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 1y18_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LAQPGGSLKL ScAASGFDFR RYWMTWVRQA PGKGLEWIGD DATA SEQUENCE IPDSRTINYM PSLKDKFIIS RDNAKNSLYL QLRSEDSALY YcVRLDFDVL DATA SEQUENCE DYWGQGTSVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKXX XSC 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 0.000 176.558 176.600 -0.071 0.000 1.382 1 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.014 0.000 0.812 2 V N 2.595 122.389 119.914 -0.199 0.000 2.644 2 V HA 0.022 4.142 4.120 -0.000 0.000 0.305 2 V C 0.242 176.276 176.094 -0.100 0.000 1.053 2 V CA 0.949 63.111 62.300 -0.231 0.000 1.186 2 V CB 0.663 31.931 31.823 -0.925 0.000 0.895 2 V HN 0.362 nan 8.190 nan 0.000 0.490 3 K N 5.646 126.074 120.400 0.046 0.000 2.553 3 K HA 0.615 4.935 4.320 -0.000 0.000 0.250 3 K C -1.564 175.097 176.600 0.103 0.000 0.953 3 K CA -0.636 55.686 56.287 0.057 0.000 0.800 3 K CB 2.105 34.620 32.500 0.026 0.000 1.243 3 K HN 0.458 nan 8.250 nan 0.000 0.435 4 L N 4.179 125.460 121.223 0.098 0.000 2.372 4 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 4 L C -1.292 175.620 176.870 0.071 0.000 0.988 4 L CA -1.034 53.859 54.840 0.087 0.000 0.833 4 L CB 1.382 43.494 42.059 0.089 0.000 1.236 4 L HN 0.346 nan 8.230 nan 0.000 0.410 5 L N 3.468 124.716 121.223 0.041 0.000 2.342 5 L HA 0.507 4.847 4.340 -0.000 0.000 0.276 5 L C -0.315 176.588 176.870 0.055 0.000 0.997 5 L CA -0.115 54.754 54.840 0.049 0.000 0.838 5 L CB 1.500 43.576 42.059 0.027 0.000 1.224 5 L HN 0.443 nan 8.230 nan 0.000 0.416 6 E N 2.208 122.463 120.200 0.092 0.000 2.314 6 E HA 0.808 5.158 4.350 -0.000 0.000 0.262 6 E C -0.555 176.102 176.600 0.096 0.000 1.093 6 E CA -0.300 56.181 56.400 0.135 0.000 0.908 6 E CB 1.321 31.145 29.700 0.207 0.000 1.091 6 E HN 0.661 nan 8.360 nan 0.000 0.425 7 S N -0.967 114.793 115.700 0.100 0.000 2.587 7 S HA 0.679 5.148 4.470 -0.000 0.000 0.269 7 S C 0.432 175.046 174.600 0.024 0.000 1.154 7 S CA -0.475 57.753 58.200 0.047 0.000 0.824 7 S CB 1.442 64.664 63.200 0.035 0.000 1.118 7 S HN 1.003 nan 8.310 nan 0.000 0.462 8 G N -0.279 108.512 108.800 -0.016 0.000 2.211 8 G HA2 0.084 4.044 3.960 -0.000 0.000 0.201 8 G HA3 0.084 4.044 3.960 -0.000 0.000 0.201 8 G C 0.723 175.566 174.900 -0.093 0.000 0.997 8 G CA 0.164 45.231 45.100 -0.055 0.000 0.652 8 G HN 1.596 nan 8.290 nan 0.000 0.500 9 G N -0.293 108.459 108.800 -0.079 0.000 2.683 9 G HA2 0.721 4.681 3.960 -0.000 0.000 0.260 9 G HA3 0.721 4.681 3.960 -0.000 0.000 0.260 9 G C 0.737 175.586 174.900 -0.084 0.000 1.238 9 G CA 1.176 46.220 45.100 -0.094 0.000 0.934 9 G HN 1.902 nan 8.290 nan 0.000 0.534 10 G N -1.854 106.898 108.800 -0.080 0.000 2.359 10 G HA2 0.409 4.369 3.960 -0.000 0.000 0.303 10 G HA3 0.409 4.369 3.960 -0.000 0.000 0.303 10 G C -1.346 173.519 174.900 -0.058 0.000 1.293 10 G CA -0.334 44.721 45.100 -0.074 0.000 0.964 10 G HN 1.306 nan 8.290 nan 0.000 0.531 11 L N 0.900 122.099 121.223 -0.040 0.000 2.380 11 L HA 0.798 5.138 4.340 -0.000 0.000 0.273 11 L C 0.643 177.523 176.870 0.016 0.000 1.138 11 L CA 0.793 55.637 54.840 0.006 0.000 0.832 11 L CB 0.692 42.785 42.059 0.057 0.000 1.124 11 L HN 1.810 nan 8.230 nan 0.000 0.454 12 A N 4.265 127.105 122.820 0.034 0.000 2.479 12 A HA 0.708 5.028 4.320 -0.000 0.000 0.296 12 A C -1.196 176.419 177.584 0.051 0.000 1.121 12 A CA -0.669 51.382 52.037 0.022 0.000 0.743 12 A CB 1.303 20.297 19.000 -0.009 0.000 1.323 12 A HN 0.662 nan 8.150 nan 0.000 0.415 13 Q N 1.131 120.953 119.800 0.037 0.000 2.241 13 Q HA 0.518 4.858 4.340 -0.000 0.000 0.254 13 Q C -2.463 173.560 176.000 0.039 0.000 0.917 13 Q CA -2.078 53.751 55.803 0.043 0.000 0.919 13 Q CB 1.373 30.129 28.738 0.030 0.000 1.237 13 Q HN 0.518 nan 8.270 nan 0.000 0.434 14 P HA -0.010 nan 4.420 nan 0.000 0.265 14 P C 0.294 177.611 177.300 0.029 0.000 1.187 14 P CA 1.293 64.418 63.100 0.042 0.000 0.766 14 P CB 0.680 32.405 31.700 0.042 0.000 0.820 15 G N 1.337 110.154 108.800 0.028 0.000 2.225 15 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 15 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 15 G C 0.568 175.476 174.900 0.014 0.000 0.988 15 G CA 0.122 45.233 45.100 0.019 0.000 0.625 15 G HN 0.910 nan 8.290 nan 0.000 0.527 16 G N -0.237 108.572 108.800 0.015 0.000 2.535 16 G HA2 0.724 4.684 3.960 -0.000 0.000 0.282 16 G HA3 0.724 4.684 3.960 -0.000 0.000 0.282 16 G C 0.335 175.234 174.900 -0.001 0.000 1.350 16 G CA 0.950 46.052 45.100 0.004 0.000 1.039 16 G HN 1.716 nan 8.290 nan 0.000 0.509 17 S N -1.935 113.753 115.700 -0.020 0.000 2.632 17 S HA 0.796 5.266 4.470 -0.000 0.000 0.289 17 S C -1.295 173.260 174.600 -0.074 0.000 1.115 17 S CA -0.739 57.438 58.200 -0.038 0.000 0.889 17 S CB 2.115 65.293 63.200 -0.036 0.000 1.116 17 S HN 0.952 nan 8.310 nan 0.000 0.486 18 L N 0.479 121.629 121.223 -0.121 0.000 2.545 18 L HA 0.609 4.949 4.340 -0.000 0.000 0.258 18 L C -1.423 175.318 176.870 -0.214 0.000 0.942 18 L CA -0.311 54.431 54.840 -0.162 0.000 0.855 18 L CB 2.208 44.148 42.059 -0.198 0.000 1.374 18 L HN 0.959 nan 8.230 nan 0.000 0.411 19 K N 4.468 124.759 120.400 -0.183 0.000 2.394 19 K HA 0.654 4.974 4.320 -0.000 0.000 0.260 19 K C -1.504 174.993 176.600 -0.172 0.000 0.967 19 K CA -0.538 55.640 56.287 -0.181 0.000 0.855 19 K CB 0.915 33.342 32.500 -0.122 0.000 1.101 19 K HN 0.648 nan 8.250 nan 0.000 0.433 20 L N 2.064 123.131 121.223 -0.259 0.000 2.360 20 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 20 L C -0.079 176.809 176.870 0.031 0.000 1.057 20 L CA -0.680 54.037 54.840 -0.204 0.000 0.803 20 L CB 1.913 43.693 42.059 -0.465 0.000 1.207 20 L HN 0.611 nan 8.230 nan 0.000 0.445 21 S N 0.033 115.841 115.700 0.179 0.000 2.599 21 S HA 0.573 5.043 4.470 -0.000 0.000 0.287 21 S C -1.372 173.386 174.600 0.263 0.000 1.105 21 S CA -0.592 57.778 58.200 0.282 0.000 0.899 21 S CB 2.257 65.619 63.200 0.269 0.000 1.100 21 S HN 0.689 nan 8.310 nan 0.000 0.482 22 c N 2.189 120.848 118.600 0.098 0.000 2.551 22 c HA 0.821 5.391 4.570 -0.000 0.000 0.332 22 c C -0.374 173.641 174.090 -0.127 0.000 1.139 22 c CA -0.291 56.042 56.329 0.005 0.000 1.328 22 c CB -0.359 42.092 42.510 -0.098 0.000 1.903 22 c HN 1.011 nan 8.230 nan 0.000 0.459 23 A N 4.297 127.060 122.820 -0.095 0.000 2.292 23 A HA 0.887 5.207 4.320 -0.000 0.000 0.319 23 A C -0.022 177.473 177.584 -0.148 0.000 1.206 23 A CA 0.109 52.048 52.037 -0.163 0.000 0.835 23 A CB 0.868 19.805 19.000 -0.106 0.000 1.164 23 A HN 1.811 nan 8.150 nan 0.000 0.505 24 A N 1.840 124.500 122.820 -0.268 0.000 2.356 24 A HA 0.949 5.269 4.320 -0.000 0.000 0.323 24 A C 0.045 177.467 177.584 -0.270 0.000 1.119 24 A CA 0.096 52.032 52.037 -0.167 0.000 0.790 24 A CB 1.178 20.153 19.000 -0.042 0.000 1.273 24 A HN 2.346 nan 8.150 nan 0.000 0.452 25 S N -0.870 114.719 115.700 -0.185 0.000 2.595 25 S HA 0.653 5.123 4.470 -0.000 0.000 0.270 25 S C 0.252 174.812 174.600 -0.066 