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 2dya_1_A DATA FIRST_RESID 5 DATA SEQUENCE SETERTLVII KPDAVVRGLI GEIISRFEKK GLKIVGMKMI WIDRELAEKH DATA SEQUENCE YEEHREKPFF KALIDYITKT PVVVMVLEGR YAVEVVRKMA GATDPKDAAP DATA SEQUENCE GTIRGDFGLE VSDAICNVIH ASDSKESAER EISLFFKPEE LFEYPRAADW DATA SEQUENCE FYKK 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.498 174.600 -0.169 0.000 1.055 5 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 5 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 6 E N 0.886 120.924 120.200 -0.271 0.000 2.385 6 E HA 0.069 4.418 4.350 -0.001 0.000 0.194 6 E C -0.092 176.211 176.600 -0.495 0.000 1.013 6 E CA 0.457 56.504 56.400 -0.589 0.000 0.866 6 E CB 0.105 29.365 29.700 -0.734 0.000 0.832 6 E HN 0.689 nan 8.360 nan 0.000 0.500 7 T N 2.939 117.324 114.554 -0.281 0.000 2.799 7 T HA 0.086 4.435 4.350 -0.001 0.000 0.296 7 T C -0.031 174.576 174.700 -0.155 0.000 0.947 7 T CA 0.152 62.130 62.100 -0.203 0.000 1.141 7 T CB 0.338 69.118 68.868 -0.146 0.000 0.891 7 T HN 0.192 nan 8.240 nan 0.000 0.533 8 E N 2.755 122.876 120.200 -0.132 0.000 2.416 8 E HA 0.642 4.991 4.350 -0.001 0.000 0.273 8 E C -0.992 175.563 176.600 -0.075 0.000 0.935 8 E CA -1.387 54.962 56.400 -0.085 0.000 0.784 8 E CB 2.034 31.700 29.700 -0.056 0.000 1.301 8 E HN 0.343 nan 8.360 nan 0.000 0.454 9 R N 0.172 120.636 120.500 -0.060 0.000 2.589 9 R HA 0.571 4.910 4.340 -0.001 0.000 0.293 9 R C -0.868 175.405 176.300 -0.046 0.000 0.963 9 R CA -0.725 55.334 56.100 -0.067 0.000 0.905 9 R CB 2.294 32.550 30.300 -0.073 0.000 1.144 9 R HN 0.577 nan 8.270 nan 0.000 0.459 10 T N 1.919 116.436 114.554 -0.062 0.000 2.906 10 T HA 0.354 4.704 4.350 -0.001 0.000 0.295 10 T C -1.487 173.195 174.700 -0.030 0.000 1.061 10 T CA -0.691 61.388 62.100 -0.034 0.000 1.000 10 T CB 1.245 70.081 68.868 -0.053 0.000 1.103 10 T HN 0.209 nan 8.240 nan 0.000 0.486 11 L N 5.143 126.398 121.223 0.052 0.000 2.282 11 L HA 0.737 5.077 4.340 -0.001 0.000 0.288 11 L C -1.155 175.789 176.870 0.123 0.000 1.033 11 L CA -0.405 54.505 54.840 0.116 0.000 0.807 11 L CB 1.034 43.248 42.059 0.258 0.000 1.209 11 L HN 0.482 nan 8.230 nan 0.000 0.423 12 V N 6.498 126.444 119.914 0.054 0.000 2.680 12 V HA 0.526 4.646 4.120 -0.001 0.000 0.309 12 V C 0.019 176.150 176.094 0.063 0.000 1.052 12 V CA -0.599 61.737 62.300 0.061 0.000 0.908 12 V CB 2.449 34.229 31.823 -0.073 0.000 1.001 12 V HN 0.601 nan 8.190 nan 0.000 0.431 13 I N 4.931 125.566 120.570 0.108 0.000 2.418 13 I HA 0.454 4.623 4.170 -0.001 0.000 0.287 13 I C -0.549 175.591 176.117 0.038 0.000 1.008 13 I CA -0.413 60.870 61.300 -0.029 0.000 1.104 13 I CB 1.948 39.855 38.000 -0.156 0.000 1.264 13 I HN 0.428 nan 8.210 nan 0.000 0.438 14 I N 7.116 127.686 120.570 0.000 0.000 2.294 14 I HA 0.146 4.316 4.170 -0.001 0.000 0.295 14 I C 0.508 176.599 176.117 -0.042 0.000 1.098 14 I CA -0.367 60.947 61.300 0.023 0.000 1.277 14 I CB 0.093 38.105 38.000 0.019 0.000 1.434 14 I HN 0.487 nan 8.210 nan 0.000 0.498 15 K N 7.254 127.643 120.400 -0.019 0.000 2.336 15 K HA 0.058 4.377 4.320 -0.001 0.000 0.262 15 K C -1.509 175.032 176.600 -0.098 0.000 0.992 15 K CA -1.096 55.132 56.287 -0.099 0.000 0.927 15 K CB 0.141 32.600 32.500 -0.067 0.000 0.956 15 K HN 0.216 nan 8.250 nan 0.000 0.495 16 P HA -0.267 nan 4.420 nan 0.000 0.216 16 P C 0.619 177.913 177.300 -0.010 0.000 1.154 16 P CA 1.605 64.637 63.100 -0.114 0.000 0.865 16 P CB 0.047 31.678 31.700 -0.116 0.000 0.789 17 D N -0.440 120.030 120.400 0.116 0.000 2.144 17 D HA -0.145 4.494 4.640 -0.001 0.000 0.199 17 D C 1.797 178.112 176.300 0.025 0.000 0.984 17 D CA 1.622 55.684 54.000 0.104 0.000 0.834 17 D CB -1.052 39.854 40.800 0.176 0.000 0.955 17 D HN 0.140 nan 8.370 nan 0.000 0.465 18 A N 1.037 123.867 122.820 0.016 0.000 1.898 18 A HA -0.021 4.299 4.320 -0.001 0.000 0.216 18 A C 2.655 180.194 177.584 -0.075 0.000 1.181 18 A CA 1.329 53.343 52.037 -0.039 0.000 0.620 18 A CB -0.760 18.229 19.000 -0.018 0.000 0.819 18 A HN 0.176 nan 8.150 nan 0.000 0.442 19 V N -0.345 119.523 119.914 -0.075 0.000 2.261 19 V HA -0.232 3.888 4.120 -0.001 0.000 0.246 19 V C 2.570 178.608 176.094 -0.093 0.000 1.047 19 V CA 2.036 64.277 62.300 -0.098 0.000 1.015 19 V CB -0.844 30.897 31.823 -0.137 0.000 0.642 19 V HN 0.356 nan 8.190 nan 0.000 0.446 20 V N -0.028 119.837 119.914 -0.082 0.000 2.392 20 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 20 V C 2.387 178.445 176.094 -0.060 0.000 1.059 20 V CA 2.016 64.276 62.300 -0.067 0.000 1.051 20 V CB -0.801 30.995 31.823 -0.046 0.000 0.658 20 V HN 0.490 nan 8.190 nan 0.000 0.455 21 R N 0.006 120.468 120.500 -0.064 0.000 2.313 21 R HA 0.214 4.554 4.340 -0.001 0.000 0.199 21 R C 1.438 177.679 176.300 -0.099 0.000 0.958 21 R CA 0.611 56.666 56.100 -0.074 0.000 1.047 21 R CB -0.082 30.170 30.300 -0.079 0.000 0.955 21 R HN 0.572 nan 8.270 nan 0.000 0.481 22 G N 1.343 110.083 108.800 -0.100 0.000 2.272 22 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.280 22 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.280 22 G C 0.300 175.112 174.900 -0.147 0.000 1.067 22 G CA -0.112 44.926 45.100 -0.104 0.000 0.902 22 G HN 0.322 nan 8.290 nan 0.000 0.500 23 L N -0.686 120.426 121.223 -0.186 0.000 2.728 23 L HA 0.345 4.685 4.340 -0.001 0.000 0.238 23 L C 2.621 179.376 176.870 -0.192 0.000 1.143 23 L CA -0.381 54.287 54.840 -0.287 0.000 0.937 23 L CB -0.138 