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 1kno_1_D DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISSGSSTIYY ADTVKGRFTI SRDNPKNTLF LQMTSLRSED TAMYYcARGD DATA SEQUENCE YYGSRGAYWG QGTLVTVSAA KXXTTAPSVY PLAPVCGDXX TTGSSVTLGc DATA SEQUENCE LVKGYFPEPV TLXTWXXXXN SGSLSSGXVH TFPAVLQSXX DLYTLSSSVT DATA SEQUENCE VTSSXTWPXS QSITXcNVAH PASSTKVDKK IEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.211 176.300 -0.148 0.000 2.045 1 D CA 0.000 53.944 54.000 -0.094 0.000 0.868 1 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 2 V N 2.046 121.801 119.914 -0.266 0.000 2.992 2 V HA 0.077 4.196 4.120 -0.000 0.000 0.294 2 V C -0.370 175.584 176.094 -0.233 0.000 1.254 2 V CA 1.081 63.200 62.300 -0.301 0.000 1.359 2 V CB 0.544 31.769 31.823 -0.996 0.000 0.914 2 V HN 0.658 nan 8.190 nan 0.000 0.519 3 K N 5.380 125.741 120.400 -0.065 0.000 2.592 3 K HA 0.391 4.710 4.320 -0.000 0.000 0.265 3 K C -2.135 174.477 176.600 0.020 0.000 1.006 3 K CA -0.818 55.448 56.287 -0.035 0.000 0.907 3 K CB 0.810 33.282 32.500 -0.047 0.000 1.309 3 K HN 0.540 nan 8.250 nan 0.000 0.452 4 L N 3.746 124.996 121.223 0.045 0.000 2.309 4 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 4 L C -0.429 176.454 176.870 0.021 0.000 1.036 4 L CA -0.935 53.927 54.840 0.037 0.000 0.806 4 L CB 1.544 43.638 42.059 0.059 0.000 1.220 4 L HN 0.385 nan 8.230 nan 0.000 0.429 5 V N 2.729 122.635 119.914 -0.013 0.000 2.439 5 V HA 0.276 4.396 4.120 -0.000 0.000 0.277 5 V C -0.123 175.975 176.094 0.006 0.000 1.008 5 V CA -0.833 61.467 62.300 -0.001 0.000 0.846 5 V CB 1.458 33.267 31.823 -0.024 0.000 1.031 5 V HN 0.736 nan 8.190 nan 0.000 0.441 6 E N 2.417 122.651 120.200 0.058 0.000 2.408 6 E HA 0.590 4.940 4.350 -0.000 0.000 0.259 6 E C 0.064 176.711 176.600 0.078 0.000 1.110 6 E CA 0.018 56.494 56.400 0.128 0.000 0.929 6 E CB 0.793 30.628 29.700 0.224 0.000 0.971 6 E HN 0.792 nan 8.360 nan 0.000 0.438 7 S N -0.163 115.587 115.700 0.084 0.000 2.240 7 S HA 0.532 5.001 4.470 -0.000 0.000 0.281 7 S C 0.032 174.639 174.600 0.012 0.000 0.842 7 S CA -0.537 57.681 58.200 0.029 0.000 0.942 7 S CB 0.294 63.497 63.200 0.005 0.000 1.241 7 S HN 0.825 nan 8.310 nan 0.000 0.407 8 G N 0.969 109.762 108.800 -0.011 0.000 4.665 8 G HA2 0.438 4.398 3.960 -0.000 0.000 0.219 8 G HA3 0.438 4.398 3.960 -0.000 0.000 0.219 8 G C 0.508 175.365 174.900 -0.072 0.000 0.664 8 G CA 0.270 45.345 45.100 -0.041 0.000 0.907 8 G HN 1.218 nan 8.290 nan 0.000 0.689 9 G N -0.345 108.421 108.800 -0.056 0.000 2.636 9 G HA2 0.654 4.614 3.960 -0.000 0.000 0.246 9 G HA3 0.654 4.614 3.960 -0.000 0.000 0.246 9 G C 0.492 175.361 174.900 -0.053 0.000 1.216 9 G CA 0.448 45.511 45.100 -0.062 0.000 0.854 9 G HN 1.382 nan 8.290 nan 0.000 0.572 10 G N -1.308 107.464 108.800 -0.046 0.000 2.320 10 G HA2 0.363 4.323 3.960 -0.000 0.000 0.297 10 G HA3 0.363 4.323 3.960 -0.000 0.000 0.297 10 G C -1.444 173.449 174.900 -0.012 0.000 1.344 10 G CA -0.917 44.164 45.100 -0.031 0.000 0.851 10 G HN 0.828 nan 8.290 nan 0.000 0.567 11 L N 0.515 121.746 121.223 0.012 0.000 2.305 11 L HA 0.693 5.032 4.340 -0.000 0.000 0.281 11 L C -0.323 176.575 176.870 0.047 0.000 1.085 11 L CA -0.784 54.090 54.840 0.057 0.000 0.813 11 L CB 1.195 43.317 42.059 0.104 0.000 1.157 11 L HN 0.441 nan 8.230 nan 0.000 0.436 12 V N 3.608 123.555 119.914 0.055 0.000 2.623 12 V HA 0.318 4.438 