0.000 1.145 25 S CA 0.264 58.344 58.200 -0.199 0.000 0.825 25 S CB 0.825 63.957 63.200 -0.113 0.000 1.107 25 S HN 2.702 nan 8.310 nan 0.000 0.461 26 G N 0.175 108.937 108.800 -0.062 0.000 2.175 26 G HA2 0.028 3.988 3.960 -0.000 0.000 0.244 26 G HA3 0.028 3.988 3.960 -0.000 0.000 0.244 26 G C -0.196 174.804 174.900 0.167 0.000 0.982 26 G CA 0.546 45.673 45.100 0.045 0.000 0.641 26 G HN 2.132 nan 8.290 nan 0.000 0.527 27 F N -1.976 117.950 119.950 -0.041 0.000 2.719 27 F HA 0.658 5.185 4.527 -0.000 0.000 0.309 27 F C -0.853 175.008 175.800 0.102 0.000 1.138 27 F CA -1.732 56.270 58.000 0.003 0.000 0.943 27 F CB 0.560 39.484 39.000 -0.126 0.000 1.304 27 F HN -0.088 nan 8.300 nan 0.000 0.445 28 D N 2.379 122.949 120.400 0.283 0.000 2.489 28 D HA 0.085 4.725 4.640 -0.000 0.000 0.237 28 D C 1.004 177.466 176.300 0.270 0.000 1.212 28 D CA 0.278 54.395 54.000 0.194 0.000 1.058 28 D CB -0.399 40.528 40.800 0.212 0.000 1.098 28 D HN 0.542 nan 8.370 nan 0.000 0.509 29 F N 2.503 122.305 119.950 -0.247 0.000 2.111 29 F HA -0.279 4.248 4.527 -0.000 0.000 0.300 29 F C 2.225 178.078 175.800 0.089 0.000 1.088 29 F CA 1.595 59.493 58.000 -0.170 0.000 1.243 29 F CB 0.059 38.851 39.000 -0.347 0.000 0.996 29 F HN 0.283 nan 8.300 nan 0.000 0.483 30 R N 0.586 121.186 120.500 0.167 0.000 2.249 30 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 30 R C 1.716 178.011 176.300 -0.010 0.000 1.121 30 R CA 1.535 57.675 56.100 0.066 0.000 0.997 30 R CB -0.196 30.145 30.300 0.067 0.000 0.867 30 R HN 0.463 nan 8.270 nan 0.000 0.465 31 R N -2.045 118.480 120.500 0.042 0.000 2.432 31 R HA 0.120 4.460 4.340 -0.000 0.000 0.260 31 R C -0.678 175.523 176.300 -0.165 0.000 0.935 31 R CA -0.204 55.855 56.100 -0.068 0.000 1.080 31 R CB 0.276 30.520 30.300 -0.093 0.000 1.155 31 R HN 0.045 nan 8.270 nan 0.000 0.531 32 Y N -0.177 120.095 120.300 -0.046 0.000 2.468 32 Y HA 0.349 4.899 4.550 -0.000 0.000 0.342 32 Y C -0.392 175.442 175.900 -0.109 0.000 1.021 32 Y CA -1.295 56.803 58.100 -0.003 0.000 1.079 32 Y CB 1.024 39.512 38.460 0.047 0.000 1.226 32 Y HN -0.076 nan 8.280 nan 0.000 0.460 33 W N 3.631 124.928 121.300 -0.004 0.000 2.251 33 W HA 0.476 5.136 4.660 -0.000 0.000 0.329 33 W C -0.587 175.871 176.519 -0.102 0.000 1.234 33 W CA -0.364 56.915 57.345 -0.109 0.000 1.228 33 W CB 0.560 29.949 29.460 -0.119 0.000 1.135 33 W HN 0.115 nan 8.180 nan 0.000 0.576 34 M N 2.081 121.714 119.600 0.055 0.000 2.602 34 M HA 0.497 4.977 4.480 -0.000 0.000 0.312 34 M C -0.392 175.895 176.300 -0.022 0.000 1.181 34 M CA -0.798 54.465 55.300 -0.062 0.000 0.910 34 M CB 1.657 34.160 32.600 -0.162 0.000 1.723 34 M HN 0.267 nan 8.290 nan 0.000 0.459 35 T N 0.473 114.935 114.554 -0.154 0.000 2.903 35 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 35 T C -1.646 172.873 174.700 -0.301 0.000 1.093 35 T CA -0.485 61.557 62.100 -0.097 0.000 1.002 35 T CB 1.473 70.356 68.868 0.024 0.000 1.127 35 T HN 0.576 nan 8.240 nan 0.000 0.488 36 W N 1.257 122.520 121.300 -0.063 0.000 2.656 36 W HA 0.693 5.353 4.660 -0.000 0.000 0.327 36 W C -1.003 175.496 176.519 -0.034 0.000 1.041 36 W CA -0.586 56.742 57.345 -0.029 0.000 1.229 36 W CB 1.616 31.075 29.460 -0.002 0.000 1.397 36 W HN 0.361 nan 8.180 nan 0.000 0.479 37 V N 4.077 124.175 119.914 0.307 0.000 2.789 37 V HA 0.613 4.733 4.120 -0.000 0.000 0.311 37 V C -0.421 175.880 176.094 0.346 0.000 1.073 37 V CA -1.239 61.237 62.300 0.294 0.000 0.921 37 V CB 2.011 33.997 31.823 0.272 0.000 1.009 37 V HN 0.599 nan 8.190 nan 0.000 0.426 38 R N 2.513 123.120 120.500 0.178 0.000 2.892 38 R HA 0.840 5.180 4.340 -0.000 0.000 0.265 38 R C -0.868 175.500 176.300 0.113 0.000 1.025 38 R CA -0.912 55.147 56.100 -0.069 0.000 0.982 38 R CB 1.712 31.611 30.300 -0.668 0.000 1.185 38 R HN 0.614 nan 8.270 nan 0.000 0.484 39 Q N 1.139 120.980 119.800 0.068 0.000 2.350 39 Q HA 0.500 4.840 4.340 -0.000 0.000 0.255 39 Q C -1.422 174.620 176.000 0.070 0.000 0.951 39 Q CA -0.596 55.297 55.803 0.150 0.000 0.751 39 Q CB 1.965 30.899 28.738 0.328 0.000 1.296 39 Q HN 0.872 nan 8.270 nan 0.000 0.453 40 A N 4.482 127.338 122.820 0.059 0.000 2.313 40 A HA 0.619 4.939 4.320 -0.000 0.000 0.261 40 A C -2.358 175.275 177.584 0.082 0.000 1.090 40 A CA -1.187 50.889 52.037 0.066 0.000 0.807 40 A CB -0.069 18.975 19.000 0.072 0.000 1.055 40 A HN 0.574 nan 8.150 nan 0.000 0.492 41 P HA 0.228 nan 4.420 nan 0.000 0.264 41 P C 0.836 178.187 177.300 0.085 0.000 1.193 41 P CA 1.915 65.072 63.100 0.094 0.000 0.763 41 P CB 0.443 32.212 31.700 0.116 0.000 0.810 42 G N 1.684 110.531 108.800 0.079 0.000 2.225 42 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.267 42 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.267 42 G C 0.034 174.971 174.900 0.062 0.000 1.024 42 G CA 0.243 45.383 45.100 0.068 0.000 0.784 42 G HN 0.553 nan 8.290 nan 0.000 0.507 43 K N -1.131 119.310 120.400 0.068 0.000 2.409 43 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 43 K C 0.788 177.430 176.600 0.070 0.000 1.036 43 K CA -0.507 55.820 56.287 0.067 0.000 0.871 43 K CB 1.700 34.243 32.500 0.072 0.000 1.374 43 K HN 0.226 nan 8.250 nan 0.000 0.459 44 G N 0.348 109.189 108.800 0.069 0.000 2.531 44 G HA2 0.449 4.409 3.960 -0.000 0.000 0.281 44 G HA3 0.449 4.409 3.960 -0.000 0.000 0.281 44 G C -0.297 174.663 174.900 0.101 0.000 1.382 44 G CA -0.838 44.303 45.100 0.068 0.000 1.045 44 G HN 0.337 nan 8.290 nan 0.000 0.533 45 L N -0.288 121.002 121.223 0.112 0.000 2.452 45 L HA 0.380 4.720 4.340 -0.000 0.000 0.267 45 L C 0.376 177.362 176.870 0.193 0.000 1.188 45 L CA 0.091 55.040 54.840 0.181 0.000 0.821 45 L CB 0.845 43.030 42.059 0.210 0.000 1.102 45 L HN 0.533 nan 8.230 nan 0.000 0.470 46 E N 1.280 121.618 120.200 0.229 0.000 2.274 46 E HA 0.127 4.477 4.350 -0.000 0.000 0.269 46 E C -1.680 175.106 176.600 0.310 0.000 0.891 46 E CA -0.759 55.783 56.400 0.236 0.000 0.784 46 E CB 1.259 31.062 29.700 0.172 0.000 1.225 46 E HN 0.463 nan 8.360 nan 0.000 0.412 47 W N 6.763 128.154 121.300 0.151 0.000 2.303 47 W HA 0.226 4.886 4.660 -0.000 0.000 0.318 47 W C -0.118 176.522 176.519 0.202 0.000 1.362 47 W CA 0.030 57.472 57.345 0.162 0.000 1.234 47 W CB 0.488 30.024 29.460 0.126 0.000 1.248 47 W HN 0.671 nan 8.180 nan 0.000 0.546 48 I N 4.520 124.923 120.570 -0.278 0.000 2.810 48 I HA 0.366 4.536 4.170 -0.000 0.000 0.262 48 I C 1.394 177.073 176.117 -0.730 0.000 1.131 48 I CA 0.857 62.031 61.300 -0.209 0.000 1.453 48 I CB -0.344 37.731 38.000 0.125 0.000 1.161 48 I HN 0.580 nan 8.210 nan 0.000 0.444 49 G N 0.626 108.668 108.800 -1.264 0.000 2.321 49 G HA2 0.328 4.288 3.960 -0.000 0.000 0.298 49 G HA3 0.328 4.288 3.960 -0.000 0.000 0.298 49 G C -2.389 172.276 174.900 -0.392 0.000 1.385 49 G CA -0.643 43.710 45.100 -1.245 0.000 0.856 49 G HN 0.220 nan 8.290 nan 0.000 0.584 50 D N -1.354 119.041 120.400 -0.007 0.000 2.559 50 D HA 0.810 5.450 4.640 -0.000 0.000 0.250 50 D C -0.128 176.266 