000 0.467 152 E N 0.719 120.905 120.200 -0.024 0.000 2.110 152 E HA -0.225 4.120 4.350 -0.008 0.000 0.193 152 E C 2.050 178.602 176.600 -0.081 0.000 0.988 152 E CA 0.884 57.266 56.400 -0.029 0.000 0.804 152 E CB -0.011 29.700 29.700 0.018 0.000 0.745 152 E HN 0.265 nan 8.360 nan 0.000 0.458 153 E N 0.988 121.156 120.200 -0.055 0.000 2.110 153 E HA -0.196 4.149 4.350 -0.008 0.000 0.193 153 E C 2.064 178.633 176.600 -0.052 0.000 0.988 153 E CA 0.823 57.197 56.400 -0.042 0.000 0.804 153 E CB -0.024 29.662 29.700 -0.023 0.000 0.745 153 E HN 0.232 nan 8.360 nan 0.000 0.458 154 I N 0.991 121.511 120.570 -0.083 0.000 2.226 154 I HA -0.245 3.920 4.170 -0.008 0.000 0.245 154 I C 2.605 178.712 176.117 -0.017 0.000 1.100 154 I CA 0.958 62.215 61.300 -0.073 0.000 1.374 154 I CB -0.335 37.582 38.000 -0.137 0.000 1.057 154 I HN 0.204 nan 8.210 nan 0.000 0.413 155 A N 0.384 123.092 122.820 -0.188 0.000 1.883 155 A HA -0.291 4.024 4.320 -0.008 0.000 0.217 155 A C 2.286 179.731 177.584 -0.232 0.000 1.186 155 A CA 2.060 53.821 52.037 -0.459 0.000 0.624 155 A CB -0.643 17.736 19.000 -1.034 0.000 0.822 155 A HN 0.382 nan 8.150 nan 0.000 0.444 156 M N 0.170 119.686 119.600 -0.140 0.000 2.149 156 M HA -0.151 4.324 4.480 -0.008 0.000 0.261 156 M C 1.082 177.412 176.300 0.050 0.000 1.064 156 M CA 2.024 57.310 55.300 -0.024 0.000 1.102 156 M CB -0.608 31.984 32.600 -0.015 0.000 1.369 156 M HN 0.376 nan 8.290 nan 0.000 0.408 157 D N -0.435 120.008 120.400 0.071 0.000 2.182 157 D HA -0.193 4.442 4.640 -0.008 0.000 0.201 157 D C 1.843 178.264 176.300 0.202 0.000 0.986 157 D CA 1.420 55.502 54.000 0.137 0.000 0.847 157 D CB -0.424 40.450 40.800 0.124 0.000 0.942 157 D HN 0.412 nan 8.370 nan 0.000 0.467 158 M N 0.854 120.568 119.600 0.191 0.000 2.144 158 M HA -0.175 4.300 4.480 -0.008 0.000 0.260 158 M C 2.006 178.346 176.300 0.066 0.000 1.067 158 M CA 1.866 57.165 55.300 -0.002 0.000 1.095 158 M CB -0.854 31.627 32.600 -0.199 0.000 1.365 158 M HN 0.102 nan 8.290 nan 0.000 0.406 159 T N -2.626 111.999 114.554 0.117 0.000 2.995 159 T HA -0.068 4.277 4.350 -0.008 0.000 0.269 159 T C 1.211 176.022 174.700 0.185 0.000 1.091 159 T CA 1.574 63.772 62.100 0.162 0.000 1.128 159 T CB -0.541 68.412 68.868 0.140 0.000 0.891 159 T HN 0.670 nan 8.240 nan 0.000 0.492 160 E N 1.627 121.925 120.200 0.165 0.000 2.501 160 E HA 0.215 4.561 4.350 -0.008 0.000 0.201 160 E C 0.721 177.428 176.600 0.179 0.000 1.016 160 E CA -0.253 56.241 56.400 0.157 0.000 0.920 160 E CB 0.555 30.334 29.700 0.132 0.000 1.023 160 E HN 0.653 nan 8.360 nan 0.000 0.474 161 S N -0.072 115.755 115.700 0.211 0.000 2.681 161 S HA 0.169 4.634 4.470 -0.008 0.000 0.270 161 S C 0.550 175.282 174.600 0.221 0.000 1.209 161 S CA -0.678 57.659 58.200 0.229 0.000 0.988 161 S CB 1.193 64.549 63.200 0.261 0.000 1.006 161 S HN -0.081 nan 8.310 nan 0.000 0.558 162 D N 0.083 120.609 120.400 0.209 0.000 2.368 162 D HA 0.270 4.905 4.640 -0.008 0.000 0.218 162 D C 0.154 176.576 176.300 0.203 0.000 1.112 162 D CA -0.035 54.068 54.000 0.171 0.000 0.834 162 D CB -0.006 40.871 40.800 0.128 0.000 0.953 162 D HN 0.447 nan 8.370 nan 0.000 0.505 163 L N 1.222 122.615 121.223 0.284 0.000 2.559 163 L HA -0.050 4.285 4.340 -0.008 0.000 0.282 163 L C 1.289 178.357 176.870 0.330 0.000 1.232 163 L CA 0.532 55.585 54.840 0.355 0.000 0.885 163 L CB 0.718 43.021 42.059 0.406 0.000 1.131 163 L HN -0.088 nan 8.230 nan 0.000 0.498 164 D N 2.288 122.882 120.400 0.324 0.000 2.388 164 D HA 0.099 4.734 4.640 -0.008 0.000 0.208 164 D C -0.283 176.267 176.300 0.417 0.000 1.035 164 D CA 0.703 54.862 54.000 0.265 0.000 0.875 164 D CB 0.878 41.850 40.800 0.286 0.000 0.984 164 D HN 0.258 nan 8.370 nan 0.000 0.508 165 F N 1.358 121.493 119.950 0.309 0.000 2.608 165 F HA 0.436 4.958 4.527 -0.008 0.000 0.309 165 F C -1.882 174.088 175.800 0.283 0.000 1.103 165 F CA -1.138 56.967 58.000 0.176 0.000 0.954 165 F CB 1.620 40.698 39.000 0.131 0.000 1.267 165 F HN -0.208 nan 8.300 nan 0.000 0.444 166 F N 2.924 122.654 119.950 -0.367 0.000 2.654 166 F HA 0.940 5.462 4.527 -0.008 0.000 0.308 166 F C -1.756 173.865 175.800 -0.297 0.000 1.108 166 F CA -1.188 56.720 58.000 -0.152 0.000 0.957 166 F CB 1.262 40.204 39.000 -0.096 0.000 1.309 166 F HN 0.701 nan 8.300 nan 0.000 0.446 167 A N 1.404 124.384 122.820 0.266 0.000 2.459 167 A HA 0.967 5.282 4.320 -0.008 0.000 0.296 167 A C -0.488 177.389 177.584 0.488 0.000 1.039 167 A CA -0.096 52.131 52.037 0.317 0.000 0.698 167 A CB 1.151 20.299 19.000 0.246 0.000 1.261 167 A HN 2.298 nan 8.150 nan 0.000 0.405 168 G N -0.039 109.030 108.800 0.449 0.000 2.325 168 G HA2 0.643 4.598 3.960 -0.008 0.000 0.295 168 G HA3 0.643 4.598 3.960 -0.008 0.000 0.295 168 G C -0.015 174.983 174.900 0.163 0.000 1.274 168 G CA 0.350 45.648 45.100 0.330 0.000 0.857 168 G HN 1.508 nan 8.290 nan 0.000 0.499 169 G N -2.167 106.710 108.800 0.128 0.000 2.543 169 G HA2 0.620 4.575 3.960 -0.008 0.000 0.267 169 G HA3 0.620 4.575 3.960 -0.008 0.000 0.267 169 G C 1.024 176.060 174.900 0.227 0.000 1.406 169 G CA 0.520 45.696 45.100 0.127 0.000 1.048 169 G HN 2.336 nan 8.290 nan 0.000 0.548 170 G N -1.982 106.982 108.800 0.274 0.000 2.135 170 G HA2 -0.103 3.852 3.960 -0.008 0.000 0.183 170 G HA3 -0.103 3.852 3.960 -0.008 0.000 0.183 170 G C 1.010 176.195 174.900 0.476 0.000 1.004 170 G CA 0.596 45.976 45.100 0.466 0.000 0.677 170 G HN 1.058 nan 8.290 nan 0.000 0.512 171 L N 1.062 122.441 121.223 0.261 0.000 2.081 171 L HA -0.033 4.303 4.340 -0.008 0.000 0.212 171 L C 2.348 179.338 176.870 0.201 0.000 1.080 171 L CA 2.931 57.898 54.840 0.212 0.000 0.754 171 L CB -0.543 41.568 42.059 0.087 0.000 0.893 171 L HN 0.345 nan 8.230 nan 0.000 0.433 172 N N -0.968 117.752 118.700 0.033 0.000 2.192 172 N HA -0.242 4.493 4.740 -0.008 0.000 0.188 172 N C 1.588 176.963 175.510 -0.224 0.000 1.013 172 N CA 1.749 54.695 53.050 -0.173 0.000 0.863 172 N CB -0.477 37.770 38.487 -0.400 0.000 0.990 172 N HN 0.557 nan 8.380 nan 0.000 0.430 173 Y N -1.537 118.809 120.300 0.076 0.000 2.583 173 Y HA 0.089 4.634 4.550 -0.008 0.000 0.293 173 Y C 1.178 176.904 175.900 -0.289 0.000 1.157 173 Y CA 0.266 58.297 58.100 -0.114 0.000 1.315 173 Y CB -0.161 38.182 38.460 -0.194 0.000 1.021 173 Y HN 0.017 nan 8.280 nan 0.000 0.536 174 F N -1.989 118.014 119.950 0.089 0.000 2.653 174 F HA 0.049 4.571 4.527 -0.008 0.000 0.288 174 F C 2.039 177.848 175.800 0.014 0.000 1.121 174 F CA 0.864 58.892 58.000 0.046 0.000 1.384 174 F CB 0.116 39.135 39.000 0.032 0.000 1.115 174 F HN -0.047 nan 8.300 nan 0.000 0.599 175 T N -3.507 111.147 114.554 0.166 0.000 3.004 175 T HA 0.261 4.606 4.350 -0.008 0.000 0.266 175 T C 0.592 175.306 174.700 0.023 0.000 0.986 175 T CA -0.176 61.973 62.100 0.082 0.000 0.902 175 T CB -0.009 68.902 68.868 0.070 0.000 1.118 175 T HN -0.003 nan 8.240 nan 0.000 0.522 176 K N 1.401 121.793 120.400 -0.012 0.000 3.278 176 K HA 0.365 4.681 4.320 -0.008 0.000 0.200 176 K C -0.336 176.223 176.600 -0.069 0.000 1.107 176 K CA -0.395 55.865 56.287 -0.046 0.000 0.923 176 K CB 1.066 33.524 32.500 -0.070 0.000 0.787 176 K HN 0.196 nan 8.250 nan 0.000 0.481 177 R N 0.527 121.001 120.500 -0.042 0.000 2.637 177 R HA 0.210 4.545 4.340 -0.008 0.000 0.269 177 R C 1.000 177.283 176.300 -0.029 0.000 1.089 177 R CA -0.228 55.849 56.100 -0.039 0.000 1.177 177 R CB 0.694 30.981 30.300 -0.021 0.000 1.091 177 R HN 0.060 nan 8.270 nan 0.000 0.540 178 K N 0.865 121.252 120.400 -0.020 0.000 2.366 178 K HA -0.084 4.231 4.320 -0.008 0.000 0.198 178 K C 0.492 177.087 176.600 -0.009 0.000 1.044 178 K CA 1.143 57.421 56.287 -0.015 0.000 0.973 178 K CB 0.160 32.655 32.500 -0.009 0.000 0.767 178 K HN 0.601 nan 8.250 nan 0.000 0.475 179 D N 0.382 120.778 120.400 -0.006 0.000 2.328 179 D HA -0.015 4.620 4.640 -0.008 0.000 0.221 179 D C 0.013 176.312 176.300 -0.001 0.000 1.072 179 D CA -0.026 53.972 54.000 -0.003 0.000 0.850 179 D CB 0.080 40.879 40.800 -0.001 0.000 