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 1u18_1_B DATA FIRST_RESID 2 DATA SEQUENCE KcTKNALAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYCY DPKTQDTFYD VSELQEESPG KYTANFKKVE KNGNVKVDVT DATA SEQUENCE SGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDTNAGDKVK DATA SEQUENCE GAVTAASLKF SDFISTKDNK cEYDNVSLKS LLTK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.636 176.600 0.059 0.000 0.988 2 K CA 0.000 56.317 56.287 0.051 0.000 0.838 2 K CB 0.000 32.525 32.500 0.042 0.000 1.064 3 c N 1.244 119.892 118.600 0.081 0.000 2.480 3 c HA 0.731 5.302 4.570 0.001 0.000 0.358 3 c C 0.519 174.655 174.090 0.077 0.000 1.309 3 c CA -0.429 55.958 56.329 0.096 0.000 2.465 3 c CB 1.241 43.830 42.510 0.132 0.000 2.379 3 c HN 0.764 nan 8.230 nan 0.000 0.642 4 T N 0.021 114.616 114.554 0.068 0.000 2.823 4 T HA 0.364 4.715 4.350 0.001 0.000 0.279 4 T C 0.063 174.731 174.700 -0.053 0.000 0.998 4 T CA -0.339 61.764 62.100 0.005 0.000 0.994 4 T CB 0.767 69.632 68.868 -0.006 0.000 0.960 4 T HN 0.671 nan 8.240 nan 0.000 0.448 5 K N 3.030 123.406 120.400 -0.040 0.000 2.440 5 K HA 0.374 4.695 4.320 0.001 0.000 0.206 5 K C 0.979 177.533 176.600 -0.075 0.000 1.025 5 K CA 0.113 56.369 56.287 -0.051 0.000 1.135 5 K CB -0.212 32.283 32.500 -0.010 0.000 0.856 5 K HN 0.630 nan 8.250 nan 0.000 0.502 6 N N 0.179 118.828 118.700 -0.085 0.000 2.370 6 N HA 0.087 4.828 4.740 0.001 0.000 0.198 6 N C -0.458 175.010 175.510 -0.070 0.000 1.156 6 N CA -0.159 52.855 53.050 -0.059 0.000 0.839 6 N CB 0.449 38.919 38.487 -0.028 0.000 0.989 6 N HN 0.129 nan 8.380 nan 0.000 0.468 7 A N 1.015 123.749 122.820 -0.143 0.000 2.492 7 A HA 0.192 4.512 4.320 0.001 0.000 0.254 7 A C -0.013 177.550 177.584 -0.035 0.000 1.091 7 A CA 0.037 52.017 52.037 -0.095 0.000 0.768 7 A CB 0.120 19.004 19.000 -0.193 0.000 1.028 7 A HN 0.255 nan 8.150 nan 0.000 0.498 8 L N 2.525 123.750 121.223 0.003 0.000 2.289 8 L HA 0.502 4.842 4.340 0.001 0.000 0.285 8 L C 0.889 177.759 176.870 0.000 0.000 1.049 8 L CA -0.498 54.341 54.840 -0.001 0.000 0.804 8 L CB 1.478 43.546 42.059 0.015 0.000 1.195 8 L HN 0.839 nan 8.230 nan 0.000 0.428 9 A N 3.444 126.240 122.820 -0.040 0.000 2.407 9 A HA 0.130 4.450 4.320 0.001 0.000 0.248 9 A C 0.093 177.669 177.584 -0.012 0.000 1.082 9 A CA -0.197 51.791 52.037 -0.082 0.000 0.785 9 A CB 0.345 19.254 19.000 -0.153 0.000 1.020 9 A HN 0.784 nan 8.150 nan 0.000 0.489 10 Q N 1.331 121.133 119.800 0.004 0.000 2.274 10 Q HA 0.084 4.424 4.340 0.001 0.000 0.280 10 Q C -0.400 175.678 176.000 0.130 0.000 1.047 10 Q CA 0.217 56.082 55.803 0.104 0.000 0.907 10 Q CB 0.199 29.025 28.738 0.147 0.000 1.171 10 Q HN 0.716 nan 8.270 nan 0.000 0.381 11 T N 3.488 118.109 114.554 0.110 0.000 2.902 11 T HA 0.219 4.570 4.350 0.001 0.000 0.301 11 T C 0.844 175.613 174.700 0.115 0.000 1.012 11 T CA 0.778 62.937 62.100 0.099 0.000 1.151 11 T CB 0.388 69.303 68.868 0.079 0.000 0.946 11 T HN 0.946 nan 8.240 nan 0.000 0.542 12 G N 2.885 111.753 108.800 0.112 0.000 2.221 12 G HA2 -0.260 3.701 3.960 0.001 0.000 0.265 12 G HA3 -0.260 3.701 3.960 0.001 0.000 0.265 12 G C 0.035 175.011 174.900 0.126 0.000 1.041 12 G CA -0.310 44.849 45.100 0.099 0.000 0.807 12 G HN 0.791 nan 8.290 nan 0.000 0.502 13 F N 1.275 121.244 119.950 0.031 0.000 2.612 13 F HA 0.326 4.853 4.527 0.000 0.000 0.389 13 F C 0.517 176.360 175.800 0.072 0.000 1.055 13 F CA -0.719 57.305 58.000 0.040 0.000 1.232 13 F CB 0.568 39.599 39.000 0.053 0.000 1.044 13 F HN 0.149 nan 8.300 nan 0.000 0.560 14 N N 6.388 124.701 118.700 -0.644 0.000 2.589 14 N HA 0.043 4.784 4.740 0.001 0.000 0.232 14 N C 0.961 175.985 175.510 -0.811 0.000 1.015 14 N CA -0.184 52.554 53.050 -0.520 0.000 0.931 14 N CB 0.724 39.077 38.487 -0.224 0.000 1.150 14 N HN 0.895 nan 8.380 nan 0.000 0.512 15 K N 2.777 122.781 120.400 -0.660 0.000 2.152 15 K HA -0.148 4.172 4.320 0.001 0.000 0.206 15 K C 0.205 176.896 176.600 0.152 0.000 1.048 15 K CA 1.480 57.695 56.287 -0.119 0.000 0.933 15 K CB 0.228 32.862 32.500 0.223 0.000 0.721 15 K HN 0.420 nan 8.250 nan 0.000 0.447 16 D N 0.642 121.066 120.400 0.040 0.000 2.183 16 D HA -0.101 4.539 4.640 0.001 0.000 0.203 16 D C 1.646 177.988 176.300 0.071 0.000 0.969 16 D CA 1.010 55.059 54.000 0.082 0.000 0.842 16 D CB 0.095 40.912 40.800 0.029 0.000 0.957 16 D HN 0.329 nan 8.370 nan 0.000 0.484 17 K N -0.305 120.111 120.400 0.026 0.000 2.103 17 K HA -0.114 4.206 4.320 0.001 0.000 0.204 17 K C 2.075 178.734 176.600 0.098 0.000 1.052 17 K CA 0.511 56.818 56.287 0.034 0.000 0.945 17 K CB -0.037 32.476 32.500 0.022 0.000 0.722 17 K HN 0.127 nan 8.250 nan 0.000 0.443 18 Y N 0.097 120.421 120.300 0.039 0.000 2.206 18 Y HA -0.073 4.478 4.550 0.001 0.000 0.292 18 Y C 0.596 176.477 175.900 -0.032 0.000 1.123 18 Y CA 1.178 59.343 58.100 0.109 0.000 1.142 18 Y CB 0.230 38.719 38.460 0.050 0.000 1.006 18 Y HN -0.153 nan 8.280 nan 0.000 0.518 19 F N 2.091 122.258 119.950 0.362 0.000 2.752 19 F HA 0.157 4.685 4.527 0.001 0.000 0.332 19 F C 0.677 176.520 175.800 0.072 0.000 1.188 19 F CA -0.430 57.703 58.000 0.220 0.000 1.296 19 F CB -0.642 38.499 39.000 0.234 0.000 1.526 19 F HN 0.236 nan 8.300 nan 0.000 0.576 20 N N -0.383 118.362 118.700 0.074 0.000 2.230 20 N HA 0.183 4.924 4.740 0.001 0.000 0.202 20 N C 1.503 176.994 175.510 -0.032 0.000 1.119 20 N CA 0.494 53.548 53.050 0.007 0.000 0.851 20 N CB 0.391 38.838 38.487 -0.068 0.000 0.990 20 N HN 0.430 nan 8.380 nan 0.000 0.497 21 G N -0.460 108.329 108.800 -0.018 0.000 2.225 21 G HA2 -0.272 3.688 3.960 0.001 0.000 0.254 21 G HA3 -0.272 3.688 3.960 0.001 0.000 0.254 21 G C -0.351 174.479 174.900 -0.116 0.000 0.988 21 G CA 0.397 45.476 45.100 -0.037 0.000 0.625 21 G HN 0.465 nan 8.290 nan 0.000 0.527 22 D N -0.125 120.146 120.400 -0.215 0.000 2.411 22 D HA 0.503 5.143 4.640 0.001 0.000 0.251 22 D C 0.878 176.940 176.300 -0.396 0.000 1.201 22 D CA -0.252 53.569 54.000 -0.299 0.000 0.996 22 D CB 1.301 41.884 40.800 -0.363 0.000 1.101 22 D HN 0.142 nan 8.370 nan 0.000 0.504 23 V N 0.893 120.559 119.914 -0.413 0.000 2.583 23 V HA 0.132 4.252 4.120 0.001 0.000 0.287 23 V C -0.353 175.400 176.094 -0.568 0.000 1.051 23 V CA -0.290 61.731 62.300 -0.465 0.000 1.010 23 V CB 0.520 32.017 31.823 -0.543 0.000 0.988 23 V HN 0.386 nan 8.190 nan 0.000 0.478 24 W N 3.614 124.675 121.300 -0.398 0.000 2.478 24 W HA 0.590 5.250 4.660 0.001 0.000 0.318 24 W C -0.706 175.605 176.519 -0.346 