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 2hg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 1 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 2 V N 4.602 124.513 119.914 -0.005 0.000 2.798 2 V HA -0.216 3.904 4.120 0.000 0.000 0.295 2 V C 1.755 177.842 176.094 -0.011 0.000 1.066 2 V CA 1.111 63.411 62.300 0.001 0.000 1.244 2 V CB -0.270 31.554 31.823 0.001 0.000 0.829 2 V HN 0.704 nan 8.190 nan 0.000 0.464 3 Q N 3.301 123.099 119.800 -0.003 0.000 2.096 3 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 3 Q C 0.108 176.084 176.000 -0.040 0.000 0.982 3 Q CA 1.171 56.963 55.803 -0.019 0.000 0.850 3 Q CB 0.059 28.797 28.738 0.001 0.000 0.901 3 Q HN 0.553 nan 8.270 nan 0.000 0.422 4 L N 0.840 122.043 121.223 -0.033 0.000 2.381 4 L HA 0.318 4.658 4.340 0.000 0.000 0.274 4 L C -0.642 176.205 176.870 -0.038 0.000 0.988 4 L CA -0.092 54.712 54.840 -0.061 0.000 0.824 4 L CB 2.117 44.119 42.059 -0.096 0.000 1.263 4 L HN -0.048 nan 8.230 nan 0.000 0.410 5 Q N 3.379 123.151 119.800 -0.047 0.000 2.333 5 Q HA 0.609 4.949 4.340 0.000 0.000 0.265 5 Q C -1.148 174.837 176.000 -0.025 0.000 0.989 5 Q CA -0.551 55.235 55.803 -0.028 0.000 0.842 5 Q CB 2.312 31.034 28.738 -0.026 0.000 1.262 5 Q HN 0.536 nan 8.270 nan 0.000 0.451 6 Q N 2.234 122.031 119.800 -0.005 0.000 2.394 6 Q HA 0.502 4.842 4.340 0.000 0.000 0.273 6 Q C -2.464 173.543 176.000 0.012 0.000 1.089 6 Q CA -2.296 53.517 55.803 0.016 0.000 0.812 6 Q CB 1.602 30.363 28.738 0.039 0.000 1.353 6 Q HN 0.348 nan 8.270 nan 0.000 0.438 7 P HA -0.036 nan 4.420 nan 0.000 0.264 7 P C 0.638 177.928 177.300 -0.016 0.000 1.193 7 P CA 0.292 63.393 63.100 0.002 0.000 0.763 7 P CB 0.629 32.337 31.700 0.013 0.000 0.810 8 G N 2.412 111.187 108.800 -0.041 0.000 2.442 8 G HA2 0.065 4.025 3.960 0.000 0.000 0.219 8 G HA3 0.065 4.025 3.960 0.000 0.000 0.219 8 G C 0.401 175.249 174.900 -0.087 0.000 1.141 8 G CA 1.013 46.072 45.100 -0.068 0.000 0.763 8 G HN 0.801 nan 8.290 nan 0.000 0.554 9 A N -1.474 121.295 122.820 -0.085 0.000 2.612 9 A HA 0.719 5.039 4.320 0.000 0.000 0.293 9 A C -1.532 176.016 177.584 -0.059 0.000 1.075 9 A CA -0.667 51.315 52.037 -0.092 0.000 0.680 9 A CB 1.562 20.465 19.000 -0.163 0.000 1.279 9 A HN 0.027 nan 8.150 nan 0.000 0.411 10 E N 0.111 120.283 120.200 -0.046 0.000 2.321 10 E HA 0.479 4.829 4.350 0.000 0.000 0.278 10 E C -1.971 174.619 176.600 -0.018 0.000 0.902 10 E CA -0.565 55.820 56.400 -0.025 0.000 0.758 10 E CB 2.374 32.061 29.700 -0.022 0.000 1.213 10 E HN 0.530 nan 8.360 nan 0.000 0.426 11 L N 2.236 123.461 121.223 0.004 0.000 2.329 11 L HA 0.591 4.931 4.340 0.000 0.000 0.279 11 L C -1.292 175.602 176.870 0.041 0.000 1.014 11 L CA -0.684 54.176 54.840 0.034 0.000 0.814 11 L CB 1.759 43.863 42.059 0.076 0.000 1.257 11 L HN 0.331 nan 8.230 nan 0.000 0.424 12 V N 3.669 123.613 119.914 0.052 0.000 2.888 12 V HA 0.490 4.610 4.120 0.000 0.000 0.309 12 V C -0.535 175.593 176.094 0.056 0.000 1.114 12 V CA -1.119 61.203 62.300 0.037 0.000 0.940 12 V CB 2.004 33.833 31.823 0.009 0.000 1.021 12 V HN 0.643 nan 8.190 nan 0.000 0.426 13 K N 4.134 124.560 120.400 0.044 0.000 2.144 13 K HA 0.417 4.737 4.320 0.000 0.000 0.270 13 K C -2.527 174.092 176.600 0.031 0.000 1.005 13 K CA -1.642 54.672 56.287 0.046 0.000 0.932 13 K CB 0.977 33.497 32.500 0.034 0.000 1.021 13 K HN 0.434 nan 8.250 nan 0.000 0.462 14 P HA -0.149 nan 4.420 nan 0.000 0.262 14 P C 0.601 177.908 177.300 0.011 0.000 1.182 14 P CA 0.977 64.091 63.100 0.024 0.000 0.761 14 P CB 0.567 32.283 31.700 0.026 0.000 0.795 15 G N 1.734 110.536 108.800 0.005 0.000 2.284 15 G HA2 -0.249 3.711 3.960 0.000 0.000 0.247 15 G HA3 -0.249 3.711 3.960 0.000 0.000 0.247 15 G C 0.541 175.434 174.900 -0.011 0.000 1.012 15 G CA 0.342 45.440 45.100 -0.004 0.000 0.618 15 G HN 0.873 nan 8.290 nan 0.000 0.521 16 A N -0.342 122.473 122.820 -0.008 0.000 2.267 16 A HA 0.817 5.137 4.320 0.000 0.000 0.276 16 A C 0.737 178.304 177.584 -0.029 0.000 1.336 16 A CA 1.205 53.233 52.037 -0.015 0.000 0.815 16 A CB 0.389 19.385 19.000 -0.006 0.000 1.256 16 A HN 1.371 nan 8.150 nan 0.000 0.512 17 S N -2.703 112.975 115.700 -0.037 0.000 2.541 17 S HA 0.566 5.036 4.470 0.000 0.000 0.271 17 S C -1.298 173.265 174.600 -0.062 0.000 1.133 17 S CA -0.332 57.833 58.200 -0.058 0.000 0.876 17 S CB 1.614 64.775 63.200 -0.065 0.000 1.105 17 S HN 1.429 nan 8.310 nan 0.000 0.470 18 V N 2.132 121.994 119.914 -0.086 0.000 2.971 18 V HA 0.718 4.838 4.120 0.000 0.000 0.309 18 V C -1.560 174.464 176.094 -0.116 0.000 1.130 18 V CA -0.730 61.519 62.300 -0.085 0.000 0.964 18 V CB 2.043 33.818 31.823 -0.079 0.000 1.029 18 V HN 0.847 nan 8.190 nan 0.000 0.427 19 K N 6.326 126.673 120.400 -0.088 0.000 2.449 19 K HA 0.579 4.899 4.320 0.000 0.000 0.257 19 K C -1.145 175.436 176.600 -0.031 0.000 0.989 19 K CA -0.616 55.622 56.287 -0.082 0.000 0.916 19 K CB 1.000 33.464 32.500 -0.059 0.000 1.136 19 K HN 0.740 nan 8.250 nan 0.000 0.439 20 L N 2.732 123.887 121.223 -0.113 0.000 2.418 20 L HA 0.335 4.675 4.340 0.000 0.000 0.265 20 L C 0.470 177.371 176.870 0.052 0.000 1.143 20 L CA -0.505 54.304 54.840 -0.053 0.000 0.809 20 L CB 1.326 43.300 42.059 -0.143 0.000 1.124 20 L HN 0.720 nan 8.230 nan 0.000 0.456 21 S N 0.257 116.033 115.700 0.127 0.000 2.671 21 S HA 0.686 5.156 4.470 0.000 0.000 0.299 21 S C -0.877 173.780 174.600 0.095 0.000 1.116 21 S CA -0.842 57.372 58.200 0.024 0.000 0.912 21 S CB 2.104 65.303 63.200 -0.003 0.000 1.130 21 S HN 0.756 nan 8.310 nan 0.000 0.501 22 c N 2.177 120.725 118.600 -0.087 0.000 2.887 22 c HA 0.610 5.180 4.570 0.000 0.000 0.379 22 c C -1.134 172.851 174.090 -0.176 0.000 1.064 22 c CA -0.549 55.723 56.329 -0.095 0.000 1.282 22 c CB 0.508 42.921 42.510 -0.161 0.000 1.749 22 c HN 0.935 nan 8.230 nan 0.000 0.489 23 K N 3.953 124.276 120.400 -0.130 0.000 2.211 23 K HA 0.745 5.065 4.320 0.000 0.000 0.275 23 K C 0.009 176.549 176.600 -0.100 0.000 1.024 23 K CA 0.120 56.337 56.287 -0.116 0.000 0.887 23 K CB 1.620 34.075 32.500 -0.075 0.000 1.084 23 K HN 0.921 nan 8.250 nan 0.000 0.463 24 A N 2.742 125.501 122.820 -0.102 0.000 2.294 24 A HA 0.708 5.028 4.320 0.000 0.000 0.330 24 A C -0.466 177.068 177.584 -0.083 0.000 1.133 24 A CA -0.402 51.578 52.037 -0.094 0.000 0.836 24 A CB 0.957 19.894 19.000 -0.104 0.000 1.190 24 A HN 0.733 nan 8.150 nan 0.000 0.492 25 S N -1.487 114.164 115.700 -0.082 0.000 2.794 25 S HA 0.885 5.355 4.470 0.000 0.000 0.299 25 S C 0.255 174.791 174.600 -0.106 0.000 1.179 25 S CA 0.271 58.417 58.200 -0.090 0.000 0.838 25 S CB 1.452 64.607 63.200 -0.074 0.000 1.206 25 S HN 2.553 nan 8.310 nan 0.000 0.523 26 G N 0.146 108.860 108.800 -0.144 0.000 2.693 26 G HA2 -0.202 3.758 3.960 0.000 0.000 0.226 26 G HA3 -0.202 3.758 3.960 0.000 0.000 0.226 26 G C -0.891 173.857 174.900 -0.254 0.000 1.354 26 G CA -0.457 44.523 45.100 -0.199 0.000 0.873 26 G HN 0.621 nan 8.290 nan 0.000 0.562 27 Y N 1.103 121.286 120.300 -0.196 0.000 2.578 27 Y HA 0.406 4.956 4.550 0.000 0.000 0.339 27 Y C 1.487 177.055 175.900 -0.553 0.000 1.231 27 Y CA 1.174 59.036 58.100 -0.397 0.000 1.461 27 Y CB 0.903 39.077 38.460 -0.478 0.000 1.323 27 Y HN 0.806 nan 8.280 nan 0.000 0.590 28 T N 0.617 114.863 114.554 -0.513 0.000 2.928 28 T HA 0.668 5.018 4.350 0.000 0.000 0.296 28 T C -1.084 173.339 174.700 -0.463 0.000 1.000 28 T CA -0.894 60.956 62.100 -0.416 0.000 0.989 28 T CB 0.651 69.410 68.868 -0.182 0.000 1.005 28 T HN 0.240 nan 8.240 nan 0.000 0.442 29 F N 0.523 120.500 119.950 0.044 0.000 