0.922 179 D HN -0.065 nan 8.370 nan 0.000 0.516 180 K N -0.610 119.788 120.400 -0.004 0.000 3.274 180 K HA -0.241 4.074 4.320 -0.008 0.000 0.305 180 K C -0.218 176.386 176.600 0.007 0.000 1.225 180 K CA 0.879 57.166 56.287 -0.000 0.000 0.904 180 K CB -1.175 31.325 32.500 -0.001 0.000 1.227 180 K HN 0.352 nan 8.250 nan 0.000 0.453 181 K N 1.378 121.783 120.400 0.008 0.000 2.295 181 K HA 0.038 4.353 4.320 -0.008 0.000 0.270 181 K C 0.102 176.719 176.600 0.028 0.000 1.011 181 K CA -0.268 56.029 56.287 0.017 0.000 0.953 181 K CB 0.473 32.982 32.500 0.015 0.000 0.956 181 K HN -0.003 nan 8.250 nan 0.000 0.477 182 D N 2.788 123.211 120.400 0.037 0.000 2.479 182 D HA 0.077 4.713 4.640 -0.008 0.000 0.218 182 D C 0.496 176.842 176.300 0.078 0.000 1.131 182 D CA -0.326 53.707 54.000 0.054 0.000 0.916 182 D CB 0.695 41.521 40.800 0.043 0.000 1.022 182 D HN 0.170 nan 8.370 nan 0.000 0.515 183 V N 4.181 124.162 119.914 0.112 0.000 2.719 183 V HA -0.128 3.987 4.120 -0.008 0.000 0.252 183 V C 2.612 178.832 176.094 0.210 0.000 1.065 183 V CA 0.538 62.933 62.300 0.159 0.000 1.086 183 V CB -0.464 31.447 31.823 0.145 0.000 0.700 183 V HN 0.586 nan 8.190 nan 0.000 0.467 184 L N 0.500 121.841 121.223 0.196 0.000 1.997 184 L HA -0.306 4.029 4.340 -0.008 0.000 0.216 184 L C 2.713 179.621 176.870 0.063 0.000 1.074 184 L CA 2.244 57.139 54.840 0.092 0.000 0.763 184 L CB -0.635 41.454 42.059 0.051 0.000 0.890 184 L HN 0.415 nan 8.230 nan 0.000 0.434 185 A N -0.240 122.618 122.820 0.064 0.000 1.933 185 A HA -0.203 4.112 4.320 -0.008 0.000 0.218 185 A C 2.077 179.701 177.584 0.067 0.000 1.175 185 A CA 1.593 53.661 52.037 0.052 0.000 0.628 185 A CB -0.627 18.399 19.000 0.043 0.000 0.814 185 A HN 0.479 nan 8.150 nan 0.000 0.444 186 I N -0.610 120.010 120.570 0.083 0.000 2.252 186 I HA -0.245 3.921 4.170 -0.008 0.000 0.245 186 I C 2.424 178.614 176.117 0.121 0.000 1.102 186 I CA 0.989 62.346 61.300 0.095 0.000 1.385 186 I CB -0.450 37.608 38.000 0.097 0.000 1.064 186 I HN 0.302 nan 8.210 nan 0.000 0.414 187 L N 0.832 122.129 121.223 0.123 0.000 1.989 187 L HA -0.255 4.080 4.340 -0.008 0.000 0.211 187 L C 2.613 179.610 176.870 0.212 0.000 1.071 187 L CA 1.803 56.728 54.840 0.141 0.000 0.749 187 L CB -0.484 41.566 42.059 -0.015 0.000 0.890 187 L HN 0.209 nan 8.230 nan 0.000 0.431 188 K N -0.440 120.034 120.400 0.123 0.000 2.209 188 K HA -0.094 4.222 4.320 -0.008 0.000 0.204 188 K C 1.924 178.580 176.600 0.094 0.000 1.048 188 K CA 1.098 57.447 56.287 0.103 0.000 0.940 188 K CB -0.404 32.123 32.500 0.044 0.000 0.729 188 K HN 0.396 nan 8.250 nan 0.000 0.451 189 G N 0.808 109.663 108.800 0.092 0.000 2.598 189 G HA2 -0.162 3.793 3.960 -0.008 0.000 0.215 189 G HA3 -0.162 3.793 3.960 -0.008 0.000 0.215 189 G C 1.044 175.995 174.900 0.085 0.000 1.131 189 G CA 0.204 45.349 45.100 0.074 0.000 0.785 189 G HN 0.203 nan 8.290 nan 0.000 0.539 190 N N 0.243 119.022 118.700 0.132 0.000 2.273 190 N HA 0.091 4.826 4.740 -0.008 0.000 0.231 190 N C 0.456 176.013 175.510 0.078 0.000 1.134 190 N CA 0.030 53.161 53.050 0.136 0.000 0.856 190 N CB 0.281 38.903 38.487 0.224 0.000 1.068 190 N HN 0.371 nan 8.380 nan 0.000 0.510 191 Q N -1.402 118.427 119.800 0.049 0.000 2.393 191 Q HA -0.178 4.157 4.340 -0.008 0.000 0.211 191 Q C -0.724 175.219 176.000 -0.095 0.000 0.653 191 Q CA 0.616 56.399 55.803 -0.033 0.000 1.331 191 Q CB -1.690 27.002 28.738 -0.077 0.000 1.349 191 Q HN 0.256 nan 8.270 nan 0.000 0.824 192 F N 1.527 121.469 119.950 -0.013 0.000 2.467 192 F HA 0.150 4.672 4.527 -0.008 0.000 0.362 192 F C 1.072 176.796 175.800 -0.128 0.000 1.090 192 F CA 0.391 58.348 58.000 -0.073 0.000 1.202 192 F CB 1.104 40.069 39.000 -0.059 0.000 1.113 192 F HN -0.239 nan 8.300 nan 0.000 0.541 193 T N 5.836 120.384 114.554 -0.010 0.000 2.780 193 T HA 0.397 4.742 4.350 -0.008 0.000 0.294 193 T C -0.025 174.527 174.700 -0.247 0.000 0.949 193 T CA -0.332 61.697 62.100 -0.118 0.000 1.074 193 T CB 0.369 69.142 68.868 -0.159 0.000 0.910 193 T HN 0.150 nan 8.240 nan 0.000 0.501 194 I N 4.025 124.446 120.570 -0.247 0.000 2.433 194 I HA 0.391 4.556 4.170 -0.008 0.000 0.292 194 I C 0.067 175.974 176.117 -0.351 0.000 1.001 194 I CA -0.839 60.248 61.300 -0.355 0.000 1.119 194 I CB 1.705 39.558 38.000 -0.245 0.000 1.289 194 I HN 0.545 nan 8.210 nan 0.000 0.438 195 N N 3.945 122.357 118.700 -0.479 0.000 2.372 195 N HA 0.304 5.039 4.740 -0.008 0.000 0.285 195 N C 0.238 175.667 175.510 -0.135 0.000 1.008 195 N CA -0.137 52.738 53.050 -0.292 0.000 0.880 195 N CB 1.910 40.192 38.487 -0.342 0.000 1.239 195 N HN 0.684 nan 8.380 nan 0.000 0.484 196 T N -0.812 113.706 114.554 -0.061 0.000 3.132 196 T HA 0.189 4.534 4.350 -0.008 0.000 0.274 196 T C 0.792 175.501 174.700 0.016 0.000 1.011 196 T CA -0.008 62.081 62.100 -0.018 0.000 0.899 196 T CB 0.117 68.964 68.868 -0.034 0.000 1.089 196 T HN 0.326 nan 8.240 nan 0.000 0.543 197 T N 1.637 116.213 114.554 0.036 0.000 3.044 197 T HA 0.717 5.062 4.350 -0.008 0.000 0.237 197 T C 0.708 175.442 174.700 0.057 0.000 1.001 197 T CA 0.540 62.662 62.100 0.037 0.000 1.160 197 T CB 0.193 69.076 68.868 0.026 0.000 0.889 197 T HN 0.694 nan 8.240 nan 0.000 0.442 198 A N -0.020 122.862 122.820 0.103 0.000 2.586 198 A HA 0.647 4.962 4.320 -0.008 0.000 0.291 198 A C -1.699 175.953 177.584 0.112 0.000 1.062 198 A CA -0.837 51.252 52.037 0.086 0.000 0.666 198 A CB 0.260 19.288 19.000 0.047 0.000 1.281 198 A HN 0.260 nan 8.150 nan 0.000 0.421 199 L N 1.881 123.073 121.223 -0.051 0.000 2.453 199 L HA 0.368 4.703 4.340 -0.008 0.000 0.272 199 L C 1.114 177.932 176.870 -0.087 0.000 1.182 199 L CA 0.326 54.975 54.840 -0.319 0.000 0.858 199 L CB 1.014 42.884 42.059 -0.314 0.000 1.120 199 L HN 1.014 nan 8.230 nan 0.000 0.474 200 T N -1.609 112.940 114.554 -0.008 0.000 2.919 200 T HA 0.370 4.715 4.350 -0.008 0.000 0.282 200 T C -0.358 174.373 174.700 0.052 0.000 1.020 200 T CA -1.101 61.043 62.100 0.074 0.000 0.994 200 T CB 1.801 70.760 68.868 0.152 0.000 1.180 200 T HN 0.582 nan 8.240 nan 0.000 0.566 201 D N -0.186 120.250 120.400 0.060 0.000 2.398 201 D HA 0.059 4.694 4.640 -0.008 0.000 0.247 201 D C 0.888 177.276 176.300 0.146 0.000 1.227 201 D CA -0.968 53.081 54.000 0.080 0.000 0.980 201 D CB 0.250 41.087 40.800 0.061 0.000 1.106 201 D HN 0.380 nan 8.370 nan 0.000 0.493 202 F N 0.783 120.750 119.950 0.028 0.000 2.134 202 F HA -0.138 4.384 4.527 -0.008 0.000 0.299 202 F C 2.244 178.089 175.800 0.076 0.000 1.097 202 F CA 1.476 59.511 58.000 0.059 0.000 1.264 202 F CB -0.521 38.495 39.000 0.027 0.000 1.001 202 F HN 0.261 nan 8.300 nan 0.000 0.479 203 S N -0.505 115.082 115.700 -0.189 0.000 2.469 203 S HA -0.151 4.314 4.470 -0.008 0.000 0.238 203 S C 2.152 176.631 174.600 -0.201 0.000 0.998 203 S CA 1.145 59.175 58.200 -0.284 0.000 0.957 203 S CB -0.442 62.699 63.200 -0.098 0.000 0.764 203 S HN 0.416 nan 8.310 nan 0.000 0.514 204 S N 1.378 117.017 115.700 -0.102 0.000 2.428 204 S HA 0.086 4.551 4.470 -0.008 0.000 0.230 204 S C 1.582 176.144 174.600 -0.063 0.000 1.014 204 S CA 0.892 59.062 58.200 -0.051 0.000 0.957 204 S CB -0.173 63.035 63.200 0.014 0.000 0.784 204 S HN 0.783 nan 8.310 nan 0.000 0.499 205 I N -2.474 118.049 120.570 -0.079 0.000 4.154 205 I HA 0.514 4.679 4.170 -0.008 0.000 0.334 205 I C 1.710 177.840 176.117 0.021 0.000 1.371 205 I CA 0.005 61.292 61.300 -0.022 0.000 1.110 205 I CB -0.046 37.974 38.000 0.033 0.000 1.085 205 I HN 0.059 nan 8.210 nan 0.000 0.398 206 A N 1.460 124.130 122.820 -0.250 0.000 1.940 206 A HA -0.137 4.178 4.320 -0.008 0.000 0.219 206 A C 2.334 179.884 177.584 -0.057 0.000 1.176 206 A CA 2.286 54.119 52.037 -0.340 0.000 0.631 206 A CB -0.690 17.868 19.000 -0.738 0.000 0.814 206 A HN 0.487 nan 8.150 nan 0.000 0.446 207 S N 0.001 115.674 115.700 -0.046 0.000 2.562 207 S HA 0.024 4.489 4.470 -0.008 0.000 0.221 207 S C 0.559 175.182 174.600 0.039 0.000 0.975 207 S CA -0.227 57.965 58.200 -0.012 0.000 0.918 207 S CB -0.430 