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 3dlm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ENLYFQGDLI VSMRILGKKR TKTWHKGTLI AIQTVGPGKK YKVKFDNKGK DATA SEQUENCE SLLSGNHIAY DYHPPADKLY VGSRVVAKYK DGNQVWLYAG IVAETPNVKN DATA SEQUENCE KLRFLIFFDD GYASYVTQSE LYPICRPLKK TWEDIEDISC RDFIEEYVTA DATA SEQUENCE YPNRPMVLLK SGQLIKTEWE GTWWKSRVEE VDGSLVRILF LDDKRCEWIY DATA SEQUENCE RGSTRLEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.025 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 2 N N 1.572 120.265 118.700 -0.010 0.000 2.426 2 N HA 0.406 5.146 4.740 0.001 0.000 0.275 2 N C -0.838 174.683 175.510 0.018 0.000 1.019 2 N CA -0.192 52.851 53.050 -0.013 0.000 0.941 2 N CB 1.045 39.532 38.487 -0.001 0.000 1.123 2 N HN 0.314 nan 8.380 nan 0.000 0.486 3 L N 1.284 122.508 121.223 0.001 0.000 2.334 3 L HA 0.369 4.710 4.340 0.001 0.000 0.270 3 L C 0.614 177.513 176.870 0.048 0.000 1.018 3 L CA -0.735 54.138 54.840 0.054 0.000 0.811 3 L CB 1.298 43.381 42.059 0.040 0.000 1.271 3 L HN 0.500 nan 8.230 nan 0.000 0.443 4 Y N 0.290 120.570 120.300 -0.032 0.000 2.535 4 Y HA 0.325 4.875 4.550 0.001 0.000 0.266 4 Y C -0.026 175.572 175.900 -0.504 0.000 1.088 4 Y CA -0.043 57.904 58.100 -0.254 0.000 1.285 4 Y CB 0.708 38.986 38.460 -0.304 0.000 1.166 4 Y HN 0.278 nan 8.280 nan 0.000 0.525 5 F N 0.585 120.632 119.950 0.162 0.000 2.532 5 F HA 0.554 5.081 4.527 0.001 0.000 0.321 5 F C -0.465 175.389 175.800 0.089 0.000 1.089 5 F CA -0.957 57.114 58.000 0.118 0.000 0.926 5 F CB 1.666 40.744 39.000 0.131 0.000 1.168 5 F HN -0.350 nan 8.300 nan 0.000 0.459 6 Q N 2.163 122.122 119.800 0.266 0.000 2.444 6 Q HA 0.414 4.754 4.340 0.001 0.000 0.239 6 Q C 0.180 176.301 176.000 0.202 0.000 0.853 6 Q CA 0.319 56.246 55.803 0.207 0.000 0.856 6 Q CB 1.659 30.515 28.738 0.197 0.000 1.413 6 Q HN 0.939 nan 8.270 nan 0.000 0.437 7 G N 4.915 113.817 108.800 0.170 0.000 2.651 7 G HA2 -0.383 3.578 3.960 0.001 0.000 0.315 7 G HA3 -0.383 3.578 3.960 0.001 0.000 0.315 7 G C 0.190 175.196 174.900 0.176 0.000 1.258 7 G CA 0.866 46.055 45.100 0.149 0.000 1.002 7 G HN 0.783 nan 8.290 nan 0.000 0.551 8 D N 0.773 121.284 120.400 0.185 0.000 2.342 8 D HA 0.305 4.946 4.640 0.001 0.000 0.221 8 D C 1.002 177.446 176.300 0.240 0.000 1.101 8 D CA -0.031 54.088 54.000 0.198 0.000 0.837 8 D CB -0.168 40.729 40.800 0.161 0.000 0.938 8 D HN 0.518 nan 8.370 nan 0.000 0.508 9 L N 0.338 121.692 121.223 0.219 0.000 2.357 9 L HA 0.496 4.836 4.340 0.001 0.000 0.273 9 L C 0.007 176.943 176.870 0.110 0.000 1.080 9 L CA -0.763 54.174 54.840 0.162 0.000 0.803 9 L CB 1.576 43.698 42.059 0.105 0.000 1.174 9 L HN -0.133 nan 8.230 nan 0.000 0.443 10 I N 1.961 122.533 120.570 0.005 0.000 2.569 10 I HA 0.256 4.427 4.170 0.001 0.000 0.290 10 I C -0.275 175.642 176.117 -0.333 0.000 1.088 10 I CA -0.913 60.270 61.300 -0.196 0.000 1.047 10 I CB 2.294 40.256 38.000 -0.064 0.000 1.237 10 I HN 0.145 nan 8.210 nan 0.000 0.421 11 V N 5.103 124.588 119.914 -0.714 0.000 2.788 11 V HA -0.023 4.098 4.120 0.001 0.000 0.307 11 V C 1.193 176.996 176.094 -0.485 0.000 1.069 11 V CA 1.675 63.516 62.300 -0.766 0.000 1.173 11 V CB 0.984 31.988 31.823 -1.365 0.000 0.925 11 V HN 1.209 nan 8.190 nan 0.000 0.492 12 S N 1.425 116.970 115.700 -0.257 0.000 2.319 12 S HA -0.204 4.267 4.470 0.001 0.000 0.253 12 S C 0.162 174.725 174.600 -0.062 0.000 1.235 12 S CA 0.815 58.951 58.200 -0.108 0.000 1.388 12 S CB -2.145 61.037 63.200 -0.029 0.000 1.723 12 S HN 1.340 nan 8.310 nan 0.000 0.611 13 M N 1.502 121.060 119.600 -0.069 0.000 2.248 13 M HA 0.533 5.014 4.480 0.001 0.000 0.337 13 M C 0.302 176.588 176.300 -0.023 0.000 1.121 13 M CA -0.249 55.042 55.300 -0.015 0.000 1.155 13 M CB 0.262 32.871 32.600 0.015 0.000 1.514 13 M HN 0.146 nan 8.290 nan 0.000 0.452 14 R N 4.129 124.633 120.500 0.007 0.000 2.340 14 R HA 0.666 5.006 4.340 0.001 0.000 0.300 14 R C -0.294 176.004 176.300 -0.004 0.000 1.069 14 R CA -0.251 55.849 56.100 -0.001 0.000 0.984 14 R CB 0.224 30.538 30.300 0.024 0.000 1.003 14 R HN 0.968 nan 8.270 nan 0.000 0.459 15 I N -1.314 119.232 120.570 -0.040 0.000 3.354 15 I HA 0.514 4.684 4.170 0.001 0.000 0.316 15 I C -0.864 175.226 176.117 -0.046 0.000 1.182 15 I CA -1.428 59.834 61.300 -0.063 0.000 0.942 15 I CB 1.611 39.539 38.000 -0.119 0.000 1.299 15 I HN 0.217 nan 8.210 nan 0.000 0.473 16 L N 1.449 122.650 121.223 -0.036 0.000 2.322 16 L HA 0.813 5.154 4.340 0.001 0.000 0.279 16 L C 0.242 177.230 176.870 0.197 0.000 1.036 16 L CA -0.416 54.475 54.840 0.085 0.000 0.807 16 L CB 1.556 43.634 42.059 0.033 0.000 1.226 16 L HN 0.861 nan 8.230 nan 0.000 0.433 17 G N 1.174 110.147 108.800 0.288 0.000 2.519 17 G HA2 0.421 4.382 3.960 0.001 0.000 0.307 17 G HA3 0.421 4.382 3.960 0.001 0.000 0.307 17 G C -1.533 173.325 174.900 -0.070 0.000 1.266 17 G CA -0.606 44.593 45.100 0.165 0.000 0.970 17 G HN 0.473 nan 8.290 nan 0.000 0.481 18 K N 1.376 121.319 120.400 -0.762 0.000 2.285 18 K HA 0.257 4.578 4.320 0.001 0.000 0.286 18 K C 0.250 176.492 176.600 -0.596 0.000 1.072 18 K CA -0.330 55.166 56.287 -1.319 0.000 0.913 18 K CB 0.453 31.848 32.500 -1.842 0.000 1.067 18 K HN 0.344 nan 8.250 nan 0.000 0.479 19 K N 2.602 122.686 120.400 -0.527 0.000 2.102 19 K HA 0.150 4.470 4.320 0.001 0.000 0.244 19 K C 1.053 177.419 176.600 -0.391 0.000 1.021 19 K CA -0.341 55.671 56.287 -0.460 0.000 0.913 19 K CB 0.733 32.928 32.500 -0.508 0.000 1.062 19 K HN 0.539 nan 8.250 nan 0.000 0.485 20 R N 0.135 120.450 120.500 -0.308 0.000 2.193 20 R HA -0.103 4.238 4.340 0.001 0.000 0.229 20 R C 1.840 177.994 176.300 -0.243 0.000 1.110 20 R CA 1.698 57.650 56.100 -0.248 0.000 0.988 20 R CB -0.361 29.827 30.300 -0.186 0.000 0.871 20 R HN 0.732 nan 8.270 nan 0.000 0.458 21 T N -1.231 113.163 114.554 -0.268 0.000 3.113 21 T HA -0.004 4.347 4.350 0.001 0.000 0.263 21 T C 0.689 175.221 174.700 -0.280 0.000 1.143 21 T CA 0.314 62.254 62.100 -0.267 0.000 1.090 21 T CB 0.098 68.786 68.868 -0.300 0.000 0.922 21 T HN 0.071 nan 8.240 nan 0.000 0.521 22 K N 0.369 120.580 120.400 -0.315 0.000 3.553 22 K HA -0.141 4.180 4.320 0.001 0.000 0.303 22 K C 0.424 176.808 176.600 -0.359 0.000 1.327 22 K CA 1.534 57.605 56.287 -0.361 0.000 0.983 22 K CB -3.010 29.333 32.500 -0.261 0.000 1.275 22 K HN 0.823 nan 8.250 nan 0.000 0.453 23 T N -2.385 112.001 114.554 -0.280 0.000 2.934 23 T HA 0.619 4.969 4.350 0.001 0.000 0.283 23 T C -0.052 174.547 174.700 -0.168 0.000 1.005 23 T CA -0.733 61.300 62.100 -0.112 0.000 1.041 23 T CB 1.280 70.013 68.868 -0.225 0.000 1.042 23 T HN 0.194 nan 8.240 nan 0.000 0.505 24 W N 0.352 121.428 121.300 -0.375 0.000 2.606 24 W HA 0.640 5.300 4.660 0.001 0.000 0.332 24 W C -0.218 175.925 176.519 -0.628 0.000 1.052 24 W CA -0.395 56.752 57.345 -0.329 0.000 1.223 24 W CB 0.992 30.346 29.460 -0.177 0.000 1.383 24 W HN 0.841 nan 8.180 nan 0.000 0.524 25 H N -0.310 118.887 119.070 0.212 0.000 2.961 25 H HA 0.337 4.893 4.556 0.001 0.000 0.371 25 H C -0.662 174.833 175.328 0.279 0.000 1.190 25 H CA -1.247 54.904 56.048 0.172 0.000 1.138 25 H CB 1.695 31.458 29.762 0.001 0.000 1.816 25 H HN 0.120 nan 8.280 nan 0.000 0.551 26 K N 1.093 121.673 120.400 0.300 0.000 2.401 26 K HA 0.479 4.799 4.320 0.001 