2.598 29 F HA 0.645 5.172 4.527 0.000 0.000 0.327 29 F C 1.961 177.762 175.800 0.002 0.000 1.057 29 F CA -1.565 56.451 58.000 0.027 0.000 0.957 29 F CB 1.491 40.506 39.000 0.024 0.000 1.278 29 F HN 0.625 nan 8.300 nan 0.000 0.484 30 T N -0.751 113.935 114.554 0.219 0.000 2.962 30 T HA -0.116 4.234 4.350 0.000 0.000 0.270 30 T C 1.459 176.196 174.700 0.062 0.000 1.088 30 T CA 1.721 63.878 62.100 0.095 0.000 1.127 30 T CB -0.437 68.478 68.868 0.078 0.000 0.883 30 T HN 0.517 nan 8.240 nan 0.000 0.493 31 S N 0.551 116.331 115.700 0.132 0.000 2.763 31 S HA 0.196 4.666 4.470 0.000 0.000 0.237 31 S C -0.276 174.440 174.600 0.193 0.000 0.966 31 S CA -0.694 57.596 58.200 0.151 0.000 1.017 31 S CB -0.175 63.110 63.200 0.143 0.000 0.780 31 S HN 0.307 nan 8.310 nan 0.000 0.476 32 D N 1.582 122.029 120.400 0.078 0.000 2.198 32 D HA 0.379 5.019 4.640 0.000 0.000 0.245 32 D C -1.107 175.143 176.300 -0.084 0.000 1.079 32 D CA -0.117 53.931 54.000 0.080 0.000 0.854 32 D CB 0.767 41.587 40.800 0.035 0.000 1.148 32 D HN 0.423 nan 8.370 nan 0.000 0.456 33 W N 2.430 123.767 121.300 0.062 0.000 2.587 33 W HA 0.417 5.077 4.660 0.000 0.000 0.324 33 W C -0.232 176.297 176.519 0.018 0.000 1.040 33 W CA -0.707 56.660 57.345 0.037 0.000 1.222 33 W CB 1.164 30.684 29.460 0.100 0.000 1.381 33 W HN 0.087 nan 8.180 nan 0.000 0.483 34 I N 4.391 124.997 120.570 0.061 0.000 2.354 34 I HA 0.232 4.402 4.170 0.000 0.000 0.292 34 I C 0.267 176.275 176.117 -0.182 0.000 0.989 34 I CA -0.875 60.375 61.300 -0.084 0.000 1.188 34 I CB 0.563 38.475 38.000 -0.147 0.000 1.342 34 I HN 0.444 nan 8.210 nan 0.000 0.457 35 H N 4.430 123.303 119.070 -0.329 0.000 2.567 35 H HA 0.352 4.908 4.556 0.000 0.000 0.345 35 H C -1.352 173.606 175.328 -0.615 0.000 1.169 35 H CA -0.413 55.456 56.048 -0.299 0.000 1.227 35 H CB 2.084 31.623 29.762 -0.371 0.000 1.607 35 H HN 0.474 nan 8.280 nan 0.000 0.534 36 W N 1.194 122.402 121.300 -0.153 0.000 2.683 36 W HA 0.438 5.098 4.660 0.000 0.000 0.329 36 W C -0.944 175.552 176.519 -0.038 0.000 1.037 36 W CA -0.485 56.814 57.345 -0.077 0.000 1.232 36 W CB 1.541 30.963 29.460 -0.063 0.000 1.390 36 W HN 0.138 nan 8.180 nan 0.000 0.465 37 V N 3.549 123.645 119.914 0.303 0.000 2.540 37 V HA 0.431 4.551 4.120 0.000 0.000 0.302 37 V C -0.297 176.019 176.094 0.369 0.000 1.035 37 V CA -1.500 61.020 62.300 0.365 0.000 0.873 37 V CB 1.693 33.825 31.823 0.514 0.000 0.992 37 V HN 0.417 nan 8.190 nan 0.000 0.428 38 K N 4.203 124.738 120.400 0.225 0.000 2.235 38 K HA 0.592 4.912 4.320 0.000 0.000 0.266 38 K C -0.729 175.867 176.600 -0.005 0.000 0.980 38 K CA -0.523 55.729 56.287 -0.059 0.000 0.849 38 K CB 1.463 33.912 32.500 -0.085 0.000 1.098 38 K HN 0.760 nan 8.250 nan 0.000 0.445 39 Q N 4.685 124.436 119.800 -0.082 0.000 2.320 39 Q HA 0.262 4.602 4.340 0.000 0.000 0.268 39 Q C -1.112 174.844 176.000 -0.075 0.000 1.023 39 Q CA -0.752 55.063 55.803 0.021 0.000 0.744 39 Q CB 1.259 30.108 28.738 0.184 0.000 1.246 39 Q HN 0.577 nan 8.270 nan 0.000 0.462 40 R N 3.857 124.314 120.500 -0.072 0.000 2.490 40 R HA 0.338 4.678 4.340 0.000 0.000 0.278 40 R C -2.157 174.084 176.300 -0.099 0.000 1.069 40 R CA -1.656 54.355 56.100 -0.148 0.000 1.080 40 R CB 0.535 30.665 30.300 -0.283 0.000 1.030 40 R HN 0.527 nan 8.270 nan 0.000 0.491 41 P HA -0.125 nan 4.420 nan 0.000 0.264 41 P C 0.468 177.826 177.300 0.097 0.000 1.183 41 P CA 0.803 63.900 63.100 -0.005 0.000 0.763 41 P CB 0.560 32.255 31.700 -0.009 0.000 0.807 42 G N 1.360 110.250 108.800 0.150 0.000 2.189 42 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 42 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 42 G C 0.262 175.352 174.900 0.318 0.000 0.975 42 G CA 0.280 45.514 45.100 0.222 0.000 0.644 42 G HN 0.796 nan 8.290 nan 0.000 0.537 43 H N -0.444 118.639 119.070 0.022 0.000 2.858 43 H HA 0.579 5.135 4.556 0.000 0.000 0.318 43 H C 1.130 176.475 175.328 0.029 0.000 1.419 43 H CA -0.871 55.193 56.048 0.026 0.000 1.373 43 H CB 1.285 31.065 29.762 0.031 0.000 1.915 43 H HN 0.280 nan 8.280 nan 0.000 0.704 44 G N -0.017 108.887 108.800 0.174 0.000 2.509 44 G HA2 0.399 4.359 3.960 0.000 0.000 0.269 44 G HA3 0.399 4.359 3.960 0.000 0.000 0.269 44 G C -0.483 174.495 174.900 0.130 0.000 1.416 44 G CA -0.711 44.456 45.100 0.111 0.000 1.052 44 G HN 0.324 nan 8.290 nan 0.000 0.542 45 L N -0.147 121.153 121.223 0.128 0.000 2.312 45 L HA 0.469 4.809 4.340 0.000 0.000 0.281 45 L C 0.071 177.076 176.870 0.224 0.000 1.070 45 L CA -0.287 54.664 54.840 0.185 0.000 0.805 45 L CB 1.511 43.687 42.059 0.195 0.000 1.174 45 L HN 0.550 nan 8.230 nan 0.000 0.434 46 E N 2.623 122.975 120.200 0.253 0.000 2.279 46 E HA 0.118 4.468 4.350 0.000 0.000 0.252 46 E C -1.377 175.433 176.600 0.350 0.000 0.894 46 E CA -0.788 55.775 56.400 0.271 0.000 0.785 46 E CB 0.995 30.813 29.700 0.196 0.000 1.237 46 E HN 0.491 nan 8.360 nan 0.000 0.418 47 W N 6.651 128.091 121.300 0.233 0.000 2.347 47 W HA 0.068 4.728 4.660 0.000 0.000 0.333 47 W C 0.018 176.688 176.519 0.252 0.000 1.383 47 W CA 0.317 57.821 57.345 0.265 0.000 1.283 47 W CB 0.400 30.016 29.460 0.260 0.000 1.253 47 W HN 0.663 nan 8.180 nan 0.000 0.563 48 I N 4.556 124.942 120.570 -0.306 0.000 2.729 48 I HA 0.361 4.531 4.170 0.000 0.000 0.256 48 I C 1.475 177.189 176.117 -0.673 0.000 1.115 48 I CA 0.755 61.905 61.300 -0.250 0.000 1.446 48 I CB -0.483 37.516 38.000 -0.001 0.000 1.176 48 I HN 0.527 nan 8.210 nan 0.000 0.446 49 G N 0.739 108.853 108.800 -1.144 0.000 2.430 49 G HA2 0.443 4.403 3.960 0.000 0.000 0.300 49 G HA3 0.443 4.403 3.960 0.000 0.000 0.300 49 G C -1.923 172.588 174.900 -0.649 0.000 1.330 49 G CA -0.475 43.950 45.100 -1.125 0.000 0.813 49 G HN 0.191 nan 8.290 nan 0.000 0.487 50 E N -1.308 118.723 120.200 -0.282 0.000 2.413 50 E HA 0.757 5.107 4.350 0.000 0.000 0.277 50 E C -1.804 174.820 176.600 0.041 0.000 0.958 50 E CA -0.984 55.366 56.400 -0.083 0.000 0.779 50 E CB 2.824 32.511 29.700 -0.021 0.000 1.278 50 E HN 0.744 nan 8.360 nan 0.000 0.456 51 I N 1.755 122.381 120.570 0.094 0.000 2.802 51 I HA 0.477 4.647 4.170 0.000 0.000 0.298 51 I C -1.591 174.393 176.117 -0.222 0.000 1.176 51 I CA -1.267 60.039 61.300 0.011 0.000 1.025 51 I CB 2.189 40.198 38.000 0.015 0.000 1.243 51 I HN 0.775 nan 8.210 nan 0.000 0.424 52 I N 8.617 128.861 120.570 -0.544 0.000 2.371 52 I HA 0.415 4.585 4.170 0.000 0.000 0.282 52 I C -2.043 173.848 176.117 -0.375 0.000 1.031 52 I CA -2.306 58.458 61.300 -0.893 0.000 1.180 52 I CB 1.634 38.661 38.000 -1.622 0.000 1.336 52 I HN 0.436 nan 8.210 nan 0.000 0.467 53 P HA -0.226 nan 4.420 nan 0.000 0.214 53 P C 1.699 178.943 177.300 -0.092 0.000 1.169 53 P CA 2.004 65.030 63.100 -0.123 0.000 0.908 53 P CB 0.097 31.738 31.700 -0.098 0.000 0.791 54 S N -2.554 113.090 115.700 -0.093 0.000 2.420 54 S HA -0.246 4.224 4.470 0.000 0.000 0.237 54 S C 1.929 176.540 174.600 0.017 0.000 1.023 54 S CA 1.437 59.618 58.200 -0.032 0.000 0.991 54 S CB -1.432 61.760 63.200 -0.014 0.000 0.792 54 S HN 0.223 nan 8.310 nan 0.000 0.488 55 Y N 1.096 121.309 120.300 -0.145 0.000 2.483 55 Y HA 0.432 4.982 4.550 0.000 0.000 0.258 55 Y C 1.671 177.517 175.900 -0.089 0.000 1.083 55 Y CA 0.333 58.370 58.100 -0.106 0.000 1.283 55 Y CB 0.536 38.926 38.460 -0.116 0.000 1.178 55 Y HN 0.362 nan 8.280 nan 0.000 0.515 56 G N 1.515 110.289 108.800 -0.043 0.000 2.157 56 G HA2 -0.334 3.626 3.960 0.000 0.000 0.248 56 G HA3 -0.334 3.626 3.960 0.000 0.000 0.248 56 G C 0.368 175.279 174.900 0.019 0.000 0.979 56 G CA 0.245 45.310 45.100 -0.058 0.000 0.650 56 G HN 0.457 nan 8.290 nan 0.000 0.529 57 R N 0.411 120.991 120.500 0.134 0.000 2.404 57 R HA 0.735 5.075 4.340 0.000 0.000 0.291 57 R C 0.129 176.483 176.300 0.089 0.000 1.025 57 R CA 0.308 56.512 56.100 0.173 0.000 0.991 57 R CB 0.879 31.373 30.300 0.323 0.000 1.053 57 R HN 0.781 nan 8.270 nan 0.000 0.479 58 A N 3.628 126.496 122.820 0.080 0.000 2.454 58 A HA 0.562 4.882 4.320 0.000 0.000 0.302 58 A C -1.472 176.023 177.584 -0.148 0.000 1.079 58 A CA -1.012 50.995 52.037 -0.050 0.000 0.731 58 A CB 1.699 20.591 19.000 -0.179 0.000 1.299 58 A HN 0.822 nan 8.150 nan 0.000 0.413 59 N N -0.248 118.285 118.700 -0.280 0.000 2.265 59 N HA 0.653 5.393 4.740 0.000 0.000 0.300 59 N C -1.854 173.361 175.510 -0.491 0.000 1.148 59 N CA -0.037 52.911 53.050 -0.171 0.000 0.772 59 N CB 1.686 40.259 38.487 0.143 0.000 1.434 59 N HN 0.585 nan 8.380 nan 0.000 0.481 60 Y N -0.505 119.880 120.300 0.141 0.000 2.545 60 Y HA 0.287 4.837 4.550 0.000 0.000 0.348 60 Y C 0.454 176.454 175.900 0.166 0.000 1.002 60 Y CA -1.119 57.001 58.100 0.033 0.000 1.039 60 Y CB 1.115 39.578 38.460 0.005 0.000 1.271 60 Y HN 0.409 nan 8.280 nan 0.000 0.467 61 N N 2.363 121.227 118.700 0.273 0.000 2.440 61 N HA -0.049 4.691 4.740 0.000 0.000 0.265 61 N C 0.643 176.312 175.510 0.264 0.000 1.239 61 N CA 0.394 53.673 53.050 0.381 0.000 0.909 61 N CB 0.662 39.346 38.487 0.329 0.000 1.066 61 N HN 0.691 nan 8.380 nan 0.000 0.474 62 E N 3.634 123.979 120.200 0.241 0.000 2.158 62 E HA -0.110 4.241 4.350 0.000 0.000 0.191 62 E C 0.460 177.139 176.600 0.132 0.000 0.982 62 E CA 0.756 57.255 56.400 0.165 0.000 0.823 62 E CB 0.010 29.794 29.700 0.141 0.000 0.766 62 E HN 0.678 nan 8.360 nan 0.000 0.468 63 K N 1.270 121.758 120.400 0.146 0.000 2.616 63 K HA 0.063 4.383 4.320 0.000 0.000 0.192 63 K C 1.118 177.783 176.600 0.110 0.000 1.031 63 K CA 0.396 56.754 56.287 0.119 0.000 1.004 63 K CB -0.393 32.183 32.500 0.126 0.000 0.810 63 K HN 0.299 nan 8.250 nan 0.000 0.497 64 I N -2.262 118.375 120.570 0.111 0.000 2.913 64 I HA 0.150 4.320 4.170 0.000 0.000 0.302 64 I C -0.822 175.336 176.117 0.067 0.000 1.246 64 I CA -1.464 59.891 61.300 0.092 0.000 1.010 64 I CB 1.776 39.841 38.000 0.107 0.000 1.259 64 I HN -0.171 nan 8.210 nan 0.000 0.434 65 Q N 3.547 123.375 119.800 0.047 0.000 2.304 65 Q HA -0.014 4.326 4.340 0.000 0.000 0.301 65 Q C -0.631 175.369 176.000 0.001 0.000 1.063 65 Q CA 0.243 56.058 55.803 0.020 0.000 0.947 65 Q CB 0.670 29.418 28.738 0.016 0.000 1.201 65 Q HN 0.712 nan 8.270 nan 0.000 0.389 66 K N 3.225 123.601 120.400 -0.039 0.000 2.142 66 K HA 0.047 4.367 4.320 0.000 0.000 0.250 66 K C 0.351 176.873 176.600 -0.130 0.000 1.148 66 K CA -0.236 55.987 56.287 -0.107 0.000 1.040 66 K CB 0.330 32.716 32.500 -0.190 0.000 1.569 66 K HN 0.383 nan 8.250 nan 0.000 0.361 67 K N 0.806 121.150 120.400 -0.094 0.000 2.305 67 K HA 0.046 4.366 4.320 0.000 0.000 0.199 67 K C 0.601 177.109 176.600 -0.153 0.000 1.047 67 K CA 0.191 56.418 56.287 -0.101 0.000 0.976 67 K CB 0.491 32.955 32.500 -0.059 0.000 0.765 67 K HN 0.461 nan 8.250 nan 0.000 0.474 68 A N 1.209 123.925 122.820 -0.173 0.000 2.295 68 A HA 0.528 4.848 4.320 0.000 0.000 0.318 68 A C -0.481 176.956 177.584 -0.244 0.000 1.134 68 A CA -0.197 51.722 52.037 -0.197 0.000 0.827 68 A CB 0.969 19.881 19.000 -0.146 0.000 1.136 68 A HN 0.031 nan 8.150 nan 0.000 0.493 69 T N 2.351 116.812 114.554 -0.154 0.000 2.937 69 T HA 0.480 4.830 4.350 0.000 0.000 0.297 69 T C -0.688 174.030 174.700 0.028 0.000 0.991 69 T CA -0.219 61.842 62.100 -0.064 0.000 0.990 69 T CB 0.567 69.372 68.868 -0.106 0.000 0.991 69 T HN 0.480 nan 8.240 nan 0.000 0.440 70 L N 3.806 125.152 121.223 0.205 0.000 2.309 70 L HA 0.787 5.127 4.340 0.000 0.000 0.282 70 L C 0.634 177.559 176.870 0.093 0.000 1.036 70 L CA -0.762 54.125 54.840 0.079 0.000 0.806 70 L CB 1.535 43.624 42.059 0.050 0.000 1.220 70 L HN 0.762 nan 8.230 nan 0.000 0.429 71 T N -0.417 114.199 114.554 0.104 0.000 2.883 71 T HA 0.861 5.211 4.350 0.000 0.000 0.301 71 T C -0.829 173.985 174.700 0.190 0.000 1.158 71 T CA -0.793 61.379 62.100 0.120 0.000 1.007 71 T CB 2.380 71.304 68.868 0.094 0.000 1.186 71 T HN 0.744 nan 8.240 nan 0.000 0.499 72 A N 0.741 123.650 122.820 0.148 0.000 2.498 72 A HA 0.773 5.093 4.320 0.000 0.000 0.298 72 A C -1.628 176.045 177.584 0.149 0.000 1.075 72 A CA -0.707 51.418 52.037 0.148 0.000 0.714 72 A CB 1.941 20.969 19.000 0.047 0.000 1.299 72 A HN 0.813 nan 8.150 nan 0.000 0.407 73 D N 0.795 121.300 120.400 0.175 0.000 2.440 73 D HA 0.330 4.970 4.640 0.000 0.000 0.252 73 D C 0.793 177.135 176.300 0.070 0.000 1.180 73 D CA -0.304 53.782 54.000 0.144 0.000 0.894 73 D CB 1.107 42.067 40.800 0.267 0.000 1.111 73 D HN 0.477 nan 8.370 nan 0.000 0.544 74 K N 0.817 121.234 120.400 0.029 0.000 2.032 74 K HA -0.164 4.156 4.320 0.000 0.000 0.209 74 K C 1.914 178.519 176.600 0.007 0.000 1.048 74 K CA 1.580 57.870 56.287 0.005 0.000 0.927 74 K CB -0.086 32.410 32.500 -0.007 0.000 0.712 74 K HN 0.448 nan 8.250 nan 0.000 0.441 75 S N 1.514 117.223 115.700 0.014 0.000 2.359 75 S HA -0.184 4.286 4.470 0.000 0.000 0.222 75 S C 2.103 176.712 174.600 0.014 0.000 1.038 75 S CA 1.937 60.144 58.200 0.011 0.000 1.051 75 S CB -0.729 62.478 63.200 0.013 0.000 0.944 75 S HN 0.364 nan 8.310 nan 0.000 0.433 76 S N 0.352 116.073 115.700 0.035 0.000 2.650 76 S HA 0.302 4.772 4.470 0.000 0.000 0.219 76 S C 0.628 175.236 174.600 0.013 0.000 0.960 76 S CA 0.315 58.537 58.200 0.036 0.000 0.925 76 S CB -0.638 62.610 63.200 0.081 0.000 0.775 76 S HN 0.474 nan 8.310 nan 0.000 0.525 77 S N 1.233 116.932 115.700 -0.001 0.000 3.491 77 S HA -0.128 4.342 4.470 0.000 0.000 0.371 77 S C -0.029 174.529 174.600 -0.070 0.000 0.980 77 S CA 0.993 59.172 58.200 -0.035 0.000 1.204 77 S CB -1.836 61.334 63.200 -0.050 0.000 0.915 77 S HN 0.810 nan 8.310 nan 0.000 0.482 78 T N 1.409 115.917 114.554 -0.077 0.000 2.861 78 T HA 0.719 5.069 4.350 0.000 0.000 0.287 78 T C -0.065 174.406 174.700 -0.382 0.000 1.003 78 T CA 0.013 61.952 62.100 -0.269 0.000 0.977 78 T CB 1.913 70.572 68.868 -0.348 0.000 0.996 78 T HN 0.485 nan 8.240 nan 0.000 0.448 79 A N 2.697 125.262 122.820 -0.424 0.000 2.317 79 A HA 0.886 5.206 4.320 0.000 0.000 0.327 79 A C -1.176 176.197 177.584 -0.352 0.000 1.178 79 A CA -0.588 51.341 52.037 -0.180 0.000 0.817 79 A CB 0.383 19.427 19.000 0.073 0.000 1.189 79 A HN 0.695 nan 8.150 nan 0.000 0.489 80 F N 0.663 120.692 119.950 0.132 0.000 2.561 80 F HA 0.689 5.216 4.527 0.000 0.000 0.321 80 F C 0.116 175.756 175.800 -0.267 0.000 1.065 80 F CA -0.626 57.359 58.000 -0.025 0.000 0.934 80 F CB 2.384 41.351 39.000 -0.054 0.000 1.215 80 F HN 0.514 nan 8.300 nan 0.000 0.471 81 M N 3.007 122.374 119.600 -0.388 0.000 2.106 81 M HA 0.352 4.832 4.480 0.000 0.000 0.288 81 M C -1.370 174.692 176.300 -0.396 0.000 0.941 81 M CA -0.811 54.101 55.300 -0.646 0.000 0.934 81 M CB 1.429 33.158 32.600 -1.451 0.000 1.551 81 M HN 0.700 nan 8.290 nan 0.000 0.437 82 Q N 5.124 124.773 119.800 -0.251 0.000 2.361 82 Q HA 0.436 4.776 4.340 0.000 0.000 0.250 82 Q C -1.916 173.953 176.000 -0.218 0.000 1.023 82 Q CA 0.106 55.792 55.803 -0.196 0.000 0.915 82 Q CB 0.422 29.077 28.738 -0.138 0.000 1.238 82 Q HN 0.826 nan 8.270 nan 0.000 0.451 83 L N 3.371 124.452 121.223 -0.237 0.000 2.292 83 L HA 0.523 4.863 4.340 0.000 0.000 0.284 83 L C 0.014 176.794 176.870 -0.150 0.000 1.065 83 L CA -0.520 54.187 54.840 -0.222 0.000 0.806 83 L CB 1.288 43.175 42.059 -0.287 0.000 1.175 