41.638 42.059 -0.472 0.000 1.225 23 L HN 0.362 nan 8.230 nan 0.000 0.507 24 I N 0.841 121.344 120.570 -0.112 0.000 2.118 24 I HA -0.266 3.904 4.170 -0.001 0.000 0.241 24 I C 2.608 178.705 176.117 -0.034 0.000 1.070 24 I CA 1.939 63.206 61.300 -0.055 0.000 1.327 24 I CB -0.688 37.288 38.000 -0.041 0.000 1.034 24 I HN 0.352 nan 8.210 nan 0.000 0.405 25 G N 0.335 109.108 108.800 -0.044 0.000 2.418 25 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 25 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 25 G C 1.495 176.381 174.900 -0.024 0.000 1.158 25 G CA 0.660 45.746 45.100 -0.022 0.000 0.771 25 G HN 0.471 nan 8.290 nan 0.000 0.545 26 E N 0.164 120.329 120.200 -0.059 0.000 2.077 26 E HA -0.068 4.281 4.350 -0.001 0.000 0.193 26 E C 2.496 179.098 176.600 0.003 0.000 0.989 26 E CA 0.679 57.064 56.400 -0.025 0.000 0.800 26 E CB -0.160 29.489 29.700 -0.084 0.000 0.746 26 E HN 0.487 nan 8.360 nan 0.000 0.452 27 I N 1.153 121.708 120.570 -0.025 0.000 2.179 27 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 27 I C 2.466 178.491 176.117 -0.152 0.000 1.088 27 I CA 1.086 62.354 61.300 -0.053 0.000 1.357 27 I CB -0.251 37.764 38.000 0.025 0.000 1.051 27 I HN 0.085 nan 8.210 nan 0.000 0.409 28 I N 0.191 120.776 120.570 0.024 0.000 2.208 28 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 28 I C 2.608 178.766 176.117 0.068 0.000 1.097 28 I CA 1.300 62.684 61.300 0.140 0.000 1.363 28 I CB -0.329 37.745 38.000 0.123 0.000 1.051 28 I HN 0.169 nan 8.210 nan 0.000 0.413 29 S N 0.359 116.061 115.700 0.005 0.000 2.382 29 S HA -0.144 4.325 4.470 -0.001 0.000 0.228 29 S C 2.009 176.583 174.600 -0.042 0.000 1.027 29 S CA 1.078 59.279 58.200 0.002 0.000 0.991 29 S CB -0.247 62.954 63.200 0.002 0.000 0.823 29 S HN 0.382 nan 8.310 nan 0.000 0.469 30 R N 0.008 120.412 120.500 -0.161 0.000 2.105 30 R HA -0.075 4.264 4.340 -0.001 0.000 0.239 30 R C 1.846 178.038 176.300 -0.180 0.000 1.135 30 R CA 1.372 57.330 56.100 -0.236 0.000 0.967 30 R CB -0.490 29.565 30.300 -0.408 0.000 0.861 30 R HN 0.397 nan 8.270 nan 0.000 0.442 31 F N 1.166 121.136 119.950 0.033 0.000 2.128 31 F HA -0.053 4.474 4.527 -0.001 0.000 0.295 31 F C 2.284 178.092 175.800 0.015 0.000 1.100 31 F CA 0.895 58.907 58.000 0.021 0.000 1.260 31 F CB -0.706 38.309 39.000 0.025 0.000 1.009 31 F HN -0.004 nan 8.300 nan 0.000 0.476 32 E N 0.036 120.353 120.200 0.195 0.000 2.085 32 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 32 E C 2.023 178.667 176.600 0.073 0.000 0.994 32 E CA 1.239 57.711 56.400 0.120 0.000 0.801 32 E CB -0.157 29.602 29.700 0.098 0.000 0.743 32 E HN 0.056 nan 8.360 nan 0.000 0.453 33 K N 1.280 121.709 120.400 0.049 0.000 2.211 33 K HA -0.136 4.183 4.320 -0.001 0.000 0.203 33 K C 1.806 178.418 176.600 0.020 0.000 1.050 33 K CA 1.008 57.309 56.287 0.022 0.000 0.945 33 K CB 0.038 32.539 32.500 0.001 0.000 0.732 33 K HN -0.164 nan 8.250 nan 0.000 0.451 34 K N -1.084 119.341 120.400 0.041 0.000 2.288 34 K HA 0.008 4.328 4.320 -0.001 0.000 0.201 34 K C 0.784 177.395 176.600 0.017 0.000 1.048 34 K CA 1.295 57.605 56.287 0.038 0.000 0.956 34 K CB 0.101 32.653 32.500 0.087 0.000 0.746 34 K HN 0.244 nan 8.250 nan 0.000 0.461 35 G N -0.546 108.268 108.800 0.024 0.000 2.168 35 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.197 35 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.197 35 G C -0.258 174.632 174.900 -0.016 0.000 0.997 35 G CA 0.036 45.129 45.100 -0.010 0.000 0.658 35 G HN 0.158 nan 8.290 nan 0.000 0.513 36 L N 0.746 121.987 121.223 0.029 0.000 2.397 36 L HA 0.461 4.800 4.340 -0.001 0.000 0.271 36 L C 0.820 177.697 176.870 0.010 0.000 1.148 36 L CA -0.230 54.616 54.840 0.009 0.000 0.825 36 L CB 1.113 43.197 42.059 0.043 0.000 1.117 36 L HN 0.140 nan 8.230 nan 0.000 0.456 37 K N 3.569 123.946 120.400 -0.038 0.000 2.206 37 K HA 0.460 4.780 4.320 -0.001 0.000 0.264 37 K C -0.745 175.850 176.600 -0.008 0.000 0.967 37 K CA -0.607 55.659 56.287 -0.036 0.000 0.844 37 K CB 0.999 33.413 32.500 -0.145 0.000 1.099 37 K HN 0.476 nan 8.250 nan 0.000 0.441 38 I N 6.069 126.691 120.570 0.086 0.000 2.363 38 I HA -0.002 4.168 4.170 -0.001 0.000 0.292 38 I C 1.140 177.370 176.117 0.189 0.000 1.075 38 I CA -0.347 61.013 61.300 0.100 0.000 1.333 38 I CB 1.010 39.092 38.000 0.136 0.000 1.415 38 I HN 0.512 nan 8.210 nan 0.000 0.502 39 V N 2.675 122.635 119.914 0.077 0.000 3.578 39 V HA 0.575 4.694 4.120 -0.001 0.000 0.290 39 V C 0.624 176.735 176.094 0.029 0.000 1.376 39 V CA 0.120 62.502 62.300 0.137 0.000 1.083 39 V CB -0.040 31.779 31.823 -0.005 0.000 0.911 39 V HN 0.775 nan 8.190 nan 0.000 0.433 40 G N 0.107 108.857 108.800 -0.084 0.000 2.691 40 G HA2 0.627 4.587 3.960 -0.001 0.000 0.298 40 G HA3 0.627 4.587 3.960 -0.001 0.000 0.298 40 G C -1.567 173.245 174.900 -0.147 0.000 1.471 40 G CA -0.289 44.655 45.100 -0.261 0.000 0.912 40 G HN 0.448 nan 8.290 nan 0.000 0.553 41 M N 1.502 121.192 119.600 0.149 0.000 2.569 41 M HA 0.603 5.082 4.480 -0.001 0.000 0.287 41 M C -2.217 174.268 176.300 0.308 0.000 1.130 41 M CA -0.764 54.700 55.300 0.274 0.000 0.885 41 M CB 2.215 34.902 32.600 0.145 0.000 1.759 41 M HN 0.868 nan 8.290 nan 0.000 0.515 42 K N 3.532 124.066 120.400 0.223 0.000 2.622 42 K HA 0.398 4.717 4.320 -0.001 0.000 0.273 42 K C -1.970 174.632 176.600 0.004 0.000 0.957 42 K CA -0.983 55.364 56.287 0.100 0.000 0.861 42 K CB 1.872 34.423 32.500 0.084 0.000 