0.000 0.278 26 K C 0.121 176.856 176.600 0.225 0.000 1.018 26 K CA 0.081 56.481 56.287 0.189 0.000 0.981 26 K CB 0.657 33.229 32.500 0.119 0.000 0.933 26 K HN 0.773 nan 8.250 nan 0.000 0.477 27 G N 0.718 109.548 108.800 0.050 0.000 2.645 27 G HA2 0.348 4.309 3.960 0.001 0.000 0.292 27 G HA3 0.348 4.309 3.960 0.001 0.000 0.292 27 G C -1.367 173.461 174.900 -0.120 0.000 1.415 27 G CA -0.525 44.514 45.100 -0.103 0.000 0.785 27 G HN 0.395 nan 8.290 nan 0.000 0.483 28 T N 0.651 115.111 114.554 -0.157 0.000 2.823 28 T HA 0.435 4.785 4.350 0.001 0.000 0.279 28 T C -0.512 174.091 174.700 -0.162 0.000 0.998 28 T CA -0.317 61.709 62.100 -0.122 0.000 0.994 28 T CB 1.630 70.449 68.868 -0.082 0.000 0.960 28 T HN 0.491 nan 8.240 nan 0.000 0.448 29 L N 5.600 126.740 121.223 -0.138 0.000 2.407 29 L HA 0.378 4.719 4.340 0.001 0.000 0.282 29 L C 0.848 177.626 176.870 -0.154 0.000 1.110 29 L CA 0.075 54.831 54.840 -0.139 0.000 0.863 29 L CB -0.434 41.557 42.059 -0.114 0.000 1.207 29 L HN 0.759 nan 8.230 nan 0.000 0.454 30 I N 2.229 122.712 120.570 -0.144 0.000 3.941 30 I HA 0.653 4.824 4.170 0.001 0.000 0.321 30 I C 0.558 176.589 176.117 -0.144 0.000 1.284 30 I CA 0.211 61.430 61.300 -0.135 0.000 1.226 30 I CB 0.084 38.023 38.000 -0.100 0.000 1.045 30 I HN 0.595 nan 8.210 nan 0.000 0.420 31 A N 1.249 123.982 122.820 -0.145 0.000 2.608 31 A HA 0.806 5.126 4.320 0.001 0.000 0.292 31 A C -1.408 176.084 177.584 -0.154 0.000 1.066 31 A CA -0.458 51.492 52.037 -0.145 0.000 0.676 31 A CB 1.216 20.154 19.000 -0.104 0.000 1.277 31 A HN 0.208 nan 8.150 nan 0.000 0.413 32 I N 1.070 121.534 120.570 -0.176 0.000 2.478 32 I HA 0.388 4.559 4.170 0.001 0.000 0.287 32 I C -0.612 175.373 176.117 -0.220 0.000 1.042 32 I CA -0.223 60.926 61.300 -0.252 0.000 1.067 32 I CB 2.183 40.065 38.000 -0.198 0.000 1.233 32 I HN 0.732 nan 8.210 nan 0.000 0.431 33 Q N 4.009 123.644 119.800 -0.275 0.000 2.365 33 Q HA 0.599 4.939 4.340 0.001 0.000 0.269 33 Q C -0.627 175.258 176.000 -0.191 0.000 1.061 33 Q CA -0.931 54.764 55.803 -0.181 0.000 0.816 33 Q CB 2.918 31.571 28.738 -0.142 0.000 1.325 33 Q HN 0.698 nan 8.270 nan 0.000 0.446 34 T N -1.992 112.491 114.554 -0.119 0.000 2.829 34 T HA 0.660 5.010 4.350 0.001 0.000 0.280 34 T C -0.275 174.385 174.700 -0.066 0.000 0.999 34 T CA -0.832 61.211 62.100 -0.094 0.000 0.983 34 T CB 1.165 69.996 68.868 -0.062 0.000 0.968 34 T HN 0.411 nan 8.240 nan 0.000 0.446 35 V N 0.529 120.409 119.914 -0.058 0.000 2.340 35 V HA 0.792 4.913 4.120 0.001 0.000 0.277 35 V C 1.057 177.133 176.094 -0.031 0.000 1.017 35 V CA -0.010 62.266 62.300 -0.040 0.000 0.820 35 V CB -0.211 31.588 31.823 -0.039 0.000 1.028 35 V HN 1.580 nan 8.190 nan 0.000 0.436 36 G N 6.167 114.953 108.800 -0.024 0.000 2.629 36 G HA2 -0.263 3.697 3.960 0.001 0.000 0.313 36 G HA3 -0.263 3.697 3.960 0.001 0.000 0.313 36 G C -0.504 174.386 174.900 -0.017 0.000 1.217 36 G CA 0.595 45.684 45.100 -0.017 0.000 0.994 36 G HN 0.788 nan 8.290 nan 0.000 0.549 37 P HA 0.252 nan 4.420 nan 0.000 0.245 37 P C 0.945 178.236 177.300 -0.015 0.000 1.206 37 P CA 1.489 64.582 63.100 -0.011 0.000 0.781 37 P CB -0.092 31.603 31.700 -0.009 0.000 0.994 38 G N 0.555 109.340 108.800 -0.025 0.000 2.395 38 G HA2 0.457 4.417 3.960 0.001 0.000 0.283 38 G HA3 0.457 4.417 3.960 0.001 0.000 0.283 38 G C -0.762 174.102 174.900 -0.060 0.000 1.178 38 G CA -0.355 44.725 45.100 -0.033 0.000 0.837 38 G HN 0.022 nan 8.290 nan 0.000 0.518 39 K N 1.383 121.742 120.400 -0.068 0.000 2.371 39 K HA 0.534 4.855 4.320 0.001 0.000 0.251 39 K C -0.600 175.844 176.600 -0.260 0.000 0.934 39 K CA -0.884 55.290 56.287 -0.188 0.000 0.798 39 K CB 2.569 34.973 32.500 -0.160 0.000 1.204 39 K HN 0.254 nan 8.250 nan 0.000 0.427 40 K N 1.988 122.108 120.400 -0.466 0.000 2.435 40 K HA 0.413 4.734 4.320 0.001 0.000 0.251 40 K C -1.392 174.828 176.600 -0.633 0.000 0.954 40 K CA -0.803 55.269 56.287 -0.359 0.000 0.820 40 K CB 1.894 34.298 32.500 -0.160 0.000 1.292 40 K HN 0.514 nan 8.250 nan 0.000 0.436 41 Y N 0.688 120.943 120.300 -0.074 0.000 2.332 41 Y HA 0.290 4.841 4.550 0.001 0.000 0.326 41 Y C 0.213 176.046 175.900 -0.113 0.000 0.978 41 Y CA -0.728 57.313 58.100 -0.098 0.000 1.205 41 Y CB 1.857 40.255 38.460 -0.104 0.000 1.131 41 Y HN 0.307 nan 8.280 nan 0.000 0.462 42 K N 3.290 123.665 120.400 -0.041 0.000 2.312 42 K HA 0.585 4.905 4.320 0.001 0.000 0.287 42 K C -1.273 175.252 176.600 -0.125 0.000 1.062 42 K CA -0.283 55.957 56.287 -0.078 0.000 0.934 42 K CB 0.574 33.022 32.500 -0.087 0.000 1.027 42 K HN 0.508 nan 8.250 nan 0.000 0.478 43 V N 4.941 124.733 119.914 -0.204 0.000 2.540 43 V HA 0.271 4.392 4.120 0.001 0.000 0.302 43 V C -0.496 175.344 176.094 -0.423 0.000 1.035 43 V CA -0.875 61.203 62.300 -0.371 0.000 0.873 43 V CB 1.630 33.092 31.823 -0.601 0.000 0.992 43 V HN 0.709 nan 8.190 nan 0.000 0.428 44 K N 4.202 124.401 120.400 -0.335 0.000 2.281 44 K HA 0.513 4.834 4.320 0.001 0.000 0.272 44 K C -0.944 175.510 176.600 -0.244 0.000 1.048 44 K CA -0.457 55.702 56.287 -0.213 0.000 0.898 44 K CB 0.537 32.975 32.500 -0.102 0.000 1.128 44 K HN 0.433 nan 8.250 nan 0.000 0.460 45 F N 2.252 122.181 119.950 -0.034 0.000 2.444 45 F HA 0.012 4.539 4.527 0.001 0.000 0.331 45 F C 1.545 177.333 175.800 -0.019 0.000 1.167 45 F CA -0.056 57.927 58.000 -0.027 0.000 1.262 45 F CB 0.618 39.589 39.000 -0.049 0.000 1.196 45 F HN 0.642 nan 8.300 nan 0.000 0.583 46 D N 0.812 121.335 120.400 0.205 0.000 2.144 46 D HA -0.130 4.510 4.640 0.001 0.000 0.199 46 D C 1.536 177.887 176.300 0.085 0.000 0.984 46 D CA 1.741 55.808 54.000 0.112 0.000 0.834 46 D CB -0.284 40.580 40.800 0.107 0.000 0.955 46 D HN 0.656 nan 8.370 nan 0.000 0.465 47 N N -1.067 117.682 118.700 0.082 0.000 2.238 47 N HA 0.406 5.147 4.740 0.001 0.000 0.235 47 N C 0.469 175.980 175.510 0.002 0.000 1.209 47 N CA 0.465 53.532 53.050 0.029 0.000 0.879 47 N CB 0.216 nan 38.487 nan 0.000 1.136 47 N HN 0.360 nan 8.380 nan 0.000 0.517 48 K N -0.774 119.655 120.400 0.048 0.000 1.956 48 K HA 0.961 5.282 4.320 0.001 0.000 0.245 48 K C 0.973 177.619 176.600 0.077 0.000 1.015 48 K CA 0.030 56.325 56.287 0.013 0.000 0.864 48 K CB -0.223 32.223 32.500 -0.090 0.000 1.570 48 K HN 0.603 nan 8.250 nan 0.000 0.577 49 G N -0.098 108.752 108.800 0.084 0.000 2.582 49 G HA2 0.512 4.473 3.960 0.001 0.000 0.232 49 G HA3 0.512 4.473 3.960 0.001 0.000 0.232 49 G C -0.418 174.577 174.900 0.158 0.000 1.458 49 G CA -0.221 44.932 45.100 0.088 0.000 1.062 49 G HN 0.525 nan 8.290 nan 0.000 0.566 50 K N -0.712 119.742 120.400 0.091 0.000 2.208 50 K HA 0.591 4.912 4.320 0.001 0.000 0.247 50 K C -0.570 176.073 176.600 0.073 0.000 0.953 50 K CA -0.430 55.883 56.287 0.044 0.000 0.837 50 K CB 2.030 34.523 32.500 -0.012 0.000 1.131 50 K HN 0.655 nan 8.250 nan 0.000 0.431 51 S N 1.101 116.826 115.700 0.041 0.000 2.588 51 S HA 0.542 5.012 4.470 0.001 0.000 0.275 51 S C -1.649 172.944 174.600 -0.012 0.000 1.130 51 S CA -0.985 57.241 58.200 0.044 0.000 0.855 51 S CB 1.177 64.451 63.200 0.124 0.000 1.116 51 S HN 0.372 nan 8.310 nan 0.000 0.472 52 L N 2.156 123.375 121.223 -0.006 0.000 2.262 52 L HA 0.654 4.994 4.340 0.001 0.000 0.288 52 L C -1.386 175.494 176.870 0.017 0.000 1.035 52 L CA -0.508 54.324 54.840 -0.013 0.000 0.820 52 L CB 0.357 42.400 42.059 -0.026 0.000 1.204 52 L HN 0.777 nan 8.230 nan 0.000 0.424 53 L N 3.506 124.757 121.223 0.046 0.000 2.342 53 L HA 0.619 4.960 4.340 0.001 0.000 0.271 53 L C 0.398 177.360 176.870 0.153 0.000 1.008 53 L CA -0.794 54.102 54.840 0.094 0.000 0.818 53 L CB 2.178 44.280 42.059 0.072 0.000 1.296 53 L HN 0.691 nan 8.230 nan 0.000 0.427 54 S N 0.199 115.968 115.700 0.115 0.000 2.593 54 S HA 0.151 4.621 4.470 0.001 0.000 0.269 54 S C 1.168 175.819 174.600 0.084 0.000 1.334 54 S CA -0.137 58.112 58.200 0.081 0.000 1.015 54 S CB 1.318 64.463 63.200 -0.092 0.000 0.912 54 S HN 0.822 nan 8.310 nan 0.000 0.541 55 G N 1.148 110.016 108.800 0.113 0.000 2.509 55 G HA2 -0.185 3.775 3.960 0.001 0.000 0.218 55 G HA3 -0.185 3.775 3.960 0.001 0.000 0.218 55 G C 1.186 175.970 174.900 -0.194 0.000 1.124 55 G CA 0.485 45.448 45.100 -0.228 0.000 0.776 55 G HN 0.889 nan 8.290 nan 0.000 0.547 56 N N -0.092 118.518 118.700 -0.149 0.000 2.461 56 N HA -0.034 4.706 4.740 0.001 0.000 0.188 56 N C 0.744 176.308 175.510 0.089 0.000 1.134 56 N CA 0.374 53.365 53.050 -0.100 0.000 0.878 56 N CB -0.552 37.834 38.487 -0.169 0.000 0.972 56 N HN 0.518 nan 8.380 nan 0.000 0.456 57 H N 0.032 119.133 119.070 0.051 0.000 2.487 57 H HA 0.375 4.932 4.556 0.001 0.000 0.290 57 H C 0.008 175.291 175.328 -0.075 0.000 1.081 57 H CA -0.608 55.424 56.048 -0.026 0.000 1.116 57 H CB 0.392 30.059 29.762 -0.158 0.000 1.560 57 H HN 0.282 nan 8.280 nan 0.000 0.548 58 I N -1.951 118.732 120.570 0.189 0.000 2.828 58 I HA 0.871 5.042 4.170 0.001 0.000 0.302 58 I C -1.055 175.115 176.117 0.089 0.000 1.101 58 I CA -1.413 59.959 61.300 0.120 0.000 1.031 58 I CB 2.419 40.314 38.000 -0.176 0.000 1.231 58 I HN -0.106 nan 8.210 nan 0.000 0.427 59 A N 3.066 125.893 122.820 0.012 0.000 2.498 59 A HA 0.766 5.086 4.320 0.001 0.000 0.298 59 A C -1.579 175.818 177.584 -0.311 0.000 1.075 59 A CA -0.525 51.385 52.037 -0.211 0.000 0.714 59 A CB 1.023 19.893 19.000 -0.215 0.000 1.299 59 A HN 0.627 nan 8.150 nan 0.000 0.407 60 Y N 0.492 120.636 120.300 -0.260 0.000 2.397 60 Y HA 0.253 4.804 4.550 0.001 0.000 0.335 60 Y C 0.903 176.573 175.900 -0.382 0.000 1.213 60 Y CA 0.468 58.290 58.100 -0.463 0.000 1.391 60 Y CB 0.719 38.524 38.460 -1.092 0.000 1.293 60 Y HN 0.719 nan 8.280 nan 0.000 0.557 61 D N 2.350 122.699 120.400 -0.085 0.000 3.134 61 D HA 0.087 4.728 4.640 0.001 0.000 0.248 61 D C -1.386 174.982 176.300 0.113 0.000 1.273 61 D CA 0.007 54.011 54.000 0.006 0.000 0.904 61 D CB -0.959 39.843 40.800 0.003 0.000 1.089 61 D HN 0.375 nan 8.370 nan 0.000 0.478 62 Y N -2.637 117.738 120.300 0.125 0.000 2.615 62 Y HA 0.558 5.109 4.550 0.001 0.000 0.341 62 Y C -1.061 174.646 175.900 -0.321 0.000 1.089 62 Y CA -1.621 56.392 58.100 -0.144 0.000 1.049 62 Y CB 0.450 38.869 38.460 -0.068 0.000 1.296 62 Y HN -0.108 nan 8.280 nan 0.000 0.470 63 H N 2.514 121.694 119.070 0.184 0.000 2.552 63 H HA 0.450 5.006 4.556 0.001 0.000 0.311 63 H C -2.370 173.018 175.328 0.100 0.000 1.071 63 H CA -1.812 54.221 56.048 -0.024 0.000 1.307 63 H CB 0.960 30.629 29.762 -0.155 0.000 1.416 63 H HN 0.458 nan 8.280 nan 0.000 0.464 64 P HA 0.109 nan 4.420 nan 0.000 0.276 64 P C -2.576 174.736 177.300 0.020 0.000 1.244 64 P CA -1.659 61.510 63.100 0.115 0.000 0.801 64 P CB 0.657 32.409 31.700 0.086 0.000 1.006 65 P HA 0.020 nan 4.420 nan 0.000 0.270 65 P C 0.583 177.880 177.300 -0.006 0.000 1.223 65 P CA -0.096 62.997 63.100 -0.011 0.000 0.785 65 P CB 0.440 32.123 31.700 -0.029 0.000 0.923 66 A N 2.035 124.870 122.820 0.026 0.000 1.972 66 A HA -0.191 4.129 4.320 0.001 0.000 0.219 66 A C 1.608 179.169 177.584 -0.039 0.000 1.169 66 A CA 1.905 53.988 52.037 0.077 0.000 0.635 66 A CB -1.233 17.830 19.000 0.105 0.000 0.810 66 A HN 0.668 nan 8.150 nan 0.000 0.446 67 D N -0.797 119.556 120.400 -0.078 0.000 2.378 67 D HA -0.081 4.559 4.640 0.001 0.000 0.227 67 D C 1.146 177.290 176.300 -0.260 0.000 1.012 67 D CA 0.698 54.601 54.000 -0.161 0.000 0.905 67 D CB -0.146 40.608 40.800 -0.076 0.000 0.895 67 D HN 0.267 nan 8.370 nan 0.000 0.532 68 K N -0.156 120.141 120.400 -0.172 0.000 2.374 68 K HA 0.239 4.559 4.320 0.001 0.000 0.196 68 K C 0.249 176.768 176.600 -0.135 0.000 1.023 68 K CA -0.138 56.096 56.287 -0.089 0.000 1.103 68 K CB 1.090 33.596 32.500 0.010 0.000 0.848 68 K HN 0.251 nan 8.250 nan 0.000 0.528 69 L N 1.431 122.495 121.223 -0.266 0.000 2.298 69 L HA 0.359 4.699 4.340 0.001 0.000 0.284 69 L C -0.790 175.903 176.870 -0.294 0.000 1.013 69 L CA -0.840 53.912 54.840 -0.146 0.000 0.824 69 L CB 0.737 42.771 42.059 -0.041 0.000 1.221 69 L HN -0.059 nan 8.230 nan 0.000 0.418 70 Y N 1.400 121.725 120.300 0.041 0.000 2.587 70 Y HA 0.436 4.987 4.550 0.001 0.000 0.337 70 Y C 0.229 176.110 175.900 -0.031 0.000 1.065 70 Y CA -1.132 56.977 58.100 0.015 0.000 1.126 70 Y CB 1.482 39.952 38.460 0.016 0.000 1.279 70 Y HN 0.073 nan 8.280 nan 0.000 0.489 71 V N 1.856 121.800 119.914 0.050 0.000 2.617 71 V HA 0.196 4.317 4.120 0.001 0.000 0.304 71 V C 0.988 177.104 176.094 0.036 0.000 1.040 71 V CA 1.827 64.057 62.300 -0.117 0.000 1.149 71 V CB -0.020 31.477 31.823 -0.544 0.000 0.914 71 V HN 1.117 nan 8.190 nan 0.000 0.487 72 G N 3.818 112.655 108.800 0.062 0.000 2.195 72 G HA2 -0.248 3.713 3.960 0.001 0.000 0.246 72 G HA3 -0.248 3.713 3.960 0.001 0.000 0.246 72 G C 0.415 175.401 174.900 0.143 0.000 0.984 72 G CA 0.119 45.319 45.100 0.168 0.000 0.633 72 G HN 0.757 nan 8.290 nan 0.000 0.525 73 S N 0.423 116.191 115.700 0.114 0.000 2.549 73 S HA 0.440 4.910 4.470 0.001 0.000 0.286 73 S C 0.616 175.238 174.600 0.036 0.000 1.314 73 S CA -0.035 58.221 58.200 0.094 0.000 1.062 73 S CB 1.144 64.406 63.200 0.103 0.000 0.865 73 S HN 0.560 nan 8.310 nan 0.000 0.498 74 R N 2.525 123.041 120.500 0.026 0.000 2.234 74 R HA 0.460 4.801 4.340 0.001 0.000 0.324 74 R C -0.552 175.715 176.300 -0.055 0.000 1.054 74 R CA -0.276 55.822 56.100 -0.002 0.000 0.912 74 R CB 0.052 30.355 30.300 0.005 0.000 1.030 74 R HN 0.482 nan 8.270 nan 0.000 0.455 75 V N 1.035 120.886 119.914 -0.104 0.000 3.130 75 V HA 0.717 4.837 4.120 0.001 0.000 0.310 75 V C -0.873 175.071 176.094 -0.251 0.000 1.158 75 V CA -1.015 61.191 62.300 -0.157 0.000 1.029 75 V CB 2.364 34.093 31.823 -0.157 0.000 1.057 75 V HN 0.284 nan 8.190 nan 0.000 0.436 76 V N 1.456 121.203 119.914 -0.279 0.000 2.513 76 V HA 0.951 5.071 4.120 0.001 0.000 0.299 76 V C 0.431 176.549 176.094 0.039 0.000 1.035 76 V CA 0.401 62.500 62.300 -0.337 0.000 0.889 76 V CB 1.180 32.584 31.823 -0.699 0.000 0.988 76 V HN 1.537 nan 8.190 nan 0.000 0.440 77 A N 3.843 126.785 122.820 0.204 0.000 2.515 77 A HA 0.690 5.010 4.320 0.001 0.000 0.296 77 A C -0.594 177.274 177.584 0.474 0.000 1.094 77 A CA -0.893 51.331 52.037 0.311 0.000 0.718 77 A CB 1.471 20.576 19.000 0.175 0.000 1.307 77 A HN 0.720 nan 8.150 nan 0.000 0.408 78 K N 1.106 121.732 120.400 0.376 0.000 2.402 78 K HA 0.154 4.474 4.320 0.001 0.000 0.285 78 K C -1.342 175.489 176.600 0.385 0.000 1.054 78 K CA 0.233 56.721 56.287 0.336 0.000 1.001 78 K CB 0.063 32.699 32.500 0.226 0.000 0.946 78 K HN 0.660 nan 8.250 nan 0.000 0.473 79 Y N 4.386 124.772 120.300 0.143 0.000 2.341 79 Y HA 0.227 