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 3o6l_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVKPGGSLKL ScAASGFAFS SYDMSWFCQT PEKRLEWVAS DATA SEQUENCE ISSGGSYTYY PDSVKGRFTI SRDNARNTLY LQMNSLRSED TALYYcARDY DATA SEQUENCE DYGVDYWGQG TSVTVSSAKT TPPSVYPLAP GSAAQTNSMV TLGcLVKGYF DATA SEQUENCE PEPVTVTWNS GSLSSGVHTF PAVLQSDLYT LSSSVTVPSS TWPSETVTcN DATA SEQUENCE VAHPASSTKV DKKIVPRD 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 0.000 176.519 176.600 -0.135 0.000 1.382 1 E CA 0.000 56.360 56.400 -0.066 0.000 0.976 1 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 2 V N 4.540 124.225 119.914 -0.382 0.000 2.529 2 V HA 0.196 4.307 4.120 -0.015 0.000 0.292 2 V C 0.372 176.277 176.094 -0.315 0.000 1.028 2 V CA 0.649 62.599 62.300 -0.583 0.000 1.074 2 V CB 0.807 31.650 31.823 -1.633 0.000 0.958 2 V HN 0.475 nan 8.190 nan 0.000 0.481 3 K N 5.193 125.550 120.400 -0.072 0.000 2.513 3 K HA 0.673 4.984 4.320 -0.015 0.000 0.251 3 K C -1.814 174.820 176.600 0.057 0.000 0.939 3 K CA -0.728 55.557 56.287 -0.003 0.000 0.793 3 K CB 1.928 34.432 32.500 0.006 0.000 1.241 3 K HN 0.552 nan 8.250 nan 0.000 0.431 4 L N 3.426 124.685 121.223 0.059 0.000 2.438 4 L HA 0.519 4.850 4.340 -0.015 0.000 0.270 4 L C -1.022 175.888 176.870 0.066 0.000 0.972 4 L CA -1.100 53.777 54.840 0.062 0.000 0.831 4 L CB 2.182 44.283 42.059 0.070 0.000 1.273 4 L HN 0.207 nan 8.230 nan 0.000 0.405 5 V N 2.259 122.196 119.914 0.038 0.000 2.409 5 V HA 0.333 4.444 4.120 -0.015 0.000 0.290 5 V C -0.381 175.755 176.094 0.069 0.000 1.017 5 V CA -0.619 61.714 62.300 0.054 0.000 0.841 5 V CB 1.799 33.639 31.823 0.029 0.000 1.003 5 V HN 0.675 nan 8.190 nan 0.000 0.426 6 E N 2.660 122.931 120.200 0.119 0.000 2.313 6 E HA 0.740 5.081 4.350 -0.015 0.000 0.272 6 E C -0.004 176.678 176.600 0.136 0.000 1.038 6 E CA -0.155 56.357 56.400 0.188 0.000 0.863 6 E CB 1.586 31.454 29.700 0.280 0.000 1.060 6 E HN 0.835 nan 8.360 nan 0.000 0.402 7 S N -0.240 115.543 115.700 0.139 0.000 2.656 7 S HA 0.764 5.225 4.470 -0.015 0.000 0.273 7 S C 0.531 175.167 174.600 0.059 0.000 1.168 7 S CA -0.460 57.788 58.200 0.080 0.000 0.817 7 S CB 1.641 64.873 63.200 0.055 0.000 1.146 7 S HN 0.929 nan 8.310 nan 0.000 0.475 8 G N -0.647 108.164 108.800 0.018 0.000 2.184 8 G HA2 0.086 4.037 3.960 -0.015 0.000 0.206 8 G HA3 0.086 4.037 3.960 -0.015 0.000 0.206 8 G C 0.566 175.433 174.900 -0.054 0.000 0.995 8 G CA -0.003 45.087 45.100 -0.017 0.000 0.651 8 G HN 1.463 nan 8.290 nan 0.000 0.511 9 G N -0.351 108.425 108.800 -0.040 0.000 2.606 9 G HA2 0.773 4.724 3.960 -0.015 0.000 0.252 9 G HA3 0.773 4.724 3.960 -0.015 0.000 0.252 9 G C 0.542 175.413 174.900 -0.047 0.000 1.206 9 G CA 0.699 45.767 45.100 -0.054 0.000 0.861 9 G HN 1.609 nan 8.290 nan 0.000 0.561 10 G N -1.117 107.655 108.800 -0.047 0.000 2.325 10 G HA2 0.488 4.439 3.960 -0.015 0.000 0.295 10 G HA3 0.488 4.439 3.960 -0.015 0.000 0.295 10 G C -1.773 173.109 174.900 -0.030 0.000 1.274 10 G CA -0.606 44.468 45.100 -0.043 0.000 0.857 10 G HN 1.149 nan 8.290 nan 0.000 0.499 11 L N 0.542 121.751 121.223 -0.024 0.000 2.292 11 L HA 0.828 5.159 4.340 -0.015 0.000 0.284 11 L C -0.428 176.456 176.870 0.023 0.000 1.065 11 L CA -0.546 54.300 54.840 0.010 0.000 0.806 11 L CB 1.328 43.393 42.059 0.011 0.000 1.175 11 L HN 0.503 nan 8.230 nan 0.000 0.431 12 V N 4.321 124.260 119.914 0.042 0.000 2.925 12 V HA 0.458 4.569 4.120 -0.015 0.000 0.311 12 V C -0.246 175.879 176.094 0.052 0.000 1.104 12 V CA -1.129 61.186 62.300 0.025 0.000 0.954 12 V CB 2.185 33.999 31.823 -0.014 0.000 1.022 12 V HN 0.697 nan 8.190 nan 0.000 0.427 13 K N 2.983 123.407 120.400 0.040 0.000 2.258 13 K HA 0.359 4.670 4.320 -0.015 0.000 0.264 13 K C -2.560 174.061 176.600 0.035 0.000 1.007 13 K CA -1.352 54.961 56.287 0.044 0.000 0.941 13 K CB 0.485 33.003 32.500 0.030 0.000 0.966 13 K HN 0.383 nan 8.250 nan 0.000 0.480 14 P HA -0.059 nan 4.420 nan 0.000 0.265 14 P C 0.452 177.767 177.300 0.024 0.000 1.193 14 P CA 0.812 63.933 63.100 0.035 0.000 0.765 14 P CB 0.569 32.287 31.700 0.030 0.000 0.823 15 G N 1.479 110.294 108.800 0.025 0.000 2.199 15 G HA2 -0.161 3.790 3.960 -0.015 0.000 0.254 15 G HA3 -0.161 3.790 3.960 -0.015 0.000 0.254 15 G C 0.605 175.509 174.900 0.007 0.000 0.982 15 G CA -0.078 45.031 45.100 0.015 0.000 0.632 15 G HN 0.891 nan 8.290 nan 0.000 0.529 16 G N -0.660 108.142 108.800 0.003 0.000 2.532 16 G HA2 0.649 4.600 3.960 -0.015 0.000 0.291 16 G HA3 0.649 4.600 3.960 -0.015 0.000 0.291 16 G C -0.231 174.647 174.900 -0.036 0.000 1.349 16 G CA 0.584 45.675 45.100 -0.015 0.000 1.038 16 G HN 0.847 nan 8.290 nan 0.000 0.518 17 S N -1.423 114.241 115.700 -0.060 0.000 2.568 17 S HA 0.716 5.177 4.470 -0.015 0.000 0.293 17 S C -1.415 173.107 174.600 -0.130 0.000 1.089 17 S CA -0.341 57.800 58.200 -0.099 0.000 0.945 17 S CB 1.739 64.887 63.200 -0.087 0.000 1.077 17 S HN 0.533 nan 8.310 nan 0.000 0.485 18 L N 2.273 123.377 121.223 -0.198 0.000 2.506 18 L HA 0.598 4.929 4.340 -0.015 0.000 0.257 18 L C -1.333 175.381 176.870 -0.259 0.000 0.964 18 L CA -0.344 54.371 54.840 -0.209 0.000 0.836 18 L CB 1.995 43.911 42.059 -0.238 0.000 1.384 18 L HN 0.617 nan 8.230 nan 0.000 0.410 19 K N 4.060 124.339 120.400 -0.202 0.000 2.358 19 K HA 0.663 4.974 4.320 -0.015 0.000 0.260 19 K C -1.554 174.951 176.600 -0.158 0.000 0.956 19 K CA -0.549 55.623 56.287 -0.192 0.000 0.834 19 K CB 0.996 33.417 32.500 -0.132 0.000 1.102 19 K HN 0.662 nan 8.250 nan 0.000 0.431 20 L N 2.639 123.719 121.223 -0.239 0.000 2.360 20 L HA 0.479 4.810 4.340 -0.015 0.000 0.271 20 L C 0.050 176.983 176.870 0.105 0.000 1.057 20 L CA -0.668 54.066 54.840 -0.176 0.000 0.803 20 L CB 1.734 43.473 42.059 -0.533 0.000 1.207 20 L HN 0.757 nan 8.230 nan 0.000 0.445 21 S N -0.066 115.771 115.700 0.227 0.000 2.661 21 S HA 0.594 5.055 4.470 -0.015 0.000 0.285 21 S C -1.071 173.723 174.600 0.323 0.000 1.138 21 S CA -0.870 57.514 58.200 0.306 0.000 0.855 21 S CB 2.023 65.345 63.200 0.205 0.000 1.136 21 S HN 0.717 nan 8.310 nan 0.000 0.484 22 c N 1.678 120.372 118.600 0.155 0.000 2.381 22 c HA 0.830 5.391 4.570 -0.015 0.000 0.328 22 c C 0.089 174.097 174.090 -0.136 0.000 1.190 22 c CA -0.121 56.227 56.329 0.032 0.000 1.369 22 c CB -0.384 42.059 42.510 -0.111 0.000 2.029 22 c HN 1.182 nan 8.230 nan 0.000 0.448 23 A N 4.834 127.585 122.820 -0.116 0.000 2.276 23 A HA 0.774 5.085 4.320 -0.015 0.000 0.300 23 A C 0.265 177.729 177.584 -0.201 0.000 1.235 23 A CA 0.137 52.056 52.037 -0.196 0.000 0.867 23 A CB 0.435 19.363 19.000 -0.119 0.000 1.137 23 A HN 1.804 nan 8.150 nan 0.000 0.527 24 A N 2.675 125.274 122.820 -0.370 0.000 2.324 24 A HA 0.852 5.163 4.320 -0.015 0.000 0.330 24 A C 0.279 177.679 177.584 -0.307 0.000 1.165 24 A CA 0.141 52.017 52.037 -0.268 0.000 0.813 24 A CB 0.738 19.529 19.000 -0.349 0.000 1.197 24 A HN 2.002 nan 8.150 nan 0.000 0.484 25 S N -0.111 115.515 115.700 -0.124 0.000 2.596 25 S HA 0.752 5.213 4.470 -0.015 0.000 0.270 25 S C 0.302 174.926 174.600 0.040 0.000 1.155 25 S CA 0.076 58.194 58.200 -0.136 0.000 0.827 25 S CB 1.127 64.272 63.200 -0.092 0.000 1.130 25 S HN 2.598 nan 8.310 nan 0.000 0.467 26 G N 0.065 108.871 108.800 0.010 0.000 2.157 26 G HA2 -0.007 3.944 3.960 -0.015 0.000 0.239 26 G HA3 -0.007 3.944 3.960 -0.015 0.000 0.239 26 G C -0.213 174.812 174.900 0.208 0.000 0.982 26 G CA 0.364 45.515 45.100 0.086 0.000 0.650 26 G HN 2.041 nan 8.290 nan 0.000 0.527 27 F N -3.318 116.588 119.950 -0.073 0.000 2.807 27 F HA 0.743 5.260 4.527 -0.016 0.000 0.316 27 F C -0.097 175.739 175.800 