176.300 0.157 0.000 1.135 50 D CA -0.729 53.406 54.000 0.224 0.000 0.955 50 D CB 2.279 43.384 40.800 0.508 0.000 1.442 50 D HN 0.715 nan 8.370 nan 0.000 0.471 51 I N -1.265 119.378 120.570 0.123 0.000 3.631 51 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 51 I C -2.169 173.657 176.117 -0.484 0.000 1.154 51 I CA -2.700 58.528 61.300 -0.121 0.000 1.092 51 I CB 2.387 40.340 38.000 -0.078 0.000 1.367 51 I HN 0.205 nan 8.210 nan 0.000 0.470 52 P HA -0.027 nan 4.420 nan 0.000 0.214 52 P C -0.099 177.036 177.300 -0.275 0.000 1.167 52 P CA 1.211 64.065 63.100 -0.411 0.000 0.882 52 P CB -0.109 31.402 31.700 -0.315 0.000 0.777 53 D N -1.739 118.504 120.400 -0.261 0.000 2.323 53 D HA 0.031 4.671 4.640 -0.000 0.000 0.239 53 D C 0.170 176.382 176.300 -0.145 0.000 1.129 53 D CA 0.128 54.033 54.000 -0.159 0.000 0.865 53 D CB -0.940 39.786 40.800 -0.123 0.000 0.913 53 D HN -0.178 nan 8.370 nan 0.000 0.517 54 S N -1.192 114.392 115.700 -0.194 0.000 3.225 54 S HA -0.325 4.145 4.470 -0.000 0.000 0.308 54 S C 1.298 175.830 174.600 -0.112 0.000 1.270 54 S CA 1.107 59.225 58.200 -0.137 0.000 1.011 54 S CB -1.209 61.963 63.200 -0.047 0.000 1.138 54 S HN 0.568 nan 8.310 nan 0.000 0.661 55 R N 0.334 120.750 120.500 -0.140 0.000 2.240 55 R HA 0.088 4.428 4.340 -0.000 0.000 0.203 55 R C 0.153 176.410 176.300 -0.072 0.000 1.011 55 R CA 0.968 57.018 56.100 -0.083 0.000 1.007 55 R CB 0.281 30.539 30.300 -0.071 0.000 0.911 55 R HN 0.303 nan 8.270 nan 0.000 0.468 56 T N 0.707 115.175 114.554 -0.143 0.000 2.840 56 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 56 T C -0.602 174.049 174.700 -0.081 0.000 0.991 56 T CA -0.431 61.628 62.100 -0.070 0.000 0.964 56 T CB 1.579 70.433 68.868 -0.024 0.000 0.954 56 T HN -0.028 nan 8.240 nan 0.000 0.438 57 I N 4.068 124.640 120.570 0.003 0.000 2.468 57 I HA 0.340 4.510 4.170 -0.000 0.000 0.284 57 I C -0.598 175.466 176.117 -0.088 0.000 1.038 57 I CA -0.943 60.312 61.300 -0.074 0.000 1.083 57 I CB 1.513 39.467 38.000 -0.076 0.000 1.223 57 I HN 0.444 nan 8.210 nan 0.000 0.443 58 N N 5.808 124.487 118.700 -0.036 0.000 2.473 58 N HA 0.510 5.250 4.740 -0.000 0.000 0.291 58 N C -1.236 174.143 175.510 -0.219 0.000 1.083 58 N CA -0.308 52.803 53.050 0.103 0.000 0.951 58 N CB 1.871 40.620 38.487 0.436 0.000 1.164 58 N HN 0.343 nan 8.380 nan 0.000 0.480 59 Y N 0.081 120.463 120.300 0.137 0.000 2.570 59 Y HA 0.367 4.917 4.550 -0.000 0.000 0.345 59 Y C 0.354 176.271 175.900 0.028 0.000 1.014 59 Y CA -1.149 56.905 58.100 -0.076 0.000 1.063 59 Y CB 1.273 39.732 38.460 -0.002 0.000 1.272 59 Y HN 0.343 nan 8.280 nan 0.000 0.477 60 M N 4.363 124.013 119.600 0.082 0.000 2.217 60 M HA 0.278 4.758 4.480 -0.000 0.000 0.352 60 M C -1.999 174.422 176.300 0.203 0.000 1.376 60 M CA -2.181 53.280 55.300 0.269 0.000 1.107 60 M CB 0.641 33.358 32.600 0.194 0.000 1.723 60 M HN 0.330 nan 8.290 nan 0.000 0.461 61 P HA -0.288 nan 4.420 nan 0.000 0.222 61 P C 1.136 178.466 177.300 0.050 0.000 1.157 61 P CA 2.583 65.760 63.100 0.129 0.000 0.905 61 P CB -0.181 31.590 31.700 0.119 0.000 0.792 62 S N -0.804 114.912 115.700 0.027 0.000 2.348 62 S HA -0.134 4.336 4.470 -0.000 0.000 0.221 62 S C 1.773 176.290 174.600 -0.138 0.000 1.033 62 S CA 1.340 59.514 58.200 -0.042 0.000 1.010 62 S CB -1.695 61.483 63.200 -0.036 0.000 0.891 62 S HN 0.106 nan 8.310 nan 0.000 0.442 63 L N 1.456 122.563 121.223 -0.194 0.000 2.610 63 L HA 0.185 4.525 4.340 -0.000 0.000 0.232 63 L C 2.322 178.982 176.870 -0.349 0.000 1.149 63 L CA 0.237 54.826 54.840 -0.419 0.000 0.872 63 L CB -0.597 41.135 42.059 -0.544 0.000 0.992 63 L HN 0.299 nan 8.230 nan 0.000 0.447 64 K N 1.435 121.708 120.400 -0.211 0.000 2.067 64 K HA -0.324 3.996 4.320 -0.000 0.000 0.226 64 K C 1.424 177.762 176.600 -0.437 0.000 1.046 64 K CA 2.814 58.952 56.287 -0.249 0.000 0.967 64 K CB -0.088 32.357 32.500 -0.092 0.000 0.749 64 K HN 0.578 nan 8.250 nan 0.000 0.456 65 D N -1.325 118.908 120.400 -0.279 0.000 2.324 65 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 65 D C 1.632 177.817 176.300 -0.192 0.000 0.984 65 D CA 0.389 54.257 54.000 -0.220 0.000 0.885 65 D CB -0.129 40.592 40.800 -0.132 0.000 0.996 65 D HN 0.216 nan 8.370 nan 0.000 0.505 66 K N -0.709 119.548 120.400 -0.238 0.000 2.074 66 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 66 K C -0.251 176.367 176.600 0.030 0.000 1.048 66 K CA 0.877 57.036 56.287 -0.214 0.000 0.926 66 K CB 0.034 32.239 32.500 -0.491 0.000 0.713 66 K HN -0.001 nan 8.250 nan 0.000 0.444 67 F N 0.111 119.945 119.950 -0.193 0.000 2.541 67 F HA 0.504 5.031 4.527 -0.000 0.000 0.331 67 F C 0.003 175.671 175.800 -0.220 0.000 1.057 67 F CA -1.572 56.330 58.000 -0.165 0.000 0.975 67 F CB 1.209 40.165 39.000 -0.074 0.000 1.246 67 F HN -0.194 nan 8.300 nan 0.000 0.484 68 I N 3.140 123.798 120.570 0.146 0.000 2.563 68 I HA 0.312 4.482 4.170 -0.000 0.000 0.285 68 I C -0.984 175.267 176.117 0.223 0.000 1.123 68 I CA -0.202 61.200 61.300 0.170 0.000 1.059 68 I CB 1.887 39.930 38.000 0.073 0.000 1.229 68 I HN 0.320 nan 8.210 nan 0.000 0.442 69 I N 5.438 126.242 120.570 0.389 0.000 2.428 69 I HA 0.528 4.698 4.170 -0.000 0.000 0.296 69 I C 0.281 176.543 176.117 0.241 0.000 0.985 69 I CA 0.020 61.485 61.300 0.275 0.000 1.260 69 I CB 1.782 39.921 38.000 0.232 0.000 1.389 69 I HN 0.670 nan 8.210 nan 0.000 0.484 70 S N 5.563 121.428 115.700 0.275 0.000 2.643 70 S HA 0.802 5.272 4.470 -0.000 0.000 0.270 70 S C -0.954 173.834 174.600 0.313 0.000 1.166 70 S CA -1.134 57.219 58.200 0.255 0.000 0.815 70 S CB 2.558 65.903 63.200 0.243 0.000 1.139 70 S HN 0.816 nan 8.310 nan 0.000 0.472 71 R N -0.182 120.482 120.500 0.273 0.000 2.734 71 R HA 0.695 5.035 4.340 -0.000 0.000 0.271 71 R C -2.306 174.152 176.300 0.264 0.000 1.021 71 R CA -0.751 55.498 56.100 0.249 0.000 0.893 71 R CB 1.401 31.834 30.300 0.221 0.000 1.244 71 R HN 0.599 nan 8.270 nan 0.000 0.464 72 D N 0.791 121.328 120.400 0.229 0.000 2.375 72 D HA 0.201 4.841 4.640 -0.000 0.000 0.259 72 D C -0.400 175.961 176.300 0.101 0.000 1.235 72 D CA -0.465 53.641 54.000 0.177 0.000 0.924 72 D CB 1.098 42.036 40.800 0.229 0.000 1.143 72 D HN 0.526 nan 8.370 nan 0.000 0.529 73 N N 1.678 120.470 118.700 0.154 0.000 2.272 73 N HA -0.143 4.597 4.740 -0.000 0.000 0.185 73 N C 1.680 177.220 175.510 0.051 0.000 1.014 73 N CA 1.150 54.311 53.050 0.186 0.000 0.870 73 N CB 0.057 38.638 38.487 0.156 0.000 0.975 73 N HN 0.530 nan 8.380 nan 0.000 0.433 74 A N 0.713 123.547 122.820 0.022 0.000 1.930 74 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 74 A C 1.682 179.233 177.584 -0.055 0.000 1.175 74 A CA 1.290 53.322 52.037 -0.009 0.000 0.627 74 A CB -0.090 18.912 19.000 0.003 0.000 0.815 74 A HN 0.250 nan 8.150 nan 0.000 0.443 75 K N -0.728 119.625 120.400 -0.078 0.000 2.440 75 K HA 0.139 4.459 4.320 -0.000 0.000 0.206 75 K C -0.442 175.982 176.600 -0.293 0.000 1.025 75 K CA -0.131 56.080 56.287 -0.126 0.000 