1.405 42 K HN 0.827 nan 8.250 nan 0.000 0.406 43 M N 5.004 124.600 119.600 -0.007 0.000 2.146 43 M HA 0.456 4.936 4.480 -0.001 0.000 0.357 43 M C -0.845 175.430 176.300 -0.042 0.000 1.261 43 M CA -0.415 54.858 55.300 -0.045 0.000 1.106 43 M CB 0.405 32.982 32.600 -0.038 0.000 1.612 43 M HN 0.727 nan 8.290 nan 0.000 0.470 44 I N 1.467 121.996 120.570 -0.068 0.000 3.191 44 I HA 0.613 4.783 4.170 -0.001 0.000 0.313 44 I C -1.976 174.169 176.117 0.046 0.000 1.193 44 I CA -0.845 60.451 61.300 -0.007 0.000 0.968 44 I CB 2.069 40.041 38.000 -0.047 0.000 1.262 44 I HN 0.814 nan 8.210 nan 0.000 0.456 45 W N 4.955 126.222 121.300 -0.055 0.000 2.391 45 W HA 0.588 5.247 4.660 -0.001 0.000 0.312 45 W C -1.069 175.432 176.519 -0.030 0.000 1.003 45 W CA -1.575 55.743 57.345 -0.044 0.000 1.375 45 W CB 1.016 30.459 29.460 -0.030 0.000 1.253 45 W HN 0.411 nan 8.180 nan 0.000 0.416 46 I N 6.378 127.145 120.570 0.327 0.000 2.648 46 I HA -0.084 4.085 4.170 -0.001 0.000 0.284 46 I C 0.863 177.106 176.117 0.210 0.000 1.153 46 I CA 0.461 61.892 61.300 0.218 0.000 1.426 46 I CB 0.466 38.555 38.000 0.148 0.000 1.381 46 I HN 0.316 nan 8.210 nan 0.000 0.571 47 D N 5.697 126.160 120.400 0.105 0.000 2.387 47 D HA 0.249 4.889 4.640 -0.001 0.000 0.255 47 D C 0.814 177.146 176.300 0.053 0.000 1.081 47 D CA -0.788 53.239 54.000 0.044 0.000 0.994 47 D CB 0.730 41.524 40.800 -0.011 0.000 1.127 47 D HN 0.337 nan 8.370 nan 0.000 0.513 48 R N -0.068 120.451 120.500 0.033 0.000 2.103 48 R HA -0.210 4.130 4.340 -0.001 0.000 0.242 48 R C 1.918 178.246 176.300 0.046 0.000 1.142 48 R CA 1.832 57.953 56.100 0.035 0.000 0.960 48 R CB -0.335 29.976 30.300 0.018 0.000 0.858 48 R HN 0.723 nan 8.270 nan 0.000 0.439 49 E N 0.901 121.121 120.200 0.033 0.000 2.038 49 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 49 E C 1.979 178.599 176.600 0.033 0.000 1.000 49 E CA 1.185 57.605 56.400 0.034 0.000 0.803 49 E CB -0.039 29.668 29.700 0.012 0.000 0.750 49 E HN 0.150 nan 8.360 nan 0.000 0.448 50 L N 0.787 122.021 121.223 0.018 0.000 2.093 50 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 50 L C 2.258 179.148 176.870 0.034 0.000 1.085 50 L CA 2.106 56.938 54.840 -0.014 0.000 0.755 50 L CB -0.722 41.327 42.059 -0.016 0.000 0.904 50 L HN 0.204 nan 8.230 nan 0.000 0.435 51 A N -0.693 122.182 122.820 0.093 0.000 1.902 51 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 51 A C 2.162 179.875 177.584 0.215 0.000 1.181 51 A CA 1.875 54.005 52.037 0.155 0.000 0.623 51 A CB -0.626 18.460 19.000 0.144 0.000 0.818 51 A HN 0.618 nan 8.150 nan 0.000 0.443 52 E N -0.255 120.057 120.200 0.187 0.000 2.150 52 E HA -0.161 4.188 4.350 -0.001 0.000 0.193 52 E C 1.987 178.742 176.600 0.258 0.000 0.985 52 E CA 1.128 57.718 56.400 0.316 0.000 0.814 52 E CB -0.118 29.771 29.700 0.315 0.000 0.752 52 E HN 0.603 nan 8.360 nan 0.000 0.466 53 K N -0.045 120.431 120.400 0.126 0.000 2.057 53 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 53 K C 2.163 178.781 176.600 0.030 0.000 1.050 53 K CA 1.254 57.569 56.287 0.047 0.000 0.935 53 K CB -0.210 32.273 32.500 -0.028 0.000 0.715 53 K HN 0.136 nan 8.250 nan 0.000 0.439 54 H N -0.275 118.747 119.070 -0.081 0.000 2.321 54 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 54 H C 0.436 175.699 175.328 -0.109 0.000 1.087 54 H CA 1.624 57.566 56.048 -0.177 0.000 1.319 54 H CB 0.048 29.647 29.762 -0.272 0.000 1.379 54 H HN 0.118 nan 8.280 nan 0.000 0.501 55 Y N 1.539 121.899 120.300 0.100 0.000 2.801 55 Y HA 0.127 4.676 4.550 -0.001 0.000 0.340 55 Y C 1.500 177.525 175.900 0.208 0.000 1.088 55 Y CA -0.029 58.181 58.100 0.183 0.000 1.444 55 Y CB -0.477 38.238 38.460 0.424 0.000 1.251 55 Y HN 0.557 nan 8.280 nan 0.000 0.522 56 E N 0.039 120.338 120.200 0.165 0.000 2.130 56 E HA -0.315 4.034 4.350 -0.001 0.000 0.196 56 E C 1.437 177.977 176.600 -0.100 0.000 0.998 56 E CA 1.844 58.265 56.400 0.036 0.000 0.806 56 E CB -0.431 29.260 29.700 -0.015 0.000 0.738 56 E HN 0.729 nan 8.360 nan 0.000 0.459 57 E N 0.592 120.694 120.200 -0.163 0.000 2.331 57 E HA -0.214 4.136 4.350 -0.001 0.000 0.199 57 E C 1.212 177.589 176.600 -0.371 0.000 1.008 57 E CA 1.158 57.383 56.400 -0.291 0.000 0.843 57 E CB -0.280 29.205 29.700 -0.360 0.000 0.761 57 E HN 0.506 nan 8.360 nan 0.000 0.507 58 H N 0.033 119.094 119.070 -0.015 0.000 2.586 58 H HA 0.225 4.781 4.556 -0.000 0.000 0.273 58 H C 1.549 176.564 175.328 -0.522 0.000 0.997 58 H CA 0.046 56.019 56.048 -0.125 0.000 1.177 58 H CB 0.166 29.975 29.762 0.079 0.000 1.471 58 H HN 0.179 nan 8.280 nan 0.000 0.538 59 R N 1.297 121.302 120.500 -0.825 0.000 2.139 59 R HA -0.127 4.213 4.340 -0.001 0.000 0.243 59 R C 0.798 176.632 176.300 -0.776 0.000 1.145 59 R CA 1.255 56.446 56.100 -1.514 0.000 0.976 59 R CB 0.300 30.076 30.300 -0.874 0.000 0.866 59 R HN 0.161 nan 8.270 nan 0.000 0.449 60 E N 0.366 120.315 120.200 -0.418 0.000 2.465 60 E HA 0.046 4.395 4.350 -0.001 0.000 0.191 60 E C -0.340 176.146 176.600 -0.189 0.000 1.053 60 E CA 0.311 56.568 56.400 -0.239 0.000 0.869 60 E CB 0.520 30.124 29.700 -0.159 0.000 0.977 60 E HN 0.327 nan 8.360 nan 0.000 0.483 61 K N 0.721 120.962 120.400 -0.265 0.000 2.098 61 K HA 0.233 4.552 4.320 -0.001 0.000 0.258 61 K C -1.781 174.657 176.600 -0.270 0.000 0.973 61 K CA -1.886 54.215 56.287 -0.309 0.000 0.898 61 K CB 1.074 33.197 32.500 -0.628 0.000 1.057 61 K HN -0.304 nan 8.250 nan 0.000 0.447 