83 L HN 0.802 nan 8.230 nan 0.000 0.431 84 S N 0.327 115.955 115.700 -0.121 0.000 2.599 84 S HA 0.487 4.957 4.470 0.000 0.000 0.294 84 S C -0.007 174.555 174.600 -0.065 0.000 1.094 84 S CA -0.687 57.460 58.200 -0.088 0.000 0.931 84 S CB 1.838 64.986 63.200 -0.087 0.000 1.093 84 S HN 0.560 nan 8.310 nan 0.000 0.488 85 S N 0.861 116.532 115.700 -0.048 0.000 3.447 85 S HA -0.119 4.351 4.470 0.000 0.000 0.371 85 S C 0.382 174.968 174.600 -0.023 0.000 0.951 85 S CA 0.471 58.653 58.200 -0.032 0.000 1.269 85 S CB -2.064 61.118 63.200 -0.031 0.000 0.919 85 S HN 0.623 nan 8.310 nan 0.000 0.516 86 L N 0.662 121.873 121.223 -0.020 0.000 2.475 86 L HA 0.611 4.951 4.340 0.000 0.000 0.250 86 L C 1.130 178.007 176.870 0.012 0.000 1.224 86 L CA -0.005 54.832 54.840 -0.005 0.000 0.821 86 L CB 0.346 42.402 42.059 -0.005 0.000 1.141 86 L HN 0.621 nan 8.230 nan 0.000 0.494 87 T N -4.458 110.112 114.554 0.025 0.000 2.739 87 T HA 0.140 4.490 4.350 0.000 0.000 0.303 87 T C 0.643 175.370 174.700 0.044 0.000 1.389 87 T CA -0.132 61.987 62.100 0.032 0.000 1.001 87 T CB 1.076 69.960 68.868 0.026 0.000 1.436 87 T HN 0.621 nan 8.240 nan 0.000 0.500 88 S N 0.101 115.828 115.700 0.046 0.000 2.420 88 S HA -0.189 4.281 4.470 0.000 0.000 0.237 88 S C 1.447 176.074 174.600 0.045 0.000 1.023 88 S CA 1.725 59.956 58.200 0.053 0.000 0.991 88 S CB -0.923 62.307 63.200 0.050 0.000 0.792 88 S HN 0.786 nan 8.310 nan 0.000 0.488 89 E N 1.366 121.590 120.200 0.040 0.000 2.110 89 E HA -0.122 4.228 4.350 0.000 0.000 0.193 89 E C 0.863 177.493 176.600 0.051 0.000 0.988 89 E CA 1.249 57.671 56.400 0.036 0.000 0.804 89 E CB -0.204 29.517 29.700 0.036 0.000 0.745 89 E HN 0.639 nan 8.360 nan 0.000 0.458 90 D N 0.456 120.899 120.400 0.072 0.000 2.324 90 D HA 0.013 4.653 4.640 0.000 0.000 0.235 90 D C -0.104 176.300 176.300 0.172 0.000 1.095 90 D CA 0.333 54.410 54.000 0.128 0.000 0.871 90 D CB 0.261 41.118 40.800 0.096 0.000 0.906 90 D HN -0.132 nan 8.370 nan 0.000 0.522 91 S N 0.082 115.841 115.700 0.099 0.000 2.430 91 S HA 0.601 5.071 4.470 0.000 0.000 0.289 91 S C -0.044 174.566 174.600 0.017 0.000 1.143 91 S CA -0.359 57.892 58.200 0.085 0.000 1.067 91 S CB 0.814 64.051 63.200 0.061 0.000 0.964 91 S HN 0.370 nan 8.310 nan 0.000 0.485 92 A N 3.578 126.396 122.820 -0.003 0.000 2.375 92 A HA 0.560 4.880 4.320 0.000 0.000 0.299 92 A C -1.630 175.826 177.584 -0.213 0.000 1.044 92 A CA -0.665 51.279 52.037 -0.154 0.000 0.585 92 A CB 0.410 19.244 19.000 -0.276 0.000 1.438 92 A HN 0.544 nan 8.150 nan 0.000 0.574 93 V N 0.828 120.564 119.914 -0.297 0.000 2.407 93 V HA 0.478 4.598 4.120 0.000 0.000 0.278 93 V C -1.185 174.607 176.094 -0.503 0.000 1.037 93 V CA -0.066 62.041 62.300 -0.323 0.000 0.900 93 V CB 0.540 32.166 31.823 -0.328 0.000 0.983 93 V HN 0.617 nan 8.190 nan 0.000 0.459 94 Y N 4.259 124.456 120.300 -0.172 0.000 2.331 94 Y HA 0.581 5.131 4.550 0.000 0.000 0.338 94 Y C -0.205 175.651 175.900 -0.073 0.000 0.976 94 Y CA -0.406 57.692 58.100 -0.004 0.000 1.137 94 Y CB 1.097 39.630 38.460 0.123 0.000 1.172 94 Y HN 0.530 nan 8.280 nan 0.000 0.478 95 Y N 1.860 122.340 120.300 0.301 0.000 2.453 95 Y HA 0.580 5.130 4.550 0.000 0.000 0.326 95 Y C 0.270 176.137 175.900 -0.054 0.000 1.186 95 Y CA -1.247 56.974 58.100 0.200 0.000 1.200 95 Y CB 1.313 40.002 38.460 0.382 0.000 1.247 95 Y HN 0.674 nan 8.280 nan 0.000 0.482 96 c N 0.429 118.913 118.600 -0.193 0.000 2.561 96 c HA 1.032 5.602 4.570 0.000 0.000 0.319 96 c C -0.333 173.417 174.090 -0.565 0.000 1.198 96 c CA -0.873 54.963 56.329 -0.822 0.000 1.665 96 c CB 0.481 42.190 42.510 -1.335 0.000 2.258 96 c HN 1.039 nan 8.230 nan 0.000 0.493 97 A N 2.475 124.836 122.820 -0.765 0.000 2.556 97 A HA 0.922 5.242 4.320 0.000 0.000 0.294 97 A C -0.956 176.295 177.584 -0.555 0.000 1.091 97 A CA -0.692 50.839 52.037 -0.843 0.000 0.704 97 A CB 1.504 19.463 19.000 -1.735 0.000 1.300 97 A HN 1.127 nan 8.150 nan 0.000 0.406 98 R N 1.009 121.301 120.500 -0.346 0.000 2.589 98 R HA 0.577 4.917 4.340 0.000 0.000 0.293 98 R C -1.193 175.113 176.300 0.010 0.000 0.963 98 R CA -0.244 55.787 56.100 -0.115 0.000 0.905 98 R CB 1.475 31.735 30.300 -0.067 0.000 1.144 98 R HN 0.823 nan 8.270 nan 0.000 0.459 99 E N 3.628 123.922 120.200 0.157 0.000 2.256 99 E HA 0.223 4.573 4.350 0.000 0.000 0.268 99 E C -0.571 176.131 176.600 0.170 0.000 0.877 99 E CA -0.721 55.777 56.400 0.164 0.000 0.757 99 E CB 1.211 31.071 29.700 0.267 0.000 1.183 99 E HN 0.522 nan 8.360 nan 0.000 0.418 100 R N 2.170 122.701 120.500 0.052 0.000 3.298 100 R HA 0.144 4.484 4.340 0.000 0.000 0.249 100 R C 0.846 177.196 176.300 0.084 0.000 1.563 100 R CA 0.524 56.688 56.100 0.107 0.000 1.378 100 R CB -0.638 29.711 30.300 0.081 0.000 1.250 100 R HN 0.830 nan 8.270 nan 0.000 0.580 101 G N 2.104 110.994 108.800 0.149 0.000 2.203 101 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 101 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 101 G C 0.058 174.909 174.900 -0.083 0.000 1.012 101 G CA 0.861 46.017 45.100 0.092 0.000 0.749 101 G HN 0.520 nan 8.290 nan 0.000 0.512 102 D N -2.166 118.106 120.400 -0.214 0.000 2.469 102 D HA 0.421 5.061 4.640 0.000 0.000 0.215 102 D C 1.716 177.802 176.300 -0.355 0.000 1.154 102 D CA 0.568 54.407 54.000 -0.267 0.000 0.832 102 D CB -0.220 40.418 40.800 -0.271 0.000 1.008 102 D HN 1.378 nan 8.370 nan 0.000 0.506 103 G N -0.114 108.449 108.800 -0.395 0.000 2.232 103 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 103 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 103 G C -0.011 174.620 174.900 -0.448 0.000 0.996 103 G CA 0.166 45.044 45.100 -0.370 0.000 0.626 103 G HN 0.504 nan 8.290 nan 0.000 0.509 104 Y N -0.759 119.384 120.300 -0.263 0.000 2.549 104 Y HA 0.783 5.333 4.550 0.000 0.000 0.339 104 Y C -0.057 175.727 175.900 -0.193 0.000 1.053 104 Y CA -3.078 54.819 58.100 -0.338 0.000 1.105 104 Y CB 0.851 39.216 38.460 -0.158 0.000 1.258 104 Y HN 0.014 nan 8.280 nan 0.000 0.478 105 F N 1.716 121.719 119.950 0.089 0.000 2.377 105 F HA 0.494 5.021 4.527 0.000 0.000 0.360 105 F C 1.244 177.124 175.800 0.133 0.000 1.147 105 F CA -0.628 57.322 58.000 -0.082 0.000 1.170 105 F CB 1.051 39.830 39.000 -0.369 0.000 1.339 105 F HN 0.914 nan 8.300 nan 0.000 0.552 106 A N 2.932 125.949 122.820 0.328 0.000 1.865 106 A HA -0.080 4.240 4.320 0.000 0.000 0.217 106 A C 0.726 178.461 177.584 0.252 0.000 1.191 106 A CA 1.355 53.579 52.037 0.311 0.000 0.623 106 A CB -0.140 19.014 19.000 0.257 0.000 0.826 106 A HN 0.449 nan 8.150 nan 0.000 0.444 107 V N -1.984 118.016 119.914 0.143 0.000 2.789 107 V HA 0.609 4.729 4.120 0.000 0.000 0.311 107 V C -1.841 174.273 176.094 0.034 0.000 1.073 107 V CA -1.074 61.321 62.300 0.159 0.000 0.921 107 V CB 1.701 33.580 31.823 0.093 0.000 1.009 107 V HN 0.521 nan 8.190 nan 0.000 0.426 108 W N 2.816 124.111 121.300 -0.008 0.000 2.736 108 W HA 0.806 5.466 4.660 0.000 0.000 0.355 108 W C 0.593 177.107 176.519 -0.009 0.000 1.102 108 W CA -0.307 57.015 57.345 -0.038 0.000 1.164 108 W CB 1.566 30.983 29.460 -0.073 0.000 1.422 108 W HN 0.826 nan 8.180 nan 0.000 0.572 109 G N -0.057 108.904 108.800 0.269 0.000 2.477 109 G HA2 0.470 4.430 3.960 0.000 0.000 0.304 109 G HA3 0.470 4.430 3.960 0.000 0.000 0.304 109 G C 0.552 175.624 174.900 0.285 0.000 1.175 109 G CA -0.167 45.038 45.100 0.176 0.000 0.907 109 G HN 0.718 nan 8.290 nan 0.000 0.509 110 A N -0.457 122.461 122.820 0.164 0.000 2.067 110 A HA 0.469 4.789 4.320 0.000 0.000 0.219 110 A C 1.578 179.247 177.584 0.141 