0.059 0.000 1.162 27 F CA -1.235 56.740 58.000 -0.041 0.000 0.910 27 F CB 0.716 39.624 39.000 -0.153 0.000 1.314 27 F HN 0.733 nan 8.300 nan 0.000 0.454 28 A N 2.222 125.150 122.820 0.180 0.000 2.906 28 A HA 0.263 4.574 4.320 -0.015 0.000 0.289 28 A C 0.690 178.361 177.584 0.144 0.000 1.675 28 A CA -0.297 51.805 52.037 0.107 0.000 1.372 28 A CB -1.416 17.672 19.000 0.147 0.000 1.091 28 A HN 0.863 nan 8.150 nan 0.000 0.579 29 F N 2.772 122.492 119.950 -0.382 0.000 2.085 29 F HA -0.305 4.213 4.527 -0.015 0.000 0.299 29 F C 2.354 178.172 175.800 0.029 0.000 1.096 29 F CA 2.742 60.553 58.000 -0.314 0.000 1.227 29 F CB -0.330 38.420 39.000 -0.417 0.000 0.983 29 F HN 0.488 nan 8.300 nan 0.000 0.482 30 S N -0.765 114.926 115.700 -0.014 0.000 2.465 30 S HA -0.180 4.281 4.470 -0.015 0.000 0.241 30 S C 1.918 176.444 174.600 -0.124 0.000 1.000 30 S CA 1.220 59.365 58.200 -0.091 0.000 0.964 30 S CB -0.595 62.597 63.200 -0.013 0.000 0.763 30 S HN 0.424 nan 8.310 nan 0.000 0.512 31 S N -0.178 115.447 115.700 -0.126 0.000 2.527 31 S HA 0.182 4.643 4.470 -0.015 0.000 0.222 31 S C -0.224 174.049 174.600 -0.544 0.000 0.985 31 S CA 0.200 58.186 58.200 -0.355 0.000 0.921 31 S CB -0.062 62.813 63.200 -0.542 0.000 0.772 31 S HN 0.522 nan 8.310 nan 0.000 0.529 32 Y N 1.781 122.023 120.300 -0.097 0.000 2.376 32 Y HA 0.408 4.949 4.550 -0.015 0.000 0.340 32 Y C -0.086 175.754 175.900 -0.100 0.000 0.965 32 Y CA -1.868 56.192 58.100 -0.067 0.000 1.078 32 Y CB 0.658 39.112 38.460 -0.010 0.000 1.193 32 Y HN -0.080 nan 8.280 nan 0.000 0.452 33 D N 2.758 123.216 120.400 0.098 0.000 2.443 33 D HA 0.140 4.771 4.640 -0.015 0.000 0.234 33 D C -0.183 176.157 176.300 0.067 0.000 1.172 33 D CA 0.810 54.854 54.000 0.072 0.000 0.878 33 D CB 0.399 41.240 40.800 0.068 0.000 1.204 33 D HN 0.280 nan 8.370 nan 0.000 0.453 34 M N 0.252 119.875 119.600 0.038 0.000 2.593 34 M HA 0.433 4.904 4.480 -0.015 0.000 0.290 34 M C -0.687 175.632 176.300 0.031 0.000 1.244 34 M CA -0.681 54.628 55.300 0.014 0.000 0.857 34 M CB 1.992 34.587 32.600 -0.008 0.000 1.738 34 M HN 0.142 nan 8.290 nan 0.000 0.461 35 S N -0.115 115.568 115.700 -0.029 0.000 2.595 35 S HA 0.710 5.171 4.470 -0.015 0.000 0.281 35 S C -1.966 172.556 174.600 -0.130 0.000 1.117 35 S CA -0.663 57.554 58.200 0.030 0.000 0.873 35 S CB 1.751 65.009 63.200 0.096 0.000 1.108 35 S HN 0.595 nan 8.310 nan 0.000 0.477 36 W N 1.451 122.786 121.300 0.059 0.000 2.573 36 W HA 0.721 5.371 4.660 -0.015 0.000 0.326 36 W C -0.817 175.652 176.519 -0.083 0.000 1.049 36 W CA -0.412 57.007 57.345 0.124 0.000 1.220 36 W CB 0.784 30.350 29.460 0.178 0.000 1.373 36 W HN 0.473 nan 8.180 nan 0.000 0.507 37 F N 1.763 122.001 119.950 0.480 0.000 2.631 37 F HA 0.674 5.192 4.527 -0.016 0.000 0.328 37 F C 0.255 176.296 175.800 0.402 0.000 1.067 37 F CA -0.894 57.367 58.000 0.436 0.000 0.969 37 F CB 1.426 40.706 39.000 0.465 0.000 1.332 37 F HN 0.375 nan 8.300 nan 0.000 0.490 38 C N 0.090 119.654 119.300 0.440 0.000 2.994 38 C HA 0.728 5.179 4.460 -0.015 0.000 0.305 38 C C -1.189 173.929 174.990 0.214 0.000 1.251 38 C CA -0.821 58.241 59.018 0.073 0.000 1.478 38 C CB 1.354 28.714 27.740 -0.633 0.000 1.922 38 C HN 0.903 nan 8.230 nan 0.000 0.472 39 Q N 1.897 121.792 119.800 0.159 0.000 2.341 39 Q HA 0.561 4.892 4.340 -0.015 0.000 0.268 39 Q C 0.320 176.366 176.000 0.077 0.000 1.013 39 Q CA 0.063 55.967 55.803 0.169 0.000 0.798 39 Q CB 1.677 30.577 28.738 0.271 0.000 1.253 39 Q HN 0.993 nan 8.270 nan 0.000 0.457 40 T N 0.916 115.516 114.554 0.077 0.000 2.788 40 T HA 0.265 4.606 4.350 -0.015 0.000 0.287 40 T C -1.833 172.914 174.700 0.078 0.000 1.007 40 T CA -1.343 60.799 62.100 0.070 0.000 1.005 40 T CB 0.579 69.493 68.868 0.076 0.000 1.012 40 T HN 0.427 nan 8.240 nan 0.000 0.530 41 P HA -0.049 nan 4.420 nan 0.000 0.219 41 P C 0.785 178.134 177.300 0.081 0.000 1.146 41 P CA 0.930 64.085 63.100 0.091 0.000 0.808 41 P CB -0.068 31.699 31.700 0.111 0.000 0.779 42 E N -0.228 120.016 120.200 0.075 0.000 2.512 42 E HA -0.028 4.313 4.350 -0.015 0.000 0.195 42 E C 0.324 176.960 176.600 0.059 0.000 1.083 42 E CA 0.185 56.623 56.400 0.064 0.000 0.873 42 E CB -0.651 29.084 29.700 0.059 0.000 0.897 42 E HN 0.082 nan 8.360 nan 0.000 0.514 43 K N 0.161 120.600 120.400 0.064 0.000 3.129 43 K HA -0.229 4.082 4.320 -0.015 0.000 0.273 43 K C -0.463 176.170 176.600 0.055 0.000 1.123 43 K CA 0.494 56.815 56.287 0.057 0.000 0.800 43 K CB -1.893 30.631 32.500 0.039 0.000 1.238 43 K HN 0.189 nan 8.250 nan 0.000 0.492 44 R N 0.646 121.187 120.500 0.069 0.000 2.390 44 R HA 0.289 4.620 4.340 -0.015 0.000 0.291 44 R C 0.302 176.667 176.300 0.108 0.000 1.070 44 R CA -0.773 55.375 56.100 0.079 0.000 1.014 44 R CB 0.593 30.942 30.300 0.082 0.000 1.007 44 R HN -0.038 nan 8.270 nan 0.000 0.466 45 L N 3.030 124.327 121.223 0.125 0.000 2.325 45 L HA 0.387 4.718 4.340 -0.015 0.000 0.279 45 L C 0.145 177.177 176.870 0.270 0.000 1.054 45 L CA -0.016 54.944 54.840 0.200 0.000 0.804 45 L CB 1.283 43.438 42.059 0.160 0.000 1.200 45 L HN 0.583 nan 8.230 nan 0.000 0.436 46 E N 1.673 122.090 120.200 0.362 0.000 2.356 46 E HA 0.181 4.522 4.350 -0.015 0.000 0.275 46 E C -1.743 175.161 176.600 0.507 0.000 0.904 46 E CA -0.750 55.871 56.400 0.367 0.000 0.757 46 E CB 2.104 31.933 29.700 0.215 0.000 1.232 46 E HN 0.458 nan 8.360 nan 0.000 0.442 47 W N 3.478 124.922 121.300 0.239 0.000 2.272 47 W HA 0.298 4.950 4.660 -0.015 0.000 0.318 47 W C -0.375 176.122 176.519 -0.036 0.000 1.255 47 W CA -0.152 57.136 57.345 -0.096 0.000 1.200 47 W CB 0.811 30.196 29.460 -0.125 0.000 1.170 47 W HN 0.352 nan 8.180 nan 0.000 0.549 48 V N 4.561 124.020 119.914 -0.758 0.000 2.908 48 V HA 0.496 4.607 4.120 -0.015 0.000 0.240 48 V C 0.640 176.272 176.094 -0.770 0.000 1.117 48 V CA 0.913 62.911 62.300 -0.503 0.000 1.133 48 V CB -0.504 31.400 31.823 0.135 0.000 0.857 48 V HN 0.754 nan 8.190 nan 0.000 0.478 49 A N -1.114 121.227 122.820 -0.797 0.000 2.590 49 A HA 0.728 5.039 4.320 -0.015 0.000 0.294 49 A C -0.943 176.745 177.584 0.174 0.000 1.046 49 A CA -0.245 51.606 52.037 -0.309 0.000 0.684 49 A CB 1.455 20.519 19.000 0.108 0.000 1.279 49 A HN 0.028 nan 8.150 nan 0.000 0.415 50 S N -0.087 115.801 115.700 0.313 0.000 2.569 50 S HA 0.817 5.278 4.470 -0.015 0.000 0.280 50 S C -1.134 173.656 174.600 0.316 0.000 1.111 50 S CA -0.386 58.037 58.200 0.371 0.000 0.887 50 S CB 1.652 65.068 63.200 0.360 0.000 1.095 50 S HN 1.091 nan 8.310 nan 0.000 0.476 51 I N 2.232 122.957 120.570 0.257 0.000 2.619 51 I HA 0.472 4.633 4.170 -0.015 0.000 0.292 51 I C -0.018 176.228 176.117 0.216 0.000 1.100 51 I CA -0.460 60.977 61.300 0.227 0.000 1.043 51 I CB 1.932 40.031 38.000 0.166 0.000 1.239 51 I HN 0.767 nan 8.210 nan 0.000 0.420 52 S N 3.972 119.831 115.700 0.265 0.000 2.572 52 S HA 0.057 4.518 4.470 -0.015 0.000 0.279 52 S C 1.351 176.010 174.600 0.097 0.000 1.341 52 S CA 0.078 58.416 58.200 0.230 0.000 1.043 52 S CB 1.328 64.752 63.200 0.373 0.000 0.887 52 S HN 0.857 nan 8.310 nan 0.000 0.516 53 S N 2.782 118.506 115.700 0.041 0.000 2.399 53 S HA -0.185 4.276 4.470 -0.015 0.000 0.235 53 S C 1.821 176.388 174.600 -0.056 0.000 1.063 53 S CA 1.440 59.608 58.200 -0.052 0.000 1.070 53 S CB -1.614 61.544 63.200 -0.069 0.000 0.904 53 S HN 1.113 nan 8.310 nan 0.000 0.456 54 G N 0.247 109.049 108.800 0.004 0.000 2.459 54 G HA2 0.423 4.374 3.960 -0.015 0.000 0.213 54 G HA3 0.423 4.374 3.960 -0.015 0.000 0.213 54 G C 1.095 175.996 174.900 0.002 0.000 1.155 54 G CA 0.306 45.405 45.100 -0.002 0.000 0.811 54 G HN 1.479 nan 8.290 