62 P HA -0.175 nan 4.420 nan 0.000 0.216 62 P C 0.622 177.947 177.300 0.041 0.000 1.150 62 P CA 1.252 64.352 63.100 0.000 0.000 0.837 62 P CB 0.027 31.779 31.700 0.087 0.000 0.786 63 F N -4.078 115.914 119.950 0.070 0.000 2.773 63 F HA 0.281 4.808 4.527 -0.001 0.000 0.304 63 F C 1.662 177.511 175.800 0.082 0.000 1.129 63 F CA -0.690 57.336 58.000 0.043 0.000 1.378 63 F CB -1.289 37.701 39.000 -0.016 0.000 1.095 63 F HN -0.228 nan 8.300 nan 0.000 0.565 64 F N 2.398 122.146 119.950 -0.337 0.000 2.025 64 F HA -0.187 4.339 4.527 -0.001 0.000 0.297 64 F C 2.646 178.445 175.800 -0.001 0.000 1.132 64 F CA 2.277 60.166 58.000 -0.185 0.000 1.191 64 F CB -0.641 38.260 39.000 -0.165 0.000 0.963 64 F HN 0.085 nan 8.300 nan 0.000 0.481 65 K N 0.169 120.543 120.400 -0.044 0.000 2.044 65 K HA -0.240 4.079 4.320 -0.001 0.000 0.210 65 K C 2.157 178.714 176.600 -0.071 0.000 1.049 65 K CA 1.636 57.857 56.287 -0.109 0.000 0.927 65 K CB -0.598 31.912 32.500 0.016 0.000 0.713 65 K HN 0.350 nan 8.250 nan 0.000 0.443 66 A N 1.140 123.971 122.820 0.018 0.000 1.972 66 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 66 A C 2.002 179.637 177.584 0.085 0.000 1.169 66 A CA 1.301 53.371 52.037 0.056 0.000 0.635 66 A CB -0.476 18.570 19.000 0.077 0.000 0.810 66 A HN 0.430 nan 8.150 nan 0.000 0.446 67 L N -0.362 120.903 121.223 0.069 0.000 2.109 67 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 67 L C 1.948 178.845 176.870 0.045 0.000 1.086 67 L CA 1.525 56.419 54.840 0.090 0.000 0.760 67 L CB -0.334 41.729 42.059 0.005 0.000 0.910 67 L HN 0.310 nan 8.230 nan 0.000 0.437 68 I N -0.217 120.286 120.570 -0.112 0.000 2.353 68 I HA -0.186 3.984 4.170 -0.001 0.000 0.248 68 I C 2.009 178.141 176.117 0.025 0.000 1.119 68 I CA 0.967 62.217 61.300 -0.083 0.000 1.417 68 I CB -1.392 36.444 38.000 -0.274 0.000 1.078 68 I HN 0.301 nan 8.210 nan 0.000 0.421 69 D N 0.207 120.631 120.400 0.041 0.000 2.117 69 D HA -0.233 4.406 4.640 -0.001 0.000 0.197 69 D C 2.082 178.478 176.300 0.161 0.000 0.987 69 D CA 1.208 55.261 54.000 0.089 0.000 0.829 69 D CB -0.421 40.426 40.800 0.079 0.000 0.961 69 D HN 0.333 nan 8.370 nan 0.000 0.460 70 Y N 1.578 121.899 120.300 0.035 0.000 2.114 70 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 70 Y C 2.142 178.084 175.900 0.069 0.000 1.143 70 Y CA 0.821 58.947 58.100 0.044 0.000 1.135 70 Y CB -0.719 37.758 38.460 0.028 0.000 0.980 70 Y HN -0.125 nan 8.280 nan 0.000 0.499 71 I N 0.474 120.946 120.570 -0.164 0.000 2.756 71 I HA -0.159 4.011 4.170 -0.001 0.000 0.262 71 I C 1.860 177.940 176.117 -0.062 0.000 1.225 71 I CA 2.011 63.172 61.300 -0.230 0.000 1.472 71 I CB -0.488 37.535 38.000 0.039 0.000 1.094 71 I HN 0.513 nan 8.210 nan 0.000 0.454 72 T N -3.841 110.748 114.554 0.058 0.000 3.092 72 T HA 0.110 4.460 4.350 -0.001 0.000 0.258 72 T C 1.692 176.568 174.700 0.294 0.000 1.031 72 T CA -0.163 62.051 62.100 0.189 0.000 0.925 72 T CB -0.184 68.794 68.868 0.183 0.000 1.036 72 T HN 0.232 nan 8.240 nan 0.000 0.544 73 K N 1.915 122.406 120.400 0.152 0.000 2.026 73 K HA -0.054 4.265 4.320 -0.001 0.000 0.208 73 K C 1.002 177.670 176.600 0.114 0.000 1.048 73 K CA 1.643 58.030 56.287 0.167 0.000 0.929 73 K CB -0.052 32.524 32.500 0.126 0.000 0.713 73 K HN 0.634 nan 8.250 nan 0.000 0.439 74 T N -3.016 111.399 114.554 -0.231 0.000 2.778 74 T HA 0.433 4.783 4.350 -0.001 0.000 0.293 74 T C -2.938 171.061 174.700 -1.168 0.000 1.144 74 T CA -2.095 59.525 62.100 -0.800 0.000 1.010 74 T CB 1.925 70.511 68.868 -0.469 0.000 1.325 74 T HN -0.237 nan 8.240 nan 0.000 0.515 75 P HA 0.403 nan 4.420 nan 0.000 0.271 75 P C -0.510 176.527 177.300 -0.438 0.000 1.233 75 P CA -0.410 62.205 63.100 -0.810 0.000 0.789 75 P CB 0.476 31.853 31.700 -0.538 0.000 0.951 76 V N -1.648 118.090 119.914 -0.294 0.000 3.158 76 V HA 0.681 4.801 4.120 -0.001 0.000 0.311 76 V C -0.877 175.110 176.094 -0.179 0.000 1.181 76 V CA -0.989 61.174 62.300 -0.227 0.000 1.054 76 V CB 2.082 33.759 31.823 -0.243 0.000 1.085 76 V HN 0.121 nan 8.190 nan 0.000 0.446 77 V N 2.070 121.898 119.914 -0.143 0.000 2.376 77 V HA 0.571 4.690 4.120 -0.001 0.000 0.287 77 V C -0.063 175.967 176.094 -0.108 0.000 1.015 77 V CA -0.299 61.945 62.300 -0.093 0.000 0.834 77 V CB 1.339 33.142 31.823 -0.033 0.000 1.001 77 V HN 1.022 nan 8.190 nan 0.000 0.428 78 V N 4.387 124.219 119.914 -0.137 0.000 2.472 78 V HA 0.858 4.977 4.120 -0.001 0.000 0.290 78 V C -0.325 175.879 176.094 0.184 0.000 1.037 78 V CA -0.503 61.714 62.300 -0.139 0.000 0.908 78 V CB 1.374 32.897 31.823 -0.500 0.000 0.985 78 V HN 0.982 nan 8.190 nan 0.000 0.454 79 M N 3.663 123.354 119.600 0.152 0.000 2.520 79 M HA 0.857 5.337 4.480 -0.001 0.000 0.283 79 M C -1.978 174.288 176.300 -0.057 0.000 1.237 79 M CA -0.772 54.581 55.300 0.088 0.000 0.885 79 M CB 2.377 35.004 32.600 0.045 0.000 1.727 79 M HN 0.343 nan 8.290 nan 0.000 0.468 80 V N 3.144 122.924 119.914 -0.223 0.000 2.417 80 V HA 0.546 4.665 4.120 -0.001 0.000 0.291 80 V C -0.485 175.502 176.094 -0.178 0.000 1.024 80 V CA -0.539 61.625 62.300 -0.227 0.000 0.861 80 V CB 1.541 33.144 31.823 -0.365 0.000 0.985 80 V HN 0.750 nan 8.190 nan 0.000 0.436 81 L N 4.333 125.448 121.223 -0.180 0.000 2.307 81 L HA 0.641 4.980 4.340 -0.001 0.000 0.284 81 L C -0.040 176.745 176.870 -0.142 0.000 1.023 81 L CA -0.260 54.471 54.840 -0.182 0.000 0.810 81 L CB 1.872 43.743 42.059 -0.313 0.000 1.231 81 L HN 