4.120 -0.000 0.000 0.304 12 V C -0.438 175.687 176.094 0.052 0.000 1.054 12 V CA -0.976 61.345 62.300 0.035 0.000 0.882 12 V CB 1.494 33.318 31.823 0.001 0.000 1.002 12 V HN 0.697 nan 8.190 nan 0.000 0.424 13 Q N 5.138 124.964 119.800 0.043 0.000 2.337 13 Q HA 0.220 4.560 4.340 -0.000 0.000 0.270 13 Q C -2.211 173.809 176.000 0.033 0.000 1.002 13 Q CA -1.373 54.455 55.803 0.040 0.000 0.888 13 Q CB 0.799 29.553 28.738 0.028 0.000 1.222 13 Q HN 0.480 nan 8.270 nan 0.000 0.400 14 P HA -0.173 nan 4.420 nan 0.000 0.267 14 P C 0.721 178.034 177.300 0.021 0.000 1.195 14 P CA 1.096 64.214 63.100 0.030 0.000 0.773 14 P CB 0.433 32.148 31.700 0.026 0.000 0.837 15 G N 0.654 109.466 108.800 0.020 0.000 2.347 15 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.247 15 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.247 15 G C 0.684 175.593 174.900 0.014 0.000 1.037 15 G CA 0.349 45.458 45.100 0.014 0.000 0.622 15 G HN 0.915 nan 8.290 nan 0.000 0.521 16 G N -0.340 108.469 108.800 0.014 0.000 2.631 16 G HA2 0.510 4.470 3.960 -0.000 0.000 0.271 16 G HA3 0.510 4.470 3.960 -0.000 0.000 0.271 16 G C 0.024 174.926 174.900 0.004 0.000 1.302 16 G CA 1.000 46.105 45.100 0.007 0.000 1.002 16 G HN 1.195 nan 8.290 nan 0.000 0.519 17 S N -1.004 114.689 115.700 -0.013 0.000 2.546 17 S HA 0.711 5.181 4.470 -0.000 0.000 0.274 17 S C -0.587 173.974 174.600 -0.064 0.000 1.121 17 S CA -0.730 57.451 58.200 -0.032 0.000 0.887 17 S CB 2.285 65.470 63.200 -0.024 0.000 1.094 17 S HN 0.506 nan 8.310 nan 0.000 0.474 18 R N 1.504 121.934 120.500 -0.116 0.000 2.795 18 R HA 0.492 4.832 4.340 -0.000 0.000 0.275 18 R C -1.246 174.941 176.300 -0.188 0.000 0.981 18 R CA -0.791 55.224 56.100 -0.142 0.000 0.917 18 R CB 2.072 32.266 30.300 -0.177 0.000 1.202 18 R HN 0.676 nan 8.270 nan 0.000 0.469 19 K N 3.749 124.067 120.400 -0.137 0.000 2.572 19 K HA 0.376 4.696 4.320 -0.000 0.000 0.244 19 K C -0.687 175.867 176.600 -0.075 0.000 0.965 19 K CA -0.415 55.807 56.287 -0.107 0.000 0.943 19 K CB 0.568 33.054 32.500 -0.023 0.000 1.154 19 K HN 0.418 nan 8.250 nan 0.000 0.447 20 L N 1.577 122.703 121.223 -0.163 0.000 2.456 20 L HA 0.480 4.820 4.340 -0.000 0.000 0.257 20 L C -0.041 176.860 176.870 0.051 0.000 1.162 20 L CA -0.840 53.940 54.840 -0.100 0.000 0.808 20 L CB 1.530 43.440 42.059 -0.247 0.000 1.136 20 L HN 0.509 nan 8.230 nan 0.000 0.466 21 S N -0.388 115.356 115.700 0.072 0.000 2.526 21 S HA 0.470 4.939 4.470 -0.000 0.000 0.293 21 S C -1.119 173.511 174.600 0.051 0.000 1.092 21 S CA -0.659 57.515 58.200 -0.044 0.000 0.980 21 S CB 1.880 65.016 63.200 -0.107 0.000 1.048 21 S HN 0.734 nan 8.310 nan 0.000 0.483 22 c N 3.290 121.851 118.600 -0.065 0.000 2.407 22 c HA 0.810 5.380 4.570 -0.000 0.000 0.328 22 c C 0.253 174.207 174.090 -0.226 0.000 1.137 22 c CA -0.447 55.831 56.329 -0.085 0.000 1.390 22 c CB -1.340 41.050 42.510 -0.200 0.000 1.989 22 c HN 0.989 nan 8.230 nan 0.000 0.432 23 A N 4.634 127.335 122.820 -0.198 0.000 2.331 23 A HA 0.823 5.143 4.320 -0.000 0.000 0.283 23 A C 0.240 177.679 177.584 -0.242 0.000 1.142 23 A CA 0.179 52.058 52.037 -0.262 0.000 0.812 23 A CB 0.625 19.511 19.000 -0.190 0.000 1.074 23 A HN 1.878 nan 8.150 nan 0.000 0.497 24 A N 1.849 124.438 122.820 -0.386 0.000 2.365 24 A HA 0.858 5.177 4.320 -0.000 0.000 0.318 24 A C -0.042 177.301 177.584 -0.401 0.000 1.091 24 A CA 