62.752 63.200 -0.031 0.000 0.772 207 S HN 0.693 nan 8.310 nan 0.000 0.531 208 N N 1.031 119.799 118.700 0.114 0.000 2.525 208 N HA 0.178 4.913 4.740 -0.008 0.000 0.271 208 N C 1.028 176.678 175.510 0.232 0.000 1.194 208 N CA -0.410 52.724 53.050 0.141 0.000 0.964 208 N CB 0.582 39.127 38.487 0.097 0.000 1.126 208 N HN -0.024 nan 8.380 nan 0.000 0.452 209 R N 1.856 122.430 120.500 0.122 0.000 2.075 209 R HA 0.131 4.466 4.340 -0.008 0.000 0.226 209 R C -0.399 176.016 176.300 0.192 0.000 1.114 209 R CA 1.634 57.787 56.100 0.090 0.000 0.972 209 R CB 0.284 30.581 30.300 -0.005 0.000 0.869 209 R HN 0.512 nan 8.270 nan 0.000 0.437 210 K N -0.769 119.676 120.400 0.074 0.000 2.477 210 K HA 0.384 4.699 4.320 -0.008 0.000 0.255 210 K C -1.506 174.981 176.600 -0.190 0.000 0.952 210 K CA -1.092 55.151 56.287 -0.073 0.000 0.826 210 K CB 2.218 34.271 32.500 -0.745 0.000 1.331 210 K HN -0.086 nan 8.250 nan 0.000 0.437 211 M N 0.962 120.360 119.600 -0.337 0.000 2.267 211 M HA 0.459 4.934 4.480 -0.008 0.000 0.289 211 M C -1.308 174.484 176.300 -0.847 0.000 1.043 211 M CA -0.188 54.740 55.300 -0.619 0.000 0.928 211 M CB 2.208 34.240 32.600 -0.947 0.000 1.613 211 M HN 0.681 nan 8.290 nan 0.000 0.450 212 G N 3.712 111.898 108.800 -1.023 0.000 2.513 212 G HA2 0.719 4.674 3.960 -0.008 0.000 0.317 212 G HA3 0.719 4.674 3.960 -0.008 0.000 0.317 212 G C -1.941 172.145 174.900 -1.356 0.000 1.277 212 G CA -0.350 43.673 45.100 -1.796 0.000 0.955 212 G HN 0.543 nan 8.290 nan 0.000 0.484 213 F N 1.422 120.818 119.950 -0.924 0.000 2.427 213 F HA 0.461 4.984 4.527 -0.008 0.000 0.348 213 F C 0.086 175.790 175.800 -0.160 0.000 1.125 213 F CA -0.623 57.141 58.000 -0.393 0.000 0.989 213 F CB 2.214 41.071 39.000 -0.238 0.000 1.165 213 F HN 0.078 nan 8.300 nan 0.000 0.442 214 L N 5.723 126.960 121.223 0.024 0.000 2.337 214 L HA 0.386 4.721 4.340 -0.008 0.000 0.269 214 L C 0.145 177.046 176.870 0.051 0.000 1.018 214 L CA -0.048 54.826 54.840 0.056 0.000 0.876 214 L CB 0.900 42.936 42.059 -0.038 0.000 1.236 214 L HN 0.703 nan 8.230 nan 0.000 0.436 215 L N 2.668 123.921 121.223 0.050 0.000 2.818 215 L HA 0.597 4.932 4.340 -0.008 0.000 0.243 215 L C 0.480 177.330 176.870 -0.033 0.000 1.185 215 L CA -0.019 54.823 54.840 0.004 0.000 0.988 215 L CB 0.188 42.227 42.059 -0.034 0.000 1.292 215 L HN 0.626 nan 8.230 nan 0.000 0.519 216 A N -1.127 121.694 122.820 0.002 0.000 2.605 216 A HA 0.405 4.720 4.320 -0.008 0.000 0.294 216 A C -0.471 177.145 177.584 0.054 0.000 1.062 216 A CA -0.532 51.512 52.037 0.012 0.000 0.682 216 A CB 1.143 20.140 19.000 -0.004 0.000 1.278 216 A HN -0.017 nan 8.150 nan 0.000 0.410 217 D N 0.333 120.759 120.400 0.042 0.000 2.117 217 D HA -0.034 4.601 4.640 -0.008 0.000 0.198 217 D C 0.986 177.330 176.300 0.073 0.000 0.982 217 D CA 1.812 55.835 54.000 0.038 0.000 0.828 217 D CB 0.493 41.294 40.800 0.002 0.000 0.967 217 D HN 0.589 nan 8.370 nan 0.000 0.464 218 E N -0.186 120.077 120.200 0.103 0.000 4.286 218 E HA 0.500 4.845 4.350 -0.008 0.000 0.240 218 E C -0.011 176.717 176.600 0.213 0.000 1.038 218 E CA -0.485 56.028 56.400 0.188 0.000 1.074 218 E CB -0.355 29.427 29.700 0.138 0.000 2.386 218 E HN -0.040 nan 8.360 nan 0.000 0.487 219 A N 2.224 125.186 122.820 0.238 0.000 2.445 219 A HA 0.269 4.584 4.320 -0.008 0.000 0.242 219 A C 0.681 178.353 177.584 0.147 0.000 1.075 219 A CA -0.184 52.025 52.037 0.288 0.000 0.777 219 A CB -0.107 19.212 19.000 0.531 0.000 1.013 219 A HN 0.286 nan 8.150 nan 0.000 0.493 220 M N 1.311 120.944 119.600 0.056 0.000 2.228 220 M HA 0.136 4.611 4.480 -0.008 0.000 0.303 220 M C -2.014 174.289 176.300 0.005 0.000 1.099 220 M CA -1.694 53.562 55.300 -0.073 0.000 1.171 220 M CB -1.179 31.260 32.600 -0.268 0.000 1.412 220 M HN 0.348 nan 8.290 nan 0.000 0.447 221 P HA 0.084 nan 4.420 nan 0.000 0.269 221 P C -0.245 177.074 177.300 0.032 0.000 1.215 221 P CA -0.162 62.943 63.100 0.009 0.000 0.780 221 P CB 0.103 31.793 31.700 -0.017 0.000 0.898 222 T N -0.523 114.057 114.554 0.043 0.000 2.802 222 T HA 0.077 4.422 4.350 -0.008 0.000 0.305 222 T C 1.519 176.245 174.700 0.044 0.000 1.053 222 T CA -0.482 61.655 62.100 0.061 0.000 1.058 222 T CB 0.123 68.942 68.868 -0.081 0.000 0.988 222 T HN 0.115 nan 8.240 nan 0.000 0.539 223 M N 0.735 120.384 119.600 0.082 0.000 2.108 223 M HA -0.083 4.392 4.480 -0.008 0.000 0.261 223 M C 2.207 178.528 176.300 0.036 0.000 1.066 223 M CA 1.785 57.125 55.300 0.066 0.000 1.107 223 M CB -1.520 31.133 32.600 0.088 0.000 1.356 223 M HN 0.800 nan 8.290 nan 0.000 0.406 224 E N -0.212 119.999 120.200 0.019 0.000 2.265 224 E HA -0.136 4.209 4.350 -0.008 0.000 0.196 224 E C 1.199 177.788 176.600 -0.018 0.000 0.996 224 E CA 0.606 57.003 56.400 -0.005 0.000 0.832 224 E CB 0.048 29.729 29.700 -0.032 0.000 0.756 224 E HN 0.298 nan 8.360 nan 0.000 0.491 225 K N -0.292 120.094 120.400 -0.025 0.000 2.446 225 K HA 0.116 4.431 4.320 -0.008 0.000 0.203 225 K C 0.560 177.156 176.600 -0.007 0.000 1.027 225 K CA 0.401 56.675 56.287 -0.021 0.000 1.166 225 K CB 1.092 33.575 32.500 -0.030 0.000 0.869 225 K HN 0.229 nan 8.250 nan 0.000 0.504 226 G N 1.938 110.740 108.800 0.003 0.000 2.140 226 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.211 226 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.211 226 G C 0.809 175.716 174.900 0.012 0.000 1.013 226 G CA 0.411 45.516 45.100 0.008 0.000 0.705 226 G HN 0.394 nan 8.290 nan 0.000 0.508 227 R N 0.345 120.856 120.500 0.018 0.000 2.120 227 R HA 0.258 4.593 4.340 -0.008 0.000 0.234 227 R C 2.130 178.463 176.300 0.056 0.000 1.123 227 R CA 2.102 58.217 56.100 0.023 0.000 0.975 227 R CB -0.412 29.906 30.300 0.031 0.000 0.866 227 R HN 1.869 nan 8.270 nan 0.000 0.446 228 G N 0.543 109.374 108.800 0.052 0.000 2.569 228 G HA2 -0.395 3.560 3.960 -0.008 0.000 0.259 228 G HA3 -0.395 3.560 3.960 -0.008 0.000 0.259 228 G C -0.182 174.759 174.900 0.070 0.000 1.263 228 G CA 0.169 45.298 45.100 0.050 0.000 0.928 228 G HN 0.586 nan 8.290 nan 0.000 0.572 229 N N 1.100 119.829 118.700 0.049 0.000 2.597 229 N HA 0.236 4.971 4.740 -0.008 0.000 0.269 229 N C 1.299 176.826 175.510 0.029 0.000 1.204 229 N CA 0.602 53.666 53.050 0.024 0.000 0.947 229 N CB -0.235 38.238 38.487 -0.023 0.000 1.258 229 N HN 0.655 nan 8.380 nan 0.000 0.508 230 F N 1.059 120.981 119.950 -0.047 0.000 2.065 230 F HA -0.223 4.299 4.527 -0.008 0.000 0.298 230 F C 1.765 177.528 175.800 -0.062 0.000 1.112 230 F CA 1.254 59.219 58.000 -0.058 0.000 1.212 230 F CB -0.235 38.742 39.000 -0.037 0.000 0.975 230 F HN 0.209 nan 8.300 nan 0.000 0.476 231 L N 0.180 121.277 121.223 -0.210 0.000 1.989 231 L HA -0.189 4.146 4.340 -0.008 0.000 0.211 231 L C 2.499 179.165 176.870 -0.341 0.000 1.071 231 L CA 2.341 56.980 54.840 -0.335 0.000 0.749 231 L CB -1.260 40.770 42.059 -0.048 0.000 0.890 231 L HN 0.210 nan 8.230 nan 0.000 0.431 232 S N -0.317 115.243 115.700 -0.233 0.000 2.356 232 S HA -0.146 4.319 4.470 -0.008 0.000 0.223 232 S C 2.082 176.531 174.600 -0.253 0.000 1.032 232 S CA 1.114 59.177 58.200 -0.227 0.000 1.005 232 S CB -0.666 62.431 63.200 -0.171 0.000 0.867 232 S HN 0.662 nan 8.310 nan 0.000 0.449 233 A N 1.608 124.281 122.820 -0.245 0.000 1.883 233 A HA 0.051 4.367 4.320 -0.008 0.000 0.217 233 A C 2.352 179.752 177.584 -0.308 0.000 1.186 233 A CA 1.836 53.733 52.037 -0.234 0.000 0.624 233 A CB -1.115 17.779 19.000 -0.175 0.000 0.822 233 A HN 0.526 nan 8.150 nan 0.000 0.444 234 A N -1.229 121.317 122.820 -0.457 0.000 1.930 234 A HA -0.031 4.284 4.320 -0.008 0.000 0.217 234 A C 2.281 179.662 177.584 -0.338 0.000 1.175 234 A CA 2.155 53.930 52.037 -0.436 0.000 0.627 234 A CB -1.152 17.404 19.000 -0.739 0.000 0.815 234 A HN 0.435 nan 8.150 nan 0.000 0.443 235 T N -0.239 114.099 114.554 -0.359 0.000 2.746 235 T HA -0.143 4.202 4.350 -0.008 0.000 0.267 235 T C 1.666 176.130 174.700 -0.393 0.000 1.039 235 T CA 1.708 63.604 62.100 -0.341 0.000 1.142 235 T CB -0.389 68.302 68.868 -0.296 