4.778 4.550 0.001 0.000 0.340 79 Y C -0.719 175.142 175.900 -0.064 0.000 0.997 79 Y CA -0.406 57.605 58.100 -0.148 0.000 1.149 79 Y CB 0.866 39.080 38.460 -0.411 0.000 1.171 79 Y HN 0.507 nan 8.280 nan 0.000 0.494 80 K N 4.917 125.308 120.400 -0.015 0.000 2.565 80 K HA 0.218 4.538 4.320 0.001 0.000 0.249 80 K C -1.243 175.340 176.600 -0.029 0.000 0.958 80 K CA -0.552 55.748 56.287 0.021 0.000 0.806 80 K CB 0.925 33.452 32.500 0.045 0.000 1.194 80 K HN 0.720 nan 8.250 nan 0.000 0.434 81 D N 3.072 123.419 120.400 -0.088 0.000 2.540 81 D HA 0.200 4.840 4.640 0.001 0.000 0.229 81 D C 0.921 177.235 176.300 0.024 0.000 1.250 81 D CA 0.324 54.259 54.000 -0.108 0.000 0.817 81 D CB 0.746 41.217 40.800 -0.548 0.000 1.060 81 D HN 0.788 nan 8.370 nan 0.000 0.508 82 G N 1.077 109.894 108.800 0.028 0.000 2.299 82 G HA2 -0.358 3.603 3.960 0.001 0.000 0.237 82 G HA3 -0.358 3.603 3.960 0.001 0.000 0.237 82 G C 0.958 175.855 174.900 -0.006 0.000 1.027 82 G CA 0.316 45.436 45.100 0.033 0.000 0.619 82 G HN 0.459 nan 8.290 nan 0.000 0.513 83 N N 0.427 119.111 118.700 -0.026 0.000 2.197 83 N HA 0.300 5.040 4.740 0.001 0.000 0.201 83 N C 0.427 175.896 175.510 -0.068 0.000 1.148 83 N CA 0.667 53.693 53.050 -0.039 0.000 0.883 83 N CB 0.454 38.923 38.487 -0.030 0.000 1.012 83 N HN 0.808 nan 8.380 nan 0.000 0.507 84 Q N -0.644 119.100 119.800 -0.093 0.000 2.578 84 Q HA 0.506 4.846 4.340 0.001 0.000 0.284 84 Q C -2.010 173.834 176.000 -0.260 0.000 0.960 84 Q CA -0.917 54.757 55.803 -0.215 0.000 0.809 84 Q CB 2.019 30.688 28.738 -0.115 0.000 1.462 84 Q HN -0.115 nan 8.270 nan 0.000 0.392 85 V N 1.635 121.201 119.914 -0.581 0.000 2.623 85 V HA 0.826 4.946 4.120 0.001 0.000 0.304 85 V C -2.049 173.635 176.094 -0.683 0.000 1.054 85 V CA -0.175 61.882 62.300 -0.405 0.000 0.882 85 V CB 1.324 33.009 31.823 -0.230 0.000 1.002 85 V HN 0.854 nan 8.190 nan 0.000 0.424 86 W N 4.252 125.583 121.300 0.053 0.000 3.042 86 W HA 0.650 5.311 4.660 0.001 0.000 0.342 86 W C -1.085 175.503 176.519 0.114 0.000 1.240 86 W CA -0.918 56.451 57.345 0.039 0.000 1.166 86 W CB 1.785 31.226 29.460 -0.032 0.000 1.469 86 W HN 0.393 nan 8.180 nan 0.000 0.579 87 L N 2.207 123.657 121.223 0.379 0.000 2.276 87 L HA 0.437 4.778 4.340 0.001 0.000 0.286 87 L C -1.009 176.095 176.870 0.391 0.000 1.061 87 L CA -0.608 54.413 54.840 0.301 0.000 0.807 87 L CB 0.296 42.430 42.059 0.124 0.000 1.177 87 L HN 0.364 nan 8.230 nan 0.000 0.429 88 Y N 1.907 122.348 120.300 0.236 0.000 2.553 88 Y HA 0.642 5.192 4.550 0.001 0.000 0.347 88 Y C -0.046 176.005 175.900 0.250 0.000 1.019 88 Y CA -0.795 57.473 58.100 0.280 0.000 1.032 88 Y CB 1.936 40.516 38.460 0.200 0.000 1.284 88 Y HN 0.605 nan 8.280 nan 0.000 0.466 89 A N 1.903 124.742 122.820 0.031 0.000 2.351 89 A HA 0.788 5.108 4.320 0.001 0.000 0.257 89 A C 0.155 177.908 177.584 0.282 0.000 1.087 89 A CA 0.610 52.648 52.037 0.003 0.000 0.798 89 A CB 0.013 19.074 19.000 0.102 0.000 1.033 89 A HN 1.192 nan 8.150 nan 0.000 0.488 90 G N -0.599 108.242 108.800 0.068 0.000 2.554 90 G HA2 0.527 4.487 3.960 0.001 0.000 0.306 90 G HA3 0.527 4.487 3.960 0.001 0.000 0.306 90 G C -1.524 173.351 174.900 -0.041 0.000 1.320 90 G CA -0.556 44.549 45.100 0.008 0.000 0.800 90 G HN 0.586 nan 8.290 nan 0.000 0.481 91 I N 0.893 121.425 120.570 -0.062 0.000 2.498 91 I HA 0.328 4.499 4.170 0.001 0.000 0.290 91 I C 0.110 176.120 176.117 -0.178 0.000 1.032 91 I CA -0.713 60.565 61.300 -0.037 0.000 1.073 91 I CB 1.822 39.880 38.000 0.096 0.000 1.251 91 I HN 0.197 nan 8.210 nan 0.000 0.426 92 V N 5.780 125.605 119.914 -0.148 0.000 2.485 92 V HA 0.080 4.200 4.120 0.001 0.000 0.287 92 V C 1.196 177.117 176.094 -0.287 0.000 1.022 92 V CA 0.388 62.576 62.300 -0.186 0.000 1.067 92 V CB 0.884 32.676 31.823 -0.052 0.000 0.967 92 V HN 0.998 nan 8.190 nan 0.000 0.479 93 A N 4.643 127.142 122.820 -0.535 0.000 2.035 93 A HA 0.302 4.622 4.320 0.001 0.000 0.208 93 A C 0.709 178.102 177.584 -0.318 0.000 1.206 93 A CA 0.266 51.862 52.037 -0.734 0.000 0.773 93 A CB 0.263 18.088 19.000 -1.958 0.000 0.878 93 A HN 0.776 nan 8.150 nan 0.000 0.469 94 E N -0.463 119.596 120.200 -0.235 0.000 2.356 94 E HA 0.441 4.792 4.350 0.001 0.000 0.275 94 E C -1.119 175.433 176.600 -0.081 0.000 0.904 94 E CA -0.522 55.833 56.400 -0.076 0.000 0.757 94 E CB 1.943 31.673 29.700 0.050 0.000 1.232 94 E HN 0.304 nan 8.360 nan 0.000 0.442 95 T N -1.534 112.943 114.554 -0.127 0.000 2.936 95 T HA 0.508 4.859 4.350 0.001 0.000 0.282 95 T C -2.639 171.803 174.700 -0.430 0.000 1.003 95 T CA -2.530 59.359 62.100 -0.350 0.000 1.005 95 T CB 1.175 69.932 68.868 -0.185 0.000 1.097 95 T HN 0.040 nan 8.240 nan 0.000 0.532 96 P HA 0.233 nan 4.420 nan 0.000 0.263 96 P C -0.721 176.442 177.300 -0.229 0.000 1.195 96 P CA 0.122 62.953 63.100 -0.448 0.000 0.762 96 P CB 0.074 31.486 31.700 -0.479 0.000 0.799 97 N N 0.402 119.006 118.700 -0.159 0.000 3.039 97 N HA 0.184 4.925 4.740 0.001 0.000 0.257 97 N C 0.308 175.766 175.510 -0.088 0.000 1.497 97 N CA -0.924 52.069 53.050 -0.095 0.000 0.861 97 N CB 0.021 38.479 38.487 -0.048 0.000 1.479 97 N HN -0.100 nan 8.380 nan 0.000 0.547 98 V N 0.271 120.149 119.914 -0.061 0.000 2.343 98 V HA -0.179 3.942 4.120 0.001 0.000 0.247 98 V C 2.012 178.071 176.094 -0.059 0.000 1.051 98 V CA 1.832 64.098 62.300 -0.056 0.000 1.036 98 V CB -0.778 31.022 31.823 -0.038 0.000 0.654 98 V HN 0.665 nan 8.190 nan 0.000 0.451 99 K N 1.009 121.385 120.400 -0.040 0.000 2.217 99 K HA -0.108 4.213 4.320 0.001 0.000 0.202 99 K C 1.392 177.956 176.600 -0.059 0.000 1.051 99 K CA 1.380 57.651 56.287 -0.026 0.000 0.952 99 K CB -0.164 32.343 32.500 0.012 0.000 0.736 99 K HN 0.716 nan 8.250 nan 0.000 0.453 100 N N 0.095 118.731 118.700 -0.106 0.000 2.235 100 N HA 0.017 4.757 4.740 0.001 0.000 0.209 100 N C -0.830 174.471 175.510 -0.348 0.000 1.122 100 N CA -0.101 52.786 53.050 -0.271 0.000 0.845 100 N CB 0.294 38.653 38.487 -0.214 0.000 1.004 100 N HN -0.105 nan 8.380 nan 0.000 0.499 101 K N 0.869 121.141 120.400 -0.212 0.000 3.096 101 K HA -0.176 4.145 4.320 0.001 0.000 0.266 101 K C -0.634 175.856 176.600 -0.182 0.000 1.043 101 K CA 0.722 56.901 56.287 -0.180 0.000 0.758 101 K CB -1.842 30.547 32.500 -0.185 0.000 1.260 101 K HN 0.399 nan 8.250 nan 0.000 0.481 102 L N -1.851 119.262 121.223 -0.183 0.000 3.548 102 L HA -0.314 4.027 4.340 0.001 0.000 0.443 102 L C 0.315 177.059 176.870 -0.210 0.000 1.286 102 L CA 1.018 55.745 54.840 -0.189 0.000 0.863 102 L CB -1.345 40.634 42.059 -0.133 0.000 1.734 102 L HN 0.335 nan 8.230 nan 0.000 0.873 103 R N -0.770 119.587 120.500 -0.238 0.000 2.919 103 R HA 0.776 5.116 4.340 0.001 0.000 0.260 103 R C -0.681 175.521 176.300 -0.163 0.000 1.067 103 R CA -0.812 55.210 56.100 -0.130 0.000 1.003 103 R CB 1.338 31.579 30.300 -0.098 0.000 1.192 103 R HN -0.067 nan 8.270 nan 0.000 0.488 104 F N 1.225 121.216 119.950 0.068 0.000 2.420 104 F HA 0.316 4.843 4.527 0.001 0.000 0.342 104 F C -0.081 175.727 175.800 0.013 0.000 1.113 104 F CA -0.841 57.169 58.000 0.015 0.000 1.059 104 F CB 1.185 40.140 39.000 -0.074 0.000 1.128 104 F HN 0.101 nan 8.300 nan 0.000 0.475 105 L N 5.508 126.733 121.223 0.004 0.000 2.290 105 L HA 0.485 4.825 4.340 0.001 0.000 0.284 105 