0.000 1.062 24 W CA -0.611 56.551 57.345 -0.305 0.000 1.210 24 W CB 1.218 30.520 29.460 -0.264 0.000 1.325 24 W HN 0.479 nan 8.180 nan 0.000 0.496 25 Y N 1.835 122.224 120.300 0.147 0.000 2.334 25 Y HA 0.416 4.966 4.550 0.001 0.000 0.328 25 Y C 0.352 176.317 175.900 0.110 0.000 1.130 25 Y CA -1.210 56.903 58.100 0.021 0.000 1.163 25 Y CB 0.640 38.996 38.460 -0.173 0.000 1.207 25 Y HN -0.033 nan 8.280 nan 0.000 0.471 26 V N 3.081 123.156 119.914 0.268 0.000 2.405 26 V HA 0.027 4.148 4.120 0.001 0.000 0.264 26 V C 0.887 177.151 176.094 0.283 0.000 1.048 26 V CA 0.414 62.858 62.300 0.240 0.000 0.966 26 V CB 0.446 32.380 31.823 0.186 0.000 1.015 26 V HN 1.091 nan 8.190 nan 0.000 0.477 27 T N 0.033 114.744 114.554 0.261 0.000 3.044 27 T HA 0.164 4.515 4.350 0.001 0.000 0.255 27 T C 0.355 175.208 174.700 0.255 0.000 1.073 27 T CA 0.214 62.455 62.100 0.235 0.000 1.125 27 T CB 0.305 69.283 68.868 0.183 0.000 0.908 27 T HN 0.624 nan 8.240 nan 0.000 0.480 28 D N 0.140 120.726 120.400 0.310 0.000 2.736 28 D HA 0.414 5.055 4.640 0.001 0.000 0.223 28 D C -1.737 174.861 176.300 0.497 0.000 1.231 28 D CA -0.571 53.609 54.000 0.299 0.000 0.818 28 D CB 2.455 43.396 40.800 0.235 0.000 1.587 28 D HN 0.462 nan 8.370 nan 0.000 0.463 29 Y N -1.008 119.475 120.300 0.304 0.000 2.597 29 Y HA 0.707 5.258 4.550 0.001 0.000 0.340 29 Y C -1.941 173.825 175.900 -0.224 0.000 1.097 29 Y CA -1.350 56.839 58.100 0.148 0.000 1.037 29 Y CB 1.438 39.929 38.460 0.053 0.000 1.305 29 Y HN 0.226 nan 8.280 nan 0.000 0.463 30 L N 3.420 124.404 121.223 -0.397 0.000 2.388 30 L HA 0.482 4.822 4.340 0.001 0.000 0.267 30 L C -1.494 175.319 176.870 -0.095 0.000 0.995 30 L CA -0.306 54.203 54.840 -0.553 0.000 0.864 30 L CB 1.020 42.379 42.059 -1.167 0.000 1.216 30 L HN 0.804 nan 8.230 nan 0.000 0.430 31 D N 4.164 124.570 120.400 0.011 0.000 2.359 31 D HA 0.228 4.868 4.640 0.001 0.000 0.230 31 D C 0.868 177.162 176.300 -0.011 0.000 1.118 31 D CA -0.117 53.898 54.000 0.026 0.000 0.844 31 D CB 1.147 41.992 40.800 0.075 0.000 1.059 31 D HN 0.628 nan 8.370 nan 0.000 0.493 32 L N 2.327 123.549 121.223 -0.002 0.000 2.395 32 L HA 0.070 4.410 4.340 0.001 0.000 0.218 32 L C 0.699 177.565 176.870 -0.006 0.000 1.130 32 L CA 0.673 55.518 54.840 0.008 0.000 0.826 32 L CB 0.087 42.172 42.059 0.044 0.000 0.941 32 L HN 0.300 nan 8.230 nan 0.000 0.451 33 E N 0.376 120.565 120.200 -0.019 0.000 3.568 33 E HA 0.208 4.559 4.350 0.001 0.000 0.213 33 E C -2.257 174.321 176.600 -0.037 0.000 1.197 33 E CA -1.893 54.492 56.400 -0.025 0.000 1.126 33 E CB 0.577 30.260 29.700 -0.028 0.000 1.285 33 E HN 0.036 nan 8.360 nan 0.000 0.418 34 P HA 0.179 nan 4.420 nan 0.000 0.274 34 P C -0.254 177.018 177.300 -0.046 0.000 1.237 34 P CA -0.413 62.663 63.100 -0.040 0.000 0.793 34 P CB 1.034 32.720 31.700 -0.023 0.000 0.977 35 D N 0.468 120.832 120.400 -0.060 0.000 2.361 35 D HA -0.013 4.628 4.640 0.001 0.000 0.239 35 D C 1.288 177.565 176.300 -0.038 0.000 1.200 35 D CA 0.015 53.982 54.000 -0.054 0.000 0.915 35 D CB 0.376 41.135 40.800 -0.068 0.000 1.170 35 D HN 0.338 nan 8.370 nan 0.000 0.444 36 D N -0.376 120.005 120.400 -0.031 0.000 2.144 36 D HA -0.085 4.555 4.640 0.001 0.000 0.199 36 D C 0.721 177.009 176.300 -0.020 0.000 0.984 36 D CA 1.019 55.005 54.000 -0.023 0.000 0.834 36 D CB 0.212 41.000 40.800 -0.019 0.000 0.955 36 D HN 0.179 nan 8.370 nan 0.000 0.465 37 V N 0.248 120.149 119.914 -0.022 0.000 2.259 37 V HA 0.358 4.479 4.120 0.001 0.000 0.267 37 V C -2.620 173.458 176.094 -0.027 0.000 1.051 37 V CA -2.169 60.121 62.300 -0.017 0.000 0.830 37 V CB 0.515 32.332 31.823 -0.009 0.000 1.080 37 V HN -0.245 nan 8.190 nan 0.000 0.467 38 P HA 0.093 nan 4.420 nan 0.000 0.263 38 P C -0.300 176.967 177.300 -0.054 0.000 1.175 38 P CA 0.244 63.322 63.100 -0.038 0.000 0.761 38 P CB 0.420 32.117 31.700 -0.006 0.000 0.794 39 K N 3.661 123.964 120.400 -0.161 0.000 2.292 39 K HA 0.161 4.481 4.320 0.001 0.000 0.290 39 K C 0.254 176.732 176.600 -0.204 0.000 1.083 39 K CA -0.095 55.996 56.287 -0.328 0.000 0.918 39 K CB 0.213 32.187 32.500 -0.878 0.000 1.089 39 K HN 0.090 nan 8.250 nan 0.000 0.473 40 R N 3.700 124.265 120.500 0.109 0.000 3.710 40 R HA 0.108 4.448 4.340 0.001 0.000 0.201 40 R C -0.537 175.982 176.300 0.365 0.000 1.641 40 R CA -0.143 56.086 56.100 0.214 0.000 1.390 40 R CB -0.640 29.759 30.300 0.165 0.000 1.341 40 R HN 0.405 nan 8.270 nan 0.000 0.728 41 Y N -0.985 119.295 120.300 -0.034 0.000 2.496 41 Y HA 0.406 4.957 4.550 0.001 0.000 0.325 41 Y C 0.872 176.739 175.900 -0.054 0.000 1.271 41 Y CA -1.903 56.140 58.100 -0.095 0.000 1.368 41 Y CB 0.769 39.125 38.460 -0.172 0.000 1.415 41 Y HN 0.160 nan 8.280 nan 0.000 0.527 42 c N 0.927 119.586 118.600 0.100 0.000 2.507 42 c HA 0.947 5.517 4.570 0.001 0.000 0.319 42 c C -0.031 174.065 174.090 0.009 0.000 1.208 42 c CA -0.909 55.480 56.329 0.100 0.000 1.619 42 c CB 0.556 43.110 42.510 0.072 0.000 2.230 42 c HN 0.828 nan 8.230 nan 0.000 0.492 43 A N 1.551 124.456 122.820 0.142 0.000 2.498 43 A HA 1.035 5.356 4.320 0.001 0.000 0.298 43 A C -0.812 176.949 177.584 0.296 0.000 1.075 43 A CA -0.118 51.972 52.037 0.089 0.000 0.714 43 A CB 1.476 20.418 19.000 -0.097 0.000 1.299 43 A HN 1.814 nan 8.150 nan 0.000 0.407 44 A N 0.240 123.211 122.820 0.251 0.000 2.609 44 A HA 0.891 5.211 4.320 0.001 0.000 0.291 44 A C -1.405 176.217 177.584 0.063 0.000 1.096 44 A CA -0.131 51.994 52.037 0.146 0.000 0.684 44 A CB 1.145 20.206 19.000 0.102 0.000 1.282 44 A HN 2.378 nan 8.150 nan 0.000 0.412 45 L N -2.834 118.384 121.223 -0.009 0.000 2.622 45 L HA 1.012 5.353 4.340 0.001 0.000 0.258 45 L C -0.543 176.317 176.870 -0.017 0.000 0.996 45 L CA -0.545 54.300 54.840 0.009 0.000 0.858 45 L CB 1.758 43.822 42.059 0.007 0.000 1.449 45 L HN 1.642 nan 8.230 nan 0.000 0.411 46 A N 1.106 123.932 122.820 0.011 0.000 2.357 46 A HA 0.984 5.304 4.320 0.001 0.000 0.295 46 A C -0.553 177.072 177.584 0.067 0.000 1.121 46 A CA 0.087 52.113 52.037 -0.017 0.000 0.742 46 A CB 1.166 20.144 19.000 -0.036 0.000 1.181 46 A HN 1.518 nan 8.150 nan 0.000 0.454 47 A N 1.838 124.706 122.820 0.080 0.000 2.342 47 A HA 0.977 5.297 4.320 0.001 0.000 0.323 47 A C 0.306 178.062 177.584 0.288 0.000 1.125 47 A CA 0.097 52.283 52.037 0.247 0.000 0.785 47 A CB 1.346 20.504 19.000 0.263 0.000 1.221 47 A HN 2.235 nan 8.150 nan 0.000 0.463 48 G N -0.326 108.699 108.800 0.376 0.000 2.578 48 G HA2 0.680 4.640 3.960 0.001 