0.084 51.926 52.037 -0.325 0.000 0.763 24 A CB 1.181 19.940 19.000 -0.401 0.000 1.248 24 A HN 2.216 nan 8.150 nan 0.000 0.442 25 S N 0.294 115.840 115.700 -0.257 0.000 2.533 25 S HA 0.674 5.144 4.470 -0.000 0.000 0.271 25 S C 0.204 174.737 174.600 -0.112 0.000 1.143 25 S CA 0.377 58.431 58.200 -0.243 0.000 0.891 25 S CB 1.162 64.270 63.200 -0.154 0.000 1.105 25 S HN 2.708 nan 8.310 nan 0.000 0.468 26 G N 1.039 109.771 108.800 -0.112 0.000 2.134 26 G HA2 0.048 4.007 3.960 -0.000 0.000 0.209 26 G HA3 0.048 4.007 3.960 -0.000 0.000 0.209 26 G C -0.288 174.708 174.900 0.161 0.000 0.993 26 G CA 0.272 45.377 45.100 0.009 0.000 0.669 26 G HN 2.114 nan 8.290 nan 0.000 0.519 27 F N -2.284 117.655 119.950 -0.018 0.000 2.744 27 F HA 0.620 5.147 4.527 -0.000 0.000 0.311 27 F C 0.057 175.940 175.800 0.138 0.000 1.144 27 F CA -0.856 57.175 58.000 0.052 0.000 0.938 27 F CB 0.286 39.268 39.000 -0.029 0.000 1.292 27 F HN 0.294 nan 8.300 nan 0.000 0.444 28 T N 1.146 115.911 114.554 0.351 0.000 3.462 28 T HA 0.068 4.418 4.350 -0.000 0.000 0.257 28 T C 0.867 175.812 174.700 0.408 0.000 1.015 28 T CA -0.166 62.094 62.100 0.266 0.000 1.135 28 T CB -0.752 68.272 68.868 0.259 0.000 1.061 28 T HN 0.617 nan 8.240 nan 0.000 0.772 29 F N 3.535 123.427 119.950 -0.096 0.000 2.085 29 F HA -0.254 4.273 4.527 -0.001 0.000 0.299 29 F C 2.214 178.132 175.800 0.198 0.000 1.096 29 F CA 1.959 59.950 58.000 -0.016 0.000 1.227 29 F CB -0.874 37.973 39.000 -0.255 0.000 0.983 29 F HN 0.513 nan 8.300 nan 0.000 0.482 30 S N -0.719 115.052 115.700 0.119 0.000 2.488 30 S HA -0.191 4.278 4.470 -0.000 0.000 0.246 30 S C 1.869 176.450 174.600 -0.031 0.000 0.992 30 S CA 1.261 59.456 58.200 -0.008 0.000 0.963 30 S CB -0.544 62.685 63.200 0.049 0.000 0.754 30 S HN 0.469 nan 8.310 nan 0.000 0.519 31 S N -0.121 115.617 115.700 0.063 0.000 2.502 31 S HA 0.369 4.838 4.470 -0.000 0.000 0.215 31 S C 0.058 174.538 174.600 -0.200 0.000 1.009 31 S CA -0.156 57.989 58.200 -0.091 0.000 0.908 31 S CB 0.145 63.237 63.200 -0.181 0.000 0.801 31 S HN 0.380 nan 8.310 nan 0.000 0.505 32 F N 1.338 121.257 119.950 -0.051 0.000 2.523 32 F HA 0.686 5.212 4.527 -0.001 0.000 0.329 32 F C 0.846 176.535 175.800 -0.185 0.000 1.061 32 F CA -1.381 56.578 58.000 -0.068 0.000 0.967 32 F CB 0.623 39.613 39.000 -0.016 0.000 1.218 32 F HN -0.023 nan 8.300 nan 0.000 0.480 33 G N 2.374 111.210 108.800 0.059 0.000 2.356 33 G HA2 0.539 4.498 3.960 -0.000 0.000 0.298 33 G HA3 0.539 4.498 3.960 -0.000 0.000 0.298 33 G C -0.475 174.298 174.900 -0.212 0.000 1.145 33 G CA -0.632 44.364 45.100 -0.173 0.000 0.850 33 G HN 0.297 nan 8.290 nan 0.000 0.487 34 M N 0.925 120.296 119.600 -0.381 0.000 2.513 34 M HA 0.525 5.005 4.480 -0.000 0.000 0.291 34 M C -0.145 175.900 176.300 -0.426 0.000 1.190 34 M CA -0.501 54.611 55.300 -0.312 0.000 0.960 34 M CB 1.433 33.928 32.600 -0.174 0.000 1.517 34 M HN 0.487 nan 8.290 nan 0.000 0.499 35 H N -1.679 117.368 119.070 -0.038 0.000 2.985 35 H HA 0.403 4.959 4.556 -0.000 0.000 0.360 35 H C -1.710 173.586 175.328 -0.055 0.000 1.221 35 H CA -0.461 55.672 56.048 0.142 0.000 1.121 35 H CB 1.499 31.383 29.762 0.203 0.000 1.854 35 H HN 0.680 nan 8.280 nan 0.000 0.551 36 W N 1.112 122.622 121.300 0.351 0.000 2.619 36 W HA 0.527 5.186 4.660 -0.001 0.000 0.327 36 W C -0.895 175.751 176.519 0.212 0.000 1.027 36 W CA -0.533 56.965 