L C -0.831 175.769 176.870 -0.451 0.000 1.078 105 L CA -0.266 54.319 54.840 -0.425 0.000 0.815 105 L CB 0.192 41.884 42.059 -0.612 0.000 1.162 105 L HN 0.301 nan 8.230 nan 0.000 0.435 106 I N 5.792 126.075 120.570 -0.479 0.000 2.378 106 I HA 0.263 4.433 4.170 0.001 0.000 0.291 106 I C -0.692 175.149 176.117 -0.460 0.000 0.992 106 I CA -0.429 60.532 61.300 -0.566 0.000 1.154 106 I CB 1.173 38.718 38.000 -0.758 0.000 1.315 106 I HN 0.345 nan 8.210 nan 0.000 0.448 107 F N 5.968 125.651 119.950 -0.445 0.000 2.350 107 F HA 0.402 4.930 4.527 0.001 0.000 0.365 107 F C 0.256 175.960 175.800 -0.161 0.000 1.122 107 F CA -1.104 56.724 58.000 -0.287 0.000 1.139 107 F CB 0.038 38.886 39.000 -0.253 0.000 1.220 107 F HN 0.172 nan 8.300 nan 0.000 0.499 108 F N 2.309 122.418 119.950 0.265 0.000 2.406 108 F HA 0.139 4.666 4.527 0.001 0.000 0.327 108 F C 1.674 177.698 175.800 0.375 0.000 1.153 108 F CA -0.056 58.171 58.000 0.379 0.000 1.218 108 F CB 0.488 39.813 39.000 0.543 0.000 1.215 108 F HN 0.351 nan 8.300 nan 0.000 0.570 109 D N 0.180 120.977 120.400 0.661 0.000 2.263 109 D HA -0.157 4.483 4.640 0.001 0.000 0.208 109 D C 1.507 178.055 176.300 0.414 0.000 0.971 109 D CA 1.344 55.616 54.000 0.454 0.000 0.867 109 D CB -0.320 40.695 40.800 0.358 0.000 0.929 109 D HN 0.520 nan 8.370 nan 0.000 0.492 110 D N -1.331 119.377 120.400 0.514 0.000 2.339 110 D HA 0.101 4.741 4.640 0.001 0.000 0.217 110 D C 1.510 177.956 176.300 0.244 0.000 1.050 110 D CA 0.734 54.924 54.000 0.317 0.000 0.856 110 D CB 0.088 41.018 40.800 0.216 0.000 0.922 110 D HN 0.218 nan 8.370 nan 0.000 0.518 111 G N -0.095 108.862 108.800 0.262 0.000 2.213 111 G HA2 -0.308 3.653 3.960 0.001 0.000 0.236 111 G HA3 -0.308 3.653 3.960 0.001 0.000 0.236 111 G C -0.080 174.927 174.900 0.178 0.000 0.991 111 G CA 0.059 45.239 45.100 0.134 0.000 0.629 111 G HN 0.428 nan 8.290 nan 0.000 0.517 112 Y N 2.057 122.470 120.300 0.189 0.000 2.497 112 Y HA 0.522 5.073 4.550 0.001 0.000 0.334 112 Y C 0.391 176.447 175.900 0.260 0.000 1.199 112 Y CA -0.277 57.926 58.100 0.171 0.000 1.425 112 Y CB 0.871 39.376 38.460 0.075 0.000 1.291 112 Y HN 0.742 nan 8.280 nan 0.000 0.562 113 A N 4.256 126.790 122.820 -0.477 0.000 2.355 113 A HA 0.711 5.031 4.320 0.001 0.000 0.317 113 A C -0.947 176.221 177.584 -0.694 0.000 1.094 113 A CA -0.348 51.496 52.037 -0.322 0.000 0.764 113 A CB 1.390 20.370 19.000 -0.033 0.000 1.230 113 A HN 0.677 nan 8.150 nan 0.000 0.448 114 S N 0.580 116.013 115.700 -0.445 0.000 2.537 114 S HA 0.636 5.107 4.470 0.001 0.000 0.270 114 S C -1.824 172.588 174.600 -0.314 0.000 1.142 114 S CA -0.369 57.603 58.200 -0.380 0.000 0.870 114 S CB 0.660 63.773 63.200 -0.145 0.000 1.112 114 S HN 0.491 nan 8.310 nan 0.000 0.466 115 Y N 2.273 122.474 120.300 -0.165 0.000 2.316 115 Y HA 0.512 5.062 4.550 0.001 0.000 0.331 115 Y C 0.701 176.570 175.900 -0.052 0.000 1.083 115 Y CA -0.109 57.926 58.100 -0.108 0.000 1.206 115 Y CB 1.228 39.608 38.460 -0.134 0.000 1.195 115 Y HN 0.542 nan 8.280 nan 0.000 0.497 116 V N -0.330 119.686 119.914 0.170 0.000 3.158 116 V HA 0.836 4.956 4.120 0.001 0.000 0.311 116 V C -0.214 175.975 176.094 0.158 0.000 1.181 116 V CA -0.925 61.448 62.300 0.122 0.000 1.054 116 V CB 1.660 33.534 31.823 0.084 0.000 1.085 116 V HN 0.720 nan 8.190 nan 0.000 0.446 117 T N -1.849 112.755 114.554 0.083 0.000 2.927 117 T HA 0.367 4.718 4.350 0.001 0.000 0.281 117 T C 0.854 175.560 174.700 0.011 0.000 0.998 117 T CA 0.369 62.526 62.100 0.094 0.000 1.019 117 T CB 1.539 70.410 68.868 0.006 0.000 1.061 117 T HN 0.922 nan 8.240 nan 0.000 0.518 118 Q N 0.661 120.503 119.800 0.070 0.000 2.173 118 Q HA -0.184 4.156 4.340 0.001 0.000 0.208 118 Q C 2.038 177.824 176.000 -0.358 0.000 0.989 118 Q CA 2.164 57.884 55.803 -0.138 0.000 0.872 118 Q CB -0.436 28.329 28.738 0.046 0.000 0.909 118 Q HN 0.906 nan 8.270 nan 0.000 0.420 119 S N -1.217 114.239 115.700 -0.405 0.000 2.607 119 S HA -0.008 4.462 4.470 0.001 0.000 0.224 119 S C 0.710 174.792 174.600 -0.863 0.000 0.969 119 S CA 0.461 58.155 58.200 -0.842 0.000 0.927 119 S CB 0.207 63.138 63.200 -0.449 0.000 0.772 119 S HN 0.378 nan 8.310 nan 0.000 0.533 120 E N 0.334 120.262 120.200 -0.453 0.000 2.548 120 E HA 0.385 4.736 4.350 0.001 0.000 0.206 120 E C -0.576 175.914 176.600 -0.182 0.000 1.005 120 E CA -0.120 56.157 56.400 -0.204 0.000 0.951 120 E CB 0.548 30.223 29.700 -0.043 0.000 1.035 120 E HN 0.486 nan 8.360 nan 0.000 0.470 121 L N 0.870 121.882 121.223 -0.352 0.000 2.362 121 L HA 0.510 4.850 4.340 0.001 0.000 0.271 121 L C -1.151 175.486 176.870 -0.387 0.000 1.002 121 L CA -1.003 53.665 54.840 -0.287 0.000 0.818 121 L CB 1.286 43.107 42.059 -0.397 0.000 1.298 121 L HN 0.002 nan 8.230 nan 0.000 0.420 122 Y N 2.030 122.297 120.300 -0.055 0.000 2.442 122 Y HA 0.434 4.985 4.550 0.001 0.000 0.344 122 Y C -2.359 173.448 175.900 -0.154 0.000 0.976 122 Y CA -2.477 55.558 58.100 -0.108 0.000 1.040 122 Y CB 1.940 40.309 38.460 -0.152 0.000 1.228 122 Y HN 0.337 nan 8.280 nan 0.000 0.451 123 P HA 0.293 nan 4.420 nan 0.000 0.286 123 P C -0.324 176.971 177.300 -0.008 0.000 1.269 123 P CA -0.186 62.937 63.100 0.038 0.000 0.787 123 P CB 1.242 33.024 31.700 0.136 0.000 0.920 124 I N 2.796 123.321 120.570 -0.075 0.000 2.692 124 I HA -0.056 4.114 4.170 0.001 0.000 0.284 124 I C 1.732 177.770 176.117 -0.132 0.000 1.159 124 I CA 0.025 61.251 61.300 -0.125 0.000 1.423 124 I CB 0.488 38.440 38.000 -0.080 0.000 1.380 124 I HN 0.469 nan 8.210 nan 0.000 0.580 125 C N 4.517 123.624 119.300 -0.322 0.000 2.453 125 C HA -0.012 4.448 4.460 0.001 0.000 0.277 125 C C 1.261 176.152 174.990 -0.166 0.000 1.262 125 C CA 0.425 59.158 59.018 -0.476 0.000 1.718 125 C CB -0.793 26.501 27.740 -0.743 0.000 2.031 125 C HN 0.594 nan 8.230 nan 0.000 0.480 126 R N 0.589 120.988 120.500 -0.169 0.000 2.651 126 R HA 0.290 4.631 4.340 0.001 0.000 0.282 126 R C -2.880 173.379 176.300 -0.068 0.000 1.565 126 R CA -1.435 54.609 56.100 -0.093 0.000 1.661 126 R CB -0.074 30.159 30.300 -0.111 0.000 1.189 126 R HN 0.402 nan 8.270 nan 0.000 0.621 127 P HA 0.122 nan 4.420 nan 0.000 0.272 127 P C 0.320 177.576 177.300 -0.074 0.000 1.230 127 P CA -0.328 62.742 63.100 -0.050 0.000 0.788 127 P CB 1.158 32.839 31.700 -0.031 0.000 0.949 128 L N 1.666 122.826 121.223 -0.106 0.000 2.464 128 L HA 0.111 4.451 4.340 0.001 0.000 0.264 128 L C 2.353 179.118 176.870 -0.176 0.000 1.199 128 L CA -0.178 54.578 54.840 -0.139 0.000 0.818 128 L CB -0.040 41.915 42.059 -0.173 0.000 1.102 128 L HN 0.515 nan 8.230 nan 0.000 0.473 129 K N 1.371 121.669 120.400 -0.169 0.000 2.020 129 K HA -0.132 4.189 4.320 0.001 0.000 0.212 129 K C 0.214 176.633 176.600 -0.301 0.000 1.050 129 K CA 1.600 57.781 56.287 -0.176 0.000 0.929 129 K CB 0.116 32.537 32.500 -0.130 0.000 0.714 129 K HN 0.414 nan 8.250 nan 0.000 0.443 130 K N 1.384 121.500 120.400 -0.473 0.000 2.266 130 K HA 0.050 4.371 4.320 0.001 0.000 0.274 130 K C 0.750 176.682 176.600 -1.114 0.000 1.090 130 K CA 0.006 55.656 56.287 -1.061 0.000 0.925 130 K CB 1.437 33.309 32.500 -1.046 0.000 1.225 130 K HN 0.299 nan 8.250 nan 0.000 0.458 131 T N -1.058 113.007 114.554 -0.815 0.000 2.803 131 T HA -0.176 4.174 4.350 0.001 0.000 0.269 131 T C 1.548 