0.000 0.302 48 G HA3 0.680 4.640 3.960 0.001 0.000 0.302 48 G C -0.551 174.457 174.900 0.179 0.000 1.243 48 G CA 0.369 45.631 45.100 0.271 0.000 0.843 48 G HN 1.586 nan 8.290 nan 0.000 0.486 49 T N -2.391 112.222 114.554 0.099 0.000 2.876 49 T HA 0.860 5.210 4.350 0.001 0.000 0.289 49 T C -0.526 174.199 174.700 0.042 0.000 1.014 49 T CA 0.308 62.434 62.100 0.043 0.000 0.986 49 T CB 1.741 70.617 68.868 0.013 0.000 1.021 49 T HN 2.096 nan 8.240 nan 0.000 0.458 50 A N 1.617 124.457 122.820 0.034 0.000 2.486 50 A HA 0.749 5.070 4.320 0.001 0.000 0.300 50 A C 0.568 178.166 177.584 0.023 0.000 1.048 50 A CA -0.423 51.632 52.037 0.030 0.000 0.696 50 A CB 1.058 20.080 19.000 0.037 0.000 1.278 50 A HN 1.757 nan 8.150 nan 0.000 0.405 51 S N 0.327 116.038 115.700 0.019 0.000 3.587 51 S HA -0.126 4.344 4.470 0.001 0.000 0.337 51 S C 1.467 176.074 174.600 0.012 0.000 1.119 51 S CA 1.917 60.126 58.200 0.015 0.000 0.976 51 S CB -1.533 61.677 63.200 0.017 0.000 0.922 51 S HN 2.856 nan 8.310 nan 0.000 0.503 52 G N -0.243 108.564 108.800 0.011 0.000 2.155 52 G HA2 -0.320 3.640 3.960 0.001 0.000 0.257 52 G HA3 -0.320 3.640 3.960 0.001 0.000 0.257 52 G C -0.224 174.677 174.900 0.002 0.000 0.983 52 G CA 0.907 46.011 45.100 0.007 0.000 0.676 52 G HN 0.677 nan 8.290 nan 0.000 0.528 53 K N -0.363 120.038 120.400 0.003 0.000 2.316 53 K HA 0.651 4.971 4.320 0.001 0.000 0.251 53 K C 0.425 177.015 176.600 -0.018 0.000 0.934 53 K CA -1.010 55.275 56.287 -0.004 0.000 0.802 53 K CB 1.935 34.440 32.500 0.008 0.000 1.171 53 K HN 0.111 nan 8.250 nan 0.000 0.426 54 L N 3.084 124.271 121.223 -0.060 0.000 2.490 54 L HA 0.126 4.467 4.340 0.001 0.000 0.274 54 L C 0.224 177.079 176.870 -0.025 0.000 1.201 54 L CA 0.598 55.359 54.840 -0.131 0.000 0.869 54 L CB 0.132 41.985 42.059 -0.344 0.000 1.123 54 L HN 0.418 nan 8.230 nan 0.000 0.484 55 K N 3.115 123.540 120.400 0.042 0.000 2.477 55 K HA 0.543 4.864 4.320 0.001 0.000 0.255 55 K C -1.282 175.442 176.600 0.206 0.000 0.952 55 K CA -0.840 55.516 56.287 0.116 0.000 0.826 55 K CB 2.897 35.456 32.500 0.099 0.000 1.331 55 K HN 0.471 nan 8.250 nan 0.000 0.437 56 E N 0.655 120.988 120.200 0.222 0.000 2.290 56 E HA 0.520 4.870 4.350 0.001 0.000 0.274 56 E C -1.867 174.861 176.600 0.214 0.000 0.889 56 E CA -0.655 55.891 56.400 0.243 0.000 0.760 56 E CB 1.978 31.861 29.700 0.305 0.000 1.206 56 E HN 0.672 nan 8.360 nan 0.000 0.419 57 A N 4.244 127.169 122.820 0.175 0.000 2.318 57 A HA 0.622 4.942 4.320 0.001 0.000 0.324 57 A C -1.439 176.233 177.584 0.146 0.000 1.170 57 A CA -0.624 51.518 52.037 0.174 0.000 0.810 57 A CB 0.565 19.658 19.000 0.155 0.000 1.198 57 A HN 0.417 nan 8.150 nan 0.000 0.484 58 L N 1.834 123.143 121.223 0.143 0.000 2.325 58 L HA 0.536 4.877 4.340 0.001 0.000 0.278 58 L C -0.506 176.395 176.870 0.052 0.000 1.023 58 L CA -0.624 54.248 54.840 0.053 0.000 0.811 58 L CB 1.040 43.071 42.059 -0.047 0.000 1.249 58 L HN 0.720 nan 8.230 nan 0.000 0.431 59 Y N 2.116 122.301 120.300 -0.191 0.000 2.425 59 Y HA 0.605 5.156 4.550 0.001 0.000 0.344 59 Y C -0.960 174.683 175.900 -0.429 0.000 0.969 59 Y CA -0.855 57.012 58.100 -0.388 0.000 1.052 59 Y CB 1.843 40.152 38.460 -0.252 0.000 1.215 59 Y HN 0.683 nan 8.280 nan 0.000 0.451 60 C N 7.355 125.848 119.300 -1.345 0.000 2.535 60 C HA 0.625 5.085 4.460 0.001 0.000 0.319 60 C C -1.909 172.308 174.990 -1.287 0.000 1.171 60 C CA -0.651 57.603 59.018 -1.274 0.000 1.394 60 C CB -0.145 26.673 27.740 -1.536 0.000 1.990 60 C HN 0.861 nan 8.230 nan 0.000 0.466 61 Y N 3.987 123.688 120.300 -0.999 0.000 2.409 61 Y HA 0.569 5.119 4.550 0.001 0.000 0.343 61 Y C -0.625 174.936 175.900 -0.564 0.000 0.973 61 Y CA -0.221 57.445 58.100 -0.723 0.000 1.064 61 Y CB 1.185 39.302 38.460 -0.573 0.000 1.207 61 Y HN 0.714 nan 8.280 nan 0.000 0.452 62 D N 7.950 127.690 120.400 -1.100 0.000 2.427 62 D HA 0.364 5.005 4.640 0.001 0.000 0.226 62 D C -2.152 173.522 176.300 -1.042 0.000 1.076 62 D CA -2.686 50.641 54.000 -1.123 0.000 0.849 62 D CB 1.942 42.062 40.800 -1.134 0.000 1.052 62 D HN 0.319 nan 8.370 nan 0.000 0.515 63 P HA -0.191 nan 4.420 nan 0.000 0.216 63 P C 1.171 178.310 177.300 -0.268 0.000 1.153 63 P CA 1.226 64.091 63.100 -0.392 0.000 0.858 63 P CB 0.338 32.012 31.700 -0.043 0.000 0.789 64 K N -0.129 120.139 120.400 -0.220 0.000 2.009 64 K HA -0.133 4.187 4.320 0.001 0.000 0.210 64 K C 1.899 178.408 176.600 -0.151 0.000 1.049 64 K CA 2.559 58.765 56.287 -0.134 0.000 0.929 64 K CB -1.321 31.125 32.500 -0.091 0.000 0.714 64 K HN 0.221 nan 8.250 nan 0.000 0.440 65 T N -2.538 111.886 114.554 -0.218 0.000 3.065 65 T HA 0.076 4.426 4.350 0.001 0.000 0.252 65 T C 0.434 175.016 174.700 -0.197 0.000 1.099 65 T CA 0.358 62.354 62.100 -0.174 0.000 1.063 65 T CB -0.138 68.631 68.868 -0.165 0.000 0.948 65 T HN 0.423 nan 8.240 nan 0.000 0.506 66 Q N 0.465 120.056 119.800 -0.349 0.000 2.460 66 Q HA -0.141 4.199 4.340 0.001 0.000 0.248 66 Q C -1.031 174.813 176.000 -0.260 0.000 0.847 66 Q CA 0.794 56.390 55.803 -0.346 0.000 1.214 66 Q CB -1.778 26.932 28.738 -0.046 0.000 1.523 66 Q HN 0.568 nan 8.270 nan 0.000 0.602 67 D N 1.476 121.692 120.400 -0.306 0.000 2.399 67 D HA 0.212 4.852 4.640 0.001 0.000 0.241 67 D C 0.646 176.853 176.300 -0.154 0.000 1.133 67 D CA 0.923 54.827 54.000 -0.159 0.000 0.890 67 D CB 0.841 41.554 40.800 -0.145 0.000 1.201 67 D HN 0.237 nan 8.370 nan 0.000 0.432 68 T N -1.321 113.247 114.554 0.024 0.000 2.900 68 T HA 0.743 5.093 4.350 0.001 0.000 0.295 68 T C -0.591 174.185 174.700 0.127 0.000 1.044 68 T CA -0.981 61.077 62.100 -0.071 0.000 0.995 68 T CB 0.953 69.863 68.868 0.070 0.000 1.072 68 T HN 0.252 nan 8.240 nan 0.000 0.473 69 F N -0.715 119.019 119.950 -0.361 0.000 2.599 69 F HA 0.859 5.386 4.527 0.001 0.000 0.311 69 F C -1.844 173.749 175.800 -0.345 0.000 1.076 69 F CA -2.082 55.810 58.000 -0.180 0.000 0.937 69 F CB 0.989 39.947 39.000 -0.070 0.000 1.282 69 F HN 0.585 nan 8.300 nan 0.000 0.460 70 Y N 0.044 120.482 120.300 0.230 0.000 2.462 70 Y HA 0.594 5.144 4.550 0.001 0.000 0.346 70 Y C -0.760 175.255 175.900 0.193 0.000 0.976 70 Y CA -1.064 57.140 58.100 0.173 0.000 1.044 70 Y CB 2.050 40.614 38.460 0.173 0.000 1.230 70 Y HN 0.598 nan 8.280 nan 0.000 0.455 71 D N 1.370 121.954 120.400 0.307 0.000 2.732 71 D HA 0.599 5.240 4.640 0.001 0.000 0.229 71 D C -1.465 175.004 176.300 0.281 0.000 1.152 71 D CA -0.413 53.763 54.000 0.294 0.000 0.854 71 D CB 3.341 44.280 