57.345 0.256 0.000 1.233 36 W CB 1.769 31.366 29.460 0.228 0.000 1.370 36 W HN 0.113 nan 8.180 nan 0.000 0.453 37 V N 4.603 124.859 119.914 0.569 0.000 2.588 37 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 37 V C -0.345 175.943 176.094 0.323 0.000 1.042 37 V CA -1.167 61.388 62.300 0.425 0.000 0.877 37 V CB 1.817 33.999 31.823 0.598 0.000 0.996 37 V HN 0.573 nan 8.190 nan 0.000 0.425 38 R N 3.141 123.669 120.500 0.047 0.000 2.778 38 R HA 0.832 5.172 4.340 -0.000 0.000 0.277 38 R C -0.775 175.515 176.300 -0.015 0.000 0.977 38 R CA -0.833 55.134 56.100 -0.222 0.000 0.950 38 R CB 1.872 31.665 30.300 -0.845 0.000 1.165 38 R HN 0.643 nan 8.270 nan 0.000 0.474 39 Q N 1.915 121.739 119.800 0.041 0.000 2.295 39 Q HA 0.467 4.806 4.340 -0.000 0.000 0.259 39 Q C -1.427 174.625 176.000 0.086 0.000 0.966 39 Q CA -0.699 55.159 55.803 0.092 0.000 0.763 39 Q CB 2.085 30.930 28.738 0.177 0.000 1.283 39 Q HN 0.900 nan 8.270 nan 0.000 0.445 40 A N 5.679 128.541 122.820 0.069 0.000 2.450 40 A HA 0.331 4.651 4.320 -0.000 0.000 0.255 40 A C -1.690 175.945 177.584 0.084 0.000 1.096 40 A CA -0.860 51.227 52.037 0.083 0.000 0.778 40 A CB -0.097 18.948 19.000 0.075 0.000 1.031 40 A HN 0.812 nan 8.150 nan 0.000 0.494 41 P HA -0.273 nan 4.420 nan 0.000 0.235 41 P C 0.327 177.672 177.300 0.076 0.000 1.024 41 P CA 2.498 65.651 63.100 0.088 0.000 1.059 41 P CB 0.129 31.889 31.700 0.100 0.000 0.714 42 E N -2.212 118.030 120.200 0.069 0.000 4.230 42 E HA 0.238 4.588 4.350 -0.000 0.000 0.216 42 E C -0.066 176.563 176.600 0.047 0.000 1.132 42 E CA -0.210 56.224 56.400 0.057 0.000 1.404 42 E CB 0.525 30.259 29.700 0.057 0.000 1.183 42 E HN 0.189 nan 8.360 nan 0.000 0.431 43 K N -0.760 119.669 120.400 0.047 0.000 2.197 43 K HA 0.625 4.945 4.320 -0.000 0.000 0.247 43 K C 0.342 176.959 176.600 0.028 0.000 1.077 43 K CA -1.047 55.262 56.287 0.037 0.000 0.882 43 K CB 1.249 33.774 32.500 0.042 0.000 1.396 43 K HN 0.114 nan 8.250 nan 0.000 0.482 44 G N 0.363 109.176 108.800 0.020 0.000 2.543 44 G HA2 0.429 4.389 3.960 -0.000 0.000 0.290 44 G HA3 0.429 4.389 3.960 -0.000 0.000 0.290 44 G C -0.403 174.501 174.900 0.006 0.000 1.310 44 G CA -0.725 44.377 45.100 0.004 0.000 1.025 44 G HN 0.294 nan 8.290 nan 0.000 0.502 45 L N -0.377 120.833 121.223 -0.022 0.000 2.436 45 L HA 0.451 4.791 4.340 -0.000 0.000 0.265 45 L C 0.422 177.321 176.870 0.049 0.000 1.168 45 L CA -0.115 54.715 54.840 -0.017 0.000 0.815 45 L CB 1.092 43.088 42.059 -0.105 0.000 1.109 45 L HN 0.634 nan 8.230 nan 0.000 0.462 46 E N 1.372 121.626 120.200 0.089 0.000 2.287 46 E HA 0.118 4.468 4.350 -0.000 0.000 0.274 46 E C -1.644 175.063 176.600 0.179 0.000 0.896 46 E CA -0.791 55.682 56.400 0.122 0.000 0.788 46 E CB 1.109 30.851 29.700 0.070 0.000 1.244 46 E HN 0.467 nan 8.360 nan 0.000 0.408 47 W N 5.378 126.745 121.300 0.112 0.000 2.181 47 W HA 0.223 4.883 4.660 -0.001 0.000 0.335 47 W C -0.376 176.270 176.519 0.211 0.000 1.310 47 W CA 0.155 57.591 57.345 0.151 0.000 1.226 47 W CB 1.145 30.655 29.460 0.083 0.000 1.155 47 W HN 0.427 nan 8.180 nan 0.000 0.565 48 V N 3.882 123.349 119.914 -0.745 0.000 3.159 48 V HA 0.502 4.622 4.120 -0.000 0.000 0.234 48 V C 0.495 176.253 176.094 -0.561 0.000 1.313 48 V CA 0.703 62.745 62.300 -0.430 0.000 1.271 48 V CB -0.269 31.608 31.823 0.090 0.000 1.053 48 V HN 0.731 nan 8.190 nan 0.000 0.476 49 A N -0.696 121.785 122.820 -0.564 0.000 2.601 49 A HA 0.794 5.113 4.320 -0.000 0.000 0.291 49 A C -2.262 175.673 177.584 0.584 0.000 1.075 49 A CA -0.376 51.645 52.037 -0.027 0.000 0.671 49 A CB 1.704 20.864 19.000 0.267 0.000 1.277 49 A HN 0.435 nan 8.150 nan 0.000 0.417 50 Y N 0.061 120.610 120.300 0.416 0.000 2.390 50 Y HA 0.659 5.209 4.550 -0.000 0.000 0.324 50 Y C -1.850 174.015 175.900 -0.058 0.000 1.151 50 Y CA -0.670 57.618 58.100 0.313 0.000 1.053 50 Y CB 1.298 40.063 38.460 0.509 0.000 1.277 50 Y HN 0.899 nan 8.280 nan 0.000 0.432 51 I N 6.575 126.565 120.570 -0.967 0.000 2.418 51 I HA 0.494 4.664 4.170 -0.000 0.000 0.287 51 I C -0.401 175.010 176.117 -1.176 0.000 1.008 51 I CA -0.474 60.314 61.300 -0.853 0.000 1.104 51 I CB 1.378 39.166 38.000 -0.352 0.000 1.264 51 I HN 0.813 nan 8.210 nan 0.000 0.438 52 S N 3.959 119.089 115.700 -0.949 0.000 2.576 52 S HA 0.036 4.506 4.470 -0.000 0.000 0.272 52 S C 1.423 175.813 174.600 -0.350 0.000 1.352 52 S CA -0.026 57.860 58.200 -0.523 0.000 1.021 52 S CB 1.212 64.270 63.200 -0.236 0.000 0.887 52 S HN 0.827 nan 8.310 nan 0.000 0.542 53 S N 1.730 117.288 115.700 -0.237 0.000 2.380 53 S HA -0.112 4.358 4.470 -0.000 0.000 0.229 53 S C 1.781 176.273 174.600 -0.180 0.000 1.043 53 S CA 1.090 59.161 58.200 -0.214 0.000 1.038 53 S CB -1.493 61.613 63.200 -0.157 0.000 0.872 53 S HN 1.127 nan 8.310 nan 0.000 0.456 54 G N -0.136 108.581 108.800 -0.140 0.000 2.985 54 G HA2 0.337 4.297 3.960 -0.000 0.000 0.209 54 G HA3 0.337 4.297 3.960 -0.000 0.000 0.209 54 G C 0.381 175.227 174.900 -0.092 0.000 1.165 54 G CA 0.209 45.250 45.100 -0.098 0.000 0.776 54 G HN 0.867 nan 8.290 nan 0.000 0.541 55 S N -0.797 114.825 115.700 -0.130 0.000 3.812 55 S HA -0.181 4.288 4.470 -0.000 0.000 0.341 55 S C 0.709 175.262 174.600 -0.079 0.000 1.057 55 S CA 0.636 58.770 58.200 -0.111 0.000 1.015 55 S CB -2.233 60.933 63.200 -0.058 0.000 0.893 55 S HN 1.165 nan 8.310 nan 0.000 0.476 56 S N -1.202 114.442 115.700 -0.092 0.000 2.665 56 S HA 0.615 5.085 4.470 -0.000 0.000 0.235 56 S C -0.241 174.329 174.600 -0.050 0.000 1.084 56 S CA -0.318 57.851 58.200 -0.051 0.000 1.151 56 S CB 1.202 64.378 63.200 -0.040 0.000 1.151 56 S HN 0.515 nan 8.310 nan 0.000 0.461 57 T N 1.874 116.380 114.554 -0.080 0.000 4.092 57 T HA 0.218 4.568 4.350 -0.000 0.000 0.406 57 T C -1.331 173.246 174.700 -0.205 0.000 0.966 57 T CA -0.391 61.660 62.100 -0.081 0.000 1.018 57 T CB 0.214 69.023 68.868 -0.097 0.000 1.258 57 T HN 0.445 nan 8.240 nan 0.000 0.438 58 I N 3.483 123.993 120.570 -0.101 0.000 2.647 58 I HA 0.637 4.806 4.170 -0.000 0.000 0.295 58 I C -1.150 175.036 176.117 0.116 0.000 1.078 58 I CA -1.044 60.159 61.300 -0.161 0.000 1.048 58 I CB 2.019 39.929 38.000 -0.149 0.000 1.239 58 I HN 0.435 nan 8.210 nan 0.000 0.421 59 Y N 3.666 124.007 120.300 0.068 0.000 2.598 59 Y HA 0.657 5.207 4.550 -0.000 0.000 0.340 59 Y C -0.808 175.131 175.900 0.065 0.000 1.038 59 Y CA -1.691 56.566 58.100 0.261 0.000 1.100 59 Y CB 1.661 40.479 38.460 0.596 0.000 1.281 59 Y HN 0.300 nan 8.280 nan 0.000 0.488 60 Y N -0.974 119.641 120.300 0.525 0.000 2.571 60 Y HA 0.642 5.191 4.550 -0.001 0.000 0.341 60 Y C -0.235 175.676 175.900 0.018 0.000 1.076 60 Y CA -1.686 56.500 58.100 0.142 0.000 1.029 60 Y CB 1.598 40.137 38.460 0.131 0.000 1.308 60 Y HN 0.650 nan 8.280 nan 0.000 0.461 61 A N 1.555 124.362 