nan 0.000 0.534 55 G N -0.963 107.848 108.800 0.018 0.000 2.367 55 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.181 55 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.181 55 G C 1.375 176.267 174.900 -0.013 0.000 1.000 55 G CA 0.770 45.885 45.100 0.026 0.000 0.693 55 G HN 0.347 nan 8.290 nan 0.000 0.480 56 S N -0.432 115.211 115.700 -0.095 0.000 2.425 56 S HA 0.269 4.730 4.470 -0.015 0.000 0.225 56 S C 0.540 174.950 174.600 -0.317 0.000 1.024 56 S CA 0.598 58.638 58.200 -0.267 0.000 0.951 56 S CB -0.033 62.868 63.200 -0.497 0.000 0.796 56 S HN 0.479 nan 8.310 nan 0.000 0.498 57 Y N 2.043 122.304 120.300 -0.065 0.000 2.341 57 Y HA 0.507 5.048 4.550 -0.015 0.000 0.337 57 Y C 0.606 176.328 175.900 -0.298 0.000 1.014 57 Y CA -1.000 56.971 58.100 -0.215 0.000 1.111 57 Y CB 1.149 39.481 38.460 -0.214 0.000 1.194 57 Y HN -0.051 nan 8.280 nan 0.000 0.462 58 T N -0.496 113.876 114.554 -0.302 0.000 2.900 58 T HA 0.768 5.109 4.350 -0.015 0.000 0.295 58 T C -1.445 172.908 174.700 -0.577 0.000 1.044 58 T CA -1.013 60.898 62.100 -0.314 0.000 0.995 58 T CB 1.304 70.100 68.868 -0.119 0.000 1.072 58 T HN 0.437 nan 8.240 nan 0.000 0.473 59 Y N -0.003 120.109 120.300 -0.314 0.000 2.470 59 Y HA 0.666 5.206 4.550 -0.015 0.000 0.341 59 Y C -1.281 174.444 175.900 -0.292 0.000 1.021 59 Y CA -1.238 56.825 58.100 -0.062 0.000 1.025 59 Y CB 2.075 40.661 38.460 0.209 0.000 1.266 59 Y HN 0.731 nan 8.280 nan 0.000 0.448 60 Y N 2.191 122.674 120.300 0.305 0.000 2.513 60 Y HA 0.511 5.052 4.550 -0.015 0.000 0.340 60 Y C -2.592 173.287 175.900 -0.034 0.000 1.055 60 Y CA -2.467 55.600 58.100 -0.055 0.000 1.020 60 Y CB 2.058 40.493 38.460 -0.043 0.000 1.301 60 Y HN 0.346 nan 8.280 nan 0.000 0.453 61 P HA 0.148 nan 4.420 nan 0.000 0.276 61 P C -0.043 177.269 177.300 0.020 0.000 1.252 61 P CA -0.175 62.964 63.100 0.066 0.000 0.802 61 P CB 1.334 33.031 31.700 -0.005 0.000 1.035 62 D N 0.044 120.473 120.400 0.048 0.000 2.172 62 D HA -0.164 4.467 4.640 -0.015 0.000 0.196 62 D C 1.885 178.147 176.300 -0.065 0.000 0.999 62 D CA 2.008 56.010 54.000 0.003 0.000 0.856 62 D CB -0.579 40.235 40.800 0.023 0.000 0.934 62 D HN 0.470 nan 8.370 nan 0.000 0.453 63 S N -0.158 115.494 115.700 -0.080 0.000 2.419 63 S HA -0.131 4.330 4.470 -0.015 0.000 0.233 63 S C 1.955 176.395 174.600 -0.267 0.000 1.016 63 S CA 1.401 59.524 58.200 -0.129 0.000 0.974 63 S CB -0.279 62.868 63.200 -0.089 0.000 0.786 63 S HN 0.278 nan 8.310 nan 0.000 0.492 64 V N -2.871 116.832 119.914 -0.353 0.000 3.502 64 V HA 0.435 4.546 4.120 -0.015 0.000 0.288 64 V C 0.447 176.256 176.094 -0.475 0.000 1.461 64 V CA -0.541 61.368 62.300 -0.652 0.000 1.029 64 V CB -0.630 30.644 31.823 -0.916 0.000 0.843 64 V HN 0.280 nan 8.190 nan 0.000 0.438 65 K N 1.526 121.754 120.400 -0.287 0.000 2.447 65 K HA 0.403 4.714 4.320 -0.015 0.000 0.281 65 K C 1.305 177.755 176.600 -0.249 0.000 1.031 65 K CA 1.282 57.409 56.287 -0.267 0.000 1.019 65 K CB 0.235 32.677 32.500 -0.096 0.000 0.918 65 K HN 0.796 nan 8.250 nan 0.000 0.476 66 G N 3.934 112.561 108.800 -0.288 0.000 2.234 66 G HA2 -0.281 3.670 3.960 -0.015 0.000 0.235 66 G HA3 -0.281 3.670 3.960 -0.015 0.000 0.235 66 G C 0.856 175.670 174.900 -0.144 0.000 0.997 66 G CA 0.367 45.359 45.100 -0.181 0.000 0.623 66 G HN 0.708 nan 8.290 nan 0.000 0.514 67 R N -1.222 119.179 120.500 -0.165 0.000 2.140 67 R HA 0.394 4.725 4.340 -0.015 0.000 0.200 67 R C 0.444 176.867 176.300 0.206 0.000 1.069 67 R CA 0.362 56.459 56.100 -0.005 0.000 1.088 67 R CB 0.216 30.492 30.300 -0.040 0.000 1.012 67 R HN 0.254 nan 8.270 nan 0.000 0.500 68 F N 1.299 121.122 119.950 -0.212 0.000 2.432 68 F HA 0.427 4.945 4.527 -0.015 0.000 0.329 68 F C 0.300 175.985 175.800 -0.192 0.000 1.076 68 F CA -1.147 56.752 58.000 -0.169 0.000 1.018 68 F CB 1.647 40.582 39.000 -0.108 0.000 1.201 68 F HN -0.263 nan 8.300 nan 0.000 0.489 69 T N 3.668 118.307 114.554 0.141 0.000 2.879 69 T HA 0.473 4.814 4.350 -0.015 0.000 0.290 69 T C -0.597 174.266 174.700 0.271 0.000 0.993 69 T CA -0.400 61.821 62.100 0.203 0.000 0.975 69 T CB 1.544 70.469 68.868 0.094 0.000 0.981 69 T HN 0.490 nan 8.240 nan 0.000 0.439 70 I N 3.619 124.447 120.570 0.431 0.000 2.428 70 I HA 0.706 4.867 4.170 -0.015 0.000 0.296 70 I C -0.046 176.260 176.117 0.316 0.000 0.985 70 I CA 0.067 61.586 61.300 0.365 0.000 1.260 70 I CB 0.820 39.043 38.000 0.372 0.000 1.389 70 I HN 0.812 nan 8.210 nan 0.000 0.484 71 S N 7.009 122.919 115.700 0.349 0.000 2.656 71 S HA 0.750 5.211 4.470 -0.015 0.000 0.273 71 S C -1.123 173.714 174.600 0.396 0.000 1.168 71 S CA -1.040 57.346 58.200 0.309 0.000 0.817 71 S CB 2.108 65.461 63.200 0.254 0.000 1.146 71 S HN 0.880 nan 8.310 nan 0.000 0.475 72 R N -0.005 120.705 120.500 0.349 0.000 2.643 72 R HA 0.617 4.948 4.340 -0.015 0.000 0.269 72 R C -2.227 174.276 176.300 0.338 0.000 1.037 72 R CA -0.692 55.618 56.100 0.350 0.000 0.894 72 R CB 1.401 31.859 30.300 0.263 0.000 1.238 72 R HN 0.534 nan 8.270 nan 0.000 0.459 73 D N 1.556 122.161 120.400 0.342 0.000 2.493 73 D HA 0.198 4.829 4.640 -0.015 0.000 0.235 73 D C -0.074 176.378 176.300 0.253 0.000 1.117 73 D CA -0.441 53.723 54.000 0.273 0.000 0.930 73 D CB 0.842 41.811 40.800 0.281 0.000 1.010 73 D HN 0.480 nan 8.370 nan 0.000 0.514 74 N N 1.826 120.672 118.700 0.243 0.000 2.348 74 N HA -0.144 4.587 4.740 -0.015 0.000 0.185 74 N C 1.513 177.116 175.510 0.156 0.000 1.019 74 N CA 0.840 54.040 53.050 0.250 0.000 0.880 74 N CB 0.127 38.696 38.487 0.137 0.000 0.965 74 N HN 0.487 nan 8.380 nan 0.000 0.437 75 A N 0.575 123.454 122.820 0.099 0.000 1.968 75 A HA 0.004 4.315 4.320 -0.015 0.000 0.217 75 A C 1.826 179.420 177.584 0.016 0.000 1.169 75 A CA 0.946 53.013 52.037 0.051 0.000 0.638 75 A CB -0.012 19.015 19.000 0.044 0.000 0.812 75 A HN 0.235 nan 8.150 nan 0.000 0.446 76 R N -0.831 119.673 120.500 0.005 0.000 2.509 76 R HA 0.180 4.511 4.340 -0.015 0.000 0.300 76 R C -0.452 175.724 176.300 -0.206 0.000 0.985 76 R CA -0.115 55.947 56.100 -0.063 0.000 1.092 76 R CB 0.244 30.533 30.300 -0.018 0.000 1.237 76 R HN 0.331 nan 8.270 nan 0.000 0.546 77 N N 1.253 119.783 118.700 -0.284 0.000 2.727 77 N HA -0.134 4.597 4.740 -0.015 0.000 0.251 77 N C -1.262 173.547 175.510 -1.169 0.000 1.040 77 N CA 1.426 53.980 53.050 -0.827 0.000 0.712 77 N CB -1.024 37.109 38.487 -0.590 0.000 0.912 77 N HN 0.186 nan 8.380 nan 0.000 0.545 78 T N 0.498 114.517 114.554 -0.891 0.000 2.921 78 T HA 0.565 4.906 4.350 -0.015 0.000 0.297 78 T C -0.243 174.194 174.700 -0.439 0.000 1.013 78 T CA -0.598 61.115 62.100 -0.645 0.000 0.990 78 T CB 2.333 70.909 68.868 -0.486 0.000 1.023 78 T HN 0.216 nan 8.240 nan 0.000 0.447 79 L N 3.373 124.405 121.223 -0.318 0.000 2.331 79 L HA 0.801 5.132 4.340 -0.015 0.000 0.275 79 L C -1.802 175.006 176.870 -0.104 0.000 1.022 79 L CA -0.438 54.399 54.840 -0.004 0.000 0.812 79 L CB 0.956 43.124 42.059 0.181 0.000 1.257 79 L HN 0.617 nan 8.230 nan 0.000 0.435 80 Y N 3.941 124.523 120.300 0.469 0.000 2.545 80 Y HA 0.686 5.227 4.550 -0.016 0.000 0.348 80 Y C -1.026 175.053 175.900 0.297 0.000 1.002 80 Y CA -0.853 57.462 58.100 0.357 0.000 1.039 80 Y CB 1.988 40.547 38.460 0.165 0.000 1.271 80 Y HN 0.495 nan 8.280 nan 0.000 0.467 81 L N 2.801 124.033 121.223 0.015 0.000 2.406 81 L HA 0.518 4.849 4.340 -0.015 0.000 0.270 81 L C -1.094 175.563 176.870 -0.355 0.000 0.982 81 L CA -0.664 53.941 54.840 -0.392 0.000 0.843 81 L CB 1.575 42.860 42.059 -1.289 0.000 1.225 81 L HN 0.668 nan 8.230 nan 0.000 0.412 82 Q N 5.163 124.835 119.800 -0.213 0.000 2.360 82 Q HA 0.545 