0.000 0.866 235 T HN 0.630 nan 8.240 nan 0.000 0.444 236 D N 0.480 120.675 120.400 -0.341 0.000 2.117 236 D HA -0.069 4.566 4.640 -0.008 0.000 0.197 236 D C 1.959 178.033 176.300 -0.376 0.000 0.987 236 D CA 0.524 54.323 54.000 -0.334 0.000 0.829 236 D CB -0.285 40.372 40.800 -0.238 0.000 0.961 236 D HN 0.087 nan 8.370 nan 0.000 0.460 237 L N 0.490 121.518 121.223 -0.325 0.000 2.017 237 L HA -0.033 4.303 4.340 -0.008 0.000 0.208 237 L C 2.208 178.763 176.870 -0.525 0.000 1.073 237 L CA 2.072 56.749 54.840 -0.271 0.000 0.745 237 L CB -1.108 40.876 42.059 -0.124 0.000 0.894 237 L HN 0.099 nan 8.230 nan 0.000 0.432 238 A N -0.401 121.899 122.820 -0.868 0.000 1.908 238 A HA -0.226 4.089 4.320 -0.008 0.000 0.218 238 A C 2.284 179.338 177.584 -0.883 0.000 1.181 238 A CA 2.186 53.455 52.037 -1.281 0.000 0.627 238 A CB -0.894 17.465 19.000 -1.070 0.000 0.818 238 A HN 0.502 nan 8.150 nan 0.000 0.445 239 I N -0.626 119.421 120.570 -0.871 0.000 2.127 239 I HA -0.356 3.809 4.170 -0.008 0.000 0.241 239 I C 2.873 178.439 176.117 -0.918 0.000 1.075 239 I CA 1.832 62.441 61.300 -1.151 0.000 1.334 239 I CB -0.537 36.773 38.000 -1.149 0.000 1.040 239 I HN 0.456 nan 8.210 nan 0.000 0.405 240 Q N -0.142 119.230 119.800 -0.713 0.000 2.050 240 Q HA -0.247 4.088 4.340 -0.008 0.000 0.202 240 Q C 2.240 177.827 176.000 -0.689 0.000 0.980 240 Q CA 1.985 57.316 55.803 -0.787 0.000 0.840 240 Q CB -0.272 27.890 28.738 -0.962 0.000 0.898 240 Q HN 0.456 nan 8.270 nan 0.000 0.424 241 F N 0.964 120.627 119.950 -0.478 0.000 2.113 241 F HA -0.127 4.395 4.527 -0.008 0.000 0.297 241 F C 1.711 177.437 175.800 -0.123 0.000 1.103 241 F CA 1.171 59.136 58.000 -0.058 0.000 1.248 241 F CB 0.005 39.033 39.000 0.046 0.000 0.999 241 F HN -0.055 nan 8.300 nan 0.000 0.475 242 L N -0.126 120.938 121.223 -0.265 0.000 2.395 242 L HA -0.068 4.267 4.340 -0.008 0.000 0.218 242 L C 1.988 178.752 176.870 -0.177 0.000 1.130 242 L CA 1.017 55.711 54.840 -0.243 0.000 0.826 242 L CB -0.672 41.250 42.059 -0.228 0.000 0.941 242 L HN 0.244 nan 8.230 nan 0.000 0.451 243 S N -1.912 113.639 115.700 -0.247 0.000 2.577 243 S HA 0.099 4.564 4.470 -0.008 0.000 0.219 243 S C 0.652 175.216 174.600 -0.060 0.000 0.962 243 S CA -0.496 57.688 58.200 -0.027 0.000 0.921 243 S CB -0.221 63.010 63.200 0.051 0.000 0.789 243 S HN 0.181 nan 8.310 nan 0.000 0.497 244 K N 2.207 122.526 120.400 -0.135 0.000 2.561 244 K HA -0.025 4.290 4.320 -0.008 0.000 0.280 244 K C -0.228 176.348 176.600 -0.039 0.000 0.975 244 K CA 0.752 56.994 56.287 -0.075 0.000 1.024 244 K CB 0.040 32.454 32.500 -0.142 0.000 0.883 244 K HN 0.154 nan 8.250 nan 0.000 0.496 245 D N 2.065 122.462 120.400 -0.006 0.000 2.837 245 D HA -0.231 4.404 4.640 -0.008 0.000 0.230 245 D C -0.187 176.120 176.300 0.011 0.000 1.152 245 D CA 1.251 55.251 54.000 0.000 0.000 0.736 245 D CB -1.429 39.361 40.800 -0.016 0.000 1.084 245 D HN 0.861 nan 8.370 nan 0.000 0.429 246 N N -1.328 117.387 118.700 0.025 0.000 2.741 246 N HA -0.233 4.502 4.740 -0.008 0.000 0.251 246 N C -0.534 175.011 175.510 0.058 0.000 1.112 246 N CA 1.263 54.339 53.050 0.044 0.000 0.750 246 N CB -0.762 37.745 38.487 0.034 0.000 1.119 246 N HN 0.427 nan 8.380 nan 0.000 0.561 247 S N -0.803 114.933 115.700 0.059 0.000 2.565 247 S HA 0.705 5.170 4.470 -0.008 0.000 0.276 247 S C 0.594 175.279 174.600 0.142 0.000 1.326 247 S CA -0.038 58.206 58.200 0.073 0.000 1.045 247 S CB 0.740 63.965 63.200 0.042 0.000 0.918 247 S HN 0.521 nan 8.310 nan 0.000 0.505 248 A N 3.384 126.273 122.820 0.115 0.000 2.386 248 A HA 0.634 4.949 4.320 -0.008 0.000 0.248 248 A C -0.285 177.415 177.584 0.193 0.000 1.082 248 A CA -0.344 51.760 52.037 0.112 0.000 0.789 248 A CB -0.203 18.865 19.000 0.113 0.000 1.025 248 A HN 1.091 nan 8.150 nan 0.000 0.490 249 F N -1.147 118.892 119.950 0.148 0.000 2.626 249 F HA 0.759 5.281 4.527 -0.008 0.000 0.311 249 F C -1.292 174.673 175.800 0.276 0.000 1.088 249 F CA -1.850 56.236 58.000 0.143 0.000 0.949 249 F CB 1.327 40.350 39.000 0.039 0.000 1.322 249 F HN 0.499 nan 8.300 nan 0.000 0.461 250 F N 3.353 123.538 119.950 0.391 0.000 2.493 250 F HA 0.812 5.334 4.527 -0.008 0.000 0.329 250 F C -1.692 174.316 175.800 0.347 0.000 1.126 250 F CA -1.132 57.086 58.000 0.363 0.000 0.937 250 F CB 1.296 40.501 39.000 0.342 0.000 1.146 250 F HN 0.497 nan 8.300 nan 0.000 0.442 251 I N 7.219 127.514 120.570 -0.458 0.000 2.498 251 I HA 0.365 4.530 4.170 -0.008 0.000 0.290 251 I C -0.905 174.765 176.117 -0.744 0.000 1.032 251 I CA -0.797 60.261 61.300 -0.403 0.000 1.073 251 I CB 1.962 39.844 38.000 -0.197 0.000 1.251 251 I HN 0.537 nan 8.210 nan 0.000 0.426 252 M N 5.251 124.564 119.600 -0.478 0.000 2.149 252 M HA 0.456 4.931 4.480 -0.008 0.000 0.342 252 M C -1.196 174.986 176.300 -0.197 0.000 1.068 252 M CA -0.011 55.041 55.300 -0.413 0.000 0.991 252 M CB 1.247 33.448 32.600 -0.665 0.000 1.596 252 M HN 0.480 nan 8.290 nan 0.000 0.439 253 S N 4.078 119.695 115.700 -0.139 0.000 2.473 253 S HA 0.443 4.908 4.470 -0.008 0.000 0.307 253 S C -0.767 173.864 174.600 0.052 0.000 1.094 253 S CA -0.697 57.475 58.200 -0.047 0.000 1.070 253 S CB 1.755 64.898 63.200 -0.095 0.000 1.019 253 S HN 0.679 nan 8.310 nan 0.000 0.480 254 E N 2.198 122.454 120.200 0.095 0.000 2.176 254 E HA 0.461 4.806 4.350 -0.008 0.000 0.267 254 E C -0.119 176.574 176.600 0.155 0.000 0.893 254 E CA -0.789 55.693 56.400 0.136 0.000 0.761 254 E CB 1.072 30.829 29.700 0.096 0.000 1.133 254 E HN 0.759 nan 8.360 nan 0.000 0.409 255 G N 3.099 112.023 108.800 0.207 0.000 2.741 255 G HA2 0.065 4.020 3.960 -0.008 0.000 0.301 255 G HA3 0.065 4.020 3.960 -0.008 0.000 0.301 255 G C 0.595 175.414 174.900 -0.134 0.000 0.834 255 G CA -0.273 44.887 45.100 0.100 0.000 1.683 255 G HN 0.496 nan 8.290 nan 0.000 0.506 256 S N 1.873 117.486 115.700 -0.145 0.000 2.383 256 S HA -0.129 4.336 4.470 -0.008 0.000 0.227 256 S C 2.077 176.302 174.600 -0.625 0.000 1.026 256 S CA 0.891 58.922 58.200 -0.283 0.000 0.981 256 S CB 0.010 63.072 63.200 -0.229 0.000 0.818 256 S HN 0.706 nan 8.310 nan 0.000 0.472 257 Q N 0.114 119.494 119.800 -0.700 0.000 2.360 257 Q HA 0.277 4.612 4.340 -0.008 0.000 0.202 257 Q C 1.587 177.201 176.000 -0.644 0.000 0.915 257 Q CA -0.002 55.192 55.803 -1.015 0.000 0.943 257 Q CB -0.215 28.130 28.738 -0.655 0.000 1.064 257 Q HN 0.518 nan 8.270 nan 0.000 0.511 258 I N 1.167 121.467 120.570 -0.450 0.000 2.208 258 I HA -0.316 3.849 4.170 -0.008 0.000 0.245 258 I C 2.040 177.963 176.117 -0.322 0.000 1.097 258 I CA 1.615 62.694 61.300 -0.370 0.000 1.363 258 I CB -0.192 37.614 38.000 -0.324 0.000 1.051 258 I HN 0.204 nan 8.210 nan 0.000 0.413 259 D N 0.155 120.400 120.400 -0.259 0.000 2.149 259 D HA -0.236 4.400 4.640 -0.008 0.000 0.198 259 D C 1.901 178.321 176.300 0.199 0.000 0.990 259 D CA 1.498 55.476 54.000 -0.036 0.000 0.839 259 D CB -0.029 40.842 40.800 0.119 0.000 0.948 259 D HN 0.293 nan 8.370 nan 0.000 0.460 260 W N 0.646 121.891 121.300 -0.092 0.000 2.418 260 W HA 0.308 4.963 4.660 -0.008 0.000 0.292 260 W C 2.520 178.905 176.519 -0.224 0.000 1.213 260 W CA 0.733 58.059 57.345 -0.032 0.000 1.283 260 W CB -1.387 28.093 29.460 0.035 0.000 1.119 260 W HN 0.074 nan 8.180 nan 0.000 0.542 261 G N 0.799 109.316 108.800 -0.473 0.000 2.440 261 G HA2 -0.192 3.764 3.960 -0.008 0.000 0.218 261 G HA3 -0.192 3.764 3.960 -0.008 0.000 0.218 261 G C 1.888 176.704 174.900 -0.141 0.000 1.154 261 G CA 1.450 46.296 45.100 -0.423 0.000 0.767 261 G HN 0.363 nan 8.290 nan 0.000 0.552 262 G N -0.109 108.626 108.800 -0.108 0.000 2.433 262 G HA2 -0.231 3.724 3.960 -0.008 0.000 0.216 262 G HA3 -0.231 3.724 3.960 -0.008 0.000 0.216 262 G C 1.638 176.455 174.900 -0.138 0.000 1.186 262 G CA 1.078 46.146 45.100 -0.055 0.000 0.779 262 G HN 0.482 nan 8.290 nan 0.000 0.543 263 H N 0.759 119.850 119.070 0.034 0.000 2.387 263 H HA -0.004 4.548 4.556 -0.008 0.000 0.299 263 H C 2.817 178.104 175.328 -0.069 0.000 1.099 263 H CA 1.273 57.334 