1.135 75 K CB 0.207 32.679 32.500 -0.047 0.000 0.856 75 K HN 0.350 nan 8.250 nan 0.000 0.502 76 N N 1.509 119.933 118.700 -0.460 0.000 2.699 76 N HA -0.160 4.580 4.740 -0.000 0.000 0.256 76 N C -1.440 173.342 175.510 -1.213 0.000 0.993 76 N CA 0.864 53.278 53.050 -1.061 0.000 0.759 76 N CB -0.952 37.110 38.487 -0.710 0.000 0.906 76 N HN 0.108 nan 8.380 nan 0.000 0.541 77 S N -0.371 114.767 115.700 -0.937 0.000 2.570 77 S HA 0.775 5.245 4.470 -0.000 0.000 0.286 77 S C -0.768 173.497 174.600 -0.558 0.000 1.099 77 S CA -0.789 56.999 58.200 -0.686 0.000 0.913 77 S CB 2.640 65.548 63.200 -0.487 0.000 1.085 77 S HN 0.278 nan 8.310 nan 0.000 0.480 78 L N 2.383 123.289 121.223 -0.527 0.000 2.386 78 L HA 0.703 5.043 4.340 -0.000 0.000 0.271 78 L C -2.093 174.625 176.870 -0.253 0.000 0.993 78 L CA -0.295 54.416 54.840 -0.215 0.000 0.819 78 L CB 1.056 43.120 42.059 0.008 0.000 1.294 78 L HN 0.677 nan 8.230 nan 0.000 0.414 79 Y N 4.677 125.223 120.300 0.410 0.000 2.524 79 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 79 Y C -0.872 175.099 175.900 0.119 0.000 1.012 79 Y CA -1.021 57.239 58.100 0.265 0.000 1.068 79 Y CB 1.974 40.495 38.460 0.101 0.000 1.249 79 Y HN 0.491 nan 8.280 nan 0.000 0.468 80 L N 2.808 123.939 121.223 -0.153 0.000 2.446 80 L HA 0.525 4.865 4.340 -0.000 0.000 0.268 80 L C -1.056 175.555 176.870 -0.431 0.000 0.975 80 L CA -0.620 53.857 54.840 -0.605 0.000 0.848 80 L CB 1.519 42.602 42.059 -1.628 0.000 1.225 80 L HN 0.710 nan 8.230 nan 0.000 0.410 81 Q N 4.261 123.907 119.800 -0.257 0.000 2.222 81 Q HA 0.873 5.213 4.340 -0.000 0.000 0.252 81 Q C -1.832 174.030 176.000 -0.231 0.000 0.926 81 Q CA -0.193 55.489 55.803 -0.201 0.000 0.899 81 Q CB 1.496 30.184 28.738 -0.082 0.000 1.250 81 Q HN 0.733 nan 8.270 nan 0.000 0.441 82 L N 3.252 124.515 121.223 0.067 0.000 2.705 82 L HA 0.496 4.836 4.340 -0.000 0.000 0.260 82 L C -0.971 175.943 176.870 0.072 0.000 0.921 82 L CA -0.769 54.123 54.840 0.086 0.000 0.948 82 L CB 1.707 43.804 42.059 0.064 0.000 1.427 82 L HN 0.604 nan 8.230 nan 0.000 0.432 83 R N 0.491 121.043 120.500 0.087 0.000 2.873 83 R HA 0.431 4.771 4.340 -0.000 0.000 0.264 83 R C 1.072 177.429 176.300 0.094 0.000 1.026 83 R CA -0.182 55.962 56.100 0.073 0.000 1.002 83 R CB 1.848 32.182 30.300 0.057 0.000 1.174 83 R HN 0.746 nan 8.270 nan 0.000 0.488 84 S N 0.247 115.999 115.700 0.087 0.000 2.419 84 S HA -0.216 4.253 4.470 -0.000 0.000 0.235 84 S C 1.177 175.845 174.600 0.112 0.000 1.019 84 S CA 1.797 60.059 58.200 0.104 0.000 0.982 84 S CB -0.288 62.969 63.200 0.094 0.000 0.789 84 S HN 0.715 nan 8.310 nan 0.000 0.490 85 E N 1.275 121.535 120.200 0.099 0.000 2.401 85 E HA -0.108 4.242 4.350 -0.000 0.000 0.199 85 E C 0.847 177.529 176.600 0.138 0.000 1.023 85 E CA 1.168 57.630 56.400 0.102 0.000 0.859 85 E CB -0.375 29.372 29.700 0.079 0.000 0.780 85 E HN 0.539 nan 8.360 nan 0.000 0.523 86 D N 0.895 121.400 120.400 0.174 0.000 2.340 86 D HA 0.033 4.673 4.640 -0.000 0.000 0.220 86 D C -0.166 176.303 176.300 0.281 0.000 1.039 86 D CA 0.226 54.389 54.000 0.271 0.000 0.866 86 D CB 0.247 41.238 40.800 0.319 0.000 0.913 86 D HN 0.012 nan 8.370 nan 0.000 0.523 87 S N 0.801 116.618 115.700 0.195 0.000 2.498 87 S HA 0.474 4.944 4.470 -0.000 0.000 0.281 87 S C 0.320 175.016 174.600 0.160 0.000 1.265 87 S CA -0.313 57.994 58.200 0.178 0.000 1.071 87 S CB 1.065 64.354 63.200 0.149 0.000 0.894 87 S HN 0.359 nan 8.310 nan 0.000 0.491 88 A N 3.256 126.185 122.820 0.182 0.000 2.456 88 A HA 0.549 4.869 4.320 -0.000 0.000 0.294 88 A C -1.735 175.880 177.584 0.052 0.000 1.057 88 A CA -0.862 51.210 52.037 0.057 0.000 0.623 88 A CB 0.527 19.471 19.000 -0.094 0.000 1.338 88 A HN 0.606 nan 8.150 nan 0.000 0.464 89 L N 1.235 122.408 121.223 -0.082 0.000 2.265 89 L HA 0.430 4.770 4.340 -0.000 0.000 0.288 89 L C -1.314 175.316 176.870 -0.400 0.000 1.058 89 L CA -0.329 54.388 54.840 -0.205 0.000 0.809 89 L CB 0.662 42.534 42.059 -0.311 0.000 1.179 89 L HN 0.674 nan 8.230 nan 0.000 0.429 90 Y N 3.208 123.337 120.300 -0.284 0.000 2.367 90 Y HA 0.338 4.888 4.550 -0.000 0.000 0.342 90 Y C -0.397 175.479 175.900 -0.041 0.000 0.979 90 Y CA -0.377 57.670 58.100 -0.088 0.000 1.161 90 Y CB 0.597 39.036 38.460 -0.035 0.000 1.155 90 Y HN 0.306 nan 8.280 nan 0.000 0.503 91 Y N 1.489 122.026 120.300 0.395 0.000 2.361 91 Y HA 0.419 4.968 4.550 -0.000 0.000 0.332 91 Y C 0.067 176.036 175.900 0.114 0.000 1.101 91 Y CA -1.092 57.187 58.100 0.298 0.000 1.137 91 Y CB 1.259 39.925 38.460 0.343 0.000 1.207 91 Y HN 0.561 nan 8.280 nan 0.000 0.463 92 c N 4.686 123.297 118.600 0.018 0.000 2.285 92 c HA 0.838 5.408 4.570 -0.000 0.000 0.335 92 c C -0.616 173.259 174.090 -0.358 0.000 1.267 92 c CA -0.401 55.605 56.329 -0.538 0.000 1.762 92 c CB -1.487 40.738 42.510 -0.474 0.000 2.365 92 c HN 0.626 nan 8.230 nan 0.000 0.527 93 V N 7.181 126.790 119.914 -0.508 0.000 2.656 93 V HA 0.556 4.676 4.120 -0.000 0.000 0.307 93 V C -0.050 175.818 176.094 -0.377 0.000 1.051 93 V CA -0.712 61.253 62.300 -0.559 0.000 0.893 93 V CB 1.716 32.914 31.823 -1.041 0.000 0.999 93 V HN 0.858 nan 8.190 nan 0.000 0.426 94 R N 2.805 123.124 120.500 -0.302 0.000 2.349 94 R HA 0.608 4.948 4.340 -0.000 0.000 0.299 94 R C -1.287 174.919 176.300 -0.156 0.000 1.027 94 R CA -0.631 55.323 56.100 -0.244 0.000 0.958 94 R CB 1.138 31.168 30.300 -0.450 0.000 1.047 94 R HN 0.578 nan 8.270 nan 0.000 0.468 95 L N 4.224 125.443 121.223 -0.006 0.000 2.298 95 L HA 0.292 4.632 4.340 -0.000 0.000 0.284 95 L C -1.104 175.900 176.870 0.224 0.000 1.013 95 L CA -0.326 54.566 54.840 0.088 0.000 0.824 95 L CB 1.486 43.634 42.059 0.149 0.000 1.221 95 L HN 0.572 nan 8.230 nan 0.000 0.418 96 D N 4.212 124.712 120.400 0.166 0.000 2.352 96 D HA 0.122 4.762 4.640 -0.000 0.000 0.245 96 D C -1.193 175.191 176.300 0.140 0.000 1.224 96 D CA 0.346 54.485 54.000 0.231 0.000 0.879 96 D CB 0.058 40.946 40.800 0.147 0.000 1.057 96 D HN 0.363 nan 8.370 nan 0.000 0.491 97 F N 3.371 123.293 119.950 -0.047 0.000 2.385 97 F HA 0.292 4.819 4.527 -0.000 0.000 0.360 97 F C -0.382 175.342 175.800 -0.127 0.000 1.122 97 F CA -0.701 57.172 58.000 -0.212 0.000 1.090 97 F CB 1.065 39.782 39.000 -0.471 0.000 1.150 97 F HN 0.162 nan 8.300 nan 0.000 0.472 98 D N 5.662 125.913 120.400 -0.249 0.000 2.375 98 D HA 0.051 4.691 4.640 -0.000 0.000 0.259 98 D C -0.761 175.383 176.300 -0.259 0.000 1.235 98 D CA -0.167 53.744 54.000 -0.148 0.000 0.924 98 D CB 1.525 42.266 40.800 -0.098 0.000 1.143 98 D HN 0.341 nan 8.370 nan 0.000 0.529 99 V N 5.761 125.555 119.914 -0.200 0.000 2.085 99 V HA 0.149 4.269 4.120 -0.000 0.000 0.282 99 V C -0.209 175.820 176.094 -0.107 0.000 1.787 99 V CA 0.456 62.640 62.300 -0.194 0.000 1.715 99 V CB -0.985 30.818 31.823 -0.033 0.000 1.501 99 V HN 0.435 nan 8.190 nan 0.000 0.506 100 L N 3.664 124.910 121.223 0.040 0.000 2.435 100 L HA 0.391 4.731 4.340 -0.000 0.000 0.253 100 L C 1.023 177.960 