4.876 4.340 -0.015 0.000 0.254 82 Q C -1.372 174.426 176.000 -0.337 0.000 0.975 82 Q CA 0.195 55.863 55.803 -0.224 0.000 0.912 82 Q CB 0.988 29.659 28.738 -0.112 0.000 1.212 82 Q HN 0.671 nan 8.270 nan 0.000 0.452 83 M N 3.981 123.273 119.600 -0.513 0.000 2.129 83 M HA 0.416 4.887 4.480 -0.015 0.000 0.348 83 M C -0.689 175.432 176.300 -0.298 0.000 1.116 83 M CA -0.226 54.611 55.300 -0.772 0.000 1.022 83 M CB 1.299 33.202 32.600 -1.161 0.000 1.599 83 M HN 0.618 nan 8.290 nan 0.000 0.449 84 N N -0.177 118.492 118.700 -0.051 0.000 2.453 84 N HA 0.438 5.169 4.740 -0.015 0.000 0.290 84 N C -0.656 174.912 175.510 0.096 0.000 1.250 84 N CA -0.811 52.243 53.050 0.008 0.000 0.815 84 N CB 1.718 40.207 38.487 0.003 0.000 1.381 84 N HN 0.639 nan 8.380 nan 0.000 0.510 85 S N 0.173 115.900 115.700 0.046 0.000 3.447 85 S HA -0.182 4.279 4.470 -0.015 0.000 0.371 85 S C -0.013 174.645 174.600 0.097 0.000 0.951 85 S CA 0.131 58.363 58.200 0.053 0.000 1.269 85 S CB -1.640 61.582 63.200 0.036 0.000 0.919 85 S HN 0.363 nan 8.310 nan 0.000 0.516 86 L N 1.008 122.283 121.223 0.086 0.000 2.483 86 L HA 0.239 4.570 4.340 -0.015 0.000 0.276 86 L C 1.170 178.095 176.870 0.093 0.000 1.213 86 L CA 0.542 55.451 54.840 0.115 0.000 0.843 86 L CB 0.294 42.383 42.059 0.051 0.000 1.107 86 L HN 0.375 nan 8.230 nan 0.000 0.487 87 R N 0.346 120.916 120.500 0.116 0.000 2.854 87 R HA 0.251 4.582 4.340 -0.015 0.000 0.271 87 R C 0.994 177.353 176.300 0.099 0.000 0.996 87 R CA -0.243 55.909 56.100 0.086 0.000 0.961 87 R CB 1.731 32.074 30.300 0.070 0.000 1.182 87 R HN 0.746 nan 8.270 nan 0.000 0.479 88 S N 0.581 116.329 115.700 0.080 0.000 2.383 88 S HA -0.196 4.265 4.470 -0.015 0.000 0.229 88 S C 1.203 175.866 174.600 0.104 0.000 1.030 88 S CA 1.476 59.730 58.200 0.089 0.000 1.002 88 S CB -0.126 63.114 63.200 0.066 0.000 0.829 88 S HN 0.615 nan 8.310 nan 0.000 0.467 89 E N 1.649 121.904 120.200 0.092 0.000 2.265 89 E HA -0.050 4.290 4.350 -0.015 0.000 0.196 89 E C 1.312 177.992 176.600 0.134 0.000 0.996 89 E CA 1.111 57.567 56.400 0.095 0.000 0.832 89 E CB -0.322 29.419 29.700 0.068 0.000 0.756 89 E HN 0.612 nan 8.360 nan 0.000 0.491 90 D N 0.081 120.588 120.400 0.179 0.000 2.363 90 D HA -0.042 4.589 4.640 -0.015 0.000 0.220 90 D C -0.046 176.443 176.300 0.315 0.000 0.994 90 D CA 0.499 54.675 54.000 0.293 0.000 0.890 90 D CB -0.233 40.786 40.800 0.365 0.000 0.906 90 D HN 0.041 nan 8.370 nan 0.000 0.530 91 T N 1.570 116.254 114.554 0.216 0.000 2.792 91 T HA 0.354 4.695 4.350 -0.015 0.000 0.286 91 T C 0.256 175.065 174.700 0.181 0.000 0.970 91 T CA 0.176 62.398 62.100 0.203 0.000 1.187 91 T CB 0.408 69.376 68.868 0.167 0.000 0.915 91 T HN 0.168 nan 8.240 nan 0.000 0.529 92 A N 3.490 126.432 122.820 0.204 0.000 2.544 92 A HA 0.616 4.927 4.320 -0.015 0.000 0.291 92 A C -1.687 175.935 177.584 0.062 0.000 1.055 92 A CA -0.938 51.129 52.037 0.049 0.000 0.651 92 A CB 0.819 19.697 19.000 -0.204 0.000 1.296 92 A HN 0.674 nan 8.150 nan 0.000 0.431 93 L N 1.043 122.245 121.223 -0.035 0.000 2.260 93 L HA 0.675 5.006 4.340 -0.015 0.000 0.289 93 L C -1.508 175.261 176.870 -0.168 0.000 1.057 93 L CA -0.031 54.776 54.840 -0.055 0.000 0.811 93 L CB 0.068 42.069 42.059 -0.097 0.000 1.184 93 L HN 0.531 nan 8.230 nan 0.000 0.429 94 Y N 5.009 125.301 120.300 -0.014 0.000 2.326 94 Y HA 0.432 4.972 4.550 -0.016 0.000 0.337 94 Y C -0.740 175.294 175.900 0.224 0.000 1.023 94 Y CA 0.158 58.367 58.100 0.182 0.000 1.143 94 Y CB 0.930 39.476 38.460 0.144 0.000 1.183 94 Y HN 0.473 nan 8.280 nan 0.000 0.485 95 Y N 1.665 122.344 120.300 0.632 0.000 2.429 95 Y HA 0.424 4.966 4.550 -0.014 0.000 0.342 95 Y C 0.018 176.126 175.900 0.346 0.000 1.004 95 Y CA -0.913 57.491 58.100 0.508 0.000 1.075 95 Y CB 1.454 40.257 38.460 0.572 0.000 1.214 95 Y HN 0.616 nan 8.280 nan 0.000 0.455 96 c N 3.181 121.835 118.600 0.090 0.000 2.463 96 c HA 0.916 5.477 4.570 -0.015 0.000 0.380 96 c C -0.063 173.924 174.090 -0.171 0.000 1.264 96 c CA -0.131 55.902 56.329 -0.493 0.000 2.161 96 c CB -1.107 41.092 42.510 -0.518 0.000 2.515 96 c HN 0.874 nan 8.230 nan 0.000 0.565 97 A N 5.285 127.956 122.820 -0.248 0.000 2.572 97 A HA 0.755 5.066 4.320 -0.015 0.000 0.295 97 A C -0.961 176.513 177.584 -0.182 0.000 1.072 97 A CA -0.666 51.185 52.037 -0.311 0.000 0.691 97 A CB 1.000 19.547 19.000 -0.755 0.000 1.291 97 A HN 0.947 nan 8.150 nan 0.000 0.404 98 R N 1.066 121.465 120.500 -0.170 0.000 2.254 98 R HA 0.408 4.739 4.340 -0.015 0.000 0.318 98 R C -1.376 174.889 176.300 -0.059 0.000 1.031 98 R CA -0.482 55.545 56.100 -0.123 0.000 0.905 98 R CB 0.517 30.629 30.300 -0.312 0.000 1.050 98 R HN 0.703 nan 8.270 nan 0.000 0.456 99 D N 3.561 123.979 120.400 0.031 0.000 2.325 99 D HA 0.191 4.822 4.640 -0.015 0.000 0.251 99 D C -1.149 175.288 176.300 0.228 0.000 1.196 99 D CA 0.586 54.629 54.000 0.073 0.000 0.866 99 D CB 0.538 41.369 40.800 0.052 0.000 1.101 99 D HN 0.333 nan 8.370 nan 0.000 0.476 100 Y N 0.642 120.930 120.300 -0.021 0.000 2.713 100 Y HA 0.172 4.713 4.550 -0.015 0.000 0.335 100 Y C -0.994 174.861 175.900 -0.075 0.000 1.222 100 Y CA -1.204 56.893 58.100 -0.006 0.000 1.061 100 Y CB 1.422 39.925 38.460 0.071 0.000 1.314 100 Y HN 0.212 nan 8.280 nan 0.000 0.453 101 D N 3.192 123.064 120.400 -0.880 0.000 2.697 101 D HA -0.254 4.377 4.640 -0.015 0.000 0.238 101 D C -0.518 175.633 176.300 -0.248 0.000 1.152 101 D CA 1.921 55.542 54.000 -0.632 0.000 0.666 101 D CB -1.241 39.438 40.800 -0.202 0.000 1.037 101 D HN 0.721 nan 8.370 nan 0.000 0.423 102 Y N -3.345 116.824 120.300 -0.218 0.000 4.409 102 Y HA -0.220 4.321 4.550 -0.015 0.000 0.228 102 Y C 1.549 177.383 175.900 -0.111 0.000 1.108 102 Y CA 1.228 59.241 58.100 -0.145 0.000 1.955 102 Y CB -1.505 36.878 38.460 -0.127 0.000 1.615 102 Y HN 0.544 nan 8.280 nan 0.000 0.665 103 G N -1.986 106.802 108.800 -0.019 0.000 2.623 103 G HA2 0.481 4.432 3.960 -0.015 0.000 0.085 103 G HA3 0.481 4.432 3.960 -0.015 0.000 0.085 103 G C -1.417 173.476 174.900 -0.011 0.000 1.116 103 G CA -0.000 45.096 45.100 -0.007 0.000 1.200 103 G HN 0.325 nan 8.290 nan 0.000 0.556 104 V N 2.057 121.970 119.914 -0.001 0.000 2.686 104 V HA 0.503 4.614 4.120 -0.015 0.000 0.306 104 V C -0.110 175.969 176.094 -0.025 0.000 1.065 104 V CA 0.253 62.528 62.300 -0.042 0.000 0.894 104 V CB 1.927 33.662 31.823 -0.148 0.000 1.004 104 V HN 0.979 nan 8.190 nan 0.000 0.424 105 D N 2.653 123.025 120.400 -0.046 0.000 2.725 105 D HA 0.071 4.702 4.640 -0.015 0.000 0.269 105 D C 0.032 176.210 176.300 -0.203 0.000 1.018 105 D CA 0.691 54.633 54.000 -0.096 0.000 0.956 105 D CB 0.204 40.968 40.800 -0.059 0.000 1.141 105 D HN 0.393 nan 8.370 nan 0.000 0.478 106 Y N -0.828 119.409 120.300 -0.105 0.000 2.393 106 Y HA 0.466 5.007 4.550 -0.015 0.000 0.341 106 Y C -0.643 175.211 175.900 -0.077 0.000 0.988 106 Y CA -1.140 56.936 58.100 -0.041 0.000 1.078 106 Y CB 1.497 39.853 38.460 -0.173 0.000 1.203 106 Y HN -0.147 nan 8.280 nan 0.000 0.453 107 W N 1.156 122.461 121.300 0.007 0.000 2.578 107 W HA 0.666 5.316 4.660 -0.016 0.000 0.346 107 W C 0.534 177.100 176.519 0.078 0.000 1.075 107 W CA -0.827 56.504 57.345 -0.022 0.000 1.233 107 W CB 1.051 30.380 29.460 -0.219 0.000 1.358 107 W HN 0.667 nan 8.180 nan 0.000 0.574 108 G N 0.391 109.417 108.800 0.377 0.000 2.504 108 G HA2 0.237 4.188 3.960 -0.015 0.000 0.257 108 G HA3 0.237 4.188 3.960 -0.015 0.000 0.257 108 G C 0.332 175.508 174.900 0.459 0.000 1.451 108 G CA -0.293 45.011 45.100 0.339 0.000 1.059 108 G HN 0.604 nan 8.290 nan 0.000 0.550 109 Q N -1.580 118.430 119.800 