176.145 174.700 -0.172 0.000 1.052 131 T CA 0.847 62.762 62.100 -0.308 0.000 1.136 131 T CB -0.378 68.461 68.868 -0.050 0.000 0.864 131 T HN 0.809 nan 8.240 nan 0.000 0.467 132 W N 1.824 123.161 121.300 0.062 0.000 2.699 132 W HA 0.359 5.019 4.660 0.001 0.000 0.249 132 W C 1.452 178.017 176.519 0.078 0.000 1.280 132 W CA -0.036 57.358 57.345 0.082 0.000 1.345 132 W CB -0.431 29.087 29.460 0.097 0.000 1.128 132 W HN 0.203 nan 8.180 nan 0.000 0.642 133 E N 1.127 121.185 120.200 -0.236 0.000 2.409 133 E HA -0.175 4.175 4.350 0.001 0.000 0.198 133 E C 0.934 177.552 176.600 0.030 0.000 1.024 133 E CA 1.258 57.622 56.400 -0.061 0.000 0.861 133 E CB -0.228 29.366 29.700 -0.176 0.000 0.788 133 E HN 0.482 nan 8.360 nan 0.000 0.521 134 D N -0.074 120.349 120.400 0.038 0.000 2.368 134 D HA 0.023 4.663 4.640 0.001 0.000 0.218 134 D C 0.275 176.662 176.300 0.144 0.000 1.112 134 D CA -0.168 53.878 54.000 0.078 0.000 0.834 134 D CB -0.240 40.588 40.800 0.046 0.000 0.953 134 D HN 0.067 nan 8.370 nan 0.000 0.505 135 I N 1.409 122.080 120.570 0.169 0.000 2.436 135 I HA 0.027 4.197 4.170 0.001 0.000 0.289 135 I C 1.335 177.546 176.117 0.156 0.000 1.083 135 I CA -0.179 61.233 61.300 0.187 0.000 1.372 135 I CB 0.976 39.115 38.000 0.232 0.000 1.408 135 I HN -0.093 nan 8.210 nan 0.000 0.516 136 E N 3.523 123.802 120.200 0.132 0.000 2.106 136 E HA -0.153 4.198 4.350 0.001 0.000 0.192 136 E C 0.600 177.258 176.600 0.096 0.000 0.984 136 E CA 0.723 57.183 56.400 0.100 0.000 0.806 136 E CB 0.128 29.873 29.700 0.075 0.000 0.750 136 E HN 0.600 nan 8.360 nan 0.000 0.458 137 D N 1.057 121.521 120.400 0.107 0.000 2.346 137 D HA -0.039 4.602 4.640 0.001 0.000 0.260 137 D C 1.262 177.625 176.300 0.105 0.000 1.252 137 D CA -0.174 53.882 54.000 0.094 0.000 0.895 137 D CB 0.713 41.570 40.800 0.095 0.000 1.097 137 D HN -0.028 nan 8.370 nan 0.000 0.489 138 I N 2.874 123.497 120.570 0.089 0.000 2.208 138 I HA -0.254 3.917 4.170 0.001 0.000 0.245 138 I C 2.381 178.559 176.117 0.102 0.000 1.097 138 I CA 0.753 62.111 61.300 0.096 0.000 1.363 138 I CB -1.449 36.597 38.000 0.077 0.000 1.051 138 I HN 0.348 nan 8.210 nan 0.000 0.413 139 S N 0.088 115.840 115.700 0.086 0.000 2.356 139 S HA -0.219 4.252 4.470 0.001 0.000 0.223 139 S C 2.378 177.047 174.600 0.115 0.000 1.032 139 S CA 1.786 60.039 58.200 0.089 0.000 1.005 139 S CB -0.460 62.773 63.200 0.054 0.000 0.867 139 S HN 0.596 nan 8.310 nan 0.000 0.449 140 C N 1.670 121.033 119.300 0.104 0.000 2.453 140 C HA 0.097 4.557 4.460 0.001 0.000 0.277 140 C C 2.845 177.942 174.990 0.179 0.000 1.262 140 C CA 1.378 60.468 59.018 0.119 0.000 1.718 140 C CB -1.483 26.327 27.740 0.116 0.000 2.031 140 C HN 0.750 nan 8.230 nan 0.000 0.480 141 R N 0.468 121.076 120.500 0.179 0.000 2.094 141 R HA -0.164 4.176 4.340 0.001 0.000 0.239 141 R C 1.819 178.211 176.300 0.152 0.000 1.137 141 R CA 2.613 58.843 56.100 0.216 0.000 0.943 141 R CB -0.610 29.829 30.300 0.232 0.000 0.850 141 R HN 0.507 nan 8.270 nan 0.000 0.433 142 D N -0.323 120.154 120.400 0.129 0.000 2.144 142 D HA -0.178 4.463 4.640 0.001 0.000 0.199 142 D C 1.556 177.884 176.300 0.046 0.000 0.984 142 D CA 1.086 55.126 54.000 0.067 0.000 0.834 142 D CB -0.301 40.554 40.800 0.092 0.000 0.955 142 D HN 0.234 nan 8.370 nan 0.000 0.465 143 F N 1.089 121.032 119.950 -0.011 0.000 2.134 143 F HA -0.170 4.358 4.527 0.001 0.000 0.299 143 F C 2.037 177.828 175.800 -0.014 0.000 1.097 143 F CA 0.991 58.986 58.000 -0.008 0.000 1.264 143 F CB 0.043 39.028 39.000 -0.026 0.000 1.001 143 F HN -0.140 nan 8.300 nan 0.000 0.479 144 I N 0.660 121.320 120.570 0.151 0.000 2.252 144 I HA -0.260 3.911 4.170 0.001 0.000 0.245 144 I C 2.385 178.346 176.117 -0.259 0.000 1.102 144 I CA 1.586 62.937 61.300 0.086 0.000 1.385 144 I CB -1.619 36.511 38.000 0.218 0.000 1.064 144 I HN 0.326 nan 8.210 nan 0.000 0.414 145 E N 1.167 121.002 120.200 -0.608 0.000 2.049 145 E HA -0.326 4.024 4.350 0.001 0.000 0.198 145 E C 2.091 178.288 176.600 -0.672 0.000 1.007 145 E CA 2.111 57.759 56.400 -1.252 0.000 0.809 145 E CB 0.003 29.103 29.700 -1.000 0.000 0.749 145 E HN 0.395 nan 8.360 nan 0.000 0.450 146 E N -0.202 119.763 120.200 -0.392 0.000 2.051 146 E HA -0.238 4.113 4.350 0.001 0.000 0.192 146 E C 1.919 178.364 176.600 -0.259 0.000 0.991 146 E CA 1.631 57.860 56.400 -0.285 0.000 0.799 146 E CB -0.712 28.843 29.700 -0.242 0.000 0.748 146 E HN 0.515 nan 8.360 nan 0.000 0.449 147 Y N 0.106 120.162 120.300 -0.408 0.000 2.097 147 Y HA -0.237 4.313 4.550 0.001 0.000 0.282 147 Y C 2.161 178.004 175.900 -0.096 0.000 1.152 147 Y CA 2.182 60.136 58.100 -0.243 0.000 1.136 147 Y CB -0.425 37.930 38.460 -0.176 0.000 0.975 147 Y HN -0.012 nan 8.280 nan 0.000 0.498 148 V N -0.011 119.900 119.914 -0.005 0.000 2.358 148 V HA -0.301 3.819 4.120 0.001 0.000 0.246 148 V C 2.510 178.561 176.094 -0.071 0.000 1.047 148 V CA 2.417 64.710 62.300 -0.011 0.000 1.035 148 V CB -1.183 30.644 31.823 0.007 0.000 0.658 148 V HN 0.734 nan 8.190 nan 0.000 0.452 149 T N -1.352 113.099 114.554 -0.171 0.000 2.857 149 T HA -0.024 4.326 4.350 0.001 0.000 0.266 149 T C 1.882 176.541 174.700 -0.067 0.000 1.048 149 T CA 1.239 63.285 62.100 -0.091 0.000 1.139 149 T CB -0.358 68.439 68.868 -0.117 0.000 0.874 149 T HN 0.419 nan 8.240 nan 0.000 0.455 150 A N 0.214 122.963 122.820 -0.119 0.000 2.014 150 A HA 0.194 4.514 4.320 0.001 0.000 0.218 150 A C 0.954 178.461 177.584 -0.128 0.000 1.163 150 A CA -0.061 51.905 52.037 -0.119 0.000 0.652 150 A CB -1.092 17.822 19.000 -0.143 0.000 0.808 150 A HN 0.663 nan 8.150 nan 0.000 0.449 151 Y N 1.671 121.798 120.300 -0.289 0.000 2.811 151 Y HA 0.109 4.659 4.550 0.001 0.000 0.334 151 Y C -1.133 174.685 175.900 -0.137 0.000 1.247 151 Y CA -0.675 57.255 58.100 -0.284 0.000 1.526 151 Y CB 0.751 39.010 38.460 -0.334 0.000 1.284 151 Y HN 0.162 nan 8.280 nan 0.000 0.586 152 P HA 0.046 nan 4.420 nan 0.000 0.257 152 P C -0.550 176.401 177.300 -0.582 0.000 1.281 152 P CA 0.382 62.746 63.100 -1.226 0.000 0.826 152 P CB -0.576 30.553 31.700 -0.952 0.000 1.237 153 N N 1.658 120.160 118.700 -0.331 0.000 2.406 153 N HA 0.118 4.858 4.740 0.001 0.000 0.265 153 N C -0.006 175.406 175.510 -0.163 0.000 1.203 153 N CA -0.248 52.687 53.050 -0.192 0.000 0.945 153 N CB -0.571 37.839 38.487 -0.128 0.000 1.165 153 N HN 0.178 nan 8.380 nan 0.000 0.485 154 R N 2.485 122.931 120.500 -0.091 0.000 2.472 154 R HA 0.279 4.619 4.340 0.001 0.000 0.294 154 R C -2.738 173.614 176.300 0.087 0.000 1.243 154 R CA -1.276 54.840 56.100 0.026 0.000 1.023 154 R CB 1.480 31.855 30.300 0.125 0.000 1.157 154 R HN 0.480 nan 8.270 nan 0.000 0.530 155 P HA 0.093 nan 4.420 nan 0.000 0.267 155 P C -0.565 176.799 177.300 0.107 0.000 1.209 155 P CA 0.395 63.544 63.100 0.082 0.000 0.763 155 P CB 0.660 32.407 31.700 0.078 0.000 0.816 156 M N 1.677 121.311 119.600 0.057 0.000 2.531 156 M HA 0.358 4.838 4.480 0.001 0.000 0.286 156 M C -0.919 175.382 176.300 0.002 0.000 1.232 156 M CA -1.196 54.106 55.300 0.003 0.000 0.877 156 M CB 2.985 35.584 32.600 -0.001 0.000 1.726 156 M HN 0.006 nan 8.290 nan 0.000 0.463 157 V N 2.964 122.867 119.914 -0.018 0.000 2.481 157 V HA 0.454 4.575 4.120 0.001 0.000 0.286 157 V C -1.121 174.972 176.094 -0.003 