176.870 0.112 0.000 1.087 100 L CA -0.653 54.204 54.840 0.030 0.000 0.950 100 L CB 1.221 43.321 42.059 0.069 0.000 1.304 100 L HN 0.452 nan 8.230 nan 0.000 0.453 101 D N 1.132 121.524 120.400 -0.014 0.000 2.088 101 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 101 D C 0.113 176.292 176.300 -0.202 0.000 0.983 101 D CA 1.388 55.307 54.000 -0.135 0.000 0.846 101 D CB -0.225 40.463 40.800 -0.186 0.000 0.992 101 D HN 0.163 nan 8.370 nan 0.000 0.448 102 Y N -1.209 119.088 120.300 -0.005 0.000 2.342 102 Y HA 0.433 4.983 4.550 -0.000 0.000 0.334 102 Y C -0.450 175.496 175.900 0.078 0.000 1.067 102 Y CA -0.958 57.177 58.100 0.057 0.000 1.128 102 Y CB 1.113 39.507 38.460 -0.110 0.000 1.200 102 Y HN -0.008 nan 8.280 nan 0.000 0.464 103 W N 0.956 122.282 121.300 0.044 0.000 2.761 103 W HA 0.663 5.323 4.660 -0.000 0.000 0.340 103 W C 0.266 176.833 176.519 0.079 0.000 1.072 103 W CA -1.377 55.982 57.345 0.024 0.000 1.215 103 W CB 1.432 30.855 29.460 -0.061 0.000 1.420 103 W HN 0.671 nan 8.180 nan 0.000 0.519 104 G N 0.367 109.355 108.800 0.313 0.000 2.588 104 G HA2 0.212 4.172 3.960 -0.000 0.000 0.281 104 G HA3 0.212 4.172 3.960 -0.000 0.000 0.281 104 G C 0.061 175.192 174.900 0.386 0.000 1.236 104 G CA -0.458 44.804 45.100 0.270 0.000 0.969 104 G HN 0.584 nan 8.290 nan 0.000 0.504 105 Q N -0.547 119.437 119.800 0.307 0.000 2.403 105 Q HA 0.280 4.620 4.340 -0.000 0.000 0.203 105 Q C 1.215 177.454 176.000 0.400 0.000 0.932 105 Q CA 0.455 56.465 55.803 0.346 0.000 0.945 105 Q CB 0.187 29.046 28.738 0.202 0.000 1.045 105 Q HN 1.016 nan 8.270 nan 0.000 0.511 106 G N 0.683 109.676 108.800 0.322 0.000 2.814 106 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.677 106 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.677 106 G C -0.581 174.317 174.900 -0.003 0.000 1.429 106 G CA -0.200 44.894 45.100 -0.011 0.000 0.868 106 G HN 0.123 nan 8.290 nan 0.000 0.553 107 T N -0.746 113.800 114.554 -0.013 0.000 2.841 107 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 107 T C 0.396 175.098 174.700 0.004 0.000 0.991 107 T CA 0.761 62.869 62.100 0.013 0.000 0.966 107 T CB 1.252 70.145 68.868 0.043 0.000 0.962 107 T HN 1.716 nan 8.240 nan 0.000 0.438 108 S N 3.412 119.104 115.700 -0.015 0.000 2.549 108 S HA 0.552 5.022 4.470 -0.000 0.000 0.279 108 S C -0.474 174.125 174.600 -0.001 0.000 1.321 108 S CA -0.367 57.830 58.200 -0.005 0.000 1.054 108 S CB 0.100 63.280 63.200 -0.034 0.000 0.899 108 S HN 0.620 nan 8.310 nan 0.000 0.497 109 V N 5.016 124.961 119.914 0.050 0.000 2.525 109 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 109 V C -0.283 175.842 176.094 0.052 0.000 1.034 109 V CA -0.660 61.650 62.300 0.017 0.000 0.863 109 V CB 2.176 33.981 31.823 -0.030 0.000 0.999 109 V HN 0.952 nan 8.190 nan 0.000 0.423 110 T N 4.166 118.729 114.554 0.014 0.000 2.824 110 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 110 T C -0.515 174.237 174.700 0.086 0.000 0.993 110 T CA -0.408 61.721 62.100 0.049 0.000 0.967 110 T CB 1.784 70.634 68.868 -0.030 0.000 0.960 110 T HN 0.307 nan 8.240 nan 0.000 0.441 111 V N 3.346 123.334 119.914 0.124 0.000 2.311 111 V HA 0.717 4.837 4.120 -0.000 0.000 0.275 111 V C 0.045 176.233 176.094 0.155 0.000 1.022 111 V CA -0.242 62.130 62.300 0.119 0.000 0.830 111 V CB 0.907 32.794 31.823 0.106 0.000 1.012 111 V HN 0.930 nan 8.190 nan 0.000 0.452 112 S N 2.856 118.660 115.700 0.173 0.000 2.596 112 S HA 0.450 4.920 4.470 -0.000 0.000 0.270 112 S C 0.729 175.402 174.600 0.123 0.000 1.155 112 S CA 0.188 58.494 58.200 0.177 0.000 0.827 112 S CB 2.226 65.620 63.200 0.323 0.000 1.130 112 S HN 0.791 nan 8.310 nan 0.000 0.467 113 S N 1.240 116.979 115.700 0.065 0.000 2.535 113 S HA 0.512 4.982 4.470 -0.000 0.000 0.214 113 S C 0.889 175.497 174.600 0.013 0.000 0.980 113 S CA 0.237 58.459 58.200 0.036 0.000 0.907 113 S CB -0.190 63.019 63.200 0.014 0.000 0.790 113 S HN 1.080 nan 8.310 nan 0.000 0.510 114 A N 1.754 124.559 122.820 -0.025 0.000 2.346 114 A HA 0.653 4.973 4.320 -0.000 0.000 0.255 114 A C 0.428 178.024 177.584 0.021 0.000 1.113 114 A CA -0.308 51.650 52.037 -0.131 0.000 0.798 114 A CB 0.121 18.808 19.000 -0.523 0.000 1.073 114 A HN 0.409 nan 8.150 nan 0.000 0.502 115 S N -0.792 114.916 115.700 0.014 0.000 2.621 115 S HA 0.579 5.049 4.470 -0.000 0.000 0.302 115 S C 0.141 174.903 174.600 0.270 0.000 1.093 115 S CA -0.082 58.195 58.200 0.129 0.000 1.017 115 S CB 1.436 64.679 63.200 0.072 0.000 1.077 115 S HN 1.050 nan 8.310 nan 0.000 0.517 116 T N 0.147 114.863 114.554 0.270 0.000 2.853 116 T HA 0.322 4.672 4.350 -0.000 0.000 0.298 116 T C -0.441 174.430 174.700 0.286 0.000 0.978 116 T CA -0.333 61.962 62.100 0.325 0.000 1.152 116 T CB -0.053 68.931 68.868 0.194 0.000 0.914 116 T HN 0.549 nan 8.240 nan 0.000 0.539 117 K N 2.488 123.107 120.400 0.365 0.000 2.397 117 K HA 0.565 4.885 4.320 -0.000 0.000 0.253 117 K C 0.413 177.177 176.600 0.274 0.000 0.932 117 K CA -0.839 55.602 56.287 0.256 0.000 0.795 117 K CB 1.525 34.144 32.500 0.199 0.000 1.159 117 K HN 0.885 nan 8.250 nan 0.000 0.424 118 G N 4.064 112.986 108.800 0.202 0.000 2.483 118 G HA2 0.242 4.202 3.960 -0.000 0.000 0.248 118 G HA3 0.242 4.202 3.960 -0.000 0.000 0.248 118 G C -2.346 172.594 174.900 0.066 0.000 1.248 118 G CA -0.954 44.242 45.100 0.160 0.000 0.838 118 G HN 0.460 nan 8.290 nan 0.000 0.566 119 P HA 0.202 nan 4.420 nan 0.000 0.274 119 P C -0.463 176.794 177.300 -0.071 0.000 1.231 119 P CA -0.310 62.782 63.100 -0.013 0.000 0.790 119 P CB 1.414 33.004 31.700 -0.184 0.000 0.951 120 S N 0.828 116.465 115.700 -0.105 0.000 2.433 120 S HA 0.331 4.801 4.470 -0.000 0.000 0.310 120 S C -0.099 174.157 174.600 -0.572 0.000 1.097 120 S CA -0.609 57.390 58.200 -0.335 0.000 1.103 120 S CB 0.652 63.664 63.200 -0.312 0.000 0.992 120 S HN 0.188 nan 8.310 nan 0.000 0.469 121 V N 5.286 124.858 119.914 -0.569 0.000 2.350 121 V HA 0.471 4.591 4.120 -0.000 0.000 0.276 121 V C -0.836 174.931 176.094 -0.544 0.000 1.028 121 V CA -0.452 61.582 62.300 -0.444 0.000 0.860 121 V CB -0.096 31.585 31.823 -0.237 0.000 0.990 121 V HN 0.679 nan 8.190 nan 0.000 0.453 122 F N 6.411 126.387 119.950 0.044 0.000 2.492 122 F HA 0.639 5.166 4.527 -0.000 0.000 0.327 122 F C -2.068 173.773 175.800 0.069 0.000 1.079 122 F CA -2.927 55.104 58.000 0.051 0.000 0.967 122 F CB 1.828 40.859 39.000 0.052 0.000 1.169 122 F HN 0.279 nan 8.300 nan 0.000 0.472 123 P HA 0.283 nan 4.420 nan 0.000 0.290 123 P C -0.931 176.482 177.300 0.187 0.000 1.276 123 P CA -0.228 62.994 63.100 0.204 0.000 0.808 123 P CB 1.520 33.321 31.700 0.168 0.000 0.966 124 L N 2.799 124.132 121.223 0.184 0.000 2.407 124 L HA 0.372 4.712 4.340 -0.000 0.000 0.261 124 L C 1.037 177.972 176.870 0.108 0.000 1.108 124 L CA -0.813 54.110 54.840 0.139 0.000 0.995 124 L CB 0.275 42.422 42.059 0.148 0.000 1.349 124 L HN 0.412 nan 8.230 nan 0.000 0.423 125 A N 3.814 126.688 122.820 0.091 0.000 2.561 125 A