0.351 0.000 2.378 109 Q HA 0.419 4.750 4.340 -0.015 0.000 0.216 109 Q C 0.871 177.006 176.000 0.224 0.000 0.892 109 Q CA 0.295 56.290 55.803 0.320 0.000 0.931 109 Q CB 0.643 29.485 28.738 0.173 0.000 1.086 109 Q HN 1.318 nan 8.270 nan 0.000 0.528 110 G N 0.625 109.456 108.800 0.051 0.000 2.712 110 G HA2 -0.116 3.835 3.960 -0.015 0.000 0.686 110 G HA3 -0.116 3.835 3.960 -0.015 0.000 0.686 110 G C -0.963 173.903 174.900 -0.058 0.000 1.181 110 G CA -0.235 44.657 45.100 -0.346 0.000 0.762 110 G HN 0.160 nan 8.290 nan 0.000 0.641 111 T N -0.272 114.294 114.554 0.020 0.000 2.886 111 T HA 0.701 5.042 4.350 -0.015 0.000 0.292 111 T C 0.188 174.934 174.700 0.077 0.000 1.012 111 T CA 0.551 62.686 62.100 0.059 0.000 0.982 111 T CB 1.557 70.483 68.868 0.097 0.000 1.018 111 T HN 1.711 nan 8.240 nan 0.000 0.451 112 S N 3.367 119.095 115.700 0.047 0.000 2.475 112 S HA 0.651 5.112 4.470 -0.015 0.000 0.281 112 S C -0.655 173.988 174.600 0.073 0.000 1.198 112 S CA -0.504 57.734 58.200 0.065 0.000 1.063 112 S CB 0.249 63.462 63.200 0.021 0.000 0.972 112 S HN 0.590 nan 8.310 nan 0.000 0.486 113 V N 5.206 125.205 119.914 0.141 0.000 2.487 113 V HA 0.494 4.605 4.120 -0.015 0.000 0.298 113 V C -0.127 176.038 176.094 0.118 0.000 1.028 113 V CA -0.661 61.695 62.300 0.094 0.000 0.860 113 V CB 1.981 33.840 31.823 0.060 0.000 0.991 113 V HN 0.943 nan 8.190 nan 0.000 0.427 114 T N 4.171 118.772 114.554 0.078 0.000 2.792 114 T HA 0.562 4.903 4.350 -0.015 0.000 0.280 114 T C -0.438 174.335 174.700 0.123 0.000 0.990 114 T CA -0.424 61.745 62.100 0.116 0.000 0.960 114 T CB 1.650 70.573 68.868 0.092 0.000 0.939 114 T HN 0.328 nan 8.240 nan 0.000 0.439 115 V N 3.169 123.171 119.914 0.146 0.000 2.334 115 V HA 0.773 4.884 4.120 -0.015 0.000 0.281 115 V C -0.030 176.152 176.094 0.147 0.000 1.016 115 V CA -0.394 61.980 62.300 0.123 0.000 0.832 115 V CB 1.093 32.981 31.823 0.109 0.000 0.999 115 V HN 0.948 nan 8.190 nan 0.000 0.439 116 S N 2.721 118.514 115.700 0.155 0.000 2.556 116 S HA 0.321 4.782 4.470 -0.015 0.000 0.280 116 S C 0.550 175.211 174.600 0.102 0.000 1.141 116 S CA 0.130 58.417 58.200 0.146 0.000 0.883 116 S CB 2.041 65.412 63.200 0.286 0.000 1.103 116 S HN 0.932 nan 8.310 nan 0.000 0.453 117 S N 2.501 118.214 115.700 0.022 0.000 2.575 117 S HA 0.472 4.933 4.470 -0.015 0.000 0.215 117 S C 0.837 175.411 174.600 -0.042 0.000 0.966 117 S CA 0.228 58.431 58.200 0.006 0.000 0.911 117 S CB -0.094 63.102 63.200 -0.006 0.000 0.780 117 S HN 1.179 nan 8.310 nan 0.000 0.514 118 A N 2.545 125.275 122.820 -0.150 0.000 2.445 118 A HA 0.439 4.750 4.320 -0.015 0.000 0.242 118 A C 0.434 177.935 177.584 -0.138 0.000 1.075 118 A CA -0.625 51.215 52.037 -0.329 0.000 0.777 118 A CB 0.100 18.582 19.000 -0.863 0.000 1.013 118 A HN 0.707 nan 8.150 nan 0.000 0.493 119 K N 1.180 121.542 120.400 -0.062 0.000 2.118 119 K HA 0.444 4.755 4.320 -0.015 0.000 0.264 119 K C -0.439 176.330 176.600 0.283 0.000 1.000 119 K CA -0.358 55.995 56.287 0.108 0.000 0.929 119 K CB 0.514 33.052 32.500 0.064 0.000 1.021 119 K HN 0.396 nan 8.250 nan 0.000 0.463 120 T N 2.426 117.161 114.554 0.301 0.000 2.867 120 T HA 0.071 4.412 4.350 -0.015 0.000 0.297 120 T C -0.580 174.284 174.700 0.274 0.000 0.989 120 T CA 0.181 62.480 62.100 0.331 0.000 1.159 120 T CB 0.208 69.197 68.868 0.202 0.000 0.928 120 T HN 0.600 nan 8.240 nan 0.000 0.538 121 T N 6.681 121.441 114.554 0.344 0.000 2.928 121 T HA 0.435 4.776 4.350 -0.015 0.000 0.296 121 T C -2.603 172.240 174.700 0.238 0.000 1.000 121 T CA -1.186 61.059 62.100 0.242 0.000 0.989 121 T CB 2.020 71.007 68.868 0.198 0.000 1.005 121 T HN 0.312 nan 8.240 nan 0.000 0.442 122 P HA 0.290 nan 4.420 nan 0.000 0.274 122 P C -2.730 174.562 177.300 -0.014 0.000 1.231 122 P CA -1.593 61.563 63.100 0.092 0.000 0.790 122 P CB -0.208 31.548 31.700 0.093 0.000 0.951 123 P HA 0.116 nan 4.420 nan 0.000 0.275 123 P C -0.349 176.882 177.300 -0.114 0.000 1.228 123 P CA -0.046 63.010 63.100 -0.073 0.000 0.786 123 P CB 0.521 32.097 31.700 -0.207 0.000 0.927 124 S N 0.713 116.320 115.700 -0.155 0.000 2.537 124 S HA 0.334 4.795 4.470 -0.015 0.000 0.275 124 S C -0.003 174.261 174.600 -0.560 0.000 1.272 124 S CA -0.514 57.467 58.200 -0.365 0.000 1.050 124 S CB 0.444 63.390 63.200 -0.424 0.000 0.961 124 S HN 0.200 nan 8.310 nan 0.000 0.496 125 V N 4.730 124.314 119.914 -0.549 0.000 2.409 125 V HA 0.402 4.513 4.120 -0.015 0.000 0.291 125 V C -1.387 174.473 176.094 -0.391 0.000 1.020 125 V CA -0.680 61.381 62.300 -0.398 0.000 0.848 125 V CB 0.638 32.326 31.823 -0.224 0.000 0.990 125 V HN 0.758 nan 8.190 nan 0.000 0.430 126 Y N 6.147 126.458 120.300 0.018 0.000 2.352 126 Y HA 0.574 5.130 4.550 0.010 0.000 0.339 126 Y C -2.224 173.702 175.900 0.043 0.000 0.992 126 Y CA -3.370 54.749 58.100 0.032 0.000 1.100 126 Y CB 1.813 40.296 38.460 0.038 0.000 1.192 126 Y HN 0.426 nan 8.280 nan 0.000 0.458 127 P HA 0.280 nan 4.420 nan 0.000 0.279 127 P C -0.970 176.424 177.300 0.156 0.000 1.239 127 P CA -0.260 62.940 63.100 0.166 0.000 0.789 127 P CB 1.284 33.075 31.700 0.152 0.000 0.933 128 L N 2.320 123.628 121.223 0.141 0.000 2.295 128 L HA 0.653 4.984 4.340 -0.015 0.000 0.281 128 L C 0.397 177.286 176.870 0.031 0.000 1.018 128 L CA -0.673 54.222 54.840 0.092 0.000 0.841 128 L CB 1.226 43.342 42.059 0.095 0.000 1.218 128 L HN 0.355 nan 8.230 nan 0.000 0.424 129 A N 4.618 127.463 122.820 0.041 0.000 2.340 129 A HA 0.900 5.211 4.320 -0.015 0.000 0.331 129 A C -2.484 175.124 177.584 0.039 0.000 1.140 129 A CA -1.694 50.351 52.037 0.013 0.000 0.801 129 A CB 0.746 19.850 19.000 0.173 0.000 1.234 129 A HN 0.404 nan 8.150 nan 0.000 0.469 130 P HA 0.174 nan 4.420 nan 0.000 0.267 130 P C 0.637 177.983 177.300 0.076 0.000 1.195 130 P CA 0.467 63.597 63.100 0.050 0.000 0.773 130 P CB 0.421 32.168 31.700 0.078 0.000 0.837 131 G N 1.032 109.863 108.800 0.052 0.000 2.636 131 G HA2 0.122 4.073 3.960 -0.015 0.000 0.246 131 G HA3 0.122 4.073 3.960 -0.015 0.000 0.246 131 G C -0.231 174.703 174.900 0.057 0.000 1.216 131 G CA -0.498 44.631 45.100 0.049 0.000 0.854 131 G HN 0.474 nan 8.290 nan 0.000 0.572 132 S N 0.614 116.343 115.700 0.049 0.000 2.945 132 S HA 0.340 4.801 4.470 -0.015 0.000 0.344 132 S C 0.812 175.434 174.600 0.036 0.000 1.066 132 S CA 0.857 59.082 58.200 0.042 0.000 1.721 132 S CB -1.046 62.172 63.200 0.031 0.000 1.330 132 S HN 2.137 nan 8.310 nan 0.000 0.623 133 A N 1.793 124.638 122.820 0.042 0.000 2.425 133 A HA 0.373 4.684 4.320 -0.015 0.000 0.682 133 A C 0.501 178.105 177.584 0.033 0.000 0.148 133 A CA -0.152 51.907 52.037 0.036 0.000 0.059 133 A CB -1.491 17.524 19.000 0.026 0.000 3.953 133 A HN 2.439 nan 8.150 nan 0.000 0.545 134 A N 1.950 124.791 122.820 0.035 0.000 1.833 134 A HA 0.444 4.755 4.320 -0.015 0.000 0.234 134 A C -0.535 177.070 177.584 0.035 0.000 2.871 134 A CA 0.479 52.542 52.037 0.043 0.000 2.163 134 A CB -1.348 17.678 19.000 0.043 0.000 0.244 134 A HN 1.935 nan 8.150 nan 0.000 0.969 135 Q N 0.223 120.041 119.800 0.030 0.000 2.222 135 Q HA 0.735 5.066 4.340 -0.015 0.000 0.252 135 Q C 0.447 176.462 176.000 0.024 0.000 0.926 135 Q CA 0.839 56.655 55.803 0.022 0.000 0.899 135 Q CB 1.504 30.251 28.738 0.015 0.000 1.250 135 Q HN 1.596 nan 8.270 nan 0.000 0.441 136 T N 1.001 115.567 114.554 0.020 0.000 0.557 136 T HA -0.183 4.158 4.350 -0.015 0.000 0.772 136 T C 0.448 175.165 174.700 0.028 0.000 0.992 136 T CA 0.756 62.869 62.100 0.020 0.000 4.067 136 T CB -0.416 68.461 68.868 0.015 0.000 2.297 136 T HN 0.904 nan 8.240 nan 0.000 0.397 137 N N 3.091 121.806 118.700 