122.820 -0.022 0.000 2.401 61 A HA 0.227 4.547 4.320 -0.000 0.000 0.259 61 A C 0.744 178.352 177.584 0.041 0.000 1.103 61 A CA -0.207 51.807 52.037 -0.038 0.000 0.789 61 A CB 0.155 19.061 19.000 -0.157 0.000 1.035 61 A HN 0.865 nan 8.150 nan 0.000 0.491 62 D N 1.532 121.976 120.400 0.072 0.000 2.133 62 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 62 D C 2.203 178.483 176.300 -0.034 0.000 0.997 62 D CA 2.332 56.351 54.000 0.033 0.000 0.840 62 D CB -0.502 40.325 40.800 0.046 0.000 0.947 62 D HN 0.805 nan 8.370 nan 0.000 0.452 63 T N -1.073 113.455 114.554 -0.044 0.000 2.897 63 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 63 T C 1.865 176.436 174.700 -0.215 0.000 1.084 63 T CA 1.672 63.716 62.100 -0.094 0.000 1.123 63 T CB -0.329 68.501 68.868 -0.063 0.000 0.865 63 T HN 0.171 nan 8.240 nan 0.000 0.496 64 V N -3.632 116.127 119.914 -0.258 0.000 3.502 64 V HA 0.460 4.580 4.120 -0.000 0.000 0.288 64 V C 0.458 176.301 176.094 -0.419 0.000 1.461 64 V CA -1.031 60.961 62.300 -0.515 0.000 1.029 64 V CB -0.604 30.785 31.823 -0.723 0.000 0.843 64 V HN 0.132 nan 8.190 nan 0.000 0.438 65 K N 1.867 122.115 120.400 -0.254 0.000 2.578 65 K HA 0.286 4.606 4.320 -0.000 0.000 0.279 65 K C 1.494 177.931 176.600 -0.271 0.000 0.983 65 K CA 1.751 57.889 56.287 -0.249 0.000 1.078 65 K CB -0.125 32.328 32.500 -0.079 0.000 0.852 65 K HN 0.723 nan 8.250 nan 0.000 0.490 66 G N 2.609 111.225 108.800 -0.306 0.000 2.609 66 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.235 66 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.235 66 G C 1.107 175.920 174.900 -0.146 0.000 1.177 66 G CA 0.613 45.604 45.100 -0.182 0.000 0.707 66 G HN 0.654 nan 8.290 nan 0.000 0.513 67 R N -0.632 119.764 120.500 -0.174 0.000 2.100 67 R HA 0.270 4.610 4.340 -0.000 0.000 0.220 67 R C 0.661 177.054 176.300 0.156 0.000 1.091 67 R CA 0.749 56.812 56.100 -0.062 0.000 0.986 67 R CB -0.034 30.175 30.300 -0.151 0.000 0.888 67 R HN 0.316 nan 8.270 nan 0.000 0.444 68 F N 0.930 120.756 119.950 -0.207 0.000 2.379 68 F HA 0.310 4.837 4.527 -0.000 0.000 0.332 68 F C 0.420 176.119 175.800 -0.168 0.000 1.096 68 F CA -0.999 56.899 58.000 -0.170 0.000 1.105 68 F CB 1.586 40.511 39.000 -0.124 0.000 1.189 68 F HN -0.262 nan 8.300 nan 0.000 0.515 69 T N 4.545 119.197 114.554 0.163 0.000 2.841 69 T HA 0.499 4.849 4.350 -0.000 0.000 0.285 69 T C -0.404 174.463 174.700 0.279 0.000 0.991 69 T CA -0.410 61.833 62.100 0.238 0.000 0.966 69 T CB 1.565 70.507 68.868 0.122 0.000 0.962 69 T HN 0.462 nan 8.240 nan 0.000 0.438 70 I N 3.190 124.008 120.570 0.412 0.000 2.577 70 I HA 0.746 4.916 4.170 -0.000 0.000 0.305 70 I C -0.323 175.938 176.117 0.240 0.000 0.986 70 I CA 0.023 61.511 61.300 0.314 0.000 1.189 70 I CB 1.066 39.223 38.000 0.263 0.000 1.355 70 I HN 0.851 nan 8.210 nan 0.000 0.476 71 S N 5.919 121.799 115.700 0.301 0.000 2.611 71 S HA 0.607 5.077 4.470 -0.000 0.000 0.270 71 S C -1.210 173.659 174.600 0.447 0.000 1.131 71 S CA -1.184 57.170 58.200 0.257 0.000 0.826 71 S CB 1.675 64.960 63.200 0.142 0.000 1.095 71 S HN 0.898 nan 8.310 nan 0.000 0.461 72 R N -0.298 120.420 120.500 0.364 0.000 2.740 72 R HA 0.764 5.104 4.340 -0.000 0.000 0.273 72 R C -2.071 174.483 176.300 0.424 0.000 0.998 72 R CA -0.754 55.645 56.100 0.499 0.000 0.900 72 R CB 1.476 31.963 30.300 0.312 0.000 1.223 72 R HN 0.571 nan 8.270 nan 