40.800 0.232 0.000 1.590 71 D HN 0.223 nan 8.370 nan 0.000 0.468 72 V N 1.148 121.231 119.914 0.283 0.000 2.656 72 V HA 0.526 4.647 4.120 0.001 0.000 0.307 72 V C -0.457 175.794 176.094 0.261 0.000 1.051 72 V CA -0.414 62.031 62.300 0.241 0.000 0.893 72 V CB 2.107 34.039 31.823 0.181 0.000 0.999 72 V HN 0.558 nan 8.190 nan 0.000 0.426 73 S N 2.540 118.384 115.700 0.240 0.000 2.541 73 S HA 0.492 4.962 4.470 0.001 0.000 0.280 73 S C -0.834 173.852 174.600 0.144 0.000 1.112 73 S CA -0.840 57.482 58.200 0.203 0.000 0.925 73 S CB 2.016 65.345 63.200 0.215 0.000 1.067 73 S HN 0.750 nan 8.310 nan 0.000 0.479 74 E N 1.809 122.069 120.200 0.101 0.000 2.259 74 E HA 0.314 4.665 4.350 0.001 0.000 0.281 74 E C -0.868 175.773 176.600 0.069 0.000 1.037 74 E CA -0.218 56.225 56.400 0.072 0.000 0.854 74 E CB 0.629 30.357 29.700 0.046 0.000 1.051 74 E HN 0.411 nan 8.360 nan 0.000 0.409 75 L N 3.092 124.357 121.223 0.070 0.000 2.325 75 L HA 0.323 4.663 4.340 0.001 0.000 0.279 75 L C 0.064 176.980 176.870 0.077 0.000 1.054 75 L CA -0.556 54.338 54.840 0.090 0.000 0.804 75 L CB 1.048 43.170 42.059 0.105 0.000 1.200 75 L HN 0.372 nan 8.230 nan 0.000 0.436 76 Q N 1.906 121.756 119.800 0.083 0.000 2.307 76 Q HA 0.233 4.573 4.340 0.001 0.000 0.262 76 Q C -0.758 175.282 176.000 0.067 0.000 0.961 76 Q CA -0.424 55.406 55.803 0.046 0.000 0.882 76 Q CB 2.312 31.040 28.738 -0.017 0.000 1.264 76 Q HN 0.442 nan 8.270 nan 0.000 0.446 77 E N 2.815 123.039 120.200 0.040 0.000 2.180 77 E HA -0.017 4.334 4.350 0.001 0.000 0.283 77 E C 0.120 176.586 176.600 -0.223 0.000 1.061 77 E CA -0.177 56.119 56.400 -0.174 0.000 0.861 77 E CB 0.688 30.351 29.700 -0.062 0.000 1.056 77 E HN 0.523 nan 8.360 nan 0.000 0.407 78 E N 2.438 122.448 120.200 -0.317 0.000 2.107 78 E HA -0.032 4.318 4.350 0.001 0.000 0.191 78 E C 0.384 176.856 176.600 -0.213 0.000 0.982 78 E CA 0.826 57.092 56.400 -0.224 0.000 0.809 78 E CB 0.079 29.652 29.700 -0.211 0.000 0.756 78 E HN 0.531 nan 8.360 nan 0.000 0.459 79 S N -1.282 114.236 115.700 -0.302 0.000 2.611 79 S HA 0.322 4.792 4.470 0.001 0.000 0.270 79 S C -3.147 171.285 174.600 -0.279 0.000 1.131 79 S CA -1.487 56.583 58.200 -0.218 0.000 0.826 79 S CB 1.366 64.472 63.200 -0.157 0.000 1.095 79 S HN -0.285 nan 8.310 nan 0.000 0.461 80 P HA 0.274 nan 4.420 nan 0.000 0.255 80 P C 1.115 178.333 177.300 -0.138 0.000 1.173 80 P CA 2.179 65.284 63.100 0.010 0.000 0.780 80 P CB -0.292 31.481 31.700 0.121 0.000 0.758 81 G N 2.515 111.154 108.800 -0.269 0.000 2.179 81 G HA2 -0.262 3.699 3.960 0.001 0.000 0.260 81 G HA3 -0.262 3.699 3.960 0.001 0.000 0.260 81 G C -0.048 174.509 174.900 -0.570 0.000 0.977 81 G CA -0.153 44.534 45.100 -0.687 0.000 0.641 81 G HN 0.531 nan 8.290 nan 0.000 0.533 82 K N -0.307 119.577 120.400 -0.861 0.000 2.345 82 K HA 0.703 5.023 4.320 0.001 0.000 0.255 82 K C -1.134 174.757 176.600 -1.183 0.000 0.934 82 K CA -0.719 55.126 56.287 -0.736 0.000 0.801 82 K CB 1.683 33.940 32.500 -0.405 0.000 1.137 82 K HN 0.210 nan 8.250 nan 0.000 0.424 83 Y N -0.489 119.502 120.300 -0.515 0.000 2.588 83 Y HA 0.368 4.918 4.550 0.001 0.000 0.343 83 Y C -0.150 175.572 175.900 -0.296 0.000 1.065 83 Y CA -0.989 56.845 58.100 -0.444 0.000 1.038 83 Y CB 2.582 40.681 38.460 -0.600 0.000 1.297 83 Y HN 0.345 nan 8.280 nan 0.000 0.467 84 T N 1.930 116.485 114.554 0.001 0.000 2.809 84 T HA 0.746 5.097 4.350 0.001 0.000 0.284 84 T C -0.910 173.796 174.700 0.011 0.000 0.992 84 T CA -0.669 61.439 62.100 0.012 0.000 0.957 84 T CB 0.851 69.691 68.868 -0.048 0.000 0.942 84 T HN 0.719 nan 8.240 nan 0.000 0.439 85 A N 3.712 126.485 122.820 -0.080 0.000 2.304 85 A HA 0.644 4.965 4.320 0.001 0.000 0.314 85 A C -0.169 177.420 177.584 0.008 0.000 1.187 85 A CA -0.845 51.095 52.037 -0.161 0.000 0.810 85 A CB 0.235 18.843 19.000 -0.652 0.000 1.183 85 A HN 0.790 nan 8.150 nan 0.000 0.487 86 N N 2.256 120.986 118.700 0.049 0.000 2.645 86 N HA 0.467 5.207 4.740 0.001 0.000 0.233 86 N C -0.537 174.994 175.510 0.035 0.000 1.058 86 N CA -0.142 52.920 53.050 0.020 0.000 0.942 86 N CB 0.123 38.594 38.487 -0.027 0.000 1.210 86 N HN 0.624 nan 8.380 nan 0.000 0.512 87 F N 0.151 120.180 119.950 0.132 0.000 2.380 87 F HA 0.508 5.035 4.527 0.001 0.000 0.325 87 F C 0.378 176.266 175.800 0.147 0.000 1.136 87 F CA -1.164 56.936 58.000 0.166 0.000 1.171 87 F CB 0.668 39.831 39.000 0.272 0.000 1.230 87 F HN 0.080 nan 8.300 nan 0.000 0.554 88 K N 1.276 121.871 120.400 0.325 0.000 2.270 88 K HA 0.448 4.768 4.320 0.001 0.000 0.255 88 K C -1.254 175.539 176.600 0.321 0.000 0.936 88 K CA -1.096 55.334 56.287 0.237 0.000 0.809 88 K CB 2.197 34.785 32.500 0.147 0.000 1.131 88 K HN 0.669 nan 8.250 nan 0.000 0.427 89 K N 2.402 122.978 120.400 0.294 0.000 2.322 89 K HA 0.206 4.526 4.320 0.001 0.000 0.283 89 K C -0.399 176.325 176.600 0.207 0.000 1.042 89 K CA -0.552 55.897 56.287 0.270 0.000 0.958 89 K CB 0.750 33.383 32.500 0.223 0.000 0.984 89 K HN 0.632 nan 8.250 nan 0.000 0.473 90 V N -0.134 119.917 119.914 0.228 0.000 3.181 90 V HA 0.528 4.649 4.120 0.001 0.000 0.308 90 V C -0.710 175.488 176.094 0.172 0.000 1.214 90 V CA -1.079 61.322 62.300 0.168 0.000 1.053 90 V CB 1.801 33.708 31.823 0.140 0.000 1.069 90 V HN 0.653 nan 8.190 nan 0.000 0.441 91 E N 0.968 121.206 120.200 0.065 0.000 2.359 91 E HA 0.277 4.628 4.350 0.001 0.000 0.255 91 E C 0.927 177.363 176.600 -0.273 0.000 1.191 91 E CA -0.199 56.192 56.400 -0.016 0.000 0.952 91 E CB 1.168 30.861 29.700 -0.013 0.000 1.152 91 E HN 0.857 nan 8.360 nan 0.000 0.496 92 K N 0.462 120.565 120.400 -0.494 0.000 2.211 92 K HA -0.146 4.174 4.320 0.001 0.000 0.203 92 K C 0.816 177.212 176.600 -0.339 0.000 1.050 92 K CA 1.673 57.502 56.287 -0.762 0.000 0.945 92 K CB -0.165 31.983 32.500 -0.586 0.000 0.732 92 K HN 0.246 nan 8.250 nan 0.000 0.451 93 N N 0.047 118.637 118.700 -0.182 0.000 2.398 93 N HA 0.073 4.814 4.740 0.001 0.000 0.188 93 N C 1.094 176.566 175.510 -0.063 0.000 1.122 93 N CA 0.722 53.712 53.050 -0.099 0.000 0.866 93 N CB 0.756 39.208 38.487 -0.058 0.000 0.970 93 N HN 0.470 nan 8.380 nan 0.000 0.462 94 G N -0.608 108.154 108.800 -0.063 0.000 2.213 94 G HA2 -0.269 3.692 3.960 0.001 0.000 0.226 94 G HA3 -0.269 3.692 3.960 0.001 0.000 0.226 94 G C -0.433 174.474 174.900 0.011 0.000 0.992 94 G CA -0.310 44.783 45.100 -0.011 0.000 0.632 94 G HN 0.395 nan 8.290 nan 0.000 0.511 95 N N 1.173 119.875 118.700 0.003 0.000 2.411 95 N HA 0.317 