HA 0.231 4.551 4.320 -0.000 0.000 0.234 125 A C -2.157 175.451 177.584 0.039 0.000 1.055 125 A CA -0.632 51.447 52.037 0.070 0.000 0.756 125 A CB -0.507 18.530 19.000 0.062 0.000 0.986 125 A HN 0.385 nan 8.150 nan 0.000 0.505 126 P HA 0.141 nan 4.420 nan 0.000 0.269 126 P C -0.082 177.220 177.300 0.003 0.000 1.252 126 P CA 0.288 63.383 63.100 -0.008 0.000 0.780 126 P CB 0.662 32.348 31.700 -0.022 0.000 0.829 127 S N 1.181 116.882 115.700 0.000 0.000 2.871 127 S HA 0.185 4.655 4.470 -0.000 0.000 0.254 127 S C 0.485 175.084 174.600 -0.001 0.000 1.088 127 S CA 0.158 58.361 58.200 0.004 0.000 1.166 127 S CB -0.608 62.594 63.200 0.005 0.000 0.826 127 S HN 0.415 nan 8.310 nan 0.000 0.471 128 S N 1.090 116.788 115.700 -0.003 0.000 2.546 128 S HA 0.424 4.894 4.470 -0.000 0.000 0.272 128 S C -0.824 173.776 174.600 0.001 0.000 1.140 128 S CA -0.899 57.298 58.200 -0.005 0.000 0.920 128 S CB 0.801 63.992 63.200 -0.015 0.000 1.083 128 S HN 0.301 nan 8.310 nan 0.000 0.476 129 K N 1.892 122.295 120.400 0.005 0.000 2.168 129 K HA 0.429 4.749 4.320 -0.000 0.000 0.258 129 K C 0.648 177.254 176.600 0.010 0.000 1.010 129 K CA -0.514 55.779 56.287 0.010 0.000 0.929 129 K CB 0.718 33.224 32.500 0.010 0.000 0.998 129 K HN 0.739 nan 8.250 nan 0.000 0.479 134 S N 1.348 117.051 115.700 0.005 0.000 2.527 134 S HA 0.481 4.951 4.470 -0.000 0.000 0.222 134 S C 1.434 176.035 174.600 0.001 0.000 0.985 134 S CA 0.478 58.680 58.200 0.002 0.000 0.921 134 S CB -0.290 62.910 63.200 0.001 0.000 0.772 134 S HN 1.241 nan 8.310 nan 0.000 0.529 135 G N 0.657 109.458 108.800 0.002 0.000 2.888 135 G HA2 0.332 4.291 3.960 -0.000 0.000 0.441 135 G HA3 0.332 4.291 3.960 -0.000 0.000 0.441 135 G C 0.408 175.306 174.900 -0.004 0.000 1.461 135 G CA -0.491 44.610 45.100 0.001 0.000 0.897 135 G HN 1.793 nan 8.290 nan 0.000 0.547 136 G N -1.602 107.195 108.800 -0.005 0.000 2.542 136 G HA2 0.302 4.262 3.960 -0.000 0.000 0.235 136 G HA3 0.302 4.262 3.960 -0.000 0.000 0.235 136 G C 0.120 175.009 174.900 -0.018 0.000 1.286 136 G CA 0.729 45.823 45.100 -0.010 0.000 0.904 136 G HN 2.196 nan 8.290 nan 0.000 0.577 137 T N 0.871 115.410 114.554 -0.025 0.000 2.829 137 T HA 0.777 5.127 4.350 -0.000 0.000 0.280 137 T C 0.439 175.109 174.700 -0.049 0.000 0.999 137 T CA 0.733 62.807 62.100 -0.043 0.000 0.983 137 T CB 1.457 70.296 68.868 -0.048 0.000 0.968 137 T HN 1.742 nan 8.240 nan 0.000 0.446 138 A N 2.006 124.783 122.820 -0.072 0.000 2.350 138 A HA 0.958 5.278 4.320 -0.000 0.000 0.318 138 A C -0.523 176.993 177.584 -0.112 0.000 1.132 138 A CA -0.856 51.136 52.037 -0.075 0.000 0.811 138 A CB 1.133 20.091 19.000 -0.071 0.000 1.313 138 A HN 1.002 nan 8.150 nan 0.000 0.454 139 A N 0.280 123.045 122.820 -0.091 0.000 2.342 139 A HA 0.778 5.098 4.320 -0.000 0.000 0.323 139 A C -0.692 176.830 177.584 -0.103 0.000 1.125 139 A CA -0.384 51.590 52.037 -0.104 0.000 0.785 139 A CB 0.594 19.567 19.000 -0.044 0.000 1.221 139 A HN 2.056 nan 8.150 nan 0.000 0.463 140 L N -0.402 120.727 121.223 -0.157 0.000 2.491 140 L HA 1.093 5.433 4.340 -0.000 0.000 0.254 140 L C -0.040 176.774 176.870 -0.092 0.000 1.048 140 L CA 0.126 54.903 54.840 -0.105 0.000 0.855 140 L CB 1.401 43.369 42.059 -0.153 0.000 1.466 140 L HN 1.501 nan 8.230 nan 0.000 0.409 141 G N -1.330 107.535 108.800 0.109 0.000 2.341 141 G HA2 0.524 4.484 3.960 -0.000 0.000 0.299 141 G HA3 0.524 4.484 3.960 -0.000 0.000 0.299 141 G C -1.980 173.223 174.900 0.505 0.000 1.274 141 G CA -0.151 45.161 45.100 0.354 0.000 0.853 141 G HN 0.843 nan 8.290 nan 0.000 0.493 142 c N -0.526 118.374 118.600 0.500 0.000 2.626 142 c HA 0.742 5.312 4.570 -0.000 0.000 0.310 142 c C -0.539 173.690 174.090 0.231 0.000 1.191 142 c CA -0.521 55.973 56.329 0.276 0.000 1.517 142 c CB 0.855 43.416 42.510 0.086 0.000 2.102 142 c HN 0.799 nan 8.230 nan 0.000 0.479 143 L N 4.374 125.721 121.223 0.208 0.000 2.276 143 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 143 L C -0.631 176.339 176.870 0.167 0.000 1.024 143 L CA 0.189 55.162 54.840 0.221 0.000 0.826 143 L CB 0.998 43.224 42.059 0.278 0.000 1.211 143 L HN 0.505 nan 8.230 nan 0.000 0.422 144 V N 6.216 126.215 119.914 0.142 0.000 2.288 144 V HA 0.388 4.508 4.120 -0.000 0.000 0.266 144 V C 0.125 176.355 176.094 0.227 0.000 1.048 144 V CA -0.535 61.817 62.300 0.087 0.000 0.842 144 V CB 0.345 32.174 31.823 0.010 0.000 1.064 144 V HN 0.843 nan 8.190 nan 0.000 0.472 145 K N 2.522 123.049 120.400 0.211 0.000 2.281 145 K HA 0.595 4.915 4.320 -0.000 0.000 0.242 145 K C -0.679 176.056 176.600 0.225 0.000 0.971 145 K CA -0.719 55.722 56.287 0.256 0.000 0.834 145 K CB 1.647 34.307 32.500 0.266 0.000 1.181 145 K HN 0.322 nan 8.250 nan 0.000 0.435 146 D N 1.253 121.739 120.400 0.143 0.000 2.956 146 D HA -0.195 4.445 4.640 -0.000 0.000 0.240 146 D C -1.205 175.167 176.300 0.120 0.000 1.141 146 D CA 1.410 55.455 54.000 0.076 0.000 0.820 146 D CB -1.369 39.487 40.800 0.093 0.000 0.988 146 D HN 0.608 nan 8.370 nan 0.000 0.417 147 Y N -1.365 118.979 120.300 0.075 0.000 2.605 147 Y HA 0.821 5.371 4.550 -0.000 0.000 0.343 147 Y C -1.117 174.932 175.900 0.249 0.000 1.036 147 Y CA -1.789 56.322 58.100 0.018 0.000 1.065 147 Y CB 1.657 39.947 38.460 -0.284 0.000 1.288 147 Y HN -0.021 nan 8.280 nan 0.000 0.481 148 F N 2.893 122.987 119.950 0.241 0.000 2.669 148 F HA 0.637 5.164 4.527 -0.000 0.000 0.315 148 F C -3.134 172.928 175.800 0.438 0.000 1.109 148 F CA -1.786 56.406 58.000 0.320 0.000 1.028 148 F CB 2.293 41.388 39.000 0.159 0.000 1.287 148 F HN 0.472 nan 8.300 nan 0.000 0.452 149 P HA 0.260 nan 4.420 nan 0.000 0.325 149 P C -0.951 176.333 177.300 -0.027 0.000 1.298 149 P CA -0.264 62.370 63.100 -0.777 0.000 0.771 149 P CB 1.243 32.313 31.700 -1.050 0.000 1.389 150 E N 0.286 120.322 120.200 -0.274 0.000 2.408 150 E HA 0.204 4.554 4.350 -0.000 0.000 0.259 150 E C -1.805 174.770 176.600 -0.042 0.000 1.110 150 E CA -0.731 55.576 56.400 -0.155 0.000 0.929 150 E CB -0.100 29.349 29.700 -0.418 0.000 0.971 150 E HN 0.423 nan 8.360 nan 0.000 0.438 151 P HA 0.338 nan 4.420 nan 0.000 0.292 151 P C -1.103 176.219 177.300 0.036 0.000 1.311 151 P CA -0.640 62.471 63.100 0.019 0.000 0.995 151 P CB 1.712 33.399 31.700 -0.021 0.000 1.387 152 V N -2.795 117.061 119.914 -0.097 0.000 2.815 152 V HA 0.891 5.011 4.120 -0.000 0.000 0.314 152 V C -0.130 175.898 176.094 -0.111 0.000 1.064 152 V CA -0.736 61.449 62.300 -0.192 0.000 0.952 152 V CB 1.206 32.706 31.823 -0.539 0.000 1.020 152 V HN 0.794 nan 8.190 nan 0.000 0.439 153 T N 0.349 114.845 114.554 -0.096 0.000 2.841 153 T HA 0.863 5.213 4.350 -0.000 0.000 0.283 153 T C -0.551 174.094 174.700 -0.092 0.000 1.000 153 T CA -0.556 61.505 62.100 -0.066 0.000 0.977 153 T CB 1.504 70.345 68.868 -0.044 0.000 0.979 153 T HN 0.876 nan 8.240 nan 0.000 0.446 163 S N -0.246 115.469 115.700 0.026 0.000 3.477 163 S HA -0.198 4.272 4.470 -0.000 0.000 0.357 163 S C 1.364 175.980 174.600 0.026 