0.000 0.466 73 D N 0.919 121.643 120.400 0.540 0.000 2.456 73 D HA 0.203 4.843 4.640 -0.000 0.000 0.287 73 D C 0.051 176.544 176.300 0.321 0.000 1.186 73 D CA -0.527 53.679 54.000 0.344 0.000 0.916 73 D CB 0.501 41.506 40.800 0.342 0.000 1.029 73 D HN 0.538 nan 8.370 nan 0.000 0.498 74 N N 2.282 121.174 118.700 0.320 0.000 2.111 74 N HA -0.168 4.572 4.740 -0.000 0.000 0.197 74 N C -0.999 174.651 175.510 0.233 0.000 1.011 74 N CA 1.570 54.828 53.050 0.347 0.000 0.880 74 N CB -0.725 37.858 38.487 0.160 0.000 1.031 74 N HN 0.508 nan 8.380 nan 0.000 0.444 75 P HA -0.082 nan 4.420 nan 0.000 0.219 75 P C 0.597 177.917 177.300 0.033 0.000 1.150 75 P CA 1.404 64.546 63.100 0.070 0.000 0.814 75 P CB 0.031 31.762 31.700 0.052 0.000 0.787 76 K N -0.351 120.073 120.400 0.041 0.000 2.410 76 K HA 0.096 4.415 4.320 -0.000 0.000 0.200 76 K C -0.074 176.434 176.600 -0.154 0.000 1.023 76 K CA -0.252 56.022 56.287 -0.020 0.000 1.149 76 K CB -0.508 32.015 32.500 0.039 0.000 0.859 76 K HN -0.056 nan 8.250 nan 0.000 0.514 77 N N 1.641 120.201 118.700 -0.234 0.000 2.699 77 N HA -0.152 4.587 4.740 -0.000 0.000 0.256 77 N C -1.361 173.529 175.510 -1.034 0.000 0.993 77 N CA 1.214 53.782 53.050 -0.803 0.000 0.759 77 N CB -1.068 37.041 38.487 -0.630 0.000 0.906 77 N HN 0.090 nan 8.380 nan 0.000 0.541 78 T N 0.109 114.249 114.554 -0.690 0.000 2.928 78 T HA 0.506 4.855 4.350 -0.000 0.000 0.296 78 T C -0.188 174.350 174.700 -0.269 0.000 1.000 78 T CA -0.683 61.095 62.100 -0.537 0.000 0.989 78 T CB 2.003 70.603 68.868 -0.447 0.000 1.005 78 T HN 0.204 nan 8.240 nan 0.000 0.442 79 L N 3.222 124.307 121.223 -0.231 0.000 2.399 79 L HA 0.871 5.210 4.340 -0.000 0.000 0.265 79 L C -1.576 175.162 176.870 -0.219 0.000 1.089 79 L CA -0.187 54.694 54.840 0.067 0.000 0.802 79 L CB 0.448 42.560 42.059 0.089 0.000 1.180 79 L HN 0.591 nan 8.230 nan 0.000 0.454 80 F N 3.154 123.342 119.950 0.396 0.000 2.626 80 F HA 0.609 5.135 4.527 -0.000 0.000 0.311 80 F C -0.811 175.181 175.800 0.321 0.000 1.088 80 F CA -0.649 57.548 58.000 0.329 0.000 0.949 80 F CB 1.735 40.827 39.000 0.153 0.000 1.322 80 F HN 0.257 nan 8.300 nan 0.000 0.461 81 L N 2.669 123.976 121.223 0.140 0.000 2.504 81 L HA 0.412 4.751 4.340 -0.000 0.000 0.265 81 L C -1.463 175.226 176.870 -0.301 0.000 0.975 81 L CA -0.630 54.030 54.840 -0.301 0.000 0.864 81 L CB 1.694 43.063 42.059 -1.151 0.000 1.212 81 L HN 0.668 nan 8.230 nan 0.000 0.416 82 Q N 4.816 124.509 119.800 -0.178 0.000 2.303 82 Q HA 0.534 4.873 4.340 -0.000 0.000 0.257 82 Q C -1.172 174.661 176.000 -0.279 0.000 0.941 82 Q CA 0.058 55.758 55.803 -0.172 0.000 0.931 82 Q CB 1.523 30.226 28.738 -0.058 0.000 1.215 82 Q HN 0.588 nan 8.270 nan 0.000 0.437 83 M N 2.311 121.700 119.600 -0.352 0.000 2.423 83 M HA 0.574 5.054 4.480 -0.000 0.000 0.335 83 M C -0.598 175.697 176.300 -0.008 0.000 1.177 83 M CA -0.453 54.655 55.300 -0.319 0.000 1.038 83 M CB 2.185 34.475 32.600 -0.517 0.000 1.641 83 M HN 0.564 nan 8.290 nan 0.000 0.455 84 T N 0.240 114.904 114.554 0.184 0.000 3.041 84 T HA 0.295 4.644 4.350 -0.000 0.000 0.321 84 T C -0.378 174.386 174.700 0.106 0.000 1.184 84 T CA -0.611 61.550 62.100 0.103 0.000 1.050 84 T CB 1.503 70.409 68.868 0.063 0.000 1.159 84 T HN 0.738 nan 8.240 nan 0.000 0.469 85 S N 1.300 117.032 115.700 0.054 0.000 3.787 85 S HA -0.124 4.346 4.470 -0.000 0.000 0.321 85 S C 