0.000 1.158 110 A CA 1.621 53.752 52.037 0.155 0.000 0.661 110 A CB -0.906 18.134 19.000 0.065 0.000 0.801 110 A HN 2.599 nan 8.150 nan 0.000 0.452 111 G N -2.410 106.423 108.800 0.054 0.000 2.785 111 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 111 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 111 G C -0.427 174.391 174.900 -0.137 0.000 1.155 111 G CA -0.313 44.643 45.100 -0.240 0.000 0.760 111 G HN 0.609 nan 8.290 nan 0.000 0.624 112 T N 2.635 117.137 114.554 -0.087 0.000 2.756 112 T HA 0.589 4.939 4.350 0.000 0.000 0.290 112 T C 0.639 175.331 174.700 -0.014 0.000 0.985 112 T CA 0.017 62.108 62.100 -0.016 0.000 0.955 112 T CB 1.083 69.991 68.868 0.067 0.000 0.930 112 T HN 0.770 nan 8.240 nan 0.000 0.451 113 T N 3.727 118.245 114.554 -0.060 0.000 2.779 113 T HA 0.324 4.674 4.350 0.000 0.000 0.296 113 T C 0.237 174.930 174.700 -0.013 0.000 0.938 113 T CA -0.348 61.715 62.100 -0.062 0.000 1.119 113 T CB 0.308 69.104 68.868 -0.119 0.000 0.891 113 T HN 0.278 nan 8.240 nan 0.000 0.526 114 V N 4.622 124.574 119.914 0.063 0.000 2.459 114 V HA 0.522 4.642 4.120 0.000 0.000 0.295 114 V C 0.241 176.364 176.094 0.049 0.000 1.029 114 V CA -0.712 61.635 62.300 0.078 0.000 0.874 114 V CB 1.958 33.889 31.823 0.180 0.000 0.985 114 V HN 0.991 nan 8.190 nan 0.000 0.438 115 T N 3.631 118.195 114.554 0.017 0.000 2.848 115 T HA 0.546 4.896 4.350 0.000 0.000 0.285 115 T C -0.567 174.173 174.700 0.067 0.000 0.995 115 T CA -0.520 61.594 62.100 0.024 0.000 0.970 115 T CB 1.814 70.649 68.868 -0.055 0.000 0.976 115 T HN 0.268 nan 8.240 nan 0.000 0.441 116 V N 2.947 122.916 119.914 0.092 0.000 2.275 116 V HA 0.698 4.818 4.120 0.000 0.000 0.272 116 V C 0.010 176.184 176.094 0.133 0.000 1.028 116 V CA -0.273 62.084 62.300 0.095 0.000 0.810 116 V CB 0.687 32.553 31.823 0.071 0.000 1.043 116 V HN 0.986 nan 8.190 nan 0.000 0.453 117 S N 2.794 118.594 115.700 0.167 0.000 2.579 117 S HA 0.458 4.928 4.470 0.000 0.000 0.272 117 S C 0.687 175.367 174.600 0.132 0.000 1.141 117 S CA -0.268 58.044 58.200 0.187 0.000 0.843 117 S CB 2.418 65.841 63.200 0.372 0.000 1.122 117 S HN 0.478 nan 8.310 nan 0.000 0.468 118 S N 1.379 117.120 115.700 0.068 0.000 2.575 118 S HA 0.363 4.833 4.470 0.000 0.000 0.215 118 S C 1.047 175.645 174.600 -0.004 0.000 0.966 118 S CA 0.252 58.470 58.200 0.030 0.000 0.911 118 S CB -0.238 62.966 63.200 0.006 0.000 0.780 118 S HN 0.891 nan 8.310 nan 0.000 0.514 119 A N 2.670 125.463 122.820 -0.046 0.000 2.297 119 A HA 0.321 4.641 4.320 0.000 0.000 0.279 119 A C 0.450 177.998 177.584 -0.060 0.000 1.219 119 A CA -0.006 51.905 52.037 -0.210 0.000 0.827 119 A CB 0.061 18.605 19.000 -0.760 0.000 1.129 119 A HN 0.513 nan 8.150 nan 0.000 0.511 120 K N -1.069 119.273 120.400 -0.097 0.000 2.427 120 K HA 0.559 4.879 4.320 0.000 0.000 0.252 120 K C -0.822 175.894 176.600 0.193 0.000 0.931 120 K CA -0.547 55.774 56.287 0.056 0.000 0.793 120 K CB 1.288 33.793 32.500 0.009 0.000 1.211 120 K HN 0.433 nan 8.250 nan 0.000 0.426 121 T N 1.887 116.588 114.554 0.246 0.000 2.906 121 T HA 0.115 4.465 4.350 0.000 0.000 0.320 121 T C -0.351 174.471 174.700 0.204 0.000 1.088 121 T CA 0.146 62.422 62.100 0.294 0.000 1.120 121 T CB 0.323 69.314 68.868 0.205 0.000 1.000 121 T HN 0.660 nan 8.240 nan 0.000 0.550 122 T N 4.226 118.896 114.554 0.195 0.000 3.705 122 T HA 0.340 4.690 4.350 0.000 0.000 0.342 122 T C -2.828 171.822 174.700 -0.083 0.000 1.043 122 T CA -0.940 61.208 62.100 0.081 0.000 1.071 122 T CB 1.902 70.844 68.868 0.124 0.000 1.124 122 T HN 0.349 nan 8.240 nan 0.000 0.467 123 P HA 0.276 nan 4.420 nan 0.000 0.272 123 P C -2.711 174.500 177.300 -0.147 0.000 1.223 123 P CA -1.377 61.548 63.100 -0.292 0.000 0.784 123 P CB -0.107 31.508 31.700 -0.140 0.000 0.923 124 P HA 0.126 nan 4.420 nan 0.000 0.282 124 P C -0.608 176.662 177.300 -0.050 0.000 1.249 124 P CA -0.208 62.920 63.100 0.047 0.000 0.806 124 P CB 0.655 32.394 31.700 0.065 0.000 0.984 125 S N 1.311 116.966 115.700 -0.075 0.000 2.422 125 S HA 0.318 4.788 4.470 0.000 0.000 0.298 125 S C 0.191 174.465 174.600 -0.543 0.000 1.118 125 S CA -0.583 57.434 58.200 -0.305 0.000 1.083 125 S CB 0.399 63.446 63.200 -0.254 0.000 0.971 125 S HN 0.210 nan 8.310 nan 0.000 0.478 126 V N 4.846 124.430 119.914 -0.550 0.000 2.427 126 V HA 0.520 4.640 4.120 0.000 0.000 0.286 126 V C -1.069 174.722 176.094 -0.505 0.000 1.034 126 V CA -0.610 61.438 62.300 -0.420 0.000 0.893 126 V CB 0.226 31.933 31.823 -0.193 0.000 0.982 126 V HN 0.756 nan 8.190 nan 0.000 0.452 127 Y N 4.054 124.394 120.300 0.066 0.000 2.553 127 Y HA 0.625 5.175 4.550 0.000 0.000 0.347 127 Y C -2.541 173.415 175.900 0.093 0.000 1.019 127 Y CA -2.995 55.147 58.100 0.071 0.000 1.032 127 Y CB 1.862 40.364 38.460 0.068 0.000 1.284 127 Y HN 0.425 nan 8.280 nan 0.000 0.466 128 P HA 0.398 nan 4.420 nan 0.000 0.276 128 P C -0.875 176.544 177.300 0.198 0.000 1.261 128 P CA -0.353 62.879 63.100 0.220 0.000 0.800 128 P CB 0.857 32.677 31.700 0.201 0.000 1.066 129 L N 0.196 121.522 121.223 0.172 0.000 2.457 129 L HA 0.483 4.823 4.340 0.000 0.000 0.259 129 L C -0.421 176.486 176.870 0.061 0.000 1.377 129 L CA -0.515 54.396 54.840 0.117 0.000 0.887 129 L CB 0.824 42.953 42.059 0.117 0.000 1.085 129 L HN 0.368 nan 8.230 nan 0.000 0.509 130 A N 2.170 125.048 122.820 0.095 0.000 2.303 130 A HA 0.888 5.208 4.320 0.000 0.000 0.317 130 A C -2.258 175.376 177.584 0.084 0.000 1.149 130 A CA -1.195 50.903 52.037 0.101 0.000 0.822 130 A CB 0.353 19.529 19.000 0.293 0.000 1.131 130 A HN 0.333 nan 8.150 nan 0.000 0.493 131 P HA 0.242 nan 4.420 nan 0.000 0.271 131 P C 0.372 177.722 177.300 0.083 0.000 1.233 131 P CA 0.194 63.331 63.100 0.062 0.000 0.795 131 P CB 0.348 32.094 31.700 0.076 0.000 0.936 132 G N -0.583 108.252 108.800 0.059 0.000 2.377 132 G HA2 0.240 4.200 3.960 0.000 0.000 0.299 132 G HA3 0.240 4.200 3.960 0.000 0.000 0.299 132 G C 1.083 176.016 174.900 0.056 0.000 1.150 132 G CA -0.169 44.963 45.100 0.053 0.000 0.847 132 G HN 0.453 nan 8.290 nan 0.000 0.501 133 S N 1.426 117.157 115.700 0.051 0.000 2.413 133 S HA -0.221 4.249 4.470 0.000 0.000 0.237 133 S C 2.303 176.926 174.600 0.037 0.000 1.044 133 S CA 2.192 60.419 58.200 0.045 0.000 1.024 133 S CB -0.187 63.033 63.200 0.034 0.000 0.829 133 S HN 0.961 nan 8.310 nan 0.000 0.475 134 A N -0.305 122.534 122.820 0.031 0.000 2.275 134 A HA 0.694 5.014 4.320 0.000 0.000 0.212 134 A C 0.842 178.442 177.584 0.026 0.000 1.201 134 A CA 0.420 52.472 52.037 0.025 0.000 0.843 134 A CB -0.289 18.723 19.000 0.019 0.000 0.873 134 A HN 0.618 nan 8.150 nan 0.000 0.492 135 A N 2.057 124.897 122.820 0.033 0.000 2.437 135 A HA 0.461 4.781 4.320 0.000 0.000 0.303 135 A C 0.724 178.329 177.584 0.034 0.000 1.324 135 A CA -0.586 51.470 52.037 0.031 0.000 0.983 135 A CB -0.172 18.848 19.000 0.033 0.000 1.142 135 A HN 0.567 nan 8.150 nan 0.000 0.541 136 Q N 1.834 121.650 119.800 0.027 0.000 2.474 136 Q HA 0.223 4.563 4.340 0.000 0.000 0.256 136 Q C -0.106 175.910 176.000 0.028 0.000 1.048 136 Q CA 0.514 56.333 55.803 0.027 0.000 0.922 136 Q CB 0.300 29.049 28.738 0.019 0.000 1.288 136 Q HN 0.560 nan 8.270 nan 0.000 0.484 137 T N 0.447 115.019 114.554 0.031 0.000 2.893 137 T HA 0.419 4.769 4.350 0.000 0.000 0.291 137 T C -0.361 174.352 174.700 0.022 0.000 1.028 137 T CA -0.699 61.419 62.100 0.030 0.000 0.995 137 T CB 1.459 70.358 68.868 0.051 0.000 1.051 137 T HN 0.656 nan 8.240 nan 0.000 0.470 138 N N 0.545 119.253 118.700 0.014 0.000 2.592 138 N HA 0.183 4.923 4.740 