5.057 4.740 0.001 0.000 0.265 95 N C 0.660 176.194 175.510 0.040 0.000 1.266 95 N CA 0.313 53.374 53.050 0.019 0.000 0.889 95 N CB 1.281 39.776 38.487 0.013 0.000 1.069 95 N HN 0.268 nan 8.380 nan 0.000 0.476 96 V N 3.925 123.866 119.914 0.045 0.000 2.479 96 V HA -0.014 4.107 4.120 0.001 0.000 0.281 96 V C 1.476 177.605 176.094 0.060 0.000 1.031 96 V CA 0.282 62.618 62.300 0.060 0.000 1.038 96 V CB 0.449 32.304 31.823 0.054 0.000 0.981 96 V HN 0.618 nan 8.190 nan 0.000 0.478 97 K N 3.475 123.922 120.400 0.078 0.000 2.141 97 K HA 0.241 4.562 4.320 0.001 0.000 0.202 97 K C -0.111 176.530 176.600 0.068 0.000 1.045 97 K CA 0.605 56.935 56.287 0.072 0.000 0.971 97 K CB 0.488 33.041 32.500 0.088 0.000 0.795 97 K HN 0.498 nan 8.250 nan 0.000 0.459 98 V N 2.930 122.896 119.914 0.087 0.000 2.524 98 V HA 0.132 4.252 4.120 0.001 0.000 0.297 98 V C -0.786 175.350 176.094 0.069 0.000 1.035 98 V CA -1.143 61.201 62.300 0.073 0.000 0.867 98 V CB 1.635 33.511 31.823 0.088 0.000 1.004 98 V HN 0.150 nan 8.190 nan 0.000 0.426 99 D N 2.100 122.525 120.400 0.042 0.000 2.354 99 D HA 0.130 4.770 4.640 0.001 0.000 0.238 99 D C 0.311 176.612 176.300 0.002 0.000 1.250 99 D CA -0.049 53.968 54.000 0.029 0.000 0.911 99 D CB 1.420 42.231 40.800 0.017 0.000 1.163 99 D HN 0.263 nan 8.370 nan 0.000 0.456 100 V N 1.279 121.187 119.914 -0.009 0.000 2.557 100 V HA 0.011 4.132 4.120 0.001 0.000 0.301 100 V C 0.554 176.613 176.094 -0.059 0.000 1.026 100 V CA 0.828 63.095 62.300 -0.055 0.000 1.137 100 V CB 0.370 32.173 31.823 -0.033 0.000 0.917 100 V HN 0.490 nan 8.190 nan 0.000 0.484 101 T N 3.035 117.530 114.554 -0.099 0.000 2.893 101 T HA 0.219 4.569 4.350 0.001 0.000 0.293 101 T C 1.079 175.753 174.700 -0.044 0.000 1.027 101 T CA 0.200 62.265 62.100 -0.059 0.000 0.988 101 T CB 1.755 70.591 68.868 -0.052 0.000 1.043 101 T HN 0.838 nan 8.240 nan 0.000 0.461 102 S N 2.100 117.794 115.700 -0.009 0.000 2.392 102 S HA -0.113 4.357 4.470 0.001 0.000 0.232 102 S C 1.948 176.607 174.600 0.099 0.000 1.041 102 S CA 1.727 59.938 58.200 0.017 0.000 1.026 102 S CB -0.677 62.530 63.200 0.011 0.000 0.845 102 S HN 0.943 nan 8.310 nan 0.000 0.465 103 G N 0.620 109.491 108.800 0.119 0.000 3.189 103 G HA2 0.262 4.223 3.960 0.001 0.000 0.225 103 G HA3 0.262 4.223 3.960 0.001 0.000 0.225 103 G C -0.134 174.907 174.900 0.235 0.000 1.159 103 G CA -0.513 44.728 45.100 0.235 0.000 0.763 103 G HN 0.455 nan 8.290 nan 0.000 0.549 104 N N 0.764 119.529 118.700 0.109 0.000 2.546 104 N HA 0.506 5.247 4.740 0.001 0.000 0.238 104 N C -1.235 174.151 175.510 -0.206 0.000 0.984 104 N CA -0.500 52.470 53.050 -0.133 0.000 0.935 104 N CB 0.884 39.099 38.487 -0.453 0.000 1.122 104 N HN 0.478 nan 8.380 nan 0.000 0.510 105 Y N -0.072 120.334 120.300 0.176 0.000 2.662 105 Y HA 0.559 5.109 4.550 0.001 0.000 0.334 105 Y C -1.843 174.437 175.900 0.635 0.000 1.185 105 Y CA -1.671 56.635 58.100 0.342 0.000 1.074 105 Y CB 0.523 39.028 38.460 0.076 0.000 1.330 105 Y HN 0.312 nan 8.280 nan 0.000 0.458 106 Y N -0.314 120.288 120.300 0.504 0.000 2.536 106 Y HA 0.884 5.435 4.550 0.001 0.000 0.347 106 Y C -0.640 175.482 175.900 0.370 0.000 1.000 106 Y CA -0.845 57.423 58.100 0.279 0.000 1.051 106 Y CB 1.903 40.465 38.460 0.170 0.000 1.259 106 Y HN 0.865 nan 8.280 nan 0.000 0.468 107 T N 0.944 115.759 114.554 0.434 0.000 2.925 107 T HA 0.782 5.133 4.350 0.001 0.000 0.285 107 T C -0.977 173.982 174.700 0.432 0.000 1.021 107 T CA -0.621 61.676 62.100 0.328 0.000 1.042 107 T CB 1.462 70.452 68.868 0.204 0.000 1.037 107 T HN 0.903 nan 8.240 nan 0.000 0.481 108 F N -1.290 118.812 119.950 0.254 0.000 2.613 108 F HA 0.790 5.318 4.527 0.001 0.000 0.310 108 F C -1.135 174.775 175.800 0.184 0.000 1.085 108 F CA -1.000 57.124 58.000 0.207 0.000 0.945 108 F CB 1.492 40.635 39.000 0.237 0.000 1.298 108 F HN 0.608 nan 8.300 nan 0.000 0.455 109 T N 2.349 117.068 114.554 0.276 0.000 2.848 109 T HA 0.489 4.839 4.350 0.001 0.000 0.285 109 T C -0.966 173.804 174.700 0.117 0.000 0.995 109 T CA -0.662 61.492 62.100 0.091 0.000 0.970 109 T CB 1.737 70.663 68.868 0.097 0.000 0.976 109 T HN 0.595 nan 8.240 nan 0.000 0.441 110 V N 5.218 125.075 119.914 -0.095 0.000 2.338 110 V HA 0.141 4.262 4.120 0.001 0.000 0.255 110 V C 1.161 177.180 176.094 -0.125 0.000 1.082 110 V CA 0.011 62.186 62.300 -0.208 0.000 0.951 110 V CB -0.069 31.362 31.823 -0.653 0.000 1.102 110 V HN 0.955 nan 8.190 nan 0.000 0.489 111 M N 3.661 123.289 119.600 0.048 0.000 2.349 111 M HA 0.122 4.602 4.480 0.001 0.000 0.266 111 M C 0.207 176.623 176.300 0.193 0.000 1.076 111 M CA 1.419 56.788 55.300 0.116 0.000 1.126 111 M CB 0.232 32.944 32.600 0.187 0.000 1.392 111 M HN 0.626 nan 8.290 nan 0.000 0.440 112 Y N -0.607 119.729 120.300 0.060 0.000 2.521 112 Y HA 0.597 5.147 4.550 0.001 0.000 0.328 112 Y C -1.940 174.030 175.900 0.116 0.000 1.151 112 Y CA -1.378 56.775 58.100 0.088 0.000 1.054 112 Y CB 1.216 39.712 38.460 0.059 0.000 1.338 112 Y HN -0.098 nan 8.280 nan 0.000 0.453 113 A N 4.119 126.406 122.820 -0.888 0.000 2.594 113 A HA 0.676 4.997 4.320 0.001 0.000 0.296 113 A C -1.841 175.428 177.584 -0.525 0.000 1.061 113 A CA -0.176 51.609 52.037 -0.421 0.000 0.689 113 A CB 1.393 20.471 19.000 0.131 0.000 1.280 113 A HN 0.840 nan 8.150 nan 0.000 0.406 114 D N -0.467 119.868 120.400 -0.109 0.000 2.989 114 D HA 0.395 5.035 4.640 0.001 0.000 0.284 114 D C -0.042 176.357 176.300 0.166 0.000 1.212 114 D CA -0.181 53.837 54.000 0.030 0.000 1.055 114 D CB 0.040 40.903 40.800 0.105 0.000 1.351 114 D HN 0.143 nan 8.370 nan 0.000 0.611 115 D N -0.772 119.696 120.400 0.114 0.000 2.178 115 D HA -0.046 4.595 4.640 0.001 0.000 0.202 115 D C 1.298 177.643 176.300 0.075 0.000 0.974 115 D CA 1.249 55.291 54.000 0.070 0.000 0.841 115 D CB 0.110 40.926 40.800 0.027 0.000 0.953 115 D HN 0.270 nan 8.370 nan 0.000 0.478 116 S N -0.791 115.004 115.700 0.159 0.000 2.497 116 S HA 0.076 4.546 4.470 0.001 0.000 0.218 116 S C 0.855 175.694 174.600 0.398 0.000 1.023 116 S CA -0.274 58.027 58.200 0.168 0.000 0.913 116 S CB 0.799 64.071 63.200 0.119 0.000 0.800 116 S HN 0.258 nan 8.310 nan 0.000 0.505 117 S N 0.246 116.254 115.700 0.514 0.000 2.607 117 S HA 0.915 5.386 4.470 0.001 0.000 0.273 117 S C -0.959 173.785 174.600 0.240 0.000 1.148 117 S CA -0.512 57.951 58.200 0.439 0.000 0.833 117 S CB 2.008 65.381 63.200 0.288 0.000 1.130 117 S HN 0.445 nan 8.310 nan 0.000 0.470 118 A N 0.261 123.086 