56.048 0.022 0.000 1.315 263 H CB -0.269 29.536 29.762 0.072 0.000 1.380 263 H HN 0.399 nan 8.280 nan 0.000 0.513 264 A N 0.552 123.397 122.820 0.041 0.000 2.206 264 A HA -0.059 4.256 4.320 -0.008 0.000 0.211 264 A C 0.515 177.962 177.584 -0.228 0.000 1.158 264 A CA 0.179 52.205 52.037 -0.018 0.000 0.761 264 A CB -0.086 18.980 19.000 0.110 0.000 0.801 264 A HN 0.426 nan 8.150 nan 0.000 0.473 265 N N 0.107 118.456 118.700 -0.584 0.000 2.714 265 N HA -0.159 4.576 4.740 -0.008 0.000 0.252 265 N C -0.660 174.408 175.510 -0.737 0.000 1.014 265 N CA 1.122 53.300 53.050 -1.454 0.000 0.735 265 N CB -1.483 36.503 38.487 -0.835 0.000 0.924 265 N HN 0.628 nan 8.380 nan 0.000 0.540 266 N N -0.188 118.332 118.700 -0.300 0.000 2.626 266 N HA 0.534 5.269 4.740 -0.008 0.000 0.242 266 N C 0.789 176.460 175.510 0.268 0.000 1.005 266 N CA 0.207 53.311 53.050 0.089 0.000 0.905 266 N CB 1.010 39.606 38.487 0.181 0.000 1.128 266 N HN 0.198 nan 8.380 nan 0.000 0.512 267 A N 2.564 125.618 122.820 0.390 0.000 1.902 267 A HA -0.160 4.155 4.320 -0.008 0.000 0.217 267 A C 2.113 179.778 177.584 0.136 0.000 1.181 267 A CA 2.163 54.412 52.037 0.353 0.000 0.623 267 A CB -0.721 18.450 19.000 0.286 0.000 0.818 267 A HN 0.734 nan 8.150 nan 0.000 0.443 268 S N -1.696 114.077 115.700 0.120 0.000 2.383 268 S HA -0.205 4.260 4.470 -0.008 0.000 0.227 268 S C 1.996 176.687 174.600 0.151 0.000 1.026 268 S CA 1.456 59.705 58.200 0.083 0.000 0.981 268 S CB -0.701 62.544 63.200 0.075 0.000 0.818 268 S HN 0.568 nan 8.310 nan 0.000 0.472 269 Y N 2.471 122.790 120.300 0.032 0.000 2.089 269 Y HA 0.022 4.567 4.550 -0.008 0.000 0.282 269 Y C 2.231 178.132 175.900 0.003 0.000 1.139 269 Y CA 1.214 59.333 58.100 0.031 0.000 1.123 269 Y CB -1.168 37.325 38.460 0.055 0.000 0.980 269 Y HN 0.360 nan 8.280 nan 0.000 0.493 270 L N -0.233 120.980 121.223 -0.016 0.000 2.013 270 L HA -0.270 4.065 4.340 -0.008 0.000 0.212 270 L C 2.411 179.184 176.870 -0.162 0.000 1.073 270 L CA 2.049 56.767 54.840 -0.203 0.000 0.753 270 L CB -0.536 41.380 42.059 -0.238 0.000 0.890 270 L HN 0.281 nan 8.230 nan 0.000 0.432 271 I N -0.548 119.958 120.570 -0.106 0.000 2.252 271 I HA -0.274 3.892 4.170 -0.008 0.000 0.245 271 I C 2.706 178.835 176.117 0.020 0.000 1.102 271 I CA 1.355 62.612 61.300 -0.071 0.000 1.385 271 I CB -0.310 37.633 38.000 -0.095 0.000 1.064 271 I HN 0.442 nan 8.210 nan 0.000 0.414 272 S N 0.254 115.989 115.700 0.058 0.000 2.383 272 S HA -0.146 4.319 4.470 -0.008 0.000 0.227 272 S C 1.824 176.474 174.600 0.084 0.000 1.026 272 S CA 0.822 59.074 58.200 0.086 0.000 0.981 272 S CB -0.328 62.937 63.200 0.108 0.000 0.818 272 S HN 0.373 nan 8.310 nan 0.000 0.472 273 E N 1.236 121.477 120.200 0.068 0.000 2.106 273 E HA 0.062 4.407 4.350 -0.008 0.000 0.192 273 E C 1.983 178.608 176.600 0.042 0.000 0.984 273 E CA 0.840 57.262 56.400 0.037 0.000 0.806 273 E CB -0.383 29.278 29.700 -0.065 0.000 0.750 273 E HN 0.647 nan 8.360 nan 0.000 0.458 274 I N 1.130 121.712 120.570 0.019 0.000 2.716 274 I HA -0.163 4.002 4.170 -0.008 0.000 0.259 274 I C 1.479 177.703 176.117 0.178 0.000 1.172 274 I CA 0.475 61.829 61.300 0.091 0.000 1.478 274 I CB 0.109 38.120 38.000 0.018 0.000 1.104 274 I HN -0.056 nan 8.210 nan 0.000 0.439 275 N N 1.167 119.939 118.700 0.121 0.000 2.120 275 N HA -0.253 4.482 4.740 -0.008 0.000 0.188 275 N C 1.476 177.032 175.510 0.076 0.000 1.024 275 N CA 1.834 54.946 53.050 0.104 0.000 0.852 275 N CB -0.453 38.086 38.487 0.087 0.000 1.003 275 N HN 0.451 nan 8.380 nan 0.000 0.424 276 D N -0.255 120.194 120.400 0.083 0.000 2.117 276 D HA -0.146 4.490 4.640 -0.008 0.000 0.197 276 D C 1.838 178.171 176.300 0.054 0.000 0.987 276 D CA 0.652 54.687 54.000 0.058 0.000 0.829 276 D CB -0.269 40.578 40.800 0.078 0.000 0.961 276 D HN 0.176 nan 8.370 nan 0.000 0.460 277 F N 1.009 120.940 119.950 -0.033 0.000 2.126 277 F HA -0.160 4.362 4.527 -0.009 0.000 0.299 277 F C 1.908 177.646 175.800 -0.103 0.000 1.096 277 F CA 2.088 60.054 58.000 -0.056 0.000 1.255 277 F CB -0.592 38.391 39.000 -0.029 0.000 0.997 277 F HN -0.023 nan 8.300 nan 0.000 0.479 278 D N -0.298 120.084 120.400 -0.029 0.000 2.178 278 D HA -0.199 4.436 4.640 -0.008 0.000 0.201 278 D C 1.750 177.885 176.300 -0.275 0.000 0.980 278 D CA 1.563 55.430 54.000 -0.222 0.000 0.842 278 D CB -0.242 40.532 40.800 -0.044 0.000 0.948 278 D HN 0.242 nan 8.370 nan 0.000 0.472 279 D N -0.273 120.018 120.400 -0.181 0.000 2.123 279 D HA -0.138 4.497 4.640 -0.008 0.000 0.196 279 D C 1.997 178.151 176.300 -0.244 0.000 0.992 279 D CA 1.420 55.313 54.000 -0.178 0.000 0.833 279 D CB -0.511 40.223 40.800 -0.111 0.000 0.954 279 D HN 0.329 nan 8.370 nan 0.000 0.455 280 A N 0.490 123.125 122.820 -0.308 0.000 1.930 280 A HA -0.124 4.191 4.320 -0.008 0.000 0.217 280 A C 2.377 179.710 177.584 -0.418 0.000 1.175 280 A CA 0.799 52.620 52.037 -0.360 0.000 0.627 280 A CB -0.662 18.094 19.000 -0.406 0.000 0.815 280 A HN 0.211 nan 8.150 nan 0.000 0.443 281 I N -0.199 120.042 120.570 -0.548 0.000 2.163 281 I HA -0.258 3.907 4.170 -0.008 0.000 0.243 281 I C 2.725 178.636 176.117 -0.343 0.000 1.085 281 I CA 1.289 62.310 61.300 -0.463 0.000 1.347 281 I CB -0.767 36.905 38.000 -0.547 0.000 1.044 281 I HN 0.403 nan 8.210 nan 0.000 0.408 282 G N 0.082 108.688 108.800 -0.323 0.000 2.442 282 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.219 282 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.219 282 G C 1.645 176.411 174.900 -0.223 0.000 1.141 282 G CA 1.492 46.430 45.100 -0.270 0.000 0.763 282 G HN 0.300 nan 8.290 nan 0.000 0.554 283 T N 1.510 115.936 114.554 -0.212 0.000 2.708 283 T HA 0.020 4.365 4.350 -0.008 0.000 0.266 283 T C 2.837 177.456 174.700 -0.135 0.000 1.037 283 T CA 1.579 63.576 62.100 -0.171 0.000 1.146 283 T CB -0.384 68.368 68.868 -0.193 0.000 0.865 283 T HN 0.377 nan 8.240 nan 0.000 0.435 284 A N 1.048 123.773 122.820 -0.159 0.000 1.902 284 A HA 0.043 4.358 4.320 -0.008 0.000 0.217 284 A C 2.304 179.866 177.584 -0.037 0.000 1.181 284 A CA 1.138 53.126 52.037 -0.082 0.000 0.623 284 A CB -0.773 18.163 19.000 -0.107 0.000 0.818 284 A HN 0.469 nan 8.150 nan 0.000 0.443 285 L N -0.984 120.140 121.223 -0.166 0.000 2.109 285 L HA -0.138 4.197 4.340 -0.008 0.000 0.207 285 L C 3.097 179.833 176.870 -0.224 0.000 1.086 285 L CA 0.887 55.561 54.840 -0.278 0.000 0.760 285 L CB -0.577 41.193 42.059 -0.480 0.000 0.910 285 L HN 0.445 nan 8.230 nan 0.000 0.437 286 A N 0.099 122.821 122.820 -0.163 0.000 1.902 286 A HA -0.282 4.033 4.320 -0.008 0.000 0.217 286 A C 2.167 179.720 177.584 -0.052 0.000 1.181 286 A CA 1.647 53.612 52.037 -0.120 0.000 0.623 286 A CB -0.812 18.128 19.000 -0.100 0.000 0.818 286 A HN 0.411 nan 8.150 nan 0.000 0.443 287 F N 0.929 120.809 119.950 -0.118 0.000 2.113 287 F HA -0.018 4.504 4.527 -0.008 0.000 0.297 287 F C 2.489 178.269 175.800 -0.033 0.000 1.103 287 F CA 1.240 59.197 58.000 -0.071 0.000 1.248 287 F CB -0.447 38.519 39.000 -0.057 0.000 0.999 287 F HN 0.239 nan 8.300 nan 0.000 0.475 288 A N 0.372 123.178 122.820 -0.023 0.000 1.902 288 A HA -0.190 4.125 4.320 -0.008 0.000 0.217 288 A C 2.264 179.796 177.584 -0.086 0.000 1.181 288 A CA 1.795 53.800 52.037 -0.054 0.000 0.623 288 A CB -0.686 18.396 19.000 0.136 0.000 0.818 288 A HN 0.459 nan 8.150 nan 0.000 0.443 289 K N -0.408 119.933 120.400 -0.099 0.000 2.097 289 K HA -0.148 4.167 4.320 -0.008 0.000 0.205 289 K C 2.161 178.695 176.600 -0.110 0.000 1.050 289 K CA 1.597 57.849 56.287 -0.058 0.000 0.938 289 K CB -0.104 32.309 32.500 -0.145 0.000 0.718 289 K HN 0.623 nan 8.250 nan 0.000 0.442 290 K N 0.964 121.250 120.400 -0.190 0.000 2.243 290 K HA -0.128 4.187 4.320 -0.008 0.000 0.201 290 K C 1.475 177.914 176.600 -0.268 0.000 1.051 290 K CA 1.648 57.816 56.287 -0.197 0.000 0.970 290 K CB 0.133 32.527 32.500 -0.178 0.000 0.755 290 K HN -0.039 nan 8.250 nan 0.000 0.465 291 D N -0.628 119.503 120.400 -0.448 0.000 2.162 291 D HA -0.011 4.624 4.640 -0.008 0.000 0.205 291 D C 1.207 177.364 176.300 -0.237 0.000 0.964 291 D CA 1.979 55.696 54.000 -0.472 0.000 0.847 291 D CB 0.160 40.410 40.800 -0.917 0.000 0.988 291 D HN 0.409 nan 8.370 nan 0.000 0.480 292 G N -0.108 108.585 108.800 -0.179 0.000 2.184 292 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.264 292 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.264 292 G C 0.716 175.564 174.900 -0.086 0.000 0.975 292 G CA 0.595 45.637 45.100 -0.098 0.000 0.642 292 G HN 0.402 nan 8.290 nan 0.000 0.536 293 N N 0.414 119.058 118.700 -0.093 0.000 2.291 293 N HA 0.205 4.940 4.740 -0.008 0.000 0.244 293 N C -0.335 175.140 175.510 -0.058 0.000 1.216 293 N CA 0.448 53.459 53.050 -0.066 0.000 0.879 293 N CB 1.038 39.496 38.487 -0.049 0.000 1.167 293 N HN 0.316 nan 8.380 nan 0.000 0.515 294 T N 1.237 115.766 114.554 -0.040 0.000 2.812 294 T HA 0.371 4.716 4.350 -0.008 0.000 0.282 294 T C -0.509 174.205 174.700 0.024 0.000 0.990 294 T CA -0.498 61.603 62.100 0.002 0.000 0.960 294 T CB 2.086 71.034 68.868 0.134 0.000 0.948 294 T HN -0.017 nan 8.240 nan 0.000 0.438 295 L N 4.960 126.181 121.223 -0.003 0.000 2.275 295 L HA 0.702 5.037 4.340 -0.008 0.000 0.288 295 L C -0.978 175.909 176.870 0.028 0.000 1.046 295 L CA -0.307 54.535 54.840 0.003 0.000 0.805 295 L CB 0.839 42.875 42.059 -0.038 0.000 1.193 295 L HN 0.426 nan 8.230 nan 0.000 0.426 296 V N 7.027 126.999 119.914 0.097 0.000 2.384 296 V HA 0.480 4.595 4.120 -0.008 0.000 0.287 296 V C 0.037 176.170 176.094 0.064 0.000 1.020 296 V CA -0.350 62.012 62.300 0.103 0.000 0.850 296 V CB 1.383 33.317 31.823 0.185 0.000 0.987 296 V HN 0.642 nan 8.190 nan 0.000 0.436 297 I N 5.117 125.646 120.570 -0.068 0.000 2.406 297 I HA 0.535 4.700 4.170 -0.008 0.000 0.290 297 I C -0.629 175.438 176.117 -0.084 0.000 0.999 297 I CA -0.737 60.452 61.300 -0.184 0.000 1.124 297 I CB 2.099 39.875 38.000 -0.375 0.000 1.289 297 I HN 0.267 nan 8.210 nan 0.000 0.441 298 V N 5.087 124.956 119.914 -0.074 0.000 2.448 298 V HA 0.701 4.816 4.120 -0.008 0.000 0.295 298 V C -0.067 176.113 176.094 0.145 0.000 1.025 298 V CA -0.194 62.144 62.300 0.064 0.000 0.859 298 V CB 1.779 33.617 31.823 0.025 0.000 0.988 298 V HN 0.881 nan 8.190 nan 0.000 0.431 299 T N 2.956 117.593 114.554 0.138 0.000 2.648 299 T HA 0.611 4.956 4.350 -0.008 0.000 0.304 299 T C -1.107 173.654 174.700 0.101 0.000 1.312 299 T CA -0.222 61.942 62.100 0.108 0.000 1.023 299 T CB 2.080 70.927 68.868 -0.036 0.000 1.612 299 T HN 0.620 nan 8.240 nan 0.000 0.487 300 S N 0.705 116.474 115.700 0.114 0.000 2.599 300 S HA 0.399 4.865 4.470 -0.008 0.000 0.287 300 S C 0.254 174.996 174.600 0.236 0.000 1.105 300 S CA -0.609 57.637 58.200 0.077 0.000 0.899 300 S CB 1.733 64.902 63.200 -0.053 0.000 1.100 300 S HN 0.879 nan 8.310 nan 0.000 0.482 301 D N 0.230 120.693 120.400 0.105 0.000 2.234 301 D HA 0.035 4.670 4.640 -0.008 0.000 0.205 301 D C 0.454 176.789 176.300 0.059 0.000 0.962 301 D CA 1.278 55.330 54.000 0.086 0.000 0.855 301 D CB -0.214 40.605 40.800 0.031 0.000 0.951 301 D HN 0.823 nan 8.370 nan 0.000 0.500 302 H N -3.848 115.209 119.070 -0.022 0.000 2.864 302 H HA 0.450 5.001 4.556 -0.008 0.000 0.265 302 H C -1.354 173.917 175.328 -0.094 0.000 1.452 302 H CA -1.085 54.926 56.048 -0.061 0.000 1.153 302 H CB 0.509 30.201 29.762 -0.116 0.000 1.792 302 H HN -0.130 nan 8.280 nan 0.000 0.472 303 E N 0.472 120.744 120.200 0.119 0.000 2.222 303 E HA 0.481 4.826 4.350 -0.008 0.000 0.272 303 E C -0.887 175.806 176.600 0.154 0.000 0.982 303 E CA -0.280 56.157 56.400 0.062 0.000 0.842 303 E CB 2.006 31.749 29.700 0.072 0.000 1.144 303 E HN 0.793 nan 8.360 nan 0.000 0.397 304 T N -0.170 114.423 114.554 0.065 0.000 2.933 304 T HA 0.541 4.887 4.350 -0.008 0.000 0.305 304 T C 0.574 175.342 174.700 0.113 0.000 1.092 304 T CA 0.469 62.611 62.100 0.070 0.000 1.008 304 T CB 1.175 70.009 68.868 -0.057 0.000 1.102 304 T HN 0.611 nan 8.240 nan 0.000 0.469 305 G N 1.865 110.751 108.800 0.144 0.000 2.217 305 G HA2 0.069 4.024 3.960 -0.008 0.000 0.246 305 G HA3 0.069 4.024 3.960 -0.008 0.000 0.246 305 G C 1.352 176.468 174.900 0.361 0.000 0.990 305 G CA 0.765 46.031 45.100 0.277 0.000 0.627 305 G HN 2.474 nan 8.290 nan 0.000 0.522 306 G N -0.444 108.499 108.800 0.239 0.000 2.249 306 G HA2 -0.056 3.900 3.960 -0.008 0.000 0.273 306 G HA3 -0.056 3.900 3.960 -0.008 0.000 0.273 306 G C 0.394 175.358 174.900 0.107 0.000 1.036 306 G CA 0.483 45.676 45.100 0.156 0.000 0.824 306 G HN 1.952 nan 8.290 nan 0.000 0.504 307 F N 1.612 121.538 119.950 -0.041 0.000 2.623 307 F HA 0.402 4.925 4.527 -0.006 0.000 0.386 307 F C 0.654 176.299 175.800 -0.259 0.000 1.068 307 F CA 1.398 59.189 58.000 -0.347 0.000 1.265 307 F CB 0.635 39.502 39.000 -0.222 0.000 1.026 307 F HN 0.114 nan 8.300 nan 0.000 0.568 308 T N 7.829 121.791 114.554 -0.986 0.000 2.971 308 T HA 0.318 4.663 4.350 -0.008 0.000 0.304 308 T C -0.170 174.051 174.700 -0.797 0.000 1.038 308 T CA -0.697 61.003 62.100 -0.667 0.000 1.007 308 T CB 1.173 69.817 68.868 -0.373 0.000 1.055 308 T HN 0.506 nan 8.240 nan 0.000 0.451 309 L N 2.773 123.654 121.223 -0.569 0.000 2.583 309 L HA 0.444 4.779 4.340 -0.008 0.000 0.239 309 L C 1.186 177.847 176.870 -0.348 0.000 1.347 309 L CA -0.494 54.084 54.840 -0.436 0.000 1.246 309 L CB -0.690 41.185 42.059 -0.306 0.000 1.496 309 L HN 0.728 nan 8.230 nan 0.000 0.413 310 A N 1.018 123.640 122.820 -0.331 0.000 2.327 310 A HA 0.640 4.955 4.320 -0.008 0.000 0.255 310 A C 0.699 178.142 177.584 -0.234 0.000 1.099 310 A CA -0.068 51.812 52.037 -0.261 0.000 0.801 310 A CB 0.430 19.306 19.000 -0.207 0.000 1.062 310 A HN 0.539 nan 8.150 nan 0.000 0.496 311 A N 0.497 123.181 122.820 -0.226 0.000 2.462 311 A HA 0.404 4.719 4.320 -0.008 0.000 0.243 311 A C 0.577 178.114 177.584 -0.077 0.000 1.076 311 A CA -0.120 51.820 52.037 -0.162 0.000 0.773 311 A CB -0.082 18.871 19.000 -0.079 0.000 1.010 311 A HN 0.806 nan 8.150 nan 0.000 0.493 312 K N 0.770 121.137 120.400 -0.054 0.000 2.448 312 K HA 0.095 4.410 4.320 -0.008 0.000 0.278 312 K C -0.312 176.241 176.600 -0.079 0.000 1.009 312 K CA 0.163 56.421 56.287 -0.049 0.000 0.995 312 K CB 0.264 32.746 32.500 -0.029 0.000 0.917 312 K HN 0.521 nan 8.250 nan 0.000 0.481 313 K N 3.005 123.350 120.400 -0.092 0.000 2.267 313 K HA 0.167 4.482 4.320 -0.008 0.000 0.282 313 K C -0.680 175.786 176.600 -0.223 0.000 1.078 313 K CA -0.355 55.846 56.287 -0.143 0.000 0.903 313 K CB 0.480 32.931 32.500 -0.081 0.000 1.111 313 K HN 0.462 nan 8.250 nan 0.000 0.475 314 N N 2.231 120.647 118.700 -0.474 0.000 2.476 314 N HA 0.275 5.010 4.740 -0.008 0.000 0.275 314 N C 0.399 175.667 175.510 -0.403 0.000 1.190 314 N CA -0.467 52.250 53.050 -0.556 0.000 0.977 314 N CB 1.041 38.947 38.487 -0.968 0.000 1.200 314 N HN 0.317 nan 8.380 nan 0.000 0.515 315 K N 0.848 121.180 120.400 -0.113 0.000 2.786 315 K HA 0.272 4.587 4.320 -0.008 0.000 0.224 315 K C -0.157 176.568 176.600 0.209 0.000 1.089 315 K CA 0.282 56.598 56.287 0.048 0.000 1.162 315 K CB -0.039 32.483 32.500 0.037 0.000 1.585 315 K HN 0.881 nan 8.250 nan 0.000 0.466 316 R N 0.141 120.747 120.500 0.177 0.000 4.015 316 R HA -0.159 4.176 4.340 -0.008 0.000 0.436 316 R C 0.307 176.659 176.300 0.086 0.000 0.243 316 R CA 0.873 57.058 56.100 0.142 0.000 1.380 316 R CB -1.220 29.174 30.300 0.156 0.000 1.148 316 R HN 0.309 nan 8.270 nan 0.000 0.490 317 E N 0.468 120.702 120.200 0.057 0.000 1.996 317 E HA -0.086 4.259 4.350 -0.008 0.000 0.197 317 E C 0.100 176.724 176.600 0.038 0.000 1.002 317 E CA 1.682 58.106 56.400 0.040 0.000 0.840 317 E CB -0.028 29.688 29.700 0.027 0.000 0.786 317 E HN 0.540 nan 8.360 nan 0.000 0.469 318 D N -1.436 118.983 120.400 0.031 0.000 2.945 318 D HA 0.202 4.837 4.640 -0.008 0.000 0.369 318 D C 0.037 176.352 176.300 0.026 0.000 1.294 318 D CA 0.035 54.052 54.000 0.029 0.000 0.778 318 D CB 1.007 41.820 40.800 0.021 0.000 1.188 318 D HN 0.248 nan 8.370 nan 0.000 0.479 319 G N -0.773 108.049 108.800 0.036 0.000 2.833 319 G HA2 0.080 4.035 3.960 -0.008 0.000 0.210 319 G HA3 0.080 4.035 3.960 -0.008 0.000 0.210 319 G C 1.064 176.008 174.900 0.072 0.000 1.139 319 G CA 0.765 45.889 45.100 0.040 0.000 0.771 319 G HN 0.267 nan 8.290 nan 0.000 0.535 320 S N -0.772 114.977 115.700 0.082 0.000 2.557 320 S HA -0.299 4.166 4.470 -0.008 0.000 0.240 320 S C 0.452 175.117 174.600 0.109 0.000 1.210 320 S CA 2.041 60.290 58.200 0.081 0.000 2.526 320 S CB -1.195 62.037 63.200 0.053 0.000 1.373 320 S HN 0.672 nan 8.310 nan 0.000 0.497 321 E N 0.407 120.674 120.200 0.112 0.000 2.218 321 E HA 0.611 4.956 4.350 -0.008 0.000 0.263 321 E C -0.985 175.706 176.600 0.152 0.000 0.879 321 E CA -0.715 55.737 56.400 0.086 0.000 0.762 321 E CB 1.251 30.973 29.700 0.036 0.000 1.166 321 E HN 0.535 nan 8.360 nan 0.000 0.415 322 Y N 0.446 120.756 120.300 0.016 0.000 2.581 322 Y HA 0.685 5.230 4.550 -0.007 0.000 0.345 322 Y C -0.919 174.999 175.900 0.029 0.000 1.036 322 Y CA -1.229 56.879 58.100 0.014 0.000 1.042 322 Y CB 1.349 39.809 38.460 0.001 0.000 1.289 322 Y HN 0.177 nan 8.280 nan 0.000 0.471 323 S N 1.832 117.602 115.700 0.116 0.000 2.537 323 S HA 0.221 4.686 4.470 -0.008 0.000 0.275 323 S C -1.206 173.477 174.600 0.139 0.000 1.272 323 S CA -0.469 57.782 58.200 0.084 0.000 1.050 323 S CB 0.590 63.917 63.200 0.212 0.000 0.961 323 S HN 0.649 nan 8.310 nan 0.000 0.496 324 D N 1.445 121.897 120.400 0.086 0.000 2.461 324 D HA 0.239 4.874 4.640 -0.008 0.000 0.240 324 D C -0.232 176.210 176.300 0.236 0.000 1.094 324 D CA -0.593 53.492 54.000 0.142 0.000 0.868 324 D CB 0.231 41.044 40.800 0.022 0.000 1.062 324 D HN 0.407 nan 8.370 nan 0.000 0.530 325 Y N 1.560 121.866 120.300 0.010 0.000 2.639 325 Y HA -0.103 4.446 4.550 -0.001 0.000 0.297 325 Y C 2.481 178.372 175.900 -0.015 0.000 1.151 325 Y CA 1.111 59.204 58.100 -0.011 0.000 1.335 325 Y CB -0.769 37.690 38.460 -0.001 0.000 0.994 325 Y HN 0.460 nan 8.280 nan 0.000 0.548 326 T N -2.842 111.797 114.554 0.141 0.000 2.821 326 T HA -0.077 4.268 4.350 -0.008 0.000 0.267 326 T C 0.661 175.376 174.700 0.025 0.000 1.046 326 T CA 0.922 63.067 62.100 0.075 0.000 1.139 326 T CB 0.092 69.001 68.868 0.067 0.000 0.871 326 T HN 0.252 nan 8.240 nan 0.000 0.454 327 E N -0.298 119.907 120.200 0.008 0.000 2.378 327 E HA 0.668 5.013 4.350 -0.008 0.000 0.265 327 E C -1.127 175.433 176.600 -0.067 0.000 0.932 327 E CA -1.002 55.381 56.400 -0.028 0.000 0.795 327 E CB 2.278 31.979 29.700 0.002 0.000 1.296 327 E HN 0.212 nan 8.360 nan 0.000 0.438 328 I N 0.696 121.225 120.570 -0.069 0.000 2.377 328 I HA 0.403 4.569 4.170 -0.008 0.000 0.293 328 I C 0.109 176.249 176.117 0.038 0.000 0.987 328 I CA -0.397 60.861 61.300 -0.069 0.000 1.185 328 I CB 1.735 39.675 38.000 -0.100 0.000 1.341 328 I HN 0.483 nan 8.210 nan 0.000 0.455 329 G N 6.414 115.191 108.800 -0.037 0.000 2.938 329 G HA2 0.538 4.494 3.960 -0.008 0.000 0.308 329 G HA3 0.538 4.494 3.960 -0.008 0.000 0.308 329 G C -2.865 171.963 174.900 -0.120 0.000 1.422 329 G CA -1.261 43.821 45.100 -0.031 0.000 1.071 329 G HN 0.254 nan 8.290 nan 0.000 0.530 330 P HA 0.165 nan 4.420 nan 0.000 0.264 330 P C 0.448 177.537 177.300 -0.352 0.000 1.183 330 P CA 0.334 63.195 63.100 -0.398 0.000 0.763 330 P CB 0.983 32.492 31.700 -0.319 0.000 0.807 331 T N -0.224 114.020 114.554 -0.516 0.000 2.887 331 T HA 0.794 5.139 4.350 -0.008 0.000 0.292 331 T C -0.894 173.491 174.700 -0.525 0.000 1.087 331 T CA -0.670 61.243 62.100 -0.312 0.000 1.009 331 T CB 1.034 69.809 68.868 -0.155 0.000 1.203 331 T HN 0.075 nan 8.240 nan 0.000 0.518 332 F N -0.143 119.803 119.950 -0.007 0.000 2.620 332 F HA 0.619 5.142 4.527 -0.007 0.000 0.320 332 F C 1.191 177.004 175.800 0.021 0.000 1.069 332 F CA -0.834 57.186 58.000 0.033 0.000 0.953 332 F CB 2.664 41.711 39.000 0.079 0.000 1.322 332 F HN 0.796 nan 8.300 nan 0.000 0.479 333 S N -1.762 114.075 115.700 0.228 0.000 2.687 333 S HA 0.271 4.736 4.470 -0.008 0.000 0.247 333 S C 0.051 174.723 174.600 0.120 0.000 1.050 333 S CA 0.087 58.366 58.200 0.132 0.000 1.063 333 S CB 0.555 63.801 63.200 0.076 0.000 1.039 333 S HN 0.726 nan 8.310 nan 0.000 0.580 334 T N -0.527 114.117 114.554 0.149 0.000 2.868 334 T HA 0.595 4.940 4.350 -0.008 0.000 0.306 334 T C 0.493 175.253 174.700 0.101 0.000 1.224 334 T CA 0.127 62.291 62.100 0.108 0.000 1.012 334 T CB 1.327 70.253 68.868 0.097 0.000 1.221 334 T HN 0.167 nan 8.240 nan 0.000 0.499 335 G N 0.504 109.352 108.800 0.081 0.000 3.042 335 G HA2 0.515 4.470 3.960 -0.008 0.000 0.212 335 G HA3 0.515 4.470 3.960 -0.008 0.000 0.212 335 G C 0.596 175.617 174.900 0.201 0.000 1.166 335 G CA 0.305 45.464 45.100 0.098 0.000 0.767 335 G HN 0.973 nan 8.290 nan 0.000 0.546 336 G N -1.268 107.620 108.800 0.147 0.000 3.175 336 G HA2 0.543 4.498 3.960 -0.008 0.000 0.255 336 G HA3 0.543 4.498 3.960 -0.008 0.000 0.255 336 G C -0.835 174.168 174.900 0.172 0.000 1.352 336 G CA -0.940 44.262 45.100 0.169 0.000 1.037 336 G HN 0.348 nan 8.290 nan 0.000 0.556 337 H N -0.992 118.098 119.070 0.033 0.000 2.660 337 H HA 0.465 5.016 4.556 -0.008 0.000 0.374 337 H C 0.458 175.798 175.328 0.019 0.000 1.291 337 H CA 0.208 56.247 56.048 -0.015 0.000 1.437 337 H CB 1.161 30.800 29.762 -0.205 0.000 1.509 337 H HN 0.560 nan 8.280 nan 0.000 0.614 338 S N -0.461 115.349 115.700 0.184 0.000 2.627 338 S HA 0.564 5.029 4.470 -0.008 0.000 0.283 338 S C -0.037 174.623 174.600 0.100 0.000 1.127 338 S CA -0.592 57.678 58.200 0.116 0.000 0.863 338 S CB 1.907 65.166 63.200 0.098 0.000 1.121 338 S HN 0.751 nan 8.310 nan 0.000 0.479 339 A N 1.065 123.927 122.820 0.071 0.000 2.462 339 A HA 0.461 4.776 4.320 -0.008 0.000 0.261 339 A C 0.924 178.537 177.584 0.047 0.000 1.323 339 A CA -0.017 52.055 52.037 0.058 0.000 0.913 339 A CB -1.066 17.960 19.000 0.043 0.000 1.028 339 A HN 0.943 nan 8.150 nan 0.000 0.511 340 T N 0.387 114.970 114.554 0.049 0.000 2.903 340 T HA 0.341 4.686 4.350 -0.008 0.000 0.314 340 T C 0.407 175.122 174.700 0.024 0.000 1.078 340 T CA -0.154 61.965 62.100 0.031 0.000 1.114 340 T CB -0.155 68.730 68.868 0.029 0.000 0.987 340 T HN 0.318 nan 8.240 nan 0.000 0.548 341 L N 3.751 124.976 121.223 0.004 0.000 2.483 341 L HA 0.279 4.614 4.340 -0.008 0.000 0.275 341 L C 0.370 177.229 176.870 -0.018 0.000 1.220 341 L CA -0.458 54.373 54.840 -0.015 0.000 0.833 341 L CB 0.186 42.221 42.059 -0.041 0.000 1.102 341 L HN 0.517 nan 8.230 nan 0.000 0.490 342 I N 2.236 122.789 120.570 -0.028 0.000 2.465 342 I HA 0.355 4.520 4.170 -0.008 0.000 0.291 342 I C -2.252 173.814 176.117 -0.084 0.000 1.014 342 I CA -2.469 58.819 61.300 -0.022 0.000 1.093 342 I CB 1.660 39.681 38.000 0.035 0.000 1.267 342 I HN 0.223 nan 8.210 nan 0.000 0.431 343 P HA 0.126 nan 4.420 nan 0.000 0.268 343 P C -0.583 176.526 177.300 -0.319 0.000 1.205 343 P CA -0.037 62.890 63.100 -0.290 0.000 0.771 343 P CB 0.706 32.223 31.700 -0.304 0.000 0.858 344 V N 4.519 124.167 119.914 -0.444 0.000 2.495 344 V HA 0.461 4.576 4.120 -0.008 0.000 0.298 344 V C -0.375 175.394 176.094 -0.542 0.000 1.031 344 V CA -0.306 61.815 62.300 -0.299 0.000 0.871 344 V CB 0.899 32.694 31.823 -0.045 0.000 0.988 344 V HN 0.343 nan 8.190 nan 0.000 0.432 345 F N 2.682 122.476 119.950 -0.259 0.000 2.495 345 F HA 0.851 5.372 4.527 -0.009 0.000 0.327 345 F C 0.329 175.807 175.800 -0.536 0.000 1.103 345 F CA -0.608 57.055 58.000 -0.561 0.000 0.949 345 F CB 2.100 40.320 39.000 -1.301 0.000 1.142 345 F HN 0.564 nan 8.300 nan 0.000 0.457 346 A N 3.060 125.867 122.820 -0.022 0.000 2.422 346 A HA 0.739 5.054 4.320 -0.008 0.000 0.302 346 A C -2.326 175.539 177.584 0.468 0.000 1.041 346 A CA -0.670 51.438 52.037 0.119 0.000 0.708 346 A CB 1.253 20.219 19.000 -0.057 0.000 1.257 346 A HN 0.776 nan 8.150 nan 0.000 0.414 347 Y N 1.330 121.823 120.300 0.322 0.000 2.492 347 Y HA 0.618 5.163 4.550 -0.008 0.000 0.346 347 Y C 0.311 176.254 175.900 0.072 0.000 0.997 347 Y CA 0.656 58.874 58.100 0.197 