0.000 1.083 163 S CA 1.936 60.140 58.200 0.008 0.000 1.042 163 S CB -1.208 61.992 63.200 -0.000 0.000 0.911 163 S HN 1.109 nan 8.310 nan 0.000 0.490 164 G N -0.634 108.199 108.800 0.055 0.000 2.232 164 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.226 164 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.226 164 G C 0.941 175.883 174.900 0.069 0.000 0.996 164 G CA 0.865 46.002 45.100 0.061 0.000 0.626 164 G HN 1.567 nan 8.290 nan 0.000 0.509 165 A N -0.535 122.325 122.820 0.067 0.000 1.940 165 A HA 0.403 4.723 4.320 -0.000 0.000 0.219 165 A C 1.354 178.983 177.584 0.075 0.000 1.176 165 A CA 1.927 53.998 52.037 0.058 0.000 0.631 165 A CB -0.108 18.919 19.000 0.046 0.000 0.814 165 A HN 1.452 nan 8.150 nan 0.000 0.446 166 L N 0.566 121.863 121.223 0.123 0.000 2.265 166 L HA 0.535 4.875 4.340 -0.000 0.000 0.289 166 L C 0.757 177.700 176.870 0.122 0.000 1.033 166 L CA 1.066 55.981 54.840 0.126 0.000 0.814 166 L CB 1.274 43.447 42.059 0.190 0.000 1.203 166 L HN 0.290 nan 8.230 nan 0.000 0.423 167 T N -0.740 113.845 114.554 0.052 0.000 3.028 167 T HA 0.170 4.520 4.350 -0.000 0.000 0.262 167 T C 0.640 175.318 174.700 -0.037 0.000 0.916 167 T CA 0.440 62.560 62.100 0.033 0.000 0.873 167 T CB -0.202 68.687 68.868 0.036 0.000 1.232 167 T HN 0.524 nan 8.240 nan 0.000 0.529 168 S N 1.109 116.780 115.700 -0.049 0.000 2.474 168 S HA 0.572 5.042 4.470 -0.000 0.000 0.276 168 S C 0.830 175.339 174.600 -0.151 0.000 1.227 168 S CA 0.726 58.874 58.200 -0.086 0.000 1.050 168 S CB -0.602 62.565 63.200 -0.054 0.000 0.939 168 S HN 1.555 nan 8.310 nan 0.000 0.490 172 H N 1.493 120.478 119.070 -0.142 0.000 2.970 172 H HA 0.534 5.090 4.556 -0.000 0.000 0.315 172 H C -0.654 174.489 175.328 -0.309 0.000 0.992 172 H CA -0.424 55.456 56.048 -0.279 0.000 1.363 172 H CB 1.837 31.364 29.762 -0.392 0.000 1.532 172 H HN 0.585 nan 8.280 nan 0.000 0.514 173 T N 4.897 119.394 114.554 -0.094 0.000 2.801 173 T HA 0.191 4.541 4.350 -0.000 0.000 0.306 173 T C -0.015 174.615 174.700 -0.116 0.000 1.020 173 T CA -0.576 61.517 62.100 -0.011 0.000 0.948 173 T CB -0.192 68.731 68.868 0.091 0.000 0.962 173 T HN 0.224 nan 8.240 nan 0.000 0.465 174 F N 4.743 124.766 119.950 0.121 0.000 2.490 174 F HA 0.293 4.820 4.527 -0.000 0.000 0.336 174 F C -1.225 174.629 175.800 0.090 0.000 1.178 174 F CA -1.962 56.090 58.000 0.086 0.000 1.301 174 F CB -0.014 39.033 39.000 0.078 0.000 1.175 174 F HN 0.324 nan 8.300 nan 0.000 0.593 175 P HA 0.183 nan 4.420 nan 0.000 0.271 175 P C -0.926 176.499 177.300 0.209 0.000 1.216 175 P CA -0.361 62.848 63.100 0.182 0.000 0.776 175 P CB 0.734 32.520 31.700 0.143 0.000 0.881 176 A N 2.952 125.886 122.820 0.190 0.000 2.466 176 A HA 0.392 4.712 4.320 -0.000 0.000 0.238 176 A C 0.473 178.196 177.584 0.232 0.000 1.074 176 A CA -0.207 51.970 52.037 0.234 0.000 0.774 176 A CB -0.140 19.010 19.000 0.249 0.000 1.015 176 A HN 0.503 nan 8.150 nan 0.000 0.498 177 V N 0.500 120.553 119.914 0.232 0.000 2.715 177 V HA 0.723 4.843 4.120 -0.000 0.000 0.310 177 V C -0.434 175.764 176.094 0.174 0.000 1.054 177 V CA -1.097 61.314 62.300 0.185 0.000 0.928 177 V CB 1.487 33.370 31.823 0.101 0.000 1.007 177 V HN 0.858 nan 8.190 nan 0.000 0.437 178 L N 3.645 124.923 121.223 0.092 0.000 2.261 178 L HA 0.496 4.836 4.340 -0.000 0.000 0.289 178 L C 0.360 177.160 176.870 -0.116 0.000 1.059 178 L CA 0.430 55.184 54.840 -0.143 0.000 0.816 178 L CB 0.613 42.578 42.059 -0.158 0.000 1.191 178 L HN 0.916 nan 8.230 nan 0.000 0.431 179 Q N 1.969 121.679 119.800 -0.151 0.000 2.368 179 Q HA 0.345 4.685 4.340 -0.000 0.000 0.237 179 Q C 0.617 176.552 176.000 -0.107 0.000 0.987 179 Q CA -0.086 55.659 55.803 -0.097 0.000 0.896 179 Q CB 0.852 29.540 28.738 -0.083 0.000 1.241 179 Q HN 0.854 nan 8.270 nan 0.000 0.485 183 G N 1.496 110.190 108.800 -0.177 0.000 2.179 183 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.260 183 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.260 183 G C -0.102 174.609 174.900 -0.314 0.000 0.977 183 G CA 0.511 45.465 45.100 -0.244 0.000 0.641 183 G HN 0.727 nan 8.290 nan 0.000 0.533 184 L N -0.375 120.691 121.223 -0.261 0.000 2.344 184 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 184 L C 0.546 177.192 176.870 -0.373 0.000 1.035 184 L CA -1.481 53.221 54.840 -0.230 0.000 0.807 184 L CB 0.953 42.941 42.059 -0.117 0.000 1.237 184 L HN 0.062 nan 8.230 nan 0.000 0.442 185 Y N 0.405 120.497 120.300 -0.348 0.000 2.374 185 Y HA 0.502 5.052 4.550 -0.000 0.000 0.322 185 Y C 0.524 176.075 175.900 -0.581 0.000 1.275 185 Y CA -0.079 57.689 58.100 -0.554 0.000 1.307 185 Y CB 1.815 39.724 38.460 -0.918 0.000 1.282 185 Y HN 0.498 nan 8.280 nan 0.000 0.509 186 S N 1.893 117.590 115.700 -0.005 0.000 2.543 186 S HA 0.780 5.250 4.470 -0.000 0.000 0.274 186 S C -2.060 172.706 174.600 0.276 0.000 1.149 186 S CA -0.659 57.656 58.200 0.191 0.000 0.866 186 S CB 0.626 63.896 63.200 0.116 0.000 1.111 186 S HN 0.726 nan 8.310 nan 0.000 0.457 187 L N 0.484 121.894 121.223 0.311 0.000 2.671 187 L HA 0.950 5.290 4.340 -0.000 0.000 0.259 187 L C -0.953 176.066 176.870 0.248 0.000 1.021 187 L CA -0.473 54.528 54.840 0.268 0.000 0.871 187 L CB 1.362 43.595 42.059 0.291 0.000 1.472 187 L HN 0.468 nan 8.230 nan 0.000 0.410 188 S N -0.006 115.870 115.700 0.292 0.000 2.600 188 S HA 0.860 5.330 4.470 -0.000 0.000 0.300 188 S C -0.944 173.928 174.600 0.454 0.000 1.087 188 S CA -0.622 57.773 58.200 0.326 0.000 0.965 188 S CB 1.688 65.042 63.200 0.256 0.000 1.089 188 S HN 0.858 nan 8.310 nan 0.000 0.496 189 S N 1.563 117.514 115.700 0.419 0.000 2.733 189 S HA 0.660 5.130 4.470 -0.000 0.000 0.294 189 S C -0.728 174.170 174.600 0.497 0.000 1.149 189 S CA -0.616 57.856 58.200 0.453 0.000 1.034 189 S CB 0.229 63.708 63.200 0.465 0.000 1.015 189 S HN 0.714 nan 8.310 nan 0.000 0.486 190 V N 2.395 122.501 119.914 0.319 0.000 3.103 190 V HA 1.025 5.145 4.120 -0.000 0.000 0.318 190 V C -0.420 175.559 176.094 -0.192 0.000 1.114 190 V CA -0.774 61.593 62.300 0.111 0.000 1.020 190 V CB 1.581 33.524 31.823 0.201 0.000 1.085 190 V HN 0.787 nan 8.190 nan 0.000 0.446 191 V N 1.515 121.194 119.914 -0.391 0.000 2.852 191 V HA 0.660 4.780 4.120 -0.000 0.000 0.300 191 V C -0.185 175.668 176.094 -0.402 0.000 1.205 191 V CA 0.519 62.512 62.300 -0.511 0.000 0.940 191 V CB 2.418 33.696 31.823 -0.909 0.000 1.047 191 V HN 1.504 nan 8.190 nan 0.000 0.429 192 T N 4.020 118.398 114.554 -0.293 0.000 2.882 192 T HA 0.838 5.188 4.350 -0.000 0.000 0.287 192 T C -0.196 174.359 174.700 -0.242 0.000 0.992 192 T CA 0.067 62.031 62.100 -0.227 0.000 1.076 192 T CB 1.461 70.246 68.868 -0.138 0.000 0.961 192 T HN 1.819 nan 8.240 nan 0.000 0.490 193 V N -1.590 118.185 119.914 -0.232 0.000 3.181 193 V HA 0.833 4.953 4.120 -0.000 0.000 0.307 193 V C -3.130 172.902 176.094 -0.104 0.000 1.310 193 V CA -2.948 59.239 62.300 -0.187 0.000 1.067 193 V CB 1.762 33.382 31.823 -0.337 0.000 1.081 193 