0.664 nan 8.230 nan 0.000 0.423 82 E N 1.678 121.806 120.200 -0.118 0.000 2.199 82 E HA 0.770 5.120 4.350 -0.001 0.000 0.269 82 E C -0.655 175.880 176.600 -0.109 0.000 0.899 82 E CA -0.534 55.799 56.400 -0.112 0.000 0.772 82 E CB 2.201 31.833 29.700 -0.115 0.000 1.155 82 E HN 0.736 nan 8.360 nan 0.000 0.408 83 G N 2.390 111.124 108.800 -0.110 0.000 2.316 83 G HA2 0.059 4.018 3.960 -0.001 0.000 0.296 83 G HA3 0.059 4.018 3.960 -0.001 0.000 0.296 83 G C -1.405 173.417 174.900 -0.130 0.000 1.399 83 G CA -1.118 43.912 45.100 -0.118 0.000 0.833 83 G HN 0.579 nan 8.290 nan 0.000 0.565 84 R N 0.082 120.491 120.500 -0.153 0.000 2.473 84 R HA 0.188 4.528 4.340 -0.001 0.000 0.315 84 R C -0.141 176.107 176.300 -0.087 0.000 0.972 84 R CA 0.205 56.181 56.100 -0.207 0.000 1.047 84 R CB -0.481 29.719 30.300 -0.166 0.000 0.932 84 R HN 0.878 nan 8.270 nan 0.000 0.411 85 Y N 1.357 121.628 120.300 -0.048 0.000 3.225 85 Y HA -0.345 4.205 4.550 -0.001 0.000 0.211 85 Y C 1.383 177.260 175.900 -0.038 0.000 1.223 85 Y CA 0.695 58.773 58.100 -0.037 0.000 1.284 85 Y CB -2.219 36.224 38.460 -0.029 0.000 1.367 85 Y HN 0.828 nan 8.280 nan 0.000 0.566 86 A N -0.822 122.020 122.820 0.036 0.000 1.948 86 A HA -0.184 4.136 4.320 -0.001 0.000 0.220 86 A C 2.140 179.728 177.584 0.008 0.000 1.177 86 A CA 2.331 54.367 52.037 -0.002 0.000 0.636 86 A CB -0.748 18.218 19.000 -0.057 0.000 0.815 86 A HN 0.412 nan 8.150 nan 0.000 0.449 87 V N 1.044 120.974 119.914 0.028 0.000 2.220 87 V HA -0.332 3.788 4.120 -0.001 0.000 0.246 87 V C 2.633 178.745 176.094 0.030 0.000 1.049 87 V CA 2.458 64.772 62.300 0.023 0.000 1.003 87 V CB -1.108 30.737 31.823 0.037 0.000 0.634 87 V HN 0.930 nan 8.190 nan 0.000 0.444 88 E N 0.259 120.489 120.200 0.049 0.000 2.150 88 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 88 E C 2.078 178.696 176.600 0.030 0.000 0.985 88 E CA 1.624 58.040 56.400 0.027 0.000 0.814 88 E CB -0.396 29.305 29.700 0.001 0.000 0.752 88 E HN 0.399 nan 8.360 nan 0.000 0.466 89 V N 1.424 121.367 119.914 0.049 0.000 2.307 89 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 89 V C 2.495 178.632 176.094 0.072 0.000 1.045 89 V CA 1.509 63.842 62.300 0.055 0.000 1.024 89 V CB -0.198 31.664 31.823 0.066 0.000 0.651 89 V HN 0.215 nan 8.190 nan 0.000 0.449 90 V N -0.174 119.777 119.914 0.062 0.000 2.407 90 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 90 V C 2.703 178.855 176.094 0.097 0.000 1.055 90 V CA 1.682 64.042 62.300 0.099 0.000 1.049 90 V CB -0.796 31.003 31.823 -0.041 0.000 0.662 90 V HN 0.431 nan 8.190 nan 0.000 0.455 91 R N 0.243 120.771 120.500 0.046 0.000 2.096 91 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 91 R C 2.310 178.635 176.300 0.042 0.000 1.127 91 R CA 1.498 57.619 56.100 0.035 0.000 0.968 91 R CB -0.528 29.783 30.300 0.019 0.000 0.861 91 R HN 0.501 nan 8.270 nan 0.000 0.440 92 K N 0.405 120.828 120.400 0.039 0.000 2.057 92 K HA -0.051 4.268 4.320 -0.001 0.000 0.206 92 K C 2.177 178.797 176.600 0.034 0.000 1.050 92 K CA 1.206 57.510 56.287 0.028 0.000 0.935 92 K CB 0.025 32.537 32.500 0.020 0.000 0.715 92 K HN 0.056 nan 8.250 nan 0.000 0.439 93 M N 0.021 119.661 119.600 0.067 0.000 2.229 93 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 93 M C 2.246 178.578 176.300 0.052 0.000 1.063 93 M CA 1.419 56.758 55.300 0.065 0.000 1.114 93 M CB -0.130 32.557 32.600 0.146 0.000 1.387 93 M HN 0.257 nan 8.290 nan 0.000 0.420 94 A N 0.242 123.116 122.820 0.089 0.000 1.855 94 A HA 0.323 4.642 4.320 -0.001 0.000 0.215 94 A C 1.374 178.980 177.584 0.037 0.000 1.191 94 A CA 1.487 53.573 52.037 0.082 0.000 0.613 94 A CB -0.947 18.112 19.000 0.099 0.000 0.829 94 A HN 0.565 nan 8.150 nan 0.000 0.442 95 G N -2.691 106.125 108.800 0.027 0.000 2.655 95 G HA2 0.414 4.374 3.960 -0.001 0.000 0.680 95 G HA3 0.414 4.374 3.960 -0.001 0.000 0.680 95 G C 0.110 175.019 174.900 0.015 0.000 1.302 95 G CA -0.383 44.723 45.100 0.009 0.000 0.872 95 G HN 1.758 nan 8.290 nan 0.000 0.540 96 A N -0.408 122.414 122.820 0.004 0.000 2.555 96 A HA 0.524 4.843 4.320 -0.001 0.000 0.233 96 A C 1.882 179.470 177.584 0.007 0.000 1.060 96 A CA 1.660 53.699 52.037 0.004 0.000 0.759 96 A CB -0.142 18.854 19.000 -0.007 0.000 0.995 96 A HN 1.836 nan 8.150 nan 0.000 0.506 97 T N 0.745 115.302 114.554 0.005 0.000 2.665 97 T HA -0.134 4.216 4.350 -0.001 0.000 0.268 97 T C 0.796 175.481 174.700 -0.026 0.000 1.035 97 T CA 1.890 63.989 62.100 -0.002 0.000 1.151 97 T CB -0.245 68.609 68.868 -0.024 0.000 0.862 97 T HN 0.785 nan 8.240 nan 0.000 0.438 98 D N 1.333 121.709 120.400 -0.040 0.000 2.316 98 D HA 0.170 4.810 4.640 -0.001 0.000 0.245 98 D C -1.902 174.380 176.300 -0.030 0.000 1.171 98 D CA -2.543 51.426 54.000 -0.051 0.000 0.856 98 D CB 1.671 42.435 40.800 -0.059 0.000 1.090 98 D HN -0.019 nan 8.370 nan 0.000 0.476 99 P HA -0.195 nan 4.420 nan 0.000 0.217 99 P C 1.154 178.443 177.300 -0.018 0.000 1.148 99 P CA 1.688 64.782 63.100 -0.011 0.000 0.828 99 P CB 0.095 31.795 31.700 0.001 0.000 0.783 100 K N -0.918 119.468 120.400 -0.024 0.000 2.283 100 K HA -0.110 4.210 4.320 -0.001 0.000 0.202 100 K C 0.830 177.416 176.600 -0.023 0.000 1.048 100 K CA 1.544 57.817 56.287 -0.024 0.000 0.948 100 K CB -0.466 32.018 32.500 -0.026 0.000 0.742 100 K HN 0.078 nan 8.250 nan 0.000 0.458 101 D N 0.996 121.381 120.400 -0.024 0.000 2.360 101 D HA 0.112 4.752 4.640 -0.001 0.000 0.210 101 D