0.000 0.000 0.290 138 N C 1.501 177.018 175.510 0.012 0.000 1.364 138 N CA 0.121 53.177 53.050 0.010 0.000 0.878 138 N CB 0.511 39.000 38.487 0.002 0.000 1.104 138 N HN 0.753 nan 8.380 nan 0.000 0.485 139 S N -0.454 115.250 115.700 0.006 0.000 2.562 139 S HA 0.168 4.638 4.470 0.000 0.000 0.221 139 S C 0.523 175.124 174.600 0.001 0.000 0.975 139 S CA 0.460 58.663 58.200 0.006 0.000 0.918 139 S CB 0.131 63.333 63.200 0.002 0.000 0.772 139 S HN 0.295 nan 8.310 nan 0.000 0.531 140 M N 1.157 120.752 119.600 -0.009 0.000 2.572 140 M HA 0.625 5.105 4.480 0.000 0.000 0.299 140 M C -0.932 175.345 176.300 -0.038 0.000 1.205 140 M CA -0.905 54.377 55.300 -0.030 0.000 0.876 140 M CB 1.806 34.377 32.600 -0.048 0.000 1.728 140 M HN 0.013 nan 8.290 nan 0.000 0.458 141 V N 0.755 120.625 119.914 -0.074 0.000 2.962 141 V HA 0.790 4.910 4.120 0.000 0.000 0.313 141 V C -1.000 174.968 176.094 -0.210 0.000 1.099 141 V CA -0.126 62.107 62.300 -0.111 0.000 0.971 141 V CB 2.556 34.325 31.823 -0.089 0.000 1.028 141 V HN 0.960 nan 8.190 nan 0.000 0.430 142 T N 6.947 121.368 114.554 -0.220 0.000 2.807 142 T HA 0.714 5.064 4.350 0.000 0.000 0.279 142 T C -0.539 173.967 174.700 -0.323 0.000 0.993 142 T CA -0.212 61.732 62.100 -0.261 0.000 0.970 142 T CB 1.198 69.970 68.868 -0.160 0.000 0.950 142 T HN 0.563 nan 8.240 nan 0.000 0.441 143 L N 1.207 122.183 121.223 -0.410 0.000 2.171 143 L HA 1.018 5.358 4.340 0.000 0.000 0.253 143 L C 0.487 177.183 176.870 -0.290 0.000 1.054 143 L CA -1.123 53.487 54.840 -0.383 0.000 0.927 143 L CB 1.994 43.721 42.059 -0.553 0.000 1.513 143 L HN 0.862 nan 8.230 nan 0.000 0.471 144 G N -0.828 107.924 108.800 -0.080 0.000 2.316 144 G HA2 0.465 4.425 3.960 0.000 0.000 0.296 144 G HA3 0.465 4.425 3.960 0.000 0.000 0.296 144 G C -1.848 173.321 174.900 0.448 0.000 1.399 144 G CA -0.291 44.919 45.100 0.184 0.000 0.833 144 G HN 0.910 nan 8.290 nan 0.000 0.565 145 c N -0.909 117.994 118.600 0.505 0.000 2.712 145 c HA 0.865 5.435 4.570 0.000 0.000 0.308 145 c C -0.513 173.719 174.090 0.237 0.000 1.201 145 c CA -1.212 55.298 56.329 0.301 0.000 1.554 145 c CB 0.737 43.337 42.510 0.150 0.000 2.117 145 c HN 1.309 nan 8.230 nan 0.000 0.480 146 L N 3.092 124.435 121.223 0.199 0.000 2.262 146 L HA 0.751 5.091 4.340 0.000 0.000 0.288 146 L C -0.572 176.366 176.870 0.113 0.000 1.035 146 L CA -0.177 54.779 54.840 0.193 0.000 0.820 146 L CB 0.974 43.185 42.059 0.254 0.000 1.204 146 L HN 0.701 nan 8.230 nan 0.000 0.424 147 V N 6.262 126.263 119.914 0.145 0.000 2.347 147 V HA 0.607 4.727 4.120 0.000 0.000 0.280 147 V C -0.077 176.156 176.094 0.232 0.000 1.021 147 V CA -0.522 61.870 62.300 0.153 0.000 0.847 147 V CB 0.933 32.876 31.823 0.199 0.000 0.990 147 V HN 0.903 nan 8.190 nan 0.000 0.444 148 K N 2.510 123.007 120.400 0.161 0.000 2.533 148 K HA 0.782 5.102 4.320 0.000 0.000 0.272 148 K C 0.381 177.028 176.600 0.079 0.000 0.985 148 K CA -0.392 55.957 56.287 0.103 0.000 0.876 148 K CB 2.064 34.626 32.500 0.104 0.000 1.452 148 K HN 0.964 nan 8.250 nan 0.000 0.439 149 G N 0.601 109.399 108.800 -0.004 0.000 2.160 149 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 149 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 149 G C -0.543 174.405 174.900 0.081 0.000 1.022 149 G CA 0.967 46.078 45.100 0.019 0.000 0.741 149 G HN 0.782 nan 8.290 nan 0.000 0.508 150 Y N -1.809 118.565 120.300 0.123 0.000 2.534 150 Y HA 0.878 5.428 4.550 0.000 0.000 0.329 150 Y C -0.433 175.693 175.900 0.377 0.000 1.154 150 Y CA -3.418 54.757 58.100 0.124 0.000 1.192 150 Y CB 1.340 39.813 38.460 0.022 0.000 1.275 150 Y HN 0.466 nan 8.280 nan 0.000 0.491 151 F N 3.069 123.298 119.950 0.464 0.000 2.669 151 F HA 0.545 5.072 4.527 0.000 0.000 0.315 151 F C -3.026 173.032 175.800 0.430 0.000 1.109 151 F CA -1.770 56.510 58.000 0.466 0.000 1.028 151 F CB 2.114 41.259 39.000 0.242 0.000 1.287 151 F HN 0.492 nan 8.300 nan 0.000 0.452 152 P HA 0.270 nan 4.420 nan 0.000 0.321 152 P C -0.987 176.199 177.300 -0.191 0.000 1.304 152 P CA -0.231 62.398 63.100 -0.786 0.000 0.759 152 P CB 1.265 32.446 31.700 -0.865 0.000 1.385 153 E N 0.106 120.089 120.200 -0.363 0.000 2.371 153 E HA 0.280 4.630 4.350 0.000 0.000 0.257 153 E C -1.800 174.618 176.600 -0.304 0.000 1.134 153 E CA -1.075 55.132 56.400 -0.323 0.000 0.919 153 E CB 0.156 29.568 29.700 -0.480 0.000 1.025 153 E HN 0.432 nan 8.360 nan 0.000 0.438 154 P HA 0.376 nan 4.420 nan 0.000 0.321 154 P C -1.092 175.978 177.300 -0.384 0.000 1.277 154 P CA -0.552 62.383 63.100 -0.275 0.000 0.839 154 P CB 1.475 33.055 31.700 -0.200 0.000 1.352 155 V N -4.544 115.178 119.914 -0.320 0.000 2.841 155 V HA 0.677 4.797 4.120 0.000 0.000 0.310 155 V C -0.763 175.219 176.094 -0.188 0.000 1.090 155 V CA -0.466 61.636 62.300 -0.330 0.000 0.930 155 V CB 1.385 32.926 31.823 -0.470 0.000 1.014 155 V HN 0.437 nan 8.190 nan 0.000 0.425 156 T N 3.995 118.454 114.554 -0.158 0.000 2.821 156 T HA 0.583 4.933 4.350 0.000 0.000 0.307 156 T C -0.272 174.360 174.700 -0.113 0.000 1.034 156 T CA -0.279 61.755 62.100 -0.110 0.000 0.953 156 T CB 1.056 69.867 68.868 -0.095 0.000 0.968 156 T HN 0.727 nan 8.240 nan 0.000 0.462 157 V N 4.876 124.732 119.914 -0.096 0.000 2.394 157 V HA 0.648 4.768 4.120 0.000 0.000 0.282 157 V C 0.658 176.664 176.094 -0.148 0.000 1.031 157 V CA -0.692 61.520 62.300 -0.147 0.000 0.881 157 V CB 1.267 33.027 31.823 -0.106 0.000 0.982 157 V HN 1.044 nan 8.190 nan 0.000 0.451 158 T N 0.547 114.949 114.554 -0.254 0.000 2.916 158 T HA 0.671 5.021 4.350 0.000 0.000 0.292 158 T C -1.361 173.106 174.700 -0.388 0.000 1.055 158 T CA -0.730 61.266 62.100 -0.173 0.000 1.009 158 T CB 1.670 70.487 68.868 -0.086 0.000 1.118 158 T HN 0.449 nan 8.240 nan 0.000 0.497 159 W N 1.573 122.863 121.300 -0.017 0.000 2.362 159 W HA 0.539 5.199 4.660 0.000 0.000 0.316 159 W C 0.003 176.518 176.519 -0.007 0.000 1.024 159 W CA -0.415 56.921 57.345 -0.014 0.000 1.270 159 W CB 0.541 29.984 29.460 -0.028 0.000 1.273 159 W HN 0.816 nan 8.180 nan 0.000 0.424 160 N N 2.072 120.847 118.700 0.125 0.000 2.756 160 N HA -0.223 4.517 4.740 0.000 0.000 0.248 160 N C 0.121 175.662 175.510 0.052 0.000 1.062 160 N CA 1.480 54.586 53.050 0.093 0.000 0.696 160 N CB -1.728 36.837 38.487 0.129 0.000 0.946 160 N HN 0.492 nan 8.380 nan 0.000 0.548 161 S N -2.602 113.104 115.700 0.010 0.000 3.641 161 S HA -0.138 4.332 4.470 0.000 0.000 0.346 161 S C 1.444 176.054 174.600 0.016 0.000 1.074 161 S CA 1.788 59.987 58.200 -0.002 0.000 1.026 161 S CB -1.623 61.578 63.200 0.001 0.000 0.908 161 S HN 1.732 nan 8.310 nan 0.000 0.479 162 G N -0.025 108.797 108.800 0.037 0.000 2.225 162 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 162 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 162 G C 0.857 175.789 174.900 0.054 0.000 0.988 162 G CA 0.793 45.921 45.100 0.047 0.000 0.625 162 G HN 1.812 nan 8.290 nan 0.000 0.527 163 S N -0.891 114.842 115.700 0.055 0.000 2.603 163 S HA 0.398 4.868 4.470 0.000 0.000 0.229 163 S C 1.384 176.017 174.600 0.055 0.000 0.972 163 S CA 1.337 59.566 58.200 0.048 0.000 0.935 163 S CB 0.252 63.479 63.200 0.044 0.000 0.769 163 S HN 0.835 nan 8.310 nan 0.000 0.536 164 L N 1.589 122.859 121.223 0.079 0.000 3.229 164 L HA 0.402 4.743 4.340 0.000 0.000 0.286 164 L C 1.648 178.547 176.870 0.049 0.000 1.239 164 L CA 0.308 55.187 54.840 0.065 0.000 1.035 164 L CB -0.072 42.046 42.059 0.099 0.000 1.408 164 L HN 0.347 nan 8.230 nan 0.000 0.593 165 S N -1.962 113.772 115.700 0.056 0.000 2.409 165 S HA -0.205 4.265 