0.000 1.042 157 V CA -0.658 61.640 62.300 -0.004 0.000 0.928 157 V CB 1.567 33.390 31.823 -0.001 0.000 0.986 157 V HN 0.697 nan 8.190 nan 0.000 0.462 158 L N 7.478 128.704 121.223 0.005 0.000 2.281 158 L HA 0.519 4.860 4.340 0.001 0.000 0.285 158 L C -0.469 176.405 176.870 0.007 0.000 1.074 158 L CA 0.649 55.495 54.840 0.010 0.000 0.817 158 L CB 0.640 42.706 42.059 0.011 0.000 1.168 158 L HN 0.605 nan 8.230 nan 0.000 0.434 159 L N 4.967 126.197 121.223 0.011 0.000 2.354 159 L HA 0.656 4.996 4.340 0.001 0.000 0.264 159 L C -0.600 176.276 176.870 0.010 0.000 1.008 159 L CA -1.026 53.818 54.840 0.005 0.000 0.819 159 L CB 1.979 44.039 42.059 0.002 0.000 1.339 159 L HN 0.406 nan 8.230 nan 0.000 0.420 160 K N 0.912 121.312 120.400 0.000 0.000 2.426 160 K HA 0.460 4.780 4.320 0.001 0.000 0.251 160 K C -0.897 175.697 176.600 -0.009 0.000 0.941 160 K CA -0.768 55.520 56.287 0.002 0.000 0.808 160 K CB 2.220 34.720 32.500 0.000 0.000 1.265 160 K HN 0.473 nan 8.250 nan 0.000 0.432 161 S N 0.115 115.810 115.700 -0.008 0.000 2.552 161 S HA 0.279 4.749 4.470 0.001 0.000 0.289 161 S C 1.248 175.834 174.600 -0.024 0.000 1.304 161 S CA 1.217 59.404 58.200 -0.021 0.000 1.063 161 S CB 0.191 63.382 63.200 -0.014 0.000 0.848 161 S HN 0.858 nan 8.310 nan 0.000 0.499 162 G N 1.990 110.769 108.800 -0.035 0.000 2.234 162 G HA2 -0.251 3.709 3.960 0.001 0.000 0.235 162 G HA3 -0.251 3.709 3.960 0.001 0.000 0.235 162 G C 0.065 174.946 174.900 -0.032 0.000 0.997 162 G CA 0.125 45.206 45.100 -0.031 0.000 0.623 162 G HN 0.706 nan 8.290 nan 0.000 0.514 163 Q N 0.684 120.465 119.800 -0.032 0.000 2.311 163 Q HA 0.508 4.848 4.340 0.001 0.000 0.272 163 Q C 0.203 176.181 176.000 -0.038 0.000 1.012 163 Q CA -0.109 55.676 55.803 -0.030 0.000 0.891 163 Q CB 0.241 28.964 28.738 -0.026 0.000 1.201 163 Q HN 0.471 nan 8.270 nan 0.000 0.391 164 L N 6.875 128.080 121.223 -0.030 0.000 2.276 164 L HA 0.494 4.835 4.340 0.001 0.000 0.286 164 L C 0.018 176.872 176.870 -0.026 0.000 1.061 164 L CA -0.453 54.369 54.840 -0.030 0.000 0.807 164 L CB 0.505 42.552 42.059 -0.020 0.000 1.177 164 L HN 0.640 nan 8.230 nan 0.000 0.429 165 I N -0.293 120.261 120.570 -0.026 0.000 3.191 165 I HA 0.538 4.709 4.170 0.001 0.000 0.313 165 I C -1.166 174.966 176.117 0.025 0.000 1.193 165 I CA -1.225 60.069 61.300 -0.011 0.000 0.968 165 I CB 2.349 40.342 38.000 -0.012 0.000 1.262 165 I HN 0.374 nan 8.210 nan 0.000 0.456 166 K N 1.585 122.022 120.400 0.061 0.000 2.156 166 K HA 0.621 4.941 4.320 0.001 0.000 0.271 166 K C -0.992 175.834 176.600 0.376 0.000 0.995 166 K CA -0.501 55.909 56.287 0.205 0.000 0.890 166 K CB 1.873 34.465 32.500 0.153 0.000 1.073 166 K HN 0.635 nan 8.250 nan 0.000 0.454 167 T N 1.455 116.280 114.554 0.452 0.000 2.841 167 T HA 0.119 4.469 4.350 0.001 0.000 0.283 167 T C -0.758 174.273 174.700 0.553 0.000 1.000 167 T CA -0.826 61.538 62.100 0.439 0.000 0.977 167 T CB 1.651 70.532 68.868 0.022 0.000 0.979 167 T HN 0.445 nan 8.240 nan 0.000 0.446 168 E N 1.740 122.041 120.200 0.168 0.000 2.354 168 E HA 0.206 4.556 4.350 0.001 0.000 0.269 168 E C -1.413 175.373 176.600 0.310 0.000 1.036 168 E CA -0.272 56.039 56.400 -0.148 0.000 0.876 168 E CB 0.856 30.148 29.700 -0.680 0.000 1.009 168 E HN 0.715 nan 8.360 nan 0.000 0.416 169 W N 3.776 125.148 121.300 0.120 0.000 3.624 169 W HA 0.186 4.846 4.660 0.000 0.000 0.312 169 W C -0.718 175.851 176.519 0.083 0.000 1.203 169 W CA -0.409 56.897 57.345 -0.065 0.000 1.225 169 W CB 0.708 29.820 29.460 -0.581 0.000 1.321 169 W HN 0.764 nan 8.180 nan 0.000 0.506 170 E N 3.638 123.466 120.200 -0.620 0.000 2.440 170 E HA -0.222 4.128 4.350 0.001 0.000 0.246 170 E C 1.156 177.637 176.600 -0.198 0.000 1.165 170 E CA 1.483 57.553 56.400 -0.549 0.000 0.726 170 E CB -1.229 27.956 29.700 -0.858 0.000 1.271 170 E HN 1.325 nan 8.360 nan 0.000 0.397 171 G N -0.560 108.141 108.800 -0.165 0.000 2.184 171 G HA2 -0.367 3.594 3.960 0.001 0.000 0.264 171 G HA3 -0.367 3.594 3.960 0.001 0.000 0.264 171 G C 0.321 175.127 174.900 -0.157 0.000 0.975 171 G CA 1.120 46.130 45.100 -0.149 0.000 0.642 171 G HN 0.827 nan 8.290 nan 0.000 0.536 172 T N -3.347 111.144 114.554 -0.105 0.000 2.887 172 T HA 0.634 4.985 4.350 0.001 0.000 0.292 172 T C -0.602 173.992 174.700 -0.176 0.000 1.087 172 T CA -0.930 61.077 62.100 -0.155 0.000 1.009 172 T CB 1.796 70.582 68.868 -0.136 0.000 1.203 172 T HN 0.458 nan 8.240 nan 0.000 0.518 173 W N 0.217 121.518 121.300 0.002 0.000 2.417 173 W HA 0.654 5.314 4.660 0.000 0.000 0.317 173 W C -1.160 175.342 176.519 -0.028 0.000 1.121 173 W CA -0.401 57.011 57.345 0.112 0.000 1.208 173 W CB 1.027 30.525 29.460 0.064 0.000 1.253 173 W HN 0.605 nan 8.180 nan 0.000 0.533 174 W N 2.253 123.807 121.300 0.424 0.000 2.819 174 W HA 0.443 5.104 4.660 0.001 0.000 0.337 174 W C -0.260 176.388 176.519 0.214 0.000 1.077 174 W CA -1.450 56.089 57.345 0.323 0.000 1.226 174 W CB 0.966 30.694 29.460 0.446 0.000 1.419 174 W HN -0.040 nan 8.180 nan 0.000 0.502 175 K N 2.375 122.988 120.400 0.354 0.000 2.447 175 K HA 0.321 4.641 4.320 0.001 0.000 0.281 175 K C 0.299 176.980 176.600 0.135 0.000 1.031 175 K CA 0.322 56.724 56.287 0.192 0.000 1.019 175 K CB 0.486 33.068 32.500 0.138 0.000 0.918 175 K HN 0.543 nan 8.250 nan 0.000 0.476 176 S N 2.982 118.690 115.700 0.013 0.000 2.638 176 S HA 0.596 5.066 4.470 0.001 0.000 0.274 176 S C -1.143 173.385 174.600 -0.120 0.000 1.157 176 S CA -1.151 56.964 58.200 -0.141 0.000 0.826 176 S CB 2.362 65.322 63.200 -0.399 0.000 1.139 176 S HN 0.686 nan 8.310 nan 0.000 0.474 177 R N 0.853 121.256 120.500 -0.161 0.000 2.621 177 R HA 0.616 4.957 4.340 0.001 0.000 0.284 177 R C -1.697 174.516 176.300 -0.146 0.000 0.998 177 R CA -0.718 55.311 56.100 -0.117 0.000 0.895 177 R CB 1.957 32.206 30.300 -0.084 0.000 1.195 177 R HN 0.654 nan 8.270 nan 0.000 0.450 178 V N 4.968 124.814 119.914 -0.114 0.000 2.485 178 V HA 0.011 4.131 4.120 0.001 0.000 0.287 178 V C 0.753 176.779 176.094 -0.113 0.000 1.022 178 V CA 0.408 62.639 62.300 -0.116 0.000 1.067 178 V CB 1.218 32.997 31.823 -0.072 0.000 0.967 178 V HN 0.847 nan 8.190 nan 0.000 0.479 179 E N 3.108 123.213 120.200 -0.157 0.000 2.166 179 E HA 0.167 4.517 4.350 0.001 0.000 0.192 179 E C 0.618 177.149 176.600 -0.115 0.000 0.967 179 E CA 0.432 56.747 56.400 -0.143 0.000 0.840 179 E CB 0.781 30.368 29.700 -0.189 0.000 0.795 179 E HN 0.828 nan 8.360 nan 0.000 0.470 180 E N -0.379 119.733 120.200 -0.147 0.000 2.390 180 E HA 0.385 4.735 4.350 0.001 0.000 0.280 180 E C -1.681 174.933 176.600 0.024 0.000 0.992 180 E CA -0.407 55.964 56.400 -0.048 0.000 0.790 180 E CB 2.446 32.116 29.700 -0.049 0.000 1.248 180 E HN -0.234 nan 8.360 nan 0.000 0.447 181 V N 2.332 122.330 119.914 0.141 0.000 2.604 181 V HA 0.437 4.557 4.120 0.001 0.000 0.305 181 V C -1.127 175.136 176.094 0.282 0.000 1.043 181 V CA -0.614 61.813 62.300 0.211 0.000 0.888 181 V CB 1.907 33.802 31.823 0.121 0.000 0.995 181 V HN 0.665 nan 8.190 nan 0.000 0.429 182 D N 2.979 123.595 120.400 0.360 0.000 2.386 182 D HA 0.561 5.201 4.640 0.001 0.000 0.247 182 D C 0.606 177.045 176.300 0.232 0.000 1.336 182 D CA 0.906 55.041 54.000 0.226 0.000 0.976 182 D CB 1.409 42.292 40.800 0.140 0.000 1.257 182 D HN 0.844 