C 0.120 176.407 176.300 -0.021 0.000 1.047 101 D CA 0.208 54.195 54.000 -0.022 0.000 0.854 101 D CB 0.503 41.291 40.800 -0.021 0.000 0.936 101 D HN 0.359 nan 8.370 nan 0.000 0.514 102 A N 1.050 123.857 122.820 -0.022 0.000 2.440 102 A HA 0.537 4.857 4.320 -0.001 0.000 0.251 102 A C 0.546 178.109 177.584 -0.034 0.000 1.089 102 A CA -0.303 51.719 52.037 -0.024 0.000 0.779 102 A CB 0.398 19.385 19.000 -0.022 0.000 1.022 102 A HN 0.142 nan 8.150 nan 0.000 0.492 103 A N 4.160 126.959 122.820 -0.035 0.000 2.445 103 A HA 0.555 4.874 4.320 -0.001 0.000 0.242 103 A C -2.353 175.195 177.584 -0.060 0.000 1.075 103 A CA -1.173 50.839 52.037 -0.041 0.000 0.777 103 A CB -0.500 18.479 19.000 -0.035 0.000 1.013 103 A HN 0.628 nan 8.150 nan 0.000 0.493 104 P HA 0.318 nan 4.420 nan 0.000 0.268 104 P C 1.051 178.297 177.300 -0.090 0.000 1.204 104 P CA 1.721 64.773 63.100 -0.080 0.000 0.768 104 P CB 0.881 32.543 31.700 -0.062 0.000 0.842 105 G N 1.329 110.053 108.800 -0.128 0.000 2.307 105 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.210 105 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.210 105 G C 0.380 175.191 174.900 -0.147 0.000 1.005 105 G CA 0.199 45.223 45.100 -0.126 0.000 0.634 105 G HN 0.782 nan 8.290 nan 0.000 0.496 106 T N -0.501 113.971 114.554 -0.136 0.000 2.874 106 T HA 0.706 5.055 4.350 -0.001 0.000 0.281 106 T C 1.731 176.311 174.700 -0.200 0.000 0.994 106 T CA -0.044 61.983 62.100 -0.122 0.000 1.015 106 T CB 1.635 70.462 68.868 -0.068 0.000 1.028 106 T HN 0.234 nan 8.240 nan 0.000 0.523 107 I N 0.460 120.937 120.570 -0.155 0.000 2.179 107 I HA -0.127 4.042 4.170 -0.001 0.000 0.242 107 I C 3.091 179.149 176.117 -0.098 0.000 1.088 107 I CA 1.285 62.483 61.300 -0.170 0.000 1.357 107 I CB -0.312 37.688 38.000 -0.000 0.000 1.051 107 I HN 0.663 nan 8.210 nan 0.000 0.409 108 R N 0.531 121.023 120.500 -0.013 0.000 2.092 108 R HA -0.072 4.268 4.340 -0.001 0.000 0.231 108 R C 2.408 178.692 176.300 -0.027 0.000 1.119 108 R CA 1.277 57.391 56.100 0.024 0.000 0.970 108 R CB -0.622 29.699 30.300 0.036 0.000 0.864 108 R HN 0.451 nan 8.270 nan 0.000 0.440 109 G N 0.971 109.725 108.800 -0.077 0.000 2.418 109 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 109 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 109 G C 0.845 175.667 174.900 -0.131 0.000 1.158 109 G CA 0.902 45.949 45.100 -0.089 0.000 0.771 109 G HN 0.213 nan 8.290 nan 0.000 0.545 110 D N -0.210 120.030 120.400 -0.267 0.000 2.240 110 D HA 0.053 4.693 4.640 -0.001 0.000 0.206 110 D C 1.735 177.897 176.300 -0.229 0.000 0.963 110 D CA 0.500 54.282 54.000 -0.363 0.000 0.863 110 D CB -0.047 40.343 40.800 -0.683 0.000 0.973 110 D HN 0.356 nan 8.370 nan 0.000 0.501 111 F N 0.559 120.498 119.950 -0.017 0.000 2.694 111 F HA 0.326 4.852 4.527 -0.002 0.000 0.292 111 F C 1.618 177.414 175.800 -0.006 0.000 1.121 111 F CA -0.471 57.522 58.000 -0.012 0.000 1.352 111 F CB -0.256 38.737 39.000 -0.012 0.000 1.107 111 F HN -0.237 nan 8.300 nan 0.000 0.597 112 G N -0.265 108.627 108.800 0.154 0.000 2.434 112 G HA2 0.532 4.492 3.960 -0.001 0.000 0.330 112 G HA3 0.532 4.492 3.960 -0.001 0.000 0.330 112 G C -0.324 174.600 174.900 0.040 0.000 1.155 112 G CA 0.041 45.195 45.100 0.090 0.000 0.917 112 G HN 0.120 nan 8.290 nan 0.000 0.493 113 L N -1.084 120.150 121.223 0.018 0.000 1.268 113 L HA 0.287 4.627 4.340 -0.001 0.000 0.077 113 L C -0.089 176.768 176.870 -0.021 0.000 1.481 113 L CA 0.116 54.955 54.840 -0.003 0.000 1.138 113 L CB -0.423 41.639 42.059 0.004 0.000 2.323 113 L HN 0.413 nan 8.230 nan 0.000 0.449 114 E N 1.827 122.015 120.200 -0.020 0.000 2.398 114 E HA 0.476 4.826 4.350 -0.001 0.000 0.263 114 E C -0.259 176.301 176.600 -0.067 0.000 1.046 114 E CA 0.557 56.935 56.400 -0.036 0.000 0.908 114 E CB 1.191 30.876 29.700 -0.026 0.000 0.963 114 E HN 0.312 nan 8.360 nan 0.000 0.431 115 V N -1.334 118.531 119.914 -0.082 0.000 3.160 115 V HA 0.771 4.890 4.120 -0.001 0.000 0.310 115 V C 0.211 176.234 176.094 -0.118 0.000 1.181 115 V CA -0.592 61.630 62.300 -0.129 0.000 1.047 115 V CB 1.794 33.538 31.823 -0.132 0.000 1.068 115 V HN 0.757 nan 8.190 nan 0.000 0.441 116 S N 0.114 115.721 115.700 -0.156 0.000 3.362 116 S HA 0.422 4.891 4.470 -0.001 0.000 0.235 116 S C 0.588 175.130 174.600 -0.097 0.000 1.026 116 S CA 0.351 58.485 58.200 -0.109 0.000 1.257 116 S CB 0.581 63.712 63.200 -0.115 0.000 1.187 116 S HN 0.944 nan 8.310 nan 0.000 0.660 117 D N 1.097 121.458 120.400 -0.066 0.000 2.363 117 D HA 0.397 5.037 4.640 -0.001 0.000 0.220 117 D C 0.528 176.798 176.300 -0.051 0.000 0.994 117 D CA 0.499 54.478 54.000 -0.036 0.000 0.890 117 D CB -0.363 40.438 40.800 0.002 0.000 0.906 117 D HN 0.665 nan 8.370 nan 0.000 0.530 118 A N 0.222 122.966 122.820 -0.126 0.000 2.356 118 A HA 0.607 4.926 4.320 -0.001 0.000 0.323 118 A C -0.356 177.042 177.584 -0.310 0.000 1.119 118 A CA -0.857 51.071 52.037 -0.182 0.000 0.790 118 A CB 1.046 19.944 19.000 -0.171 0.000 1.273 118 A HN 0.151 nan 8.150 nan 0.000 0.452 119 I N 1.947 122.336 120.570 -0.301 0.000 2.311 119 I HA 0.056 4.225 4.170 -0.001 0.000 0.297 119 I C -0.345 175.588 176.117 -0.306 0.000 1.131 119 I CA -0.120 61.019 61.300 -0.269 0.000 1.289 119 I CB -0.200 37.657 38.000 -0.237 0.000 1.446 119 I HN 0.464 nan 8.210 nan 0.000 0.524 120 C N 5.785 124.838 119.300 -0.410 0.000 2.651 120 C HA 0.078 4.538 4.460 -0.001 0.000 0.410 120 C C 1.059 