4.470 0.000 0.000 0.237 165 S C 1.306 175.906 174.600 -0.000 0.000 1.060 165 S CA 1.349 59.576 58.200 0.045 0.000 1.052 165 S CB -0.715 62.507 63.200 0.036 0.000 0.871 165 S HN 0.498 nan 8.310 nan 0.000 0.465 166 S N 0.706 116.395 115.700 -0.019 0.000 2.549 166 S HA 0.452 4.922 4.470 0.000 0.000 0.283 166 S C 1.232 175.771 174.600 -0.102 0.000 1.320 166 S CA 0.305 58.478 58.200 -0.045 0.000 1.058 166 S CB 0.052 63.231 63.200 -0.034 0.000 0.882 166 S HN 1.487 nan 8.310 nan 0.000 0.498 167 G N 2.579 111.298 108.800 -0.135 0.000 2.160 167 G HA2 -0.193 3.768 3.960 0.000 0.000 0.251 167 G HA3 -0.193 3.768 3.960 0.000 0.000 0.251 167 G C -0.081 174.592 174.900 -0.378 0.000 1.008 167 G CA 0.210 45.164 45.100 -0.244 0.000 0.724 167 G HN 0.925 nan 8.290 nan 0.000 0.514 168 V N -0.027 119.717 119.914 -0.284 0.000 2.630 168 V HA 0.715 4.835 4.120 0.000 0.000 0.305 168 V C 0.123 176.129 176.094 -0.146 0.000 1.046 168 V CA -0.749 61.389 62.300 -0.270 0.000 0.934 168 V CB 1.820 33.605 31.823 -0.063 0.000 1.003 168 V HN 0.420 nan 8.190 nan 0.000 0.451 169 H N 1.108 120.064 119.070 -0.190 0.000 2.877 169 H HA 0.507 5.064 4.556 0.000 0.000 0.347 169 H C -0.980 174.130 175.328 -0.364 0.000 1.042 169 H CA -0.657 55.189 56.048 -0.337 0.000 1.276 169 H CB 2.091 31.543 29.762 -0.517 0.000 1.681 169 H HN 0.605 nan 8.280 nan 0.000 0.521 170 T N 4.352 118.772 114.554 -0.222 0.000 2.991 170 T HA 0.210 4.560 4.350 0.000 0.000 0.347 170 T C -0.252 174.334 174.700 -0.190 0.000 1.122 170 T CA -0.723 61.307 62.100 -0.116 0.000 1.062 170 T CB -0.179 68.708 68.868 0.032 0.000 1.043 170 T HN 0.217 nan 8.240 nan 0.000 0.491 171 F N 3.030 123.045 119.950 0.108 0.000 2.553 171 F HA 0.292 4.819 4.527 0.000 0.000 0.356 171 F C -1.653 174.195 175.800 0.080 0.000 1.142 171 F CA -1.945 56.100 58.000 0.075 0.000 1.322 171 F CB -0.348 38.697 39.000 0.075 0.000 1.126 171 F HN 0.283 nan 8.300 nan 0.000 0.599 172 P HA 0.160 nan 4.420 nan 0.000 0.268 172 P C -0.752 176.661 177.300 0.189 0.000 1.205 172 P CA -0.158 63.038 63.100 0.161 0.000 0.771 172 P CB 0.547 32.325 31.700 0.130 0.000 0.858 173 A N 2.678 125.605 122.820 0.178 0.000 2.346 173 A HA 0.464 4.784 4.320 0.000 0.000 0.252 173 A C -0.037 177.681 177.584 0.223 0.000 1.089 173 A CA -0.143 52.025 52.037 0.219 0.000 0.797 173 A CB 0.034 19.182 19.000 0.247 0.000 1.047 173 A HN 0.472 nan 8.150 nan 0.000 0.494 174 V N 0.016 120.053 119.914 0.205 0.000 2.483 174 V HA 0.666 4.786 4.120 0.000 0.000 0.297 174 V C -0.555 175.583 176.094 0.074 0.000 1.027 174 V CA -0.910 61.473 62.300 0.138 0.000 0.855 174 V CB 0.958 32.824 31.823 0.071 0.000 0.995 174 V HN 0.933 nan 8.190 nan 0.000 0.424 175 L N 4.023 125.249 121.223 0.006 0.000 2.350 175 L HA 0.709 5.049 4.340 0.000 0.000 0.275 175 L C -0.185 176.577 176.870 -0.179 0.000 1.099 175 L CA 0.662 55.331 54.840 -0.286 0.000 0.808 175 L CB 1.152 43.003 42.059 -0.347 0.000 1.149 175 L HN 1.077 nan 8.230 nan 0.000 0.442 176 Q N 2.979 122.648 119.800 -0.219 0.000 2.430 176 Q HA 0.251 4.591 4.340 0.000 0.000 0.253 176 Q C -0.617 175.297 176.000 -0.143 0.000 0.945 176 Q CA -0.056 55.666 55.803 -0.135 0.000 0.964 176 Q CB 1.462 30.147 28.738 -0.088 0.000 1.460 176 Q HN 0.802 nan 8.270 nan 0.000 0.428 177 S N 3.343 118.970 115.700 -0.121 0.000 3.549 177 S HA -0.183 4.287 4.470 0.000 0.000 0.366 177 S C -0.528 173.972 174.600 -0.167 0.000 1.012 177 S CA 1.359 59.487 58.200 -0.119 0.000 1.141 177 S CB -1.256 61.890 63.200 -0.089 0.000 0.910 177 S HN 0.947 nan 8.310 nan 0.000 0.471 178 D N -1.200 119.068 120.400 -0.221 0.000 2.800 178 D HA -0.179 4.461 4.640 0.000 0.000 0.232 178 D C -0.391 175.740 176.300 -0.281 0.000 1.137 178 D CA 1.335 55.132 54.000 -0.339 0.000 0.718 178 D CB -1.463 39.088 40.800 -0.415 0.000 1.084 178 D HN 0.707 nan 8.370 nan 0.000 0.432 179 L N 0.309 121.402 121.223 -0.217 0.000 2.596 179 L HA 0.307 4.647 4.340 0.000 0.000 0.265 179 L C -0.294 176.422 176.870 -0.257 0.000 0.962 179 L CA -0.980 53.783 54.840 -0.129 0.000 0.891 179 L CB 1.136 43.141 42.059 -0.090 0.000 1.248 179 L HN -0.131 nan 8.230 nan 0.000 0.410 180 Y N 1.273 121.432 120.300 -0.236 0.000 2.299 180 Y HA 0.538 5.088 4.550 0.000 0.000 0.335 180 Y C 0.739 176.268 175.900 -0.620 0.000 1.287 180 Y CA 0.150 57.990 58.100 -0.432 0.000 1.424 180 Y CB 1.441 39.571 38.460 -0.549 0.000 1.326 180 Y HN 0.371 nan 8.280 nan 0.000 0.567 181 T N 3.155 117.620 114.554 -0.150 0.000 3.105 181 T HA 0.573 4.923 4.350 0.000 0.000 0.321 181 T C -1.618 173.158 174.700 0.127 0.000 1.135 181 T CA -0.771 61.308 62.100 -0.034 0.000 1.053 181 T CB 1.053 69.924 68.868 0.005 0.000 1.133 181 T HN 0.523 nan 8.240 nan 0.000 0.463 182 L N -0.301 121.058 121.223 0.227 0.000 2.479 182 L HA 1.040 5.380 4.340 0.000 0.000 0.255 182 L C -0.873 176.157 176.870 0.266 0.000 1.026 182 L CA -0.664 54.331 54.840 0.258 0.000 0.842 182 L CB 1.959 44.195 42.059 0.296 0.000 1.444 182 L HN 0.490 nan 8.230 nan 0.000 0.409 183 S N 0.017 115.911 115.700 0.323 0.000 2.548 183 S HA 0.831 5.301 4.470 0.000 0.000 0.286 183 S C -1.084 173.803 174.600 0.478 0.000 1.098 183 S CA -0.563 57.850 58.200 0.355 0.000 0.930 183 S CB 1.812 65.184 63.200 0.288 0.000 1.070 183 S HN 0.898 nan 8.310 nan 0.000 0.480 184 S N 1.310 117.260 115.700 0.418 0.000 2.536 184 S HA 0.827 5.297 4.470 0.000 0.000 0.298 184 S C -0.744 174.083 174.600 0.378 0.000 1.083 184 S CA -0.498 57.947 58.200 0.408 0.000 0.995 184 S CB 1.249 64.751 63.200 0.502 0.000 1.058 184 S HN 0.830 nan 8.310 nan 0.000 0.488 185 S N 2.163 117.951 115.700 0.147 0.000 2.599 185 S HA 0.871 5.341 4.470 0.000 0.000 0.287 185 S C -1.114 173.173 174.600 -0.521 0.000 1.105 185 S CA -0.632 57.502 58.200 -0.110 0.000 0.899 185 S CB 1.531 64.766 63.200 0.058 0.000 1.100 185 S HN 1.125 nan 8.310 nan 0.000 0.482 186 V N 1.025 120.516 119.914 -0.706 0.000 3.012 186 V HA 0.808 4.928 4.120 0.000 0.000 0.307 186 V C -1.471 174.298 176.094 -0.542 0.000 1.166 186 V CA -0.146 61.675 62.300 -0.797 0.000 0.974 186 V CB 2.327 33.363 31.823 -1.311 0.000 1.040 186 V HN 1.140 nan 8.190 nan 0.000 0.428 187 T N 5.136 119.437 114.554 -0.422 0.000 2.985 187 T HA 0.561 4.911 4.350 0.000 0.000 0.315 187 T C -0.653 173.910 174.700 -0.229 0.000 1.001 187 T CA -0.192 61.726 62.100 -0.302 0.000 1.016 187 T CB 1.079 69.799 68.868 -0.246 0.000 0.993 187 T HN 1.149 nan 8.240 nan 0.000 0.454 188 V N 1.635 121.425 119.914 -0.206 0.000 2.994 188 V HA 0.822 4.942 4.120 0.000 0.000 0.318 188 V C -2.968 173.087 176.094 -0.066 0.000 1.085 188 V CA -3.485 58.743 62.300 -0.120 0.000 0.998 188 V CB 1.404 33.168 31.823 -0.098 0.000 1.063 188 V HN 0.394 nan 8.190 nan 0.000 0.447 189 P HA 0.099 nan 4.420 nan 0.000 0.261 189 P C 1.123 178.446 177.300 0.039 0.000 1.183 189 P CA 0.816 63.918 63.100 0.003 0.000 0.761 189 P CB 0.790 32.498 31.700 0.014 0.000 0.785 190 S N 2.497 118.219 115.700 0.038 0.000 2.380 190 S HA -0.254 4.216 4.470 0.000 0.000 0.229 190 S C 1.786 176.459 174.600 0.122 0.000 1.043 190 S CA 1.991 60.241 58.200 0.084 0.000 1.038 190 S CB -1.549 61.688 63.200 0.060 0.000 0.872 190 S HN 0.528 nan 8.310 nan 0.000 0.456 191 S N 1.974 117.722 115.700 0.079 0.000 2.481 191 S HA -0.013 4.457 4.470 0.000 0.000 0.231 191 S C 1.817 176.465 174.600 0.080 0.000 0.996 191 S CA 0.816 59.058 58.200 0.069 0.000 0.942 191 S CB -0.759 62.466 63.200 0.041 0.000 0.768 191 S HN 0.844 nan 8.310 nan 0.000 0.520 192 S N -1.207 114.556 115.700 0.104 0.000 2.593 192 S HA 0.199 4.669 4.470 0.000 0.000 