0.025 0.000 2.058 137 N HA -0.123 4.608 4.740 -0.015 0.000 0.191 137 N C 2.019 177.548 175.510 0.032 0.000 1.037 137 N CA 1.425 54.493 53.050 0.029 0.000 0.848 137 N CB -0.324 38.175 38.487 0.022 0.000 1.021 137 N HN 0.653 nan 8.380 nan 0.000 0.422 138 S N 0.512 116.227 115.700 0.024 0.000 2.343 138 S HA 0.022 4.483 4.470 -0.015 0.000 0.212 138 S C 0.826 175.441 174.600 0.025 0.000 1.033 138 S CA 0.761 58.974 58.200 0.022 0.000 1.004 138 S CB 0.059 63.268 63.200 0.014 0.000 0.977 138 S HN 0.063 nan 8.310 nan 0.000 0.427 139 M N 1.714 121.324 119.600 0.016 0.000 2.367 139 M HA 0.516 4.987 4.480 -0.015 0.000 0.339 139 M C -0.577 175.728 176.300 0.008 0.000 1.177 139 M CA -0.462 54.842 55.300 0.007 0.000 1.068 139 M CB 1.112 33.708 32.600 -0.007 0.000 1.602 139 M HN 0.170 nan 8.290 nan 0.000 0.457 140 V N 2.132 122.044 119.914 -0.004 0.000 2.540 140 V HA 0.650 4.760 4.120 -0.015 0.000 0.302 140 V C -0.562 175.464 176.094 -0.114 0.000 1.035 140 V CA -0.328 61.959 62.300 -0.022 0.000 0.873 140 V CB 2.119 33.975 31.823 0.056 0.000 0.992 140 V HN 0.993 nan 8.190 nan 0.000 0.428 141 T N 7.357 121.836 114.554 -0.125 0.000 2.824 141 T HA 0.714 5.055 4.350 -0.015 0.000 0.280 141 T C -0.780 173.772 174.700 -0.246 0.000 0.995 141 T CA -0.447 61.546 62.100 -0.178 0.000 1.009 141 T CB 0.834 69.641 68.868 -0.101 0.000 0.955 141 T HN 0.588 nan 8.240 nan 0.000 0.452 142 L N 3.028 124.041 121.223 -0.349 0.000 2.301 142 L HA 0.913 5.244 4.340 -0.015 0.000 0.264 142 L C 0.688 177.432 176.870 -0.209 0.000 1.016 142 L CA -1.313 53.309 54.840 -0.364 0.000 0.821 142 L CB 2.265 43.977 42.059 -0.580 0.000 1.346 142 L HN 0.889 nan 8.230 nan 0.000 0.429 143 G N -0.736 108.079 108.800 0.025 0.000 2.694 143 G HA2 0.563 4.514 3.960 -0.015 0.000 0.290 143 G HA3 0.563 4.514 3.960 -0.015 0.000 0.290 143 G C -2.155 173.009 174.900 0.440 0.000 1.386 143 G CA -0.395 44.856 45.100 0.253 0.000 0.872 143 G HN 0.626 nan 8.290 nan 0.000 0.475 144 c N 1.083 119.932 118.600 0.414 0.000 2.431 144 c HA 0.734 5.295 4.570 -0.015 0.000 0.321 144 c C -0.900 173.290 174.090 0.166 0.000 1.202 144 c CA -0.770 55.677 56.329 0.197 0.000 1.398 144 c CB 0.279 42.768 42.510 -0.036 0.000 2.047 144 c HN 0.810 nan 8.230 nan 0.000 0.465 145 L N 7.115 128.430 121.223 0.153 0.000 2.287 145 L HA 0.746 5.077 4.340 -0.015 0.000 0.287 145 L C -0.755 176.169 176.870 0.091 0.000 1.022 145 L CA 0.084 55.024 54.840 0.166 0.000 0.814 145 L CB 1.579 43.781 42.059 0.239 0.000 1.217 145 L HN 0.504 nan 8.230 nan 0.000 0.420 146 V N 5.708 125.675 119.914 0.087 0.000 2.275 146 V HA 0.457 4.568 4.120 -0.015 0.000 0.272 146 V C -0.052 176.136 176.094 0.156 0.000 1.028 146 V CA -0.607 61.716 62.300 0.039 0.000 0.810 146 V CB 0.782 32.611 31.823 0.010 0.000 1.043 146 V HN 0.782 nan 8.190 nan 0.000 0.453 147 K N 2.955 123.405 120.400 0.083 0.000 2.259 147 K HA 0.671 4.982 4.320 -0.015 0.000 0.252 147 K C 0.673 177.353 176.600 0.134 0.000 0.936 147 K CA 0.180 56.552 56.287 0.143 0.000 0.810 147 K CB 1.712 34.327 32.500 0.193 0.000 1.143 147 K HN 0.838 nan 8.250 nan 0.000 0.427 148 G N 2.905 111.765 108.800 0.101 0.000 2.204 148 G HA2 -0.259 3.692 3.960 -0.015 0.000 0.244 148 G HA3 -0.259 3.692 3.960 -0.015 0.000 0.244 148 G C -0.740 174.222 174.900 0.103 0.000 1.062 148 G CA 0.737 45.874 45.100 0.063 0.000 0.798 148 G HN 0.637 nan 8.290 nan 0.000 0.496 149 Y N -2.116 118.215 120.300 0.051 0.000 2.602 149 Y HA 0.900 5.447 4.550 -0.005 0.000 0.330 149 Y C -0.406 175.665 175.900 0.286 0.000 1.114 149 Y CA -2.844 55.256 58.100 0.000 0.000 1.182 149 Y CB 1.475 39.724 38.460 -0.352 0.000 1.305 149 Y HN 0.462 nan 8.280 nan 0.000 0.502 150 F N 2.331 122.460 119.950 0.298 0.000 2.669 150 F HA 0.541 5.056 4.527 -0.020 0.000 0.315 150 F C -3.038 173.044 175.800 0.470 0.000 1.109 150 F CA -2.053 56.165 58.000 0.363 0.000 1.028 150 F CB 2.187 41.293 39.000 0.177 0.000 1.287 150 F HN 0.457 nan 8.300 nan 0.000 0.452 151 P HA 0.238 nan 4.420 nan 0.000 0.301 151 P C -0.864 176.410 177.300 -0.043 0.000 1.309 151 P CA -0.272 62.360 63.100 -0.780 0.000 0.782 151 P CB 1.128 32.320 31.700 -0.846 0.000 1.282 152 E N 0.261 120.301 120.200 -0.266 0.000 2.422 152 E HA 0.154 4.495 4.350 -0.015 0.000 0.260 152 E C -1.677 174.869 176.600 -0.089 0.000 1.108 152 E CA -0.664 55.630 56.400 -0.175 0.000 0.943 152 E CB -0.448 29.034 29.700 -0.362 0.000 0.961 152 E HN 0.438 nan 8.360 nan 0.000 0.443 153 P HA 0.295 nan 4.420 nan 0.000 0.287 153 P C -0.696 176.580 177.300 -0.041 0.000 1.292 153 P CA -0.562 62.509 63.100 -0.048 0.000 0.879 153 P CB 1.219 32.882 31.700 -0.061 0.000 1.214 154 V N -3.048 116.778 119.914 -0.147 0.000 3.103 154 V HA 0.905 5.016 4.120 -0.015 0.000 0.318 154 V C -0.152 175.855 176.094 -0.145 0.000 1.114 154 V CA -0.752 61.417 62.300 -0.217 0.000 1.020 154 V CB 1.098 32.608 31.823 -0.522 0.000 1.085 154 V HN 0.803 nan 8.190 nan 0.000 0.446 155 T N -1.026 113.445 114.554 -0.138 0.000 2.876 155 T HA 0.816 5.157 4.350 -0.015 0.000 0.289 155 T C -0.849 173.769 174.700 -0.137 0.000 1.014 155 T CA -0.685 61.350 62.100 -0.108 0.000 0.986 155 T CB 1.544 70.361 68.868 -0.085 0.000 1.021 155 T HN 0.889 nan 8.240 nan 0.000 0.458 156 V N 2.940 122.779 119.914 -0.125 0.000 2.531 156 V HA 0.771 4.881 4.120 -0.015 0.000 0.301 156 V C 0.371 176.358 176.094 -0.179 0.000 1.034 156 V CA -0.657 61.528 62.300 -0.193 0.000 0.865 156 V CB 1.648 33.361 31.823 -0.183 0.000 0.995 156 V HN 1.323 nan 8.190 nan 0.000 0.424 157 T N 0.099 114.503 114.554 -0.250 0.000 2.907 157 T HA 0.763 5.104 4.350 -0.015 0.000 0.290 157 T C -1.397 173.120 174.700 -0.305 0.000 1.066 157 T CA -0.750 61.259 62.100 -0.151 0.000 1.012 157 T CB 1.977 70.811 68.868 -0.057 0.000 1.184 157 T HN 0.435 nan 8.240 nan 0.000 0.522 158 W N 0.330 121.613 121.300 -0.028 0.000 2.656 158 W HA 0.567 5.231 4.660 0.008 0.000 0.327 158 W C 0.249 176.761 176.519 -0.013 0.000 1.041 158 W CA -0.492 56.840 57.345 -0.022 0.000 1.229 158 W CB 0.674 30.116 29.460 -0.031 0.000 1.397 158 W HN 0.962 nan 8.180 nan 0.000 0.479 159 N N 2.682 121.511 118.700 0.214 0.000 2.688 159 N HA -0.265 4.466 4.740 -0.015 0.000 0.258 159 N C 0.215 175.771 175.510 0.077 0.000 1.016 159 N CA 0.804 53.932 53.050 0.130 0.000 0.747 159 N CB -0.715 37.855 38.487 0.138 0.000 0.895 159 N HN 0.588 nan 8.380 nan 0.000 0.543 160 S N -2.395 113.328 115.700 0.039 0.000 3.350 160 S HA -0.251 4.210 4.470 -0.015 0.000 0.341 160 S C 1.418 176.031 174.600 0.021 0.000 1.176 160 S CA 1.670 59.877 58.200 0.012 0.000 0.972 160 S CB -1.482 61.723 63.200 0.008 0.000 0.953 160 S HN 1.238 nan 8.310 nan 0.000 0.565 161 G N -0.614 108.214 108.800 0.047 0.000 2.255 161 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.196 161 G HA3 -0.237 3.714 3.960 -0.015 0.000 0.196 161 G C 0.805 175.736 174.900 0.052 0.000 0.998 161 G CA 0.657 45.784 45.100 0.045 0.000 0.656 161 G HN 1.512 nan 8.290 nan 0.000 0.490 162 S N -0.312 115.423 115.700 0.057 0.000 2.470 162 S HA 0.381 4.842 4.470 -0.015 0.000 0.225 162 S C 1.079 175.709 174.600 0.049 0.000 1.006 162 S CA 0.181 58.409 58.200 0.046 0.000 0.934 162 S CB 0.030 63.255 63.200 0.041 0.000 0.778 162 S HN 0.461 nan 8.310 nan 0.000 0.517 163 L N 3.077 124.348 121.223 0.080 0.000 2.295 163 L HA 0.346 4.677 4.340 -0.015 0.000 0.288 163 L C 0.849 177.752 176.870 0.055 0.000 1.079 163 L CA -0.329 54.542 54.840 0.052 0.000 0.830 163 L CB 1.152 43.245 42.059 0.057 0.000 1.200 163 L HN 0.415 nan 8.230 nan 0.000 0.438 164 S N -0.906 114.799 115.700 0.007 0.000 2.619 164 S HA 0.086 4.547 4.470 -0.015 0.000 0.238 164 S C 0.686 175.250 174.600 -0.059 0.000 1.068 164 S CA -0.203 57.994 58.200 -0.005 0.000 0.926 164 S CB 0.416 63.616 63.200 -0.001 0.000 0.864 164 S HN 0.548 nan 8.310 nan 0.000 0.493 165 S N 0.651 116.309 115.700 -0.071 0.000 2.616 165 S HA 0.652 5.113 4.470 -0.015 0.000 0.277 165 S C 1.116 175.629 174.600 -0.146 0.000 1.234 165 S CA 0.114 58.255 58.200 -0.099 0.000 1.028 165 S CB 0.793 63.952 63.200 -0.069 0.000 0.988 165 S HN 1.537 nan 8.310 nan 0.000 0.522 166 G N 0.051 108.738 108.800 -0.189 0.000 2.143 166 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.249 166 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.249 166 G C -0.103 174.590 174.900 -0.345 0.000 0.981 166 G CA 0.067 45.029 45.100 -0.229 0.000 0.665 166 G HN 1.139 nan 8.290 nan 0.000 0.528 167 V N 2.131 121.813 119.914 -0.387 0.000 2.472 167 V HA 0.616 4.727 4.120 -0.015 0.000 0.290 167 V C -0.058 175.708 176.094 -0.547 0.000 1.037 167 V CA -0.843 61.246 62.300 -0.352 0.000 0.908 167 V CB 1.632 33.385 31.823 -0.116 0.000 0.985 167 V HN 0.356 nan 8.190 nan 0.000 0.454 168 H N 2.177 121.183 119.070 -0.107 0.000 2.906 168 H HA 0.393 4.940 4.556 -0.016 0.000 0.324 168 H C -0.670 174.462 175.328 -0.326 0.000 0.973 168 H CA -0.414 55.453 56.048 -0.302 0.000 1.321 168 H CB 1.998 31.490 29.762 -0.450 0.000 1.535 168 H HN 0.517 nan 8.280 nan 0.000 0.518 169 T N 4.904 119.336 114.554 -0.203 0.000 2.772 169 T HA 0.305 4.646 4.350 -0.015 0.000 0.288 169 T C 0.198 174.786 174.700 -0.188 0.000 0.994 169 T CA -0.501 61.567 62.100 -0.053 0.000 0.951 169 T CB 0.131 69.019 68.868 0.034 0.000 0.933 169 T HN 0.182 nan 8.240 nan 0.000 0.447 170 F N 3.544 123.568 119.950 0.124 0.000 2.371 170 F HA 0.407 4.923 4.527 -0.018 0.000 0.329 170 F C -1.645 174.209 175.800 0.090 0.000 1.107 170 F CA -2.392 55.668 58.000 0.099 0.000 1.137 170 F CB 0.060 39.114 39.000 0.090 0.000 1.214 170 F HN 0.329 nan 8.300 nan 0.000 0.536 171 P HA 0.105 nan 4.420 nan 0.000 0.267 171 P C -0.881 176.537 177.300 0.196 0.000 1.200 171 P CA -0.181 63.021 63.100 0.170 0.000 0.772 171 P CB 0.432 32.219 31.700 0.145 0.000 0.855 172 A N 2.611 125.536 122.820 0.175 0.000 2.445 172 A HA 0.425 4.736 4.320 -0.015 0.000 0.242 172 A C 0.117 177.846 177.584 0.241 0.000 1.075 172 A CA -0.132 52.033 52.037 0.214 0.000 0.777 172 A CB -0.180 18.916 19.000 0.161 0.000 1.013 172 A HN 0.454 nan 8.150 nan 0.000 0.493 173 V N 1.203 121.251 119.914 0.225 0.000 2.555 173 V HA 0.642 4.753 4.120 -0.015 0.000 0.302 173 V C -0.169 175.986 176.094 0.102 0.000 1.038 173 V CA -0.973 61.428 62.300 0.169 0.000 0.887 173 V CB 1.452 33.330 31.823 0.090 0.000 0.991 173 V HN 0.835 nan 8.190 nan 0.000 0.434 174 L N 3.342 124.560 121.223 -0.009 0.000 2.276 174 L HA 0.454 4.785 4.340 -0.015 0.000 0.286 174 L C 0.567 177.329 176.870 -0.181 0.000 1.061 174 L CA 0.119 54.776 54.840 -0.306 0.000 0.807 174 L CB 1.619 43.468 42.059 -0.349 0.000 1.177 174 L HN 0.957 nan 8.230 nan 0.000 0.429 175 Q N 1.553 121.236 119.800 -0.194 0.000 2.497 175 Q HA 0.185 4.516 4.340 -0.015 0.000 0.180 175 Q C 0.036 175.951 176.000 -0.142 0.000 0.778 175 Q CA 0.019 55.746 55.803 -0.125 0.000 0.803 175 Q CB 0.859 29.552 28.738 -0.076 0.000 1.129 175 Q HN 0.579 nan 8.270 nan 0.000 0.597 176 S N 1.988 117.603 115.700 -0.142 0.000 2.497 176 S HA 0.126 4.587 4.470 -0.015 0.000 0.193 176 S C -1.185 173.297 174.600 -0.197 0.000 1.360 176 S CA -0.075 58.042 58.200 -0.138 0.000 1.204 176 S CB -0.037 63.105 63.200 -0.095 0.000 1.171 176 S HN 0.284 nan 8.310 nan 0.000 0.502 177 D N 1.189 121.426 120.400 -0.271 0.000 2.945 177 D HA -0.159 4.472 4.640 -0.015 0.000 0.225 177 D C -0.485 175.576 176.300 -0.399 0.000 1.158 177 D CA 0.934 54.675 54.000 -0.431 0.000 0.805 177 D CB -1.181 39.331 40.800 -0.480 0.000 1.098 177 D HN 0.423 nan 8.370 nan 0.000 0.426 178 L N -0.316 120.736 121.223 -0.285 0.000 2.422 178 L HA 0.440 4.771 4.340 -0.015 0.000 0.264 178 L C -0.221 176.470 176.870 -0.299 0.000 0.984 178 L CA -1.078 53.651 54.840 -0.184 0.000 0.819 178 L CB 1.522 43.525 42.059 -0.094 0.000 1.330 178 L HN -0.211 nan 8.230 nan 0.000 0.410 179 Y N 0.376 120.483 120.300 -0.322 0.000 2.320 179 Y HA 0.508 5.047 4.550 -0.019 0.000 0.324 179 Y C 0.467 176.103 175.900 -0.441 0.000 1.190 179 Y CA -0.194 57.602 58.100 -0.507 0.000 1.215 179 Y CB 1.873 39.763 38.460 -0.950 0.000 1.221 179 Y HN 0.389 nan 8.280 nan 0.000 0.486 180 T N 5.215 119.777 114.554 0.014 0.000 2.876 180 T HA 0.676 5.017 4.350 -0.015 0.000 0.289 180 T C -1.167 173.650 174.700 0.196 0.000 1.014 180 T CA -0.794 61.373 62.100 0.112 0.000 0.986 180 T CB 1.054 69.974 68.868 0.086 0.000 1.021 180 T HN 0.613 nan 8.240 nan 0.000 0.458 181 L N 0.782 122.156 121.223 0.251 0.000 2.479 181 L HA 0.959 5.290 4.340 -0.015 0.000 0.255 181 L C -1.168 175.830 176.870 0.213 0.000 1.026 181 L CA -0.829 54.154 54.840 0.239 0.000 0.842 181 L CB 2.221 44.443 42.059 0.271 0.000 1.444 181 L HN 0.787 nan 8.230 nan 0.000 0.409 182 S N 0.640 116.490 115.700 0.251 0.000 2.661 182 S HA 0.800 5.261 4.470 -0.015 0.000 0.285 182 S C -0.816 174.025 174.600 0.401 0.000 1.138 182 S CA -0.652 57.705 58.200 0.263 0.000 0.855 182 S CB 1.776 65.090 63.200 0.189 0.000 1.136 182 S HN 0.865 nan 8.310 nan 0.000 0.484 183 S N 0.608 116.547 115.700 0.399 0.000 2.548 183 S HA 0.737 5.198 4.470 -0.015 0.000 0.276 183 S C -0.868 174.047 174.600 0.525 0.000 1.129 183 S CA -0.470 58.017 58.200 0.477 0.000 0.931 183 S CB 1.248 64.714 63.200 0.444 0.000 1.068 183 S HN 1.327 nan 8.310 nan 0.000 0.480 184 S N 2.809 118.747 115.700 0.397 0.000 2.537 184 S HA 0.864 5.325 4.470 -0.015 0.000 0.301 184 S C -0.721 173.756 174.600 -0.206 0.000 1.092 184 S CA -0.689 57.603 58.200 0.153 0.000 1.048 184 S CB 1.602 64.926 63.200 0.207 0.000 1.053 184 S HN 0.872 nan 8.310 nan 0.000 0.501 185 V N 1.468 121.022 119.914 -0.599 0.000 2.876 185 V HA 0.751 4.862 4.120 -0.015 0.000 0.312 185 V C -0.997 174.809 176.094 -0.480 0.000 1.085 185 V CA -0.227 61.612 62.300 -0.768 0.000 0.945 185 V CB 2.480 33.402 31.823 -1.501 0.000 1.017 185 V HN 1.132 nan 8.190 nan 0.000 0.428 186 T N 5.381 119.737 114.554 -0.330 0.000 2.809 186 T HA 0.679 5.020 4.350 -0.015 0.000 0.284 186 T C -0.723 173.875 174.700 -0.170 0.000 0.992 186 T CA -0.316 61.662 62.100 -0.202 0.000 0.957 186 T CB 1.178 69.981 68.868 -0.109 0.000 0.942 186 T HN 1.018 nan 8.240 nan 0.000 0.439 187 V N 1.768 121.600 119.914 -0.136 0.000 3.078 187 V HA 0.787 4.898 4.120 -0.015 0.000 0.311 187 V C -3.114 172.970 176.094 -0.016 0.000 1.138 187 V CA -3.456 58.799 62.300 -0.075 0.000 1.007 187 V CB 1.725 33.509 31.823 -0.064 0.000 1.045 187 V HN 0.429 nan 8.190 nan 0.000 0.432 188 P HA 0.217 nan 4.420 nan 0.000 0.265 188 P C 0.049 177.391 177.300 0.070 0.000 1.193 188 P CA 0.496 63.614 63.100 0.030 0.000 0.765 188 P CB 0.387 32.102 31.700 0.026 0.000 0.823 189 S N 2.165 117.910 115.700 0.076 0.000 2.587 189 S HA 0.183 4.644 4.470 -0.015 0.000 0.260 189 S C 1.148 175.795 174.600 0.079 0.000 1.353 189 S CA 0.572 58.839 58.200 0.111 0.000 0.995 189 S CB -0.074 63.182 63.200 0.093 0.000 0.912 189 S HN 0.813 nan 8.310 nan 0.000 0.568 190 S N -1.318 114.421 115.700 0.065 0.000 1.961 190 S HA -0.255 4.206 4.470 -0.015 0.000 0.239 190 S C 1.076 175.699 174.600 0.038 0.000 1.051 190 S CA 1.663 59.881 58.200 0.031 0.000 1.476 190 S CB -2.315 60.900 63.200 0.025 0.000 1.861 190 S HN 0.685 nan 8.310 nan 0.000 0.559 191 T N -0.733 113.868 114.554 0.079 0.000 3.039 191 T HA 0.352 4.693 4.350 -0.015 0.000 0.250 191 