176.019 174.990 -0.050 0.000 1.372 120 C CA -0.396 58.379 59.018 -0.405 0.000 1.707 120 C CB -1.334 26.192 27.740 -0.357 0.000 2.501 120 C HN 0.834 nan 8.230 nan 0.000 0.598 121 N N 1.144 119.925 118.700 0.135 0.000 2.598 121 N HA 0.287 5.026 4.740 -0.001 0.000 0.295 121 N C 0.303 175.924 175.510 0.184 0.000 1.729 121 N CA -0.304 52.825 53.050 0.133 0.000 0.877 121 N CB -0.257 38.288 38.487 0.097 0.000 1.405 121 N HN 0.400 nan 8.380 nan 0.000 0.491 122 V N -0.924 119.111 119.914 0.203 0.000 0.497 122 V HA -0.389 3.731 4.120 -0.001 0.000 0.092 122 V C 0.773 176.972 176.094 0.174 0.000 2.331 122 V CA 2.309 64.717 62.300 0.179 0.000 3.613 122 V CB -2.021 29.923 31.823 0.202 0.000 0.899 122 V HN 0.777 nan 8.190 nan 0.000 0.942 123 I N -2.634 118.054 120.570 0.196 0.000 3.195 123 I HA 0.849 5.018 4.170 -0.001 0.000 0.313 123 I C -0.695 175.569 176.117 0.245 0.000 1.237 123 I CA -0.974 60.447 61.300 0.203 0.000 0.963 123 I CB 2.287 40.418 38.000 0.218 0.000 1.278 123 I HN 0.317 nan 8.210 nan 0.000 0.460 124 H N 2.207 121.374 119.070 0.162 0.000 2.569 124 H HA 0.905 5.460 4.556 -0.001 0.000 0.357 124 H C -1.416 174.011 175.328 0.165 0.000 1.153 124 H CA -0.295 55.876 56.048 0.205 0.000 1.193 124 H CB 2.043 31.950 29.762 0.242 0.000 1.602 124 H HN 1.037 nan 8.280 nan 0.000 0.523 125 A N 3.017 125.443 122.820 -0.658 0.000 2.455 125 A HA 0.474 4.794 4.320 -0.001 0.000 0.300 125 A C -0.705 176.606 177.584 -0.455 0.000 1.040 125 A CA -0.756 51.063 52.037 -0.365 0.000 0.697 125 A CB 1.272 20.206 19.000 -0.111 0.000 1.265 125 A HN 0.755 nan 8.150 nan 0.000 0.407 126 S N 1.131 116.753 115.700 -0.130 0.000 2.558 126 S HA 0.133 4.602 4.470 -0.001 0.000 0.288 126 S C 0.772 175.372 174.600 0.000 0.000 1.318 126 S CA 0.704 58.924 58.200 0.034 0.000 1.056 126 S CB 0.510 63.770 63.200 0.101 0.000 0.853 126 S HN 0.819 nan 8.310 nan 0.000 0.505 127 D N -0.255 120.170 120.400 0.041 0.000 2.339 127 D HA 0.089 4.728 4.640 -0.001 0.000 0.217 127 D C 0.450 176.772 176.300 0.038 0.000 1.050 127 D CA 0.029 54.052 54.000 0.038 0.000 0.856 127 D CB -0.025 40.813 40.800 0.062 0.000 0.922 127 D HN 0.417 nan 8.370 nan 0.000 0.518 128 S N -1.910 113.814 115.700 0.041 0.000 2.587 128 S HA 0.324 4.794 4.470 -0.001 0.000 0.269 128 S C 0.283 174.906 174.600 0.039 0.000 1.154 128 S CA -1.006 57.217 58.200 0.037 0.000 0.824 128 S CB 1.589 64.809 63.200 0.033 0.000 1.118 128 S HN -0.127 nan 8.310 nan 0.000 0.462 129 K N 0.588 121.010 120.400 0.036 0.000 2.097 129 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 129 K C 1.460 178.077 176.600 0.028 0.000 1.049 129 K CA 2.011 58.316 56.287 0.030 0.000 0.933 129 K CB -0.292 32.225 32.500 0.029 0.000 0.717 129 K HN 0.646 nan 8.250 nan 0.000 0.442 130 E N 0.598 120.814 120.200 0.027 0.000 2.047 130 E HA -0.112 4.237 4.350 -0.001 0.000 0.191 130 E C 2.041 178.659 176.600 0.030 0.000 0.987 130 E CA 1.371 57.785 56.400 0.023 0.000 0.799 130 E CB -0.180 29.531 29.700 0.018 0.000 0.752 130 E HN 0.077 nan 8.360 nan 0.000 0.449 131 S N 0.550 116.274 115.700 0.039 0.000 2.383 131 S HA -0.098 4.371 4.470 -0.001 0.000 0.227 131 S C 2.087 176.737 174.600 0.083 0.000 1.026 131 S CA 0.845 59.078 58.200 0.054 0.000 0.981 131 S CB -0.348 62.891 63.200 0.065 0.000 0.818 131 S HN 0.409 nan 8.310 nan 0.000 0.472 132 A N 1.880 124.748 122.820 0.081 0.000 1.877 132 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 132 A C 1.997 179.631 177.584 0.083 0.000 1.186 132 A CA 1.602 53.696 52.037 0.094 0.000 0.620 132 A CB -0.645 18.388 19.000 0.056 0.000 0.822 132 A HN 0.552 nan 8.150 nan 0.000 0.443 133 E N -0.821 119.409 120.200 0.051 0.000 2.070 133 E HA -0.255 4.094 4.350 -0.001 0.000 0.197 133 E C 2.336 178.964 176.600 0.046 0.000 1.004 133 E CA 1.449 57.871 56.400 0.038 0.000 0.805 133 E CB -0.230 29.483 29.700 0.021 0.000 0.744 133 E HN 0.608 nan 8.360 nan 0.000 0.451 134 R N 1.084 121.609 120.500 0.043 0.000 2.073 134 R HA -0.189 4.151 4.340 -0.001 0.000 0.234 134 R C 2.007 178.333 176.300 0.043 0.000 1.134 134 R CA 1.761 57.878 56.100 0.028 0.000 0.952 134 R CB -0.002 30.307 30.300 0.016 0.000 0.850 134 R HN 0.179 nan 8.270 nan 0.000 0.433 135 E N 0.092 120.356 120.200 0.107 0.000 2.106 135 E HA -0.160 4.189 4.350 -0.001 0.000 0.192 135 E C 2.035 178.780 176.600 0.242 0.000 0.984 135 E CA 1.300 57.818 56.400 0.196 0.000 0.806 135 E CB -0.052 29.863 29.700 0.358 0.000 0.750 135 E HN 0.418 nan 8.360 nan 0.000 0.458 136 I N 0.803 121.507 120.570 0.224 0.000 2.226 136 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 136 I C 2.193 178.453 176.117 0.239 0.000 1.100 136 I CA 0.830 62.300 61.300 0.283 0.000 1.374 136 I CB -0.110 37.976 38.000 0.143 0.000 1.057 136 I HN -0.012 nan 8.210 nan 0.000 0.413 137 S N 0.646 116.410 115.700 0.106 0.000 2.447 137 S HA -0.103 4.366 4.470 -0.001 0.000 0.233 137 S C 1.852 176.438 174.600 -0.024 0.000 1.006 137 S CA 0.855 59.084 58.200 0.048 0.000 0.957 137 S CB -0.210 62.998 63.200 0.013 0.000 0.773 137 S HN 0.242 nan 8.310 nan 0.000 0.507 138 L N -0.024 121.132 121.223 -0.111 0.000 2.109 138 L HA 0.162 4.502 4.340 -0.001 0.000 0.207 138 L C 1.302 177.867 176.870 -0.508 0.000 1.086 138 L CA 1.704 56.325 54.840 -0.366 0.000 0.760 138 L CB -0.405 41.308 42.059 -0.576 0.000 0.910 138 L HN 0.242 nan 8.230 nan 0.000 0.437 139 F N -2.949 116.964 119.950 -0.062 0.000 2.653 139 F HA 0.254 4.781 4.527 -0.001 