V HN 0.793 nan 8.190 nan 0.000 0.453 194 P HA 0.243 nan 4.420 nan 0.000 0.276 194 P C 0.674 177.972 177.300 -0.002 0.000 1.253 194 P CA 0.344 63.438 63.100 -0.008 0.000 0.766 194 P CB 1.508 33.221 31.700 0.021 0.000 0.845 195 S N 2.928 118.620 115.700 -0.012 0.000 2.380 195 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 195 S C 2.066 176.679 174.600 0.021 0.000 1.043 195 S CA 2.285 60.482 58.200 -0.005 0.000 1.038 195 S CB -0.991 62.206 63.200 -0.006 0.000 0.872 195 S HN 0.739 nan 8.310 nan 0.000 0.456 196 S N 2.151 117.866 115.700 0.025 0.000 2.359 196 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 196 S C 1.976 176.610 174.600 0.057 0.000 1.039 196 S CA 1.597 59.817 58.200 0.034 0.000 1.042 196 S CB -1.033 62.183 63.200 0.027 0.000 0.915 196 S HN 0.394 nan 8.310 nan 0.000 0.439 197 S N 2.339 118.088 115.700 0.082 0.000 2.407 197 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 197 S C 1.723 176.426 174.600 0.171 0.000 1.036 197 S CA 1.442 59.720 58.200 0.131 0.000 1.013 197 S CB -0.904 62.430 63.200 0.223 0.000 0.820 197 S HN 0.476 nan 8.310 nan 0.000 0.476 198 L N 0.250 121.575 121.223 0.170 0.000 2.113 198 L HA -0.266 4.074 4.340 -0.000 0.000 0.221 198 L C 2.319 179.268 176.870 0.132 0.000 1.084 198 L CA 1.508 56.449 54.840 0.168 0.000 0.787 198 L CB -0.798 41.311 42.059 0.083 0.000 0.893 198 L HN 0.476 nan 8.230 nan 0.000 0.440 199 G N -2.307 106.543 108.800 0.083 0.000 3.141 199 G HA2 0.173 4.133 3.960 -0.000 0.000 0.218 199 G HA3 0.173 4.133 3.960 -0.000 0.000 0.218 199 G C 0.310 175.233 174.900 0.039 0.000 1.170 199 G CA 0.155 45.289 45.100 0.057 0.000 0.769 199 G HN 0.261 nan 8.290 nan 0.000 0.546 206 Y N 3.362 123.731 120.300 0.115 0.000 2.353 206 Y HA 0.700 5.250 4.550 -0.000 0.000 0.340 206 Y C 0.444 176.501 175.900 0.261 0.000 0.972 206 Y CA -1.045 57.177 58.100 0.204 0.000 1.157 206 Y CB 0.773 39.338 38.460 0.174 0.000 1.157 206 Y HN 0.472 nan 8.280 nan 0.000 0.495 207 I N 4.085 124.875 120.570 0.367 0.000 2.466 207 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 207 I C -0.669 175.430 176.117 -0.030 0.000 1.026 207 I CA -0.956 60.441 61.300 0.161 0.000 1.078 207 I CB 1.430 39.461 38.000 0.052 0.000 1.249 207 I HN 0.639 nan 8.210 nan 0.000 0.429 208 c N 3.027 121.369 118.600 -0.429 0.000 2.319 208 c HA 0.593 5.163 4.570 -0.000 0.000 0.335 208 c C -0.255 173.516 174.090 -0.531 0.000 1.274 208 c CA -0.804 54.883 56.329 -1.071 0.000 1.806 208 c CB -0.315 41.183 42.510 -1.686 0.000 2.329 208 c HN 0.808 nan 8.230 nan 0.000 0.524 209 N N 2.471 120.897 118.700 -0.457 0.000 2.485 209 N HA 0.519 5.259 4.740 -0.000 0.000 0.243 209 N C -0.748 174.615 175.510 -0.245 0.000 0.987 209 N CA -0.430 52.464 53.050 -0.260 0.000 0.940 209 N CB 1.560 39.945 38.487 -0.170 0.000 1.122 209 N HN 0.648 nan 8.380 nan 0.000 0.509 210 V N 2.069 121.857 119.914 -0.210 0.000 2.481 210 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 210 V C -0.077 175.939 176.094 -0.129 0.000 1.042 210 V CA -0.597 61.594 62.300 -0.181 0.000 0.928 210 V CB 1.355 33.066 31.823 -0.187 0.000 0.986 210 V HN 0.667 nan 8.190 nan 0.000 0.462 211 N N 1.782 120.415 118.700 -0.112 0.000 2.310 211 N HA 0.354 5.094 4.740 -0.000 0.000 0.292 211 N C -1.226 174.268 175.510 -0.026 0.000 1.049 211 N CA -0.534 52.476 53.050 -0.066 0.000 0.849 211 N CB 1.589 40.038 38.487 -0.064 0.000 1.532 211 N HN 0.849 nan 8.380 nan 0.000 0.479 212 H N 4.024 123.016 119.070 -0.131 0.000 2.761 212 H HA 0.194 4.750 4.556 -0.000 0.000 0.263 212 H C 0.252 175.537 175.328 -0.072 0.000 1.292 212 H CA -0.481 55.489 56.048 -0.130 0.000 1.540 212 H CB 0.715 30.386 29.762 -0.151 0.000 1.569 212 H HN 0.444 nan 8.280 nan 0.000 0.510 213 K N 2.463 122.719 120.400 -0.240 0.000 2.052 213 K HA -0.135 4.185 4.320 -0.000 0.000 0.215 213 K C -0.989 175.430 176.600 -0.302 0.000 1.053 213 K CA 1.329 57.484 56.287 -0.220 0.000 0.934 213 K CB -1.374 31.030 32.500 -0.159 0.000 0.717 213 K HN 0.498 nan 8.250 nan 0.000 0.450 214 P HA -0.158 nan 4.420 nan 0.000 0.218 214 P C 1.142 178.306 177.300 -0.227 0.000 1.152 214 P CA 2.026 64.903 63.100 -0.372 0.000 0.857 214 P CB -0.057 31.366 31.700 -0.463 0.000 0.787 215 S N -3.109 112.439 115.700 -0.253 0.000 2.568 215 S HA 0.180 4.650 4.470 -0.000 0.000 0.232 215 S C 0.736 175.338 174.600 0.002 0.000 0.975 215 S CA -0.149 58.060 58.200 0.014 0.000 0.949 215 S CB -1.089 62.255 63.200 0.240 0.000 0.829 215 S HN 0.039 nan 8.310 nan 0.000 0.479 216 N N 1.647 120.309 118.700 -0.064 0.000 2.707 216 N HA -0.158 4.582 4.740 -0.000 0.000 0.253 216 N C -1.034 174.471 175.510 -0.009 0.000 0.998 216 N CA 1.131 54.156 53.050 -0.041 0.000 0.751 216 N CB -1.884 36.586 38.487 -0.029 0.000 0.920 216 N HN 0.567 nan 8.380 nan 0.000 0.539 217 T N 1.095 115.658 114.554 0.015 0.000 2.867 217 T HA 0.471 4.821 4.350 -0.000 0.000 0.282 217 T C 0.153 174.850 174.700 -0.004 0.000 1.000 217 T CA -0.490 61.626 62.100 0.026 0.000 1.042 217 T CB 1.801 70.713 68.868 0.072 0.000 0.973 217 T HN 0.283 nan 8.240 nan 0.000 0.465 218 K N 2.375 122.761 120.400 -0.024 0.000 2.601 218 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 218 K C -1.810 174.757 176.600 -0.054 0.000 0.966 218 K CA -0.511 55.750 56.287 -0.043 0.000 0.827 218 K CB 1.258 33.734 32.500 -0.040 0.000 1.178 218 K HN 0.378 nan 8.250 nan 0.000 0.437 219 V N 3.002 122.870 119.914 -0.078 0.000 2.656 219 V HA 0.422 4.541 4.120 -0.000 0.000 0.307 219 V C -1.142 174.887 176.094 -0.108 0.000 1.051 219 V CA -0.863 61.384 62.300 -0.088 0.000 0.893 219 V CB 2.100 33.859 31.823 -0.106 0.000 0.999 219 V HN 0.750 nan 8.190 nan 0.000 0.426 220 D N 3.367 123.713 120.400 -0.090 0.000 2.454 220 D HA 0.333 4.973 4.640 -0.000 0.000 0.247 220 D C -0.490 175.765 176.300 -0.075 0.000 1.129 220 D CA -0.535 53.407 54.000 -0.095 0.000 0.877 220 D CB 2.107 42.867 40.800 -0.067 0.000 1.082 220 D HN 0.355 nan 8.370 nan 0.000 0.537 221 K N 1.600 121.943 120.400 -0.095 0.000 2.213 221 K HA 0.217 4.537 4.320 -0.000 0.000 0.270 221 K C -0.386 176.215 176.600 0.001 0.000 1.002 221 K CA -0.653 55.607 56.287 -0.046 0.000 0.868 221 K CB 1.140 33.608 32.500 -0.053 0.000 1.093 221 K HN 0.018 nan 8.250 nan 0.000 0.454 222 K N 4.654 125.080 120.400 0.043 0.000 2.262 222 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 222 K C -0.714 175.967 176.600 0.136 0.000 1.066 222 K CA -0.658 55.685 56.287 0.094 0.000 0.901 222 K CB 0.725 33.266 32.500 0.069 0.000 1.089 222 K HN 0.429 nan 8.250 nan 0.000 0.476 227 P HA 0.036 nan 4.420 nan 0.000 0.270 227 P C -0.533 176.798 177.300 0.052 0.000 1.242 227 P CA 0.000 63.135 63.100 0.057 0.000 0.768 227 P CB 0.429 32.160 31.700 0.051 0.000 0.820 233 C N 0.000 119.311 119.300 0.019 0.000 2.653 233 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 233 C CA 0.000 59.027 59.018 0.015 0.000 1.963 233 C CB 0.000 27.748 27.740 0.014 0.000 2.134 233 C HN 0.000 nan 8.230 nan 0.000 0.568