T C -0.277 174.524 174.700 0.169 0.000 1.052 191 T CA 0.967 63.125 62.100 0.097 0.000 1.125 191 T CB -0.014 68.908 68.868 0.091 0.000 0.908 191 T HN 0.616 nan 8.240 nan 0.000 0.473 192 W N 2.888 124.186 121.300 -0.002 0.000 2.715 192 W HA 0.476 5.126 4.660 -0.017 0.000 0.331 192 W C -2.919 173.603 176.519 0.006 0.000 1.031 192 W CA -2.327 55.020 57.345 0.004 0.000 1.237 192 W CB 1.312 30.771 29.460 -0.001 0.000 1.378 192 W HN -0.036 nan 8.180 nan 0.000 0.454 193 P HA 0.131 nan 4.420 nan 0.000 0.307 193 P C 0.875 178.062 177.300 -0.188 0.000 1.306 193 P CA 0.043 62.831 63.100 -0.521 0.000 0.742 193 P CB 0.857 32.163 31.700 -0.657 0.000 1.349 194 S N -0.952 114.671 115.700 -0.128 0.000 2.380 194 S HA -0.168 4.293 4.470 -0.015 0.000 0.217 194 S C 0.499 175.042 174.600 -0.094 0.000 1.036 194 S CA 0.971 59.092 58.200 -0.131 0.000 1.050 194 S CB -1.228 61.933 63.200 -0.066 0.000 1.016 194 S HN 0.486 nan 8.310 nan 0.000 0.419 195 E N 1.989 122.185 120.200 -0.006 0.000 3.142 195 E HA -0.073 4.268 4.350 -0.015 0.000 0.276 195 E C 0.144 176.819 176.600 0.125 0.000 0.887 195 E CA 0.824 57.258 56.400 0.056 0.000 0.975 195 E CB 0.162 29.910 29.700 0.079 0.000 0.937 195 E HN 0.662 nan 8.360 nan 0.000 0.516 196 T N -0.403 114.228 114.554 0.128 0.000 2.910 196 T HA 0.456 4.797 4.350 -0.015 0.000 0.293 196 T C -0.140 174.714 174.700 0.256 0.000 1.015 196 T CA -1.052 61.165 62.100 0.196 0.000 1.094 196 T CB 1.091 70.039 68.868 0.133 0.000 0.968 196 T HN 0.118 nan 8.240 nan 0.000 0.521 197 V N 2.985 123.109 119.914 0.350 0.000 2.487 197 V HA 0.599 4.710 4.120 -0.015 0.000 0.298 197 V C -0.034 176.241 176.094 0.303 0.000 1.028 197 V CA -0.748 61.732 62.300 0.300 0.000 0.860 197 V CB 2.007 33.951 31.823 0.201 0.000 0.991 197 V HN 1.174 nan 8.190 nan 0.000 0.427 198 T N 3.224 117.949 114.554 0.285 0.000 2.879 198 T HA 0.370 4.711 4.350 -0.015 0.000 0.290 198 T C -0.250 174.455 174.700 0.008 0.000 0.993 198 T CA -0.452 61.737 62.100 0.149 0.000 0.975 198 T CB 1.185 70.098 68.868 0.076 0.000 0.981 198 T HN 0.974 nan 8.240 nan 0.000 0.439 199 c N 2.965 121.370 118.600 -0.325 0.000 2.388 199 c HA 0.688 5.249 4.570 -0.015 0.000 0.362 199 c C 0.086 173.905 174.090 -0.452 0.000 1.266 199 c CA -1.215 54.581 56.329 -0.889 0.000 2.028 199 c CB -1.178 40.455 42.510 -1.462 0.000 2.440 199 c HN 0.882 nan 8.230 nan 0.000 0.547 200 N N 1.936 120.393 118.700 -0.405 0.000 2.469 200 N HA 0.552 5.283 4.740 -0.015 0.000 0.253 200 N C -0.991 174.367 175.510 -0.254 0.000 0.970 200 N CA -0.454 52.451 53.050 -0.243 0.000 0.940 200 N CB 1.619 40.012 38.487 -0.156 0.000 1.128 200 N HN 0.635 nan 8.380 nan 0.000 0.503 201 V N 1.277 121.060 119.914 -0.217 0.000 2.398 201 V HA 0.796 4.907 4.120 -0.015 0.000 0.286 201 V C -0.071 175.932 176.094 -0.153 0.000 1.026 201 V CA -0.755 61.420 62.300 -0.207 0.000 0.868 201 V CB 1.210 32.898 31.823 -0.224 0.000 0.982 201 V HN 0.768 nan 8.190 nan 0.000 0.443 202 A N 3.116 125.853 122.820 -0.138 0.000 2.365 202 A HA 0.786 5.097 4.320 -0.015 0.000 0.318 202 A C -1.055 176.488 177.584 -0.069 0.000 1.091 202 A CA -0.492 51.489 52.037 -0.093 0.000 0.763 202 A CB 1.098 20.050 19.000 -0.081 0.000 1.248 202 A HN 0.954 nan 8.150 nan 0.000 0.442 203 H N 3.066 122.036 119.070 -0.167 0.000 2.854 203 H HA 0.441 4.973 4.556 -0.041 0.000 0.275 203 H C -2.467 172.795 175.328 -0.109 0.000 1.198 203 H CA -2.092 53.850 56.048 -0.177 0.000 1.489 203 H CB 1.433 31.091 29.762 -0.174 0.000 1.519 203 H HN 0.303 nan 8.280 nan 0.000 0.503 204 P HA -0.158 nan 4.420 nan 0.000 0.216 204 P C 1.317 178.432 177.300 -0.309 0.000 1.150 204 P CA 1.917 64.885 63.100 -0.220 0.000 0.837 204 P CB 0.221 31.822 31.700 -0.165 0.000 0.786 205 A N -0.015 122.476 122.820 -0.548 0.000 1.978 205 A HA -0.168 4.143 4.320 -0.015 0.000 0.220 205 A C 2.095 179.516 177.584 -0.271 0.000 1.170 205 A CA 2.242 54.033 52.037 -0.410 0.000 0.636 205 A CB -1.321 17.430 19.000 -0.416 0.000 0.810 205 A HN 0.371 nan 8.150 nan 0.000 0.448 206 S N -2.057 113.470 115.700 -0.288 0.000 2.568 206 S HA 0.286 4.747 4.470 -0.015 0.000 0.232 206 S C 0.501 175.093 174.600 -0.013 0.000 0.975 206 S CA 0.685 58.877 58.200 -0.013 0.000 0.949 206 S CB -0.350 62.984 63.200 0.222 0.000 0.829 206 S HN 0.771 nan 8.310 nan 0.000 0.479 207 S N 0.816 116.476 115.700 -0.067 0.000 3.521 207 S HA -0.137 4.324 4.470 -0.015 0.000 0.362 207 S C 0.096 174.686 174.600 -0.017 0.000 1.044 207 S CA 1.068 59.242 58.200 -0.043 0.000 1.091 207 S CB -2.326 60.856 63.200 -0.031 0.000 0.908 207 S HN 0.768 nan 8.310 nan 0.000 0.473 208 T N 1.406 115.960 114.554 0.001 0.000 2.856 208 T HA 0.624 4.965 4.350 -0.015 0.000 0.283 208 T C -0.194 174.499 174.700 -0.012 0.000 1.008 208 T CA -0.733 61.373 62.100 0.010 0.000 0.997 208 T CB 1.434 70.329 68.868 0.045 0.000 0.992 208 T HN 0.082 nan 8.240 nan 0.000 0.454 209 K N 1.556 121.938 120.400 -0.028 0.000 2.378 209 K HA 0.737 5.048 4.320 -0.015 0.000 0.252 209 K C -1.317 175.249 176.600 -0.057 0.000 0.931 209 K CA -0.621 55.636 56.287 -0.050 0.000 0.794 209 K CB 2.127 34.599 32.500 -0.048 0.000 1.181 209 K HN 0.320 nan 8.250 nan 0.000 0.425 210 V N 2.427 122.292 119.914 -0.082 0.000 2.531 210 V HA 0.406 4.517 4.120 -0.015 0.000 0.301 210 V C -1.086 174.949 176.094 -0.098 0.000 1.034 210 V CA -0.862 61.387 62.300 -0.085 0.000 0.865 210 V CB 1.927 33.686 31.823 -0.106 0.000 0.995 210 V HN 0.684 nan 8.190 nan 0.000 0.424 211 D N 3.907 124.264 120.400 -0.072 0.000 2.461 211 D HA 0.301 4.932 4.640 -0.015 0.000 0.240 211 D C -0.466 175.805 176.300 -0.050 0.000 1.094 211 D CA -0.574 53.382 54.000 -0.074 0.000 0.868 211 D CB 2.262 43.034 40.800 -0.047 0.000 1.062 211 D HN 0.318 nan 8.370 nan 0.000 0.530 212 K N 2.151 122.508 120.400 -0.071 0.000 2.292 212 K HA 0.148 4.458 4.320 -0.015 0.000 0.270 212 K C -0.271 176.342 176.600 0.023 0.000 1.062 212 K CA -0.671 55.600 56.287 -0.027 0.000 0.916 212 K CB 0.804 33.276 32.500 -0.047 0.000 1.166 212 K HN 0.060 nan 8.250 nan 0.000 0.458 213 K N 5.378 125.819 120.400 0.069 0.000 2.379 213 K HA 0.113 4.424 4.320 -0.015 0.000 0.284 213 K C -0.324 176.384 176.600 0.180 0.000 1.044 213 K CA -0.417 55.949 56.287 0.131 0.000 0.974 213 K CB 0.408 32.979 32.500 0.119 0.000 0.962 213 K HN 0.506 nan 8.250 nan 0.000 0.474 214 I N 6.701 127.423 120.570 0.253 0.000 2.322 214 I HA 0.070 4.231 4.170 -0.015 0.000 0.292 214 I C 0.177 176.581 176.117 0.479 0.000 1.060 214 I CA -0.393 61.080 61.300 0.290 0.000 1.309 214 I CB 0.192 38.291 38.000 0.165 0.000 1.415 214 I HN 0.345 nan 8.210 nan 0.000 0.492 215 V N 5.637 125.781 119.914 0.384 0.000 2.715 215 V HA 0.699 4.810 4.120 -0.015 0.000 0.310 215 V C -2.620 173.697 176.094 0.370 0.000 1.054 215 V CA -2.404 60.102 62.300 0.343 0.000 0.928 215 V CB 1.553 33.477 31.823 0.168 0.000 1.007 215 V HN 0.454 nan 8.190 nan 0.000 0.437 216 P HA 0.603 nan 4.420 nan 0.000 0.271 216 P C -0.016 177.378 177.300 0.156 0.000 1.216 216 P CA -0.014 63.220 63.100 0.223 0.000 0.776 216 P CB 0.919 32.584 31.700 -0.059 0.000 0.881 217 R N 0.299 120.900 120.500 0.167 0.000 1.684 217 R HA -0.021 4.310 4.340 -0.015 0.000 0.012 217 R C -0.567 175.797 176.300 0.107 0.000 0.954 217 R CA 0.321 56.486 56.100 0.109 0.000 1.998 217 R CB -1.721 28.630 30.300 0.086 0.000 0.295 217 R HN 0.428 nan 8.270 nan 0.000 0.718 218 D N 0.000 120.458 120.400 0.096 0.000 6.856 218 D HA 0.000 4.631 4.640 -0.015 0.000 0.175 218 D CA 0.000 54.040 54.000 0.066 0.000 0.868 218 D CB 0.000 40.835 40.800 0.058 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683