122.820 0.009 0.000 2.599 118 A HA 0.840 5.161 4.320 0.001 0.000 0.290 118 A C -2.062 175.557 177.584 0.058 0.000 1.101 118 A CA -0.723 51.295 52.037 -0.030 0.000 0.674 118 A CB 1.416 20.161 19.000 -0.425 0.000 1.277 118 A HN 1.704 nan 8.150 nan 0.000 0.419 119 L N 1.308 122.616 121.223 0.142 0.000 2.438 119 L HA 0.877 5.218 4.340 0.001 0.000 0.270 119 L C -0.951 176.026 176.870 0.179 0.000 0.972 119 L CA -0.336 54.611 54.840 0.177 0.000 0.831 119 L CB 1.501 43.682 42.059 0.203 0.000 1.273 119 L HN 0.894 nan 8.230 nan 0.000 0.405 120 I N 0.607 121.299 120.570 0.203 0.000 2.934 120 I HA 0.566 4.736 4.170 0.001 0.000 0.306 120 I C -1.335 174.963 176.117 0.301 0.000 1.110 120 I CA -0.689 60.736 61.300 0.209 0.000 1.019 120 I CB 2.148 40.217 38.000 0.114 0.000 1.227 120 I HN 0.760 nan 8.210 nan 0.000 0.434 121 H N 2.584 121.766 119.070 0.188 0.000 2.472 121 H HA 0.583 5.139 4.556 0.001 0.000 0.338 121 H C -1.563 173.781 175.328 0.026 0.000 1.133 121 H CA -0.208 55.845 56.048 0.008 0.000 1.216 121 H CB 2.126 31.879 29.762 -0.014 0.000 1.497 121 H HN 0.812 nan 8.280 nan 0.000 0.500 122 T N 3.650 117.691 114.554 -0.855 0.000 2.907 122 T HA 0.324 4.674 4.350 0.001 0.000 0.292 122 T C -1.296 172.983 174.700 -0.701 0.000 1.043 122 T CA -0.459 61.326 62.100 -0.525 0.000 1.003 122 T CB 0.969 69.651 68.868 -0.309 0.000 1.084 122 T HN 0.703 nan 8.240 nan 0.000 0.483 123 c N 4.630 123.087 118.600 -0.238 0.000 2.442 123 c HA 0.725 5.296 4.570 0.001 0.000 0.335 123 c C -1.076 173.039 174.090 0.042 0.000 1.134 123 c CA -0.877 55.405 56.329 -0.078 0.000 1.344 123 c CB -0.750 41.801 42.510 0.068 0.000 1.956 123 c HN 0.830 nan 8.230 nan 0.000 0.438 124 L N 5.919 127.144 121.223 0.003 0.000 2.276 124 L HA 0.595 4.936 4.340 0.001 0.000 0.286 124 L C -0.543 176.369 176.870 0.071 0.000 1.061 124 L CA 0.578 55.438 54.840 0.034 0.000 0.807 124 L CB 0.514 42.536 42.059 -0.062 0.000 1.177 124 L HN 0.788 nan 8.230 nan 0.000 0.429 125 H N 3.952 122.931 119.070 -0.152 0.000 2.505 125 H HA 0.595 5.151 4.556 0.001 0.000 0.338 125 H C -1.037 174.245 175.328 -0.076 0.000 1.057 125 H CA -0.404 55.484 56.048 -0.267 0.000 1.202 125 H CB 1.148 30.378 29.762 -0.887 0.000 1.466 125 H HN 0.558 nan 8.280 nan 0.000 0.499 126 K N 1.780 122.117 120.400 -0.104 0.000 2.482 126 K HA 0.410 4.731 4.320 0.001 0.000 0.251 126 K C 0.116 176.682 176.600 -0.058 0.000 0.936 126 K CA -0.171 56.127 56.287 0.018 0.000 0.791 126 K CB 1.626 34.161 32.500 0.057 0.000 1.213 126 K HN 0.875 nan 8.250 nan 0.000 0.428 127 G N 3.192 111.987 108.800 -0.008 0.000 2.379 127 G HA2 -0.363 3.597 3.960 0.001 0.000 0.297 127 G HA3 -0.363 3.597 3.960 0.001 0.000 0.297 127 G C 0.136 175.009 174.900 -0.044 0.000 1.004 127 G CA 1.215 46.305 45.100 -0.017 0.000 0.921 127 G HN 1.124 nan 8.290 nan 0.000 0.511 128 N N -2.123 116.545 118.700 -0.053 0.000 2.800 128 N HA -0.213 4.528 4.740 0.001 0.000 0.250 128 N C 0.506 175.842 175.510 -0.290 0.000 1.078 128 N CA 1.729 54.740 53.050 -0.065 0.000 0.804 128 N CB -0.420 38.108 38.487 0.069 0.000 1.135 128 N HN 1.104 nan 8.380 nan 0.000 0.565 129 K N 0.106 120.252 120.400 -0.424 0.000 2.323 129 K HA 0.457 4.778 4.320 0.001 0.000 0.259 129 K C -1.240 175.034 176.600 -0.543 0.000 0.947 129 K CA -0.793 55.273 56.287 -0.370 0.000 0.819 129 K CB 1.460 33.858 32.500 -0.170 0.000 1.109 129 K HN -0.136 nan 8.250 nan 0.000 0.429 130 D N 2.921 123.106 120.400 -0.358 0.000 2.472 130 D HA -0.021 4.619 4.640 0.001 0.000 0.248 130 D C 0.179 176.435 176.300 -0.072 0.000 1.174 130 D CA 0.092 54.051 54.000 -0.068 0.000 0.883 130 D CB 0.638 41.501 40.800 0.106 0.000 1.149 130 D HN 0.418 nan 8.370 nan 0.000 0.488 131 L N 2.534 123.725 121.223 -0.054 0.000 2.628 131 L HA 0.329 4.670 4.340 0.001 0.000 0.229 131 L C 1.116 177.961 176.870 -0.041 0.000 1.137 131 L CA 0.551 55.357 54.840 -0.056 0.000 0.909 131 L CB -0.770 41.248 42.059 -0.068 0.000 1.137 131 L HN 0.694 nan 8.230 nan 0.000 0.470 132 G N -0.656 108.136 108.800 -0.013 0.000 2.707 132 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 132 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 132 G C -0.817 174.054 174.900 -0.048 0.000 1.315 132 G CA -0.855 44.236 45.100 -0.015 0.000 0.832 132 G HN 0.073 nan 8.290 nan 0.000 0.573 133 D N -0.325 120.050 120.400 -0.041 0.000 2.382 133 D HA 0.422 5.063 4.640 0.001 0.000 0.245 133 D C 0.194 176.384 176.300 -0.183 0.000 1.120 133 D CA 0.439 54.365 54.000 -0.123 0.000 0.890 133 D CB 2.099 42.871 40.800 -0.048 0.000 1.201 133 D HN 0.480 nan 8.370 nan 0.000 0.433 134 L N 2.786 123.811 121.223 -0.329 0.000 2.439 134 L HA 0.275 4.616 4.340 0.001 0.000 0.270 134 L C -1.597 175.102 176.870 -0.285 0.000 0.972 134 L CA -0.727 53.977 54.840 -0.226 0.000 0.836 134 L CB 1.166 43.117 42.059 -0.181 0.000 1.255 134 L HN 0.272 nan 8.230 nan 0.000 0.404 135 Y N 3.377 123.664 120.300 -0.021 0.000 2.323 135 Y HA 0.731 5.281 4.550 0.001 0.000 0.331 135 Y C 0.401 176.402 175.900 0.168 0.000 1.092 135 Y CA -0.409 57.741 58.100 0.084 0.000 1.150 135 Y CB 1.990 40.519 38.460 0.114 0.000 1.200 135 Y HN 0.593 nan 8.280 nan 0.000 0.472 136 A N 2.547 125.601 122.820 0.392 0.000 2.374 136 A HA 0.710 5.030 4.320 0.001 0.000 0.305 136 A C -1.482 176.304 177.584 0.338 0.000 1.053 136 A CA -0.726 51.519 52.037 0.346 0.000 0.726 136 A CB 0.870 19.963 19.000 0.156 0.000 1.229 136 A HN 0.516 nan 8.150 nan 0.000 0.431 137 V N 3.999 124.128 119.914 0.359 0.000 2.406 137 V HA 0.364 4.485 4.120 0.001 0.000 0.272 137 V C -0.029 176.166 176.094 0.169 0.000 1.043 137 V CA 0.018 62.453 62.300 0.225 0.000 0.915 137 V CB 0.693 32.645 31.823 0.216 0.000 0.988 137 V HN 0.729 nan 8.190 nan 0.000 0.466 138 L N 4.752 126.017 121.223 0.070 0.000 2.322 138 L HA 0.715 5.055 4.340 0.001 0.000 0.269 138 L C -0.072 176.937 176.870 0.232 0.000 1.012 138 L CA -0.601 54.288 54.840 0.082 0.000 0.815 138 L CB 1.676 43.583 42.059 -0.252 0.000 1.295 138 L HN 0.558 nan 8.230 nan 0.000 0.438 139 N N 0.208 119.175 118.700 0.445 0.000 2.331 139 N HA 0.255 4.996 4.740 0.001 0.000 0.280 139 N C 0.056 175.851 175.510 0.476 0.000 1.155 139 N CA -0.595 52.740 53.050 0.475 0.000 0.822 139 N CB 2.484 41.118 38.487 0.245 0.000 1.619 139 N HN 0.505 nan 8.380 nan 0.000 0.476 140 R N 0.595 121.242 120.500 0.245 0.000 2.237 140 R HA 0.009 4.349 4.340 0.001 0.000 0.219 140 R C 0.303 176.683 176.300 0.133 0.000 1.080 140 R CA 0.687 56.773 56.100 -0.023 