nan 8.370 nan 0.000 0.570 183 G N 2.969 111.845 108.800 0.127 0.000 2.660 183 G HA2 -0.343 3.618 3.960 0.001 0.000 0.321 183 G HA3 -0.343 3.618 3.960 0.001 0.000 0.321 183 G C 0.948 176.017 174.900 0.283 0.000 1.246 183 G CA 0.588 45.793 45.100 0.176 0.000 1.000 183 G HN 0.624 nan 8.290 nan 0.000 0.550 184 S N 0.753 116.706 115.700 0.422 0.000 2.605 184 S HA 0.445 4.916 4.470 0.001 0.000 0.217 184 S C 0.734 175.538 174.600 0.339 0.000 0.958 184 S CA 0.179 58.596 58.200 0.361 0.000 0.919 184 S CB -0.192 63.302 63.200 0.489 0.000 0.780 184 S HN 0.441 nan 8.310 nan 0.000 0.507 185 L N 0.890 122.331 121.223 0.364 0.000 2.330 185 L HA 0.708 5.049 4.340 0.001 0.000 0.271 185 L C -0.424 176.714 176.870 0.447 0.000 1.013 185 L CA -0.761 54.313 54.840 0.390 0.000 0.816 185 L CB 1.735 44.019 42.059 0.374 0.000 1.287 185 L HN -0.075 nan 8.230 nan 0.000 0.435 186 V N 2.744 122.891 119.914 0.389 0.000 2.735 186 V HA 0.486 4.607 4.120 0.001 0.000 0.310 186 V C -0.626 175.443 176.094 -0.041 0.000 1.061 186 V CA -0.637 61.782 62.300 0.199 0.000 0.913 186 V CB 2.237 34.097 31.823 0.062 0.000 1.005 186 V HN 0.796 nan 8.190 nan 0.000 0.428 187 R N 6.208 126.374 120.500 -0.556 0.000 2.207 187 R HA 0.511 4.851 4.340 0.001 0.000 0.334 187 R C -0.946 175.069 176.300 -0.474 0.000 1.013 187 R CA -0.579 54.933 56.100 -0.979 0.000 0.858 187 R CB 0.657 30.030 30.300 -1.545 0.000 1.094 187 R HN 0.646 nan 8.270 nan 0.000 0.457 188 I N 5.818 126.173 120.570 -0.357 0.000 2.359 188 I HA 0.177 4.348 4.170 0.001 0.000 0.294 188 I C -0.278 175.642 176.117 -0.329 0.000 0.987 188 I CA -0.993 60.109 61.300 -0.330 0.000 1.225 188 I CB 1.341 39.113 38.000 -0.381 0.000 1.366 188 I HN 0.523 nan 8.210 nan 0.000 0.466 189 L N 7.602 128.645 121.223 -0.301 0.000 2.257 189 L HA 0.454 4.795 4.340 0.001 0.000 0.290 189 L C -0.870 175.834 176.870 -0.277 0.000 1.044 189 L CA 0.098 54.812 54.840 -0.209 0.000 0.810 189 L CB 0.269 42.242 42.059 -0.143 0.000 1.193 189 L HN 0.199 nan 8.230 nan 0.000 0.425 190 F N 5.801 125.639 119.950 -0.185 0.000 2.471 190 F HA 0.166 4.693 4.527 0.001 0.000 0.365 190 F C 1.210 176.937 175.800 -0.122 0.000 1.095 190 F CA 0.041 57.929 58.000 -0.186 0.000 1.174 190 F CB 0.590 39.342 39.000 -0.414 0.000 1.105 190 F HN 0.534 nan 8.300 nan 0.000 0.535 191 L N 2.067 123.341 121.223 0.084 0.000 2.072 191 L HA -0.141 4.200 4.340 0.001 0.000 0.205 191 L C 2.040 178.958 176.870 0.080 0.000 1.079 191 L CA 1.032 55.906 54.840 0.058 0.000 0.752 191 L CB -0.272 41.818 42.059 0.052 0.000 0.906 191 L HN 0.604 nan 8.230 nan 0.000 0.436 192 D N 0.066 120.558 120.400 0.153 0.000 2.117 192 D HA -0.161 4.480 4.640 0.001 0.000 0.198 192 D C 1.285 177.620 176.300 0.059 0.000 0.982 192 D CA 1.253 55.342 54.000 0.149 0.000 0.828 192 D CB 0.135 41.108 40.800 0.289 0.000 0.967 192 D HN 0.305 nan 8.370 nan 0.000 0.464 193 D N 0.317 120.699 120.400 -0.031 0.000 2.350 193 D HA 0.009 4.649 4.640 0.001 0.000 0.213 193 D C 0.289 176.523 176.300 -0.111 0.000 1.031 193 D CA 0.135 54.054 54.000 -0.135 0.000 0.861 193 D CB 0.224 40.801 40.800 -0.371 0.000 0.926 193 D HN 0.190 nan 8.370 nan 0.000 0.520 194 K N 0.696 121.060 120.400 -0.060 0.000 3.148 194 K HA -0.253 4.067 4.320 0.001 0.000 0.267 194 K C -0.193 176.361 176.600 -0.077 0.000 0.996 194 K CA 0.457 56.714 56.287 -0.051 0.000 0.737 194 K CB -1.517 30.960 32.500 -0.038 0.000 1.308 194 K HN 0.393 nan 8.250 nan 0.000 0.470 195 R N -1.458 118.983 120.500 -0.098 0.000 2.807 195 R HA 0.692 5.032 4.340 0.001 0.000 0.276 195 R C -0.615 175.659 176.300 -0.044 0.000 0.979 195 R CA -1.017 55.014 56.100 -0.115 0.000 0.928 195 R CB 1.463 31.629 30.300 -0.224 0.000 1.191 195 R HN 0.076 nan 8.270 nan 0.000 0.471 196 C N 0.600 119.863 119.300 -0.063 0.000 2.399 196 C HA 0.617 5.078 4.460 0.001 0.000 0.348 196 C C -0.386 174.580 174.990 -0.040 0.000 1.183 196 C CA -0.259 58.716 59.018 -0.072 0.000 2.023 196 C CB 1.139 28.782 27.740 -0.161 0.000 2.361 196 C HN 0.931 nan 8.230 nan 0.000 0.521 197 E N 0.003 120.179 120.200 -0.039 0.000 2.321 197 E HA 0.330 4.680 4.350 0.001 0.000 0.278 197 E C -1.905 174.682 176.600 -0.021 0.000 0.902 197 E CA -0.444 55.990 56.400 0.057 0.000 0.758 197 E CB 1.085 30.910 29.700 0.209 0.000 1.213 197 E HN 0.685 nan 8.360 nan 0.000 0.426 198 W N 4.604 126.013 121.300 0.182 0.000 2.287 198 W HA 0.459 5.120 4.660 0.001 0.000 0.313 198 W C -0.110 176.492 176.519 0.138 0.000 1.267 198 W CA -0.183 57.252 57.345 0.150 0.000 1.201 198 W CB 0.635 30.183 29.460 0.147 0.000 1.196 198 W HN 0.296 nan 8.180 nan 0.000 0.536 199 I N 3.639 124.413 120.570 0.339 0.000 2.686 199 I HA 0.120 4.290 4.170 0.001 0.000 0.295 199 I C -0.770 175.489 176.117 0.236 0.000 1.114 199 I CA -1.593 59.843 61.300 0.227 0.000 1.038 199 I CB 1.795 39.886 38.000 0.151 0.000 1.238 199 I HN 0.204 nan 8.210 nan 0.000 0.420 200 Y N 5.301 125.629 120.300 0.047 0.000 2.620 200 Y HA 0.085 4.636 4.550 0.001 0.000 0.330 200 Y C 1.320 177.285 175.900 0.108 0.000 1.186 200 Y CA 0.009 58.154 58.100 0.074 0.000 1.467 200 Y CB 0.631 39.074 38.460 -0.027 0.000 1.262 200 Y HN 0.480 nan 8.280 nan 0.000 0.550 201 R N 3.226 123.473 120.500 -0.422 0.000 2.293 201 R HA -0.063 4.277 4.340 0.001 0.000 0.219 201 R C 1.507 177.517 176.300 -0.483 0.000 1.091 201 R CA 1.001 56.891 56.100 -0.350 0.000 1.004 201 R CB -0.152 30.052 30.300 -0.161 0.000 0.865 201 R HN 0.942 nan 8.270 nan 0.000 0.469 202 G N -0.044 108.096 108.800 -1.100 0.000 3.189 202 G HA2 -0.051 3.909 3.960 0.001 0.000 0.225 202 G HA3 -0.051 3.909 3.960 0.001 0.000 0.225 202 G C 0.097 175.097 174.900 0.167 0.000 1.159 202 G CA -0.309 44.609 45.100 -0.303 0.000 0.763 202 G HN 0.118 nan 8.290 nan 0.000 0.549 203 S N 0.431 116.151 115.700 0.034 0.000 2.564 203 S HA 0.229 4.700 4.470 0.001 0.000 0.278 203 S C 1.916 176.566 174.600 0.083 0.000 1.333 203 S CA 0.466 58.675 58.200 0.015 0.000 1.048 203 S CB 0.854 64.026 63.200 -0.047 0.000 0.900 203 S HN 0.337 nan 8.310 nan 0.000 0.505 204 T N 2.841 117.447 114.554 0.087 0.000 3.160 204 T HA 0.088 4.439 4.350 0.001 0.000 0.257 204 T C 1.448 176.270 174.700 0.203 0.000 1.147 204 T CA 0.282 62.490 62.100 0.179 0.000 1.064 204 T CB -0.220 68.764 68.868 0.193 0.000 0.949 204 T HN 0.679 nan 8.240 nan 0.000 0.526 205 R N 0.301 120.865 120.500 0.106 0.000 2.235 205 R HA 0.207 4.548 4.340 0.001 0.000 0.213 205 R C 0.265 176.736 176.300 0.284 0.000 1.059 205 R CA 0.419 56.582 56.100 0.106 0.000 0.997 205 R CB -0.320 30.022 30.300 0.069 0.000 0.884 205 R HN 0.429 nan 8.270 nan 0.000 0.462 206 L N 1.458 122.837 121.223 0.259 0.000 2.265 206 L HA 0.089 4.430 4.340 0.001 0.000 0.288 206 L C 1.692 178.734 176.870 0.287 0.000 1.058 206 L CA -0.354 54.636 54.840 0.249 0.000 0.809 206 L CB 1.264 43.389 42.059 0.110 0.000 1.179 206 L HN 0.043 nan 8.230 nan 0.000 0.429 207 E N 3.714 124.073 120.200 0.264 0.000 2.085 207 E HA -0.083 4.268 4.350 0.001 0.000 0.194 207 E C -1.012 175.546 176.600 -0.070 0.000 0.994 207 E CA 0.961 57.303 56.400 -0.097 0.000 0.801 207 E CB -0.635 28.813 29.700 -0.420 0.000 0.743 207 E HN 0.553 nan 8.360 nan 0.000 0.453 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 208 P CB 0.000 31.695 31.700 -0.008 0.000 0.726