0.000 1.025 347 Y CB 1.934 40.438 38.460 0.072 0.000 1.263 347 Y HN 2.122 nan 8.280 nan 0.000 0.454 348 G N 4.074 112.442 108.800 -0.721 0.000 2.498 348 G HA2 -0.094 3.861 3.960 -0.008 0.000 0.651 348 G HA3 -0.094 3.861 3.960 -0.008 0.000 0.651 348 G C -3.209 171.551 174.900 -0.233 0.000 1.284 348 G CA -1.152 43.689 45.100 -0.432 0.000 0.950 348 G HN 0.534 nan 8.290 nan 0.000 0.511 349 P HA 0.351 nan 4.420 nan 0.000 0.261 349 P C 1.075 178.343 177.300 -0.054 0.000 1.183 349 P CA 2.284 65.325 63.100 -0.099 0.000 0.761 349 P CB 0.555 32.205 31.700 -0.082 0.000 0.785 350 G N 2.859 111.640 108.800 -0.031 0.000 2.176 350 G HA2 -0.319 3.636 3.960 -0.008 0.000 0.253 350 G HA3 -0.319 3.636 3.960 -0.008 0.000 0.253 350 G C 1.273 176.253 174.900 0.133 0.000 0.979 350 G CA 0.525 45.640 45.100 0.024 0.000 0.641 350 G HN 0.574 nan 8.290 nan 0.000 0.530 351 S N 0.126 115.884 115.700 0.097 0.000 2.442 351 S HA -0.045 4.420 4.470 -0.008 0.000 0.236 351 S C 1.701 176.445 174.600 0.239 0.000 1.007 351 S CA 1.840 60.151 58.200 0.184 0.000 0.965 351 S CB -0.140 63.104 63.200 0.073 0.000 0.773 351 S HN 0.507 nan 8.310 nan 0.000 0.504 352 E N 1.468 121.739 120.200 0.119 0.000 2.204 352 E HA -0.080 4.265 4.350 -0.008 0.000 0.195 352 E C 1.869 178.502 176.600 0.055 0.000 0.990 352 E CA 1.106 57.554 56.400 0.081 0.000 0.821 352 E CB -0.351 29.364 29.700 0.026 0.000 0.750 352 E HN 0.688 nan 8.360 nan 0.000 0.477 353 E N -0.411 119.797 120.200 0.013 0.000 2.333 353 E HA -0.130 4.215 4.350 -0.008 0.000 0.198 353 E C 0.463 176.848 176.600 -0.360 0.000 1.007 353 E CA 0.784 57.053 56.400 -0.218 0.000 0.845 353 E CB -0.141 29.329 29.700 -0.384 0.000 0.766 353 E HN 0.298 nan 8.360 nan 0.000 0.507 354 F N 0.269 120.201 119.950 -0.029 0.000 2.693 354 F HA 0.238 4.760 4.527 -0.008 0.000 0.303 354 F C 1.089 177.001 175.800 0.187 0.000 1.097 354 F CA -0.354 57.668 58.000 0.037 0.000 1.330 354 F CB -0.210 38.834 39.000 0.073 0.000 1.067 354 F HN 0.010 nan 8.300 nan 0.000 0.565 355 I N -2.050 118.657 120.570 0.228 0.000 3.432 355 I HA 0.783 4.948 4.170 -0.008 0.000 0.291 355 I C 1.149 177.409 176.117 0.239 0.000 1.127 355 I CA -0.279 61.139 61.300 0.196 0.000 0.962 355 I CB -0.144 37.924 38.000 0.112 0.000 1.550 355 I HN 0.230 nan 8.210 nan 0.000 0.736 356 G N 1.536 110.425 108.800 0.147 0.000 2.697 356 G HA2 -0.188 3.768 3.960 -0.008 0.000 0.240 356 G HA3 -0.188 3.768 3.960 -0.008 0.000 0.240 356 G C -0.770 174.214 174.900 0.140 0.000 1.346 356 G CA -0.032 45.151 45.100 0.138 0.000 0.887 356 G HN 0.861 nan 8.290 nan 0.000 0.569 357 I N 1.065 121.712 120.570 0.128 0.000 2.436 357 I HA 0.674 4.839 4.170 -0.008 0.000 0.289 357 I C -0.027 176.154 176.117 0.107 0.000 1.010 357 I CA -0.785 60.508 61.300 -0.013 0.000 1.098 357 I CB 1.746 39.732 38.000 -0.024 0.000 1.266 357 I HN 0.789 nan 8.210 nan 0.000 0.434 358 Y N 2.900 123.219 120.300 0.033 0.000 2.725 358 Y HA 0.535 5.080 4.550 -0.008 0.000 0.333 358 Y C -0.791 175.152 175.900 0.071 0.000 1.242 358 Y CA -1.433 56.693 58.100 0.043 0.000 1.059 358 Y CB 0.546 39.028 38.460 0.037 0.000 1.306 358 Y HN 0.293 nan 8.280 nan 0.000 0.454 359 E N 1.695 122.058 120.200 0.270 0.000 2.383 359 E HA 0.028 4.373 4.350 -0.008 0.000 0.264 359 E C 0.501 177.281 176.600 0.300 0.000 1.050 359 E CA 0.154 56.674 56.400 0.199 0.000 0.896 359 E CB 0.780 30.577 29.700 0.161 0.000 0.982 359 E HN 0.839 nan 8.360 nan 0.000 0.424 360 N N 2.914 121.757 118.700 0.238 0.000 2.137 360 N HA -0.267 4.468 4.740 -0.008 0.000 0.190 360 N C 0.843 176.621 175.510 0.447 0.000 1.017 360 N CA 1.578 54.850 53.050 0.370 0.000 0.859 360 N CB -0.574 38.053 38.487 0.233 0.000 1.002 360 N HN 0.514 nan 8.380 nan 0.000 0.428 361 N N 0.394 119.273 118.700 0.299 0.000 2.512 361 N HA -0.127 4.608 4.740 -0.008 0.000 0.183 361 N C 0.630 176.396 175.510 0.426 0.000 1.073 361 N CA 0.655 53.886 53.050 0.301 0.000 0.911 361 N CB -0.120 38.473 38.487 0.178 0.000 0.964 361 N HN 0.280 nan 8.380 nan 0.000 0.447 362 E N 0.757 121.210 120.200 0.422 0.000 2.347 362 E HA 0.021 4.366 4.350 -0.008 0.000 0.196 362 E C 1.912 178.683 176.600 0.285 0.000 1.008 362 E CA -0.075 56.535 56.400 0.351 0.000 0.852 362 E CB 0.026 29.842 29.700 0.193 0.000 0.783 362 E HN 0.383 nan 8.360 nan 0.000 0.505 363 I N 0.799 121.628 120.570 0.433 0.000 2.118 363 I HA -0.293 3.872 4.170 -0.008 0.000 0.241 363 I C 2.330 178.665 176.117 0.363 0.000 1.070 363 I CA 1.212 62.772 61.300 0.433 0.000 1.327 363 I CB -1.127 37.125 38.000 0.420 0.000 1.034 363 I HN 0.087 nan 8.210 nan 0.000 0.405 364 F N 1.952 122.023 119.950 0.201 0.000 2.065 364 F HA -0.289 4.233 4.527 -0.008 0.000 0.298 364 F C 2.874 178.640 175.800 -0.056 0.000 1.112 364 F CA 1.974 59.999 58.000 0.042 0.000 1.212 364 F CB -0.530 38.403 39.000 -0.111 0.000 0.975 364 F HN 0.178 nan 8.300 nan 0.000 0.476 365 H N 0.296 119.533 119.070 0.279 0.000 2.423 365 H HA -0.070 4.481 4.556 -0.008 0.000 0.297 365 H C 2.070 177.322 175.328 -0.126 0.000 1.075 365 H CA 1.559 57.658 56.048 0.085 0.000 1.342 365 H CB -0.220 29.633 29.762 0.151 0.000 1.395 365 H HN 0.400 nan 8.280 nan 0.000 0.530 366 K N 0.351 120.702 120.400 -0.083 0.000 2.062 366 K HA -0.016 4.299 4.320 -0.008 0.000 0.205 366 K C 2.297 178.775 176.600 -0.204 0.000 1.051 366 K CA 0.620 56.705 56.287 -0.337 0.000 0.941 366 K CB 0.152 32.133 32.500 -0.866 0.000 0.719 366 K HN 0.117 nan 8.250 nan 0.000 0.440 367 I N 0.952 121.517 120.570 -0.007 0.000 2.163 367 I HA -0.293 3.872 4.170 -0.008 0.000 0.243 367 I C 2.247 178.198 176.117 -0.276 0.000 1.085 367 I CA 0.783 62.079 61.300 -0.006 0.000 1.347 367 I CB -0.175 37.847 38.000 0.038 0.000 1.044 367 I HN 0.111 nan 8.210 nan 0.000 0.408 368 L N 1.168 122.181 121.223 -0.349 0.000 2.042 368 L HA -0.253 4.082 4.340 -0.008 0.000 0.210 368 L C 2.461 179.188 176.870 -0.239 0.000 1.076 368 L CA 1.919 56.560 54.840 -0.331 0.000 0.749 368 L CB -0.820 41.011 42.059 -0.379 0.000 0.893 368 L HN 0.152 nan 8.230 nan 0.000 0.432 369 K N -0.858 119.428 120.400 -0.188 0.000 2.002 369 K HA -0.166 4.149 4.320 -0.008 0.000 0.209 369 K C 1.953 178.446 176.600 -0.178 0.000 1.048 369 K CA 2.255 58.450 56.287 -0.153 0.000 0.930 369 K CB -0.231 32.179 32.500 -0.150 0.000 0.714 369 K HN 0.377 nan 8.250 nan 0.000 0.438 370 V N -0.646 119.150 119.914 -0.198 0.000 2.548 370 V HA -0.128 3.987 4.120 -0.008 0.000 0.249 370 V C 2.199 178.143 176.094 -0.250 0.000 1.055 370 V CA 1.967 64.165 62.300 -0.171 0.000 1.065 370 V CB -1.120 30.655 31.823 -0.080 0.000 0.681 370 V HN 0.528 nan 8.190 nan 0.000 0.462 371 T N -2.617 111.673 114.554 -0.441 0.000 2.985 371 T HA -0.000 4.345 4.350 -0.008 0.000 0.266 371 T C 1.196 175.599 174.700 -0.496 0.000 1.076 371 T CA 0.874 62.545 62.100 -0.715 0.000 1.135 371 T CB -0.523 67.282 68.868 -1.771 0.000 0.890 371 T HN 0.619 nan 8.240 nan 0.000 0.480 372 K N -0.206 120.009 120.400 -0.309 0.000 3.160 372 K HA -0.114 4.201 4.320 -0.008 0.000 0.280 372 K C -0.648 175.980 176.600 0.047 0.000 1.154 372 K CA 0.434 56.659 56.287 -0.104 0.000 0.822 372 K CB -1.811 30.655 32.500 -0.056 0.000 1.239 372 K HN 0.458 nan 8.250 nan 0.000 0.489 373 W N 1.861 123.143 121.300 -0.030 0.000 2.158 373 W HA 0.108 4.763 4.660 -0.008 0.000 0.339 373 W C 0.864 177.372 176.519 -0.018 0.000 1.294 373 W CA -0.654 56.676 57.345 -0.025 0.000 1.231 373 W CB -0.298 29.138 29.460 -0.039 0.000 1.143 373 W HN 0.065 nan 8.180 nan 0.000 0.571 374 N N 2.468 121.304 118.700 0.226 0.000 2.468 374 N HA 0.012 4.747 4.740 -0.008 0.000 0.265 374 N C 0.551 176.137 175.510 0.126 0.000 1.199 374 N CA -0.156 52.972 53.050 0.130 0.000 0.928 374 N CB 0.601 39.138 38.487 0.083 0.000 1.059 374 N HN 0.322 nan 8.380 nan 0.000 0.467 375 Q N 0.000 119.867 119.800 0.112 0.000 2.315 375 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 375 Q CA 0.000 55.877 55.803 0.124 0.000 1.022 375 Q CB 0.000 28.816 28.738 0.129 0.000 1.108 375 Q HN 0.000 nan 8.270 nan 0.000 0.481