0.000 0.995 140 R CB -0.770 29.394 30.300 -0.227 0.000 0.875 140 R HN 0.512 nan 8.270 nan 0.000 0.462 141 N N 0.900 119.664 118.700 0.107 0.000 2.354 141 N HA 0.029 4.769 4.740 0.001 0.000 0.287 141 N C 0.561 175.936 175.510 -0.225 0.000 1.016 141 N CA -0.134 52.888 53.050 -0.046 0.000 0.871 141 N CB 1.884 40.342 38.487 -0.048 0.000 1.299 141 N HN -0.006 nan 8.380 nan 0.000 0.482 142 K N 1.870 121.839 120.400 -0.717 0.000 2.283 142 K HA -0.000 4.320 4.320 0.001 0.000 0.202 142 K C -0.096 176.321 176.600 -0.306 0.000 1.048 142 K CA 1.181 56.974 56.287 -0.824 0.000 0.948 142 K CB 0.287 31.996 32.500 -1.319 0.000 0.742 142 K HN 0.322 nan 8.250 nan 0.000 0.458 143 D N 1.092 121.367 120.400 -0.209 0.000 2.368 143 D HA 0.044 4.684 4.640 0.001 0.000 0.218 143 D C -0.423 175.851 176.300 -0.044 0.000 1.112 143 D CA 0.258 54.202 54.000 -0.093 0.000 0.834 143 D CB 0.654 41.406 40.800 -0.081 0.000 0.953 143 D HN 0.126 nan 8.370 nan 0.000 0.505 144 T N 1.916 116.449 114.554 -0.035 0.000 2.817 144 T HA 0.184 4.534 4.350 0.001 0.000 0.293 144 T C 0.532 175.247 174.700 0.026 0.000 0.964 144 T CA -0.631 61.469 62.100 -0.000 0.000 1.085 144 T CB 0.984 69.859 68.868 0.012 0.000 0.921 144 T HN -0.028 nan 8.240 nan 0.000 0.502 145 N N 1.689 120.403 118.700 0.023 0.000 2.513 145 N HA 0.379 5.119 4.740 0.001 0.000 0.274 145 N C 0.042 175.557 175.510 0.007 0.000 1.189 145 N CA -0.500 52.571 53.050 0.035 0.000 0.975 145 N CB 0.632 39.135 38.487 0.027 0.000 1.157 145 N HN 0.739 nan 8.380 nan 0.000 0.465 146 A N 0.621 123.437 122.820 -0.007 0.000 2.548 146 A HA 0.410 4.731 4.320 0.001 0.000 0.247 146 A C 0.987 178.465 177.584 -0.177 0.000 1.067 146 A CA 0.116 52.083 52.037 -0.116 0.000 0.757 146 A CB -0.553 18.267 19.000 -0.299 0.000 0.996 146 A HN 0.651 nan 8.150 nan 0.000 0.504 147 G N 1.050 109.770 108.800 -0.133 0.000 2.547 147 G HA2 0.395 4.355 3.960 0.001 0.000 0.291 147 G HA3 0.395 4.355 3.960 0.001 0.000 0.291 147 G C 0.179 174.965 174.900 -0.189 0.000 1.211 147 G CA -0.238 44.789 45.100 -0.123 0.000 0.950 147 G HN 0.613 nan 8.290 nan 0.000 0.504 148 D N -0.485 119.822 120.400 -0.155 0.000 2.182 148 D HA -0.078 4.562 4.640 0.001 0.000 0.201 148 D C 2.281 178.452 176.300 -0.216 0.000 0.986 148 D CA 0.968 54.861 54.000 -0.178 0.000 0.847 148 D CB 0.194 40.921 40.800 -0.122 0.000 0.942 148 D HN 0.431 nan 8.370 nan 0.000 0.467 149 K N 0.225 120.500 120.400 -0.209 0.000 2.025 149 K HA -0.078 4.242 4.320 0.001 0.000 0.207 149 K C 2.244 178.499 176.600 -0.575 0.000 1.049 149 K CA 1.175 57.266 56.287 -0.327 0.000 0.933 149 K CB -0.067 32.313 32.500 -0.200 0.000 0.714 149 K HN 0.148 nan 8.250 nan 0.000 0.438 150 V N -0.533 119.124 119.914 -0.428 0.000 2.548 150 V HA -0.147 3.973 4.120 0.001 0.000 0.249 150 V C 1.781 177.652 176.094 -0.373 0.000 1.055 150 V CA 1.342 63.406 62.300 -0.394 0.000 1.065 150 V CB -0.503 31.227 31.823 -0.153 0.000 0.681 150 V HN 0.134 nan 8.190 nan 0.000 0.462 151 K N 1.326 121.475 120.400 -0.418 0.000 2.147 151 K HA 0.022 4.342 4.320 0.001 0.000 0.205 151 K C 2.292 178.712 176.600 -0.301 0.000 1.049 151 K CA 1.438 57.445 56.287 -0.467 0.000 0.936 151 K CB -0.730 31.452 32.500 -0.530 0.000 0.722 151 K HN 0.618 nan 8.250 nan 0.000 0.446 152 G N 1.148 109.780 108.800 -0.280 0.000 2.422 152 G HA2 -0.264 3.697 3.960 0.001 0.000 0.218 152 G HA3 -0.264 3.697 3.960 0.001 0.000 0.218 152 G C 1.605 176.391 174.900 -0.191 0.000 1.146 152 G CA 0.915 45.888 45.100 -0.211 0.000 0.769 152 G HN 0.346 nan 8.290 nan 0.000 0.547 153 A N 0.202 122.865 122.820 -0.262 0.000 1.902 153 A HA 0.062 4.383 4.320 0.001 0.000 0.217 153 A C 2.612 180.145 177.584 -0.086 0.000 1.181 153 A CA 1.832 53.770 52.037 -0.164 0.000 0.623 153 A CB -0.645 18.250 19.000 -0.174 0.000 0.818 153 A HN 0.254 nan 8.150 nan 0.000 0.443 154 V N -0.276 119.566 119.914 -0.121 0.000 2.287 154 V HA -0.256 3.864 4.120 0.001 0.000 0.248 154 V C 2.747 178.814 176.094 -0.045 0.000 1.053 154 V CA 2.552 64.807 62.300 -0.075 0.000 1.027 154 V CB -1.373 30.370 31.823 -0.133 0.000 0.646 154 V HN 0.603 nan 8.190 nan 0.000 0.447 155 T N 0.439 114.953 114.554 -0.067 0.000 2.720 155 T HA -0.195 4.156 4.350 0.001 0.000 0.268 155 T C 1.987 176.668 174.700 -0.032 0.000 1.037 155 T CA 1.672 63.747 62.100 -0.042 0.000 1.144 155 T CB -0.452 68.381 68.868 -0.058 0.000 0.864 155 T HN 0.585 nan 8.240 nan 0.000 0.444 156 A N 0.973 123.769 122.820 -0.039 0.000 2.067 156 A HA 0.295 4.616 4.320 0.001 0.000 0.219 156 A C 2.257 179.838 177.584 -0.004 0.000 1.158 156 A CA 1.431 53.457 52.037 -0.019 0.000 0.661 156 A CB -0.546 18.444 19.000 -0.017 0.000 0.801 156 A HN 0.497 nan 8.150 nan 0.000 0.452 157 A N -1.461 121.354 122.820 -0.009 0.000 2.379 157 A HA 0.462 4.782 4.320 0.001 0.000 0.236 157 A C 0.973 178.544 177.584 -0.023 0.000 1.272 157 A CA 0.788 52.820 52.037 -0.008 0.000 0.886 157 A CB -0.530 18.460 19.000 -0.017 0.000 0.962 157 A HN 0.912 nan 8.150 nan 0.000 0.504 158 S N -1.888 113.803 115.700 -0.015 0.000 3.672 158 S HA -0.126 4.344 4.470 0.001 0.000 0.319 158 S C -0.222 174.372 174.600 -0.011 0.000 1.151 158 S CA 0.788 58.983 58.200 -0.008 0.000 0.911 158 S CB -1.860 61.340 63.200 -0.001 0.000 0.939 158 S HN 0.389 nan 8.310 nan 0.000 0.524 159 L N 0.954 122.171 121.223 -0.010 0.000 2.332 159 L HA 0.624 4.965 4.340 0.001 0.000 0.269 159 L C 0.483 177.399 176.870 0.076 0.000 1.016 159 L CA -0.263 54.588 54.840 0.019 0.000 0.809 159 L CB 0.742 42.806 42.059 0.008 0.000 1.280 159 L HN 0.060 nan 8.230 nan 0.000 0.447 160 K N 0.904 121.378 120.400 0.124 0.000 2.274 160 K HA 0.223 4.544 4.320 0.001 0.000 0.262 160 K C 0.372 177.124 176.600 0.254 0.000 0.961 160 K CA -0.509 55.861 56.287 0.138 0.000 0.833 160 K CB 1.533 34.084 32.500 0.085 0.000 1.102 160 K HN 0.357 nan 8.250 nan 0.000 0.436 161 F N 2.911 122.868 119.950 0.012 0.000 2.216 161 F HA -0.234 4.293 4.527 0.001 0.000 0.300 161 F C 2.254 178.097 175.800 0.071 0.000 1.085 161 F CA 1.961 59.905 58.000 -0.092 0.000 1.326 161 F CB -0.054 38.809 39.000 -0.229 0.000 1.027 161 F HN 0.623 nan 8.300 nan 0.000 0.497 162 S N -0.751 114.977 115.700 0.048 0.000 2.440 162 S HA -0.208 4.262 4.470 0.001 0.000 0.238 162 S C 1.572 176.143 174.600 -0.049 0.000 1.010 162 S CA 1.489 59.669 58.200 -0.033 0.000 0.972 162 S CB -0.664 62.548 63.200 0.019 0.000 0.774 162 S HN 0.423 nan 8.310 nan 0.000 0.501 163 D N 0.527 120.940 120.400 0.023 0.000 2.317 163 D