0.217 192 S C -0.258 174.463 174.600 0.201 0.000 0.966 192 S CA -0.769 57.500 58.200 0.114 0.000 0.914 192 S CB -0.484 62.770 63.200 0.091 0.000 0.776 192 S HN 0.718 nan 8.310 nan 0.000 0.523 193 W N 2.538 123.838 121.300 -0.001 0.000 2.915 193 W HA 0.571 5.231 4.660 0.000 0.000 0.337 193 W C -2.682 173.842 176.519 0.007 0.000 1.102 193 W CA -1.994 55.354 57.345 0.005 0.000 1.224 193 W CB 1.847 31.307 29.460 -0.001 0.000 1.416 193 W HN -0.152 nan 8.180 nan 0.000 0.503 194 P HA 0.069 nan 4.420 nan 0.000 0.254 194 P C 0.638 177.762 177.300 -0.293 0.000 1.494 194 P CA 0.259 62.796 63.100 -0.938 0.000 0.961 194 P CB 0.387 31.297 31.700 -1.317 0.000 1.493 195 S N 0.565 116.187 115.700 -0.130 0.000 2.365 195 S HA -0.168 4.302 4.470 0.000 0.000 0.225 195 S C 0.782 175.378 174.600 -0.007 0.000 1.039 195 S CA 1.284 59.453 58.200 -0.053 0.000 1.033 195 S CB -0.525 62.669 63.200 -0.011 0.000 0.887 195 S HN 0.451 nan 8.310 nan 0.000 0.447 196 E N 1.445 121.677 120.200 0.052 0.000 2.145 196 E HA 0.347 4.697 4.350 0.000 0.000 0.270 196 E C -0.810 175.886 176.600 0.160 0.000 0.906 196 E CA -0.361 56.094 56.400 0.091 0.000 0.761 196 E CB 1.225 30.984 29.700 0.099 0.000 1.116 196 E HN -0.011 nan 8.360 nan 0.000 0.408 197 T N 1.652 116.284 114.554 0.130 0.000 2.934 197 T HA 0.029 4.379 4.350 0.000 0.000 0.321 197 T C -0.105 174.739 174.700 0.239 0.000 1.080 197 T CA 0.220 62.427 62.100 0.179 0.000 1.132 197 T CB 0.326 69.265 68.868 0.119 0.000 1.039 197 T HN 0.131 nan 8.240 nan 0.000 0.543 198 V N 4.395 124.497 119.914 0.312 0.000 2.445 198 V HA 0.311 4.431 4.120 0.000 0.000 0.283 198 V C 0.162 176.458 176.094 0.336 0.000 1.014 198 V CA -0.751 61.733 62.300 0.307 0.000 0.852 198 V CB 1.784 33.751 31.823 0.240 0.000 1.021 198 V HN 1.018 nan 8.190 nan 0.000 0.435 199 T N 2.551 117.262 114.554 0.262 0.000 2.952 199 T HA 0.428 4.778 4.350 0.000 0.000 0.286 199 T C -0.331 174.339 174.700 -0.050 0.000 1.024 199 T CA -0.443 61.740 62.100 0.139 0.000 1.029 199 T CB 1.828 70.729 68.868 0.054 0.000 1.094 199 T HN 0.754 nan 8.240 nan 0.000 0.515 200 c N 3.079 121.487 118.600 -0.321 0.000 2.291 200 c HA 0.583 5.153 4.570 0.000 0.000 0.322 200 c C -0.478 173.317 174.090 -0.492 0.000 1.205 200 c CA -1.001 54.811 56.329 -0.861 0.000 1.495 200 c CB -1.787 40.120 42.510 -1.005 0.000 2.127 200 c HN 0.871 nan 8.230 nan 0.000 0.452 201 N N 3.560 121.986 118.700 -0.457 0.000 2.419 201 N HA 0.553 5.293 4.740 0.000 0.000 0.264 201 N C -0.964 174.385 175.510 -0.268 0.000 1.031 201 N CA -0.353 52.535 53.050 -0.270 0.000 0.951 201 N CB 1.609 39.983 38.487 -0.188 0.000 1.101 201 N HN 0.543 nan 8.380 nan 0.000 0.488 202 V N 1.350 121.146 119.914 -0.197 0.000 2.443 202 V HA 0.713 4.833 4.120 0.000 0.000 0.293 202 V C -0.451 175.571 176.094 -0.119 0.000 1.021 202 V CA -0.826 61.375 62.300 -0.166 0.000 0.848 202 V CB 1.316 33.046 31.823 -0.155 0.000 0.998 202 V HN 0.782 nan 8.190 nan 0.000 0.424 203 A N 3.315 126.067 122.820 -0.113 0.000 2.318 203 A HA 0.681 5.001 4.320 0.000 0.000 0.324 203 A C -0.527 177.005 177.584 -0.087 0.000 1.170 203 A CA -0.445 51.541 52.037 -0.085 0.000 0.810 203 A CB 0.663 19.611 19.000 -0.086 0.000 1.198 203 A HN 0.925 nan 8.150 nan 0.000 0.484 204 H N 4.799 123.777 119.070 -0.152 0.000 2.530 204 H HA 0.288 4.844 4.556 0.000 0.000 0.246 204 H C -2.264 172.995 175.328 -0.117 0.000 1.346 204 H CA -1.724 54.217 56.048 -0.179 0.000 1.424 204 H CB 1.174 30.823 29.762 -0.187 0.000 1.445 204 H HN 0.355 nan 8.280 nan 0.000 0.511 205 P HA -0.194 nan 4.420 nan 0.000 0.218 205 P C 1.362 178.563 177.300 -0.166 0.000 1.154 205 P CA 2.122 65.110 63.100 -0.187 0.000 0.872 205 P CB 0.147 31.732 31.700 -0.192 0.000 0.790 206 A N -0.740 121.880 122.820 -0.333 0.000 2.178 206 A HA -0.118 4.202 4.320 0.000 0.000 0.218 206 A C 1.902 179.539 177.584 0.088 0.000 1.157 206 A CA 2.005 53.960 52.037 -0.137 0.000 0.689 206 A CB -1.019 17.872 19.000 -0.182 0.000 0.787 206 A HN 0.378 nan 8.150 nan 0.000 0.465 207 S N -3.347 112.480 115.700 0.212 0.000 2.787 207 S HA 0.280 4.750 4.470 0.000 0.000 0.255 207 S C 0.393 175.060 174.600 0.112 0.000 1.051 207 S CA 0.714 59.034 58.200 0.201 0.000 1.124 207 S CB -0.270 63.071 63.200 0.234 0.000 1.104 207 S HN 0.771 nan 8.310 nan 0.000 0.623 208 S N 1.570 117.316 115.700 0.077 0.000 3.711 208 S HA -0.109 4.361 4.470 0.000 0.000 0.374 208 S C 0.075 174.694 174.600 0.033 0.000 0.969 208 S CA 0.929 59.149 58.200 0.034 0.000 1.198 208 S CB -2.453 60.760 63.200 0.022 0.000 0.903 208 S HN 1.399 nan 8.310 nan 0.000 0.493 209 T N -1.681 112.900 114.554 0.045 0.000 3.078 209 T HA 0.581 4.931 4.350 0.000 0.000 0.328 209 T C -0.961 173.741 174.700 0.002 0.000 0.987 209 T CA -0.846 61.265 62.100 0.018 0.000 1.049 209 T CB 1.526 70.399 68.868 0.009 0.000 1.011 209 T HN 0.399 nan 8.240 nan 0.000 0.463 210 K N 2.976 123.366 120.400 -0.017 0.000 2.156 210 K HA 0.721 5.041 4.320 0.000 0.000 0.271 210 K C -0.551 176.023 176.600 -0.043 0.000 0.995 210 K CA -0.802 55.463 56.287 -0.036 0.000 0.890 210 K CB 1.308 33.784 32.500 -0.039 0.000 1.073 210 K HN 0.714 nan 8.250 nan 0.000 0.454 211 V N 0.235 120.111 119.914 -0.062 0.000 2.851 211 V HA 0.493 4.613 4.120 0.000 0.000 0.307 211 V C -1.180 174.863 176.094 -0.085 0.000 1.129 211 V CA -1.015 61.247 62.300 -0.063 0.000 0.932 211 V CB 1.803 33.588 31.823 -0.064 0.000 1.024 211 V HN 0.726 nan 8.190 nan 0.000 0.426 212 D N 2.461 122.819 120.400 -0.070 0.000 2.487 212 D HA 0.772 5.412 4.640 0.000 0.000 0.262 212 D C -0.636 175.625 176.300 -0.064 0.000 1.130 212 D CA -0.376 53.573 54.000 -0.084 0.000 1.038 212 D CB 1.704 42.469 40.800 -0.058 0.000 1.142 212 D HN 0.717 nan 8.370 nan 0.000 0.575 213 K N 0.646 121.012 120.400 -0.056 0.000 2.589 213 K HA 0.135 4.455 4.320 0.000 0.000 0.298 213 K C -1.250 175.374 176.600 0.041 0.000 1.136 213 K CA -0.373 55.910 56.287 -0.006 0.000 1.020 213 K CB 0.756 33.248 32.500 -0.014 0.000 1.345 213 K HN 0.231 nan 8.250 nan 0.000 0.478 214 K N 4.082 124.528 120.400 0.076 0.000 2.436 214 K HA 0.243 4.563 4.320 0.000 0.000 0.275 214 K C -0.246 176.468 176.600 0.189 0.000 0.999 214 K CA -0.189 56.175 56.287 0.129 0.000 0.980 214 K CB 0.482 33.047 32.500 0.109 0.000 0.919 214 K HN 0.502 nan 8.250 nan 0.000 0.484 215 I N 6.645 127.383 120.570 0.280 0.000 2.412 215 I HA 0.111 4.281 4.170 0.000 0.000 0.279 215 I C -0.107 176.332 176.117 0.537 0.000 1.063 215 I CA -0.577 60.938 61.300 0.359 0.000 1.193 215 I CB 0.419 38.626 38.000 0.345 0.000 1.370 215 I HN 0.369 nan 8.210 nan 0.000 0.479 216 V N 5.392 125.532 119.914 0.376 0.000 2.975 216 V HA 0.734 4.854 4.120 0.000 0.000 0.318 216 V C -2.318 173.951 176.094 0.292 0.000 1.077 216 V CA -1.943 60.514 62.300 0.262 0.000 1.000 216 V CB 1.340 33.209 31.823 0.076 0.000 1.066 216 V HN 0.429 nan 8.190 nan 0.000 0.452 217 P HA 0.266 nan 4.420 nan 0.000 0.272 217 P C -0.621 176.733 177.300 0.091 0.000 1.230 217 P CA -0.364 62.803 63.100 0.111 0.000 0.788 217 P CB 0.536 32.133 31.700 -0.171 0.000 0.949 218 R N 1.355 121.923 120.500 0.113 0.000 2.643 218 R HA 0.080 4.420 4.340 0.000 0.000 0.270 218 R C 0.948 177.270 176.300 0.037 0.000 1.061 218 R CA -0.367 55.777 56.100 0.074 0.000 1.107 218 R CB -0.095 30.250 30.300 0.075 0.000 0.999 218 R HN 0.616 nan 8.270 nan 0.000 0.460 219 D N 0.000 120.416 120.400 0.027 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.007 54.000 0.012 0.000 0.868 219 D CB 0.000 40.808 40.800 0.013 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683