0.000 0.288 139 F C 0.456 175.959 175.800 -0.495 0.000 1.121 139 F CA -0.422 57.404 58.000 -0.290 0.000 1.384 139 F CB 0.051 38.820 39.000 -0.385 0.000 1.115 139 F HN -0.254 nan 8.300 nan 0.000 0.599 140 F N 0.257 120.276 119.950 0.116 0.000 2.563 140 F HA 0.478 5.004 4.527 -0.001 0.000 0.316 140 F C 0.066 175.864 175.800 -0.003 0.000 1.076 140 F CA -1.375 56.651 58.000 0.044 0.000 0.921 140 F CB 1.437 40.448 39.000 0.019 0.000 1.209 140 F HN -0.460 nan 8.300 nan 0.000 0.462 141 K N 2.220 122.724 120.400 0.173 0.000 2.095 141 K HA 0.339 4.659 4.320 -0.001 0.000 0.252 141 K C -2.022 174.607 176.600 0.048 0.000 0.977 141 K CA -1.612 54.721 56.287 0.077 0.000 0.900 141 K CB 1.156 33.683 32.500 0.046 0.000 1.060 141 K HN 0.191 nan 8.250 nan 0.000 0.449 142 P HA -0.243 nan 4.420 nan 0.000 0.217 142 P C 0.583 177.825 177.300 -0.095 0.000 1.148 142 P CA 1.324 64.400 63.100 -0.040 0.000 0.828 142 P CB 0.112 31.799 31.700 -0.021 0.000 0.783 143 E N 0.043 120.209 120.200 -0.056 0.000 2.478 143 E HA -0.132 4.218 4.350 -0.001 0.000 0.198 143 E C 0.996 177.492 176.600 -0.175 0.000 1.046 143 E CA 0.740 57.104 56.400 -0.060 0.000 0.870 143 E CB -0.551 29.164 29.700 0.024 0.000 0.818 143 E HN 0.373 nan 8.360 nan 0.000 0.527 144 E N 0.669 120.742 120.200 -0.212 0.000 2.498 144 E HA 0.224 4.574 4.350 -0.001 0.000 0.203 144 E C -0.195 175.994 176.600 -0.685 0.000 1.013 144 E CA -0.158 56.091 56.400 -0.252 0.000 0.927 144 E CB 0.558 30.373 29.700 0.192 0.000 1.012 144 E HN 0.235 nan 8.360 nan 0.000 0.482 145 L N 1.183 121.929 121.223 -0.795 0.000 2.322 145 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 145 L C -0.758 175.634 176.870 -0.796 0.000 1.014 145 L CA -0.811 53.618 54.840 -0.685 0.000 0.815 145 L CB 0.826 42.676 42.059 -0.349 0.000 1.247 145 L HN -0.099 nan 8.230 nan 0.000 0.421 146 F N 0.548 120.526 119.950 0.046 0.000 2.561 146 F HA 0.458 4.984 4.527 -0.001 0.000 0.321 146 F C 0.137 176.034 175.800 0.161 0.000 1.065 146 F CA -0.873 57.199 58.000 0.120 0.000 0.934 146 F CB 1.819 40.915 39.000 0.158 0.000 1.215 146 F HN 0.382 nan 8.300 nan 0.000 0.471 147 E N 2.583 122.994 120.200 0.352 0.000 2.155 147 E HA 0.463 4.812 4.350 -0.001 0.000 0.264 147 E C -1.884 174.880 176.600 0.273 0.000 0.886 147 E CA -0.517 55.995 56.400 0.188 0.000 0.752 147 E CB 1.184 30.943 29.700 0.099 0.000 1.133 147 E HN 0.621 nan 8.360 nan 0.000 0.414 148 Y N 1.579 121.928 120.300 0.080 0.000 2.656 148 Y HA 0.627 5.176 4.550 -0.001 0.000 0.334 148 Y C -3.014 172.924 175.900 0.062 0.000 1.179 148 Y CA -2.494 55.644 58.100 0.063 0.000 1.050 148 Y CB 0.880 39.369 38.460 0.049 0.000 1.308 148 Y HN 0.220 nan 8.280 nan 0.000 0.456 149 P HA 0.366 nan 4.420 nan 0.000 0.290 149 P C -0.843 176.532 177.300 0.126 0.000 1.276 149 P CA -0.371 62.766 63.100 0.062 0.000 0.808 149 P CB 1.748 33.528 31.700 0.135 0.000 0.966 150 R N 1.621 122.140 120.500 0.033 0.000 2.528 150 R HA 0.406 4.746 4.340 -0.001 0.000 0.271 150 R C 1.630 178.018 176.300 0.148 0.000 1.056 150 R CA -0.237 55.926 56.100 0.105 0.000 1.117 150 R CB 0.846 31.165 30.300 0.032 0.000 1.085 150 R HN 0.560 nan 8.270 nan 0.000 0.530 151 A N 1.785 124.700 122.820 0.159 0.000 1.896 151 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 151 A C 1.623 179.331 177.584 0.208 0.000 1.206 151 A CA 2.583 54.737 52.037 0.196 0.000 0.647 151 A CB -0.635 18.457 19.000 0.155 0.000 0.828 151 A HN 0.724 nan 8.150 nan 0.000 0.455 152 A N -1.130 121.713 122.820 0.038 0.000 2.278 152 A HA 0.210 4.530 4.320 -0.001 0.000 0.212 152 A C 1.237 178.659 177.584 -0.269 0.000 1.213 152 A CA 0.933 52.820 52.037 -0.250 0.000 0.840 152 A CB -0.439 18.427 19.000 -0.222 0.000 0.866 152 A HN 0.442 nan 8.150 nan 0.000 0.489 153 D N 0.608 121.010 120.400 0.004 0.000 2.133 153 D HA -0.227 4.412 4.640 -0.001 0.000 0.195 153 D C 1.888 178.233 176.300 0.075 0.000 0.997 153 D CA 1.700 55.769 54.000 0.116 0.000 0.840 153 D CB -0.414 40.457 40.800 0.118 0.000 0.947 153 D HN 0.893 nan 8.370 nan 0.000 0.452 154 W N 0.545 121.908 121.300 0.104 0.000 2.350 154 W HA -0.191 4.469 4.660 -0.001 0.000 0.289 154 W C 1.908 178.428 176.519 0.002 0.000 1.215 154 W CA 0.083 57.459 57.345 0.051 0.000 1.236 154 W CB -1.527 27.953 29.460 0.032 0.000 1.130 154 W HN -0.048 nan 8.180 nan 0.000 0.541 155 F N 1.697 120.974 119.950 -1.122 0.000 2.161 155 F HA -0.236 4.291 4.527 -0.001 0.000 0.300 155 F C 2.012 177.383 175.800 -0.715 0.000 1.089 155 F CA 1.929 59.214 58.000 -1.191 0.000 1.282 155 F CB -0.631 37.365 39.000 -1.673 0.000 1.010 155 F HN -0.246 nan 8.300 nan 0.000 0.485 156 Y N 0.018 120.299 120.300 -0.032 0.000 2.523 156 Y HA 0.164 4.713 4.550 -0.001 0.000 0.279 156 Y C 0.907 176.784 175.900 -0.039 0.000 1.139 156 Y CA -0.075 58.020 58.100 -0.008 0.000 1.296 156 Y CB -0.632 37.844 38.460 0.027 0.000 1.045 156 Y HN -0.212 nan 8.280 nan 0.000 0.538 157 K N 1.578 122.025 120.400 0.079 0.000 2.237 157 K HA 0.152 4.471 4.320 -0.001 0.000 0.270 157 K C 0.166 176.778 176.600 0.020 0.000 1.015 157 K CA -0.376 55.951 56.287 0.066 0.000 0.949 157 K CB 1.216 33.770 32.500 0.091 0.000 0.976 157 K HN 0.016 nan 8.250 nan 0.000 0.472 158 K N 0.000 120.412 120.400 0.019 0.000 2.780 158 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 158 K CA 0.000 56.288 56.287 0.002 0.000 0.838 158 K CB 0.000 32.502 32.500 0.003 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543