HA 0.198 4.838 4.640 0.001 0.000 0.211 163 D C -0.031 176.210 176.300 -0.099 0.000 0.966 163 D CA 0.228 54.211 54.000 -0.028 0.000 0.876 163 D CB -0.293 40.492 40.800 -0.025 0.000 0.927 163 D HN 0.374 nan 8.370 nan 0.000 0.519 164 F N 0.455 120.195 119.950 -0.351 0.000 2.450 164 F HA 0.238 4.765 4.527 0.001 0.000 0.339 164 F C 0.923 176.442 175.800 -0.467 0.000 1.146 164 F CA -0.489 57.257 58.000 -0.423 0.000 1.267 164 F CB 0.476 39.138 39.000 -0.564 0.000 1.178 164 F HN -0.312 nan 8.300 nan 0.000 0.585 165 I N 1.096 121.420 120.570 -0.411 0.000 2.412 165 I HA 0.217 4.388 4.170 0.001 0.000 0.296 165 I C 0.017 175.925 176.117 -0.348 0.000 0.987 165 I CA -0.217 60.811 61.300 -0.453 0.000 1.180 165 I CB 1.760 39.368 38.000 -0.653 0.000 1.340 165 I HN 0.482 nan 8.210 nan 0.000 0.455 166 S N 2.239 117.850 115.700 -0.148 0.000 2.601 166 S HA 0.276 4.747 4.470 0.001 0.000 0.271 166 S C 0.983 175.633 174.600 0.083 0.000 1.305 166 S CA -0.090 58.106 58.200 -0.007 0.000 1.022 166 S CB 0.709 63.917 63.200 0.013 0.000 0.940 166 S HN 0.773 nan 8.310 nan 0.000 0.525 167 T N 1.131 115.790 114.554 0.175 0.000 3.069 167 T HA 0.296 4.647 4.350 0.001 0.000 0.252 167 T C 1.261 176.062 174.700 0.169 0.000 1.053 167 T CA -0.142 62.092 62.100 0.223 0.000 0.964 167 T CB -0.045 69.004 68.868 0.301 0.000 1.005 167 T HN 0.601 nan 8.240 nan 0.000 0.532 168 K N 1.201 121.675 120.400 0.123 0.000 2.155 168 K HA -0.008 4.312 4.320 0.001 0.000 0.203 168 K C 1.452 178.100 176.600 0.081 0.000 1.052 168 K CA 1.027 57.372 56.287 0.096 0.000 0.948 168 K CB 0.043 32.586 32.500 0.071 0.000 0.728 168 K HN 0.248 nan 8.250 nan 0.000 0.448 169 D N 0.089 120.533 120.400 0.074 0.000 2.358 169 D HA -0.015 4.626 4.640 0.001 0.000 0.224 169 D C 0.423 176.764 176.300 0.067 0.000 1.123 169 D CA 0.133 54.169 54.000 0.059 0.000 0.833 169 D CB 0.266 41.092 40.800 0.044 0.000 0.946 169 D HN 0.094 nan 8.370 nan 0.000 0.505 170 N N 1.063 119.817 118.700 0.090 0.000 2.280 170 N HA -0.007 4.734 4.740 0.001 0.000 0.192 170 N C -0.250 175.319 175.510 0.099 0.000 1.109 170 N CA 0.123 53.232 53.050 0.099 0.000 0.855 170 N CB 0.065 38.631 38.487 0.132 0.000 0.974 170 N HN -0.072 nan 8.380 nan 0.000 0.482 171 K N -0.431 120.022 120.400 0.089 0.000 3.161 171 K HA -0.171 4.149 4.320 0.001 0.000 0.270 171 K C -0.750 175.919 176.600 0.115 0.000 1.115 171 K CA 0.275 56.615 56.287 0.089 0.000 0.789 171 K CB -2.691 29.860 32.500 0.086 0.000 1.256 171 K HN 0.239 nan 8.250 nan 0.000 0.492 172 c N 1.811 120.454 118.600 0.072 0.000 2.662 172 c HA 0.187 4.757 4.570 0.001 0.000 0.420 172 c C 0.910 174.788 174.090 -0.354 0.000 1.314 172 c CA -0.300 55.976 56.329 -0.089 0.000 1.963 172 c CB 0.128 42.624 42.510 -0.023 0.000 2.686 172 c HN 0.240 nan 8.230 nan 0.000 0.609 173 E N 1.112 120.758 120.200 -0.924 0.000 2.288 173 E HA 0.512 4.863 4.350 0.001 0.000 0.268 173 E C -1.488 174.529 176.600 -0.972 0.000 0.885 173 E CA -0.414 55.510 56.400 -0.793 0.000 0.767 173 E CB 1.948 31.209 29.700 -0.732 0.000 1.220 173 E HN 0.633 nan 8.360 nan 0.000 0.427 174 Y N -0.028 120.144 120.300 -0.213 0.000 2.536 174 Y HA 0.303 4.853 4.550 0.001 0.000 0.347 174 Y C 0.023 175.673 175.900 -0.417 0.000 1.000 174 Y CA -0.960 56.961 58.100 -0.298 0.000 1.051 174 Y CB 1.717 40.148 38.460 -0.049 0.000 1.259 174 Y HN 0.304 nan 8.280 nan 0.000 0.468 175 D N 0.588 120.616 120.400 -0.620 0.000 2.502 175 D HA 0.254 4.895 4.640 0.001 0.000 0.301 175 D C -0.150 176.008 176.300 -0.237 0.000 1.202 175 D CA -0.035 53.759 54.000 -0.343 0.000 0.878 175 D CB -0.257 40.413 40.800 -0.217 0.000 1.062 175 D HN 0.652 nan 8.370 nan 0.000 0.499 176 N N 0.228 118.840 118.700 -0.148 0.000 2.244 176 N HA -0.108 4.632 4.740 0.001 0.000 0.183 176 N C 1.716 177.179 175.510 -0.079 0.000 1.016 176 N CA 0.426 53.399 53.050 -0.128 0.000 0.866 176 N CB 0.598 39.020 38.487 -0.108 0.000 0.980 176 N HN 0.147 nan 8.380 nan 0.000 0.430 177 V N 0.872 120.753 119.914 -0.056 0.000 2.255 177 V HA -0.248 3.873 4.120 0.001 0.000 0.247 177 V C 2.143 178.220 176.094 -0.027 0.000 1.051 177 V CA 1.719 63.996 62.300 -0.038 0.000 1.018 177 V CB -0.463 31.343 31.823 -0.029 0.000 0.641 177 V HN 0.284 nan 8.190 nan 0.000 0.445 178 S N -0.340 115.350 115.700 -0.017 0.000 2.399 178 S HA -0.143 4.328 4.470 0.001 0.000 0.231 178 S C 1.829 176.451 174.600 0.038 0.000 1.022 178 S CA 1.100 59.293 58.200 -0.012 0.000 0.983 178 S CB -0.347 62.836 63.200 -0.028 0.000 0.803 178 S HN 0.322 nan 8.310 nan 0.000 0.480 179 L N 1.866 123.122 121.223 0.055 0.000 2.017 179 L HA -0.015 4.326 4.340 0.001 0.000 0.208 179 L C 2.084 178.973 176.870 0.031 0.000 1.073 179 L CA 1.796 56.677 54.840 0.069 0.000 0.745 179 L CB -0.650 41.404 42.059 -0.008 0.000 0.894 179 L HN 0.197 nan 8.230 nan 0.000 0.432 180 K N -1.743 118.652 120.400 -0.009 0.000 2.167 180 K HA -0.008 4.313 4.320 0.001 0.000 0.203 180 K C 2.156 178.756 176.600 -0.000 0.000 1.052 180 K CA 0.950 57.228 56.287 -0.015 0.000 0.956 180 K CB 0.020 32.496 32.500 -0.039 0.000 0.735 180 K HN 0.169 nan 8.250 nan 0.000 0.451 181 S N 1.541 117.240 115.700 -0.002 0.000 2.399 181 S HA -0.036 4.434 4.470 0.001 0.000 0.231 181 S C 1.836 176.444 174.600 0.012 0.000 1.022 181 S CA 0.908 59.107 58.200 -0.001 0.000 0.983 181 S CB -0.086 63.105 63.200 -0.015 0.000 0.803 181 S HN 0.199 nan 8.310 nan 0.000 0.480 182 L N 0.500 121.739 121.223 0.028 0.000 2.156 182 L HA -0.057 4.283 4.340 0.001 0.000 0.208 182 L C 2.275 179.182 176.870 0.063 0.000 1.095 182 L CA 0.553 55.423 54.840 0.051 0.000 0.770 182 L CB -0.385 41.726 42.059 0.087 0.000 0.914 182 L HN 0.300 nan 8.230 nan 0.000 0.439 183 L N -0.187 121.072 121.223 0.061 0.000 2.005 183 L HA -0.171 4.169 4.340 0.001 0.000 0.207 183 L C 2.716 179.617 176.870 0.051 0.000 1.072 183 L CA 2.570 57.450 54.840 0.067 0.000 0.744 183 L CB -0.812 41.284 42.059 0.061 0.000 0.895 183 L HN 0.400 nan 8.230 nan 0.000 0.433 184 T N -1.922 112.652 114.554 0.034 0.000 2.770 184 T HA -0.119 4.232 4.350 0.001 0.000 0.263 184 T C 1.173 175.887 174.700 0.023 0.000 1.039 184 T CA 0.757 62.872 62.100 0.025 0.000 1.142 184 T CB -0.590 68.285 68.868 0.012 0.000 0.868 184 T HN 0.527 nan 8.240 nan 0.000 0.435 185 K N 0.000 120.413 120.400 0.022 0.000 2.780 185 K HA 0.000 4.320 4.320 0.001 0.000 0.191 185 K CA 0.000 56.299 56.287 0.020 0.000 0.838 185 K CB 0.000 32.509 32.500 0.015 0.000 1.064 185 K HN 0.000 nan 8.250 nan 0.000 0.543