0.326 174.953 174.600 0.045 0.000 1.119 85 S CA -0.143 58.075 58.200 0.029 0.000 0.918 85 S CB -1.513 61.686 63.200 -0.001 0.000 0.913 85 S HN 0.681 nan 8.310 nan 0.000 0.506 86 L N 1.670 122.936 121.223 0.072 0.000 2.700 86 L HA 0.013 4.353 4.340 -0.000 0.000 0.272 86 L C 1.296 178.200 176.870 0.057 0.000 1.176 86 L CA 0.726 55.618 54.840 0.087 0.000 0.961 86 L CB 0.107 42.203 42.059 0.062 0.000 1.249 86 L HN 0.342 nan 8.230 nan 0.000 0.487 87 R N 1.454 121.985 120.500 0.052 0.000 2.519 87 R HA 0.232 4.572 4.340 -0.000 0.000 0.244 87 R C 1.318 177.655 176.300 0.061 0.000 1.241 87 R CA -0.395 55.728 56.100 0.039 0.000 1.120 87 R CB 0.415 30.727 30.300 0.019 0.000 1.333 87 R HN 0.532 nan 8.270 nan 0.000 0.587 88 S N 0.711 116.444 115.700 0.055 0.000 2.414 88 S HA -0.080 4.390 4.470 -0.000 0.000 0.227 88 S C 1.479 176.130 174.600 0.085 0.000 1.022 88 S CA 0.966 59.209 58.200 0.071 0.000 0.958 88 S CB -0.106 63.128 63.200 0.056 0.000 0.797 88 S HN 0.479 nan 8.310 nan 0.000 0.493 89 E N 2.009 122.251 120.200 0.070 0.000 2.153 89 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 89 E C 1.133 177.804 176.600 0.118 0.000 0.988 89 E CA 1.081 57.527 56.400 0.077 0.000 0.811 89 E CB -0.325 29.403 29.700 0.047 0.000 0.746 89 E HN 0.331 nan 8.360 nan 0.000 0.466 90 D N 0.485 120.968 120.400 0.138 0.000 2.354 90 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 90 D C 0.039 176.515 176.300 0.293 0.000 0.970 90 D CA 0.795 54.940 54.000 0.241 0.000 0.905 90 D CB -0.444 40.496 40.800 0.234 0.000 0.903 90 D HN 0.058 nan 8.370 nan 0.000 0.508 91 T N 1.069 115.746 114.554 0.205 0.000 2.829 91 T HA 0.424 4.773 4.350 -0.000 0.000 0.293 91 T C 0.243 175.083 174.700 0.234 0.000 0.970 91 T CA 0.298 62.520 62.100 0.202 0.000 1.168 91 T CB 0.545 69.507 68.868 0.156 0.000 0.911 91 T HN 0.211 nan 8.240 nan 0.000 0.535 92 A N 4.138 127.136 122.820 0.296 0.000 2.361 92 A HA 0.627 4.947 4.320 -0.000 0.000 0.297 92 A C -1.447 176.308 177.584 0.284 0.000 1.036 92 A CA -0.948 51.231 52.037 0.238 0.000 0.589 92 A CB 0.671 19.758 19.000 0.145 0.000 1.418 92 A HN 0.638 nan 8.150 nan 0.000 0.539 93 M N 0.972 120.667 119.600 0.159 0.000 2.113 93 M HA 0.635 5.115 4.480 -0.000 0.000 0.352 93 M C -1.902 174.455 176.300 0.094 0.000 1.170 93 M CA -0.232 55.124 55.300 0.094 0.000 1.053 93 M CB -0.042 32.536 32.600 -0.037 0.000 1.601 93 M HN 0.439 nan 8.290 nan 0.000 0.459 94 Y N 5.736 126.058 120.300 0.036 0.000 2.518 94 Y HA 0.366 4.916 4.550 -0.000 0.000 0.344 94 Y C -1.066 175.050 175.900 0.359 0.000 0.982 94 Y CA -0.234 57.996 58.100 0.217 0.000 1.234 94 Y CB -0.106 38.404 38.460 0.083 0.000 1.114 94 Y HN 0.540 nan 8.280 nan 0.000 0.515 95 Y N 1.600 122.183 120.300 0.472 0.000 2.354 95 Y HA 0.498 5.047 4.550 -0.000 0.000 0.322 95 Y C 0.598 176.731 175.900 0.389 0.000 1.253 95 Y CA -1.373 56.987 58.100 0.433 0.000 1.272 95 Y CB 0.913 39.628 38.460 0.424 0.000 1.255 95 Y HN 0.594 nan 8.280 nan 0.000 0.500 96 c N 0.448 119.147 118.600 0.166 0.000 2.507 96 c HA 1.009 5.579 4.570 -0.000 0.000 0.319 96 c C -0.403 173.592 174.090 -0.159 0.000 1.208 96 c CA -0.870 55.180 56.329 -0.465 0.000 1.619 96 c CB 0.289 42.204 42.510 -0.992 0.000 2.230 96 c HN 1.037 nan 8.230 nan 0.000 0.492 97 A N 3.449 126.094 122.820 -0.292 0.000 2.455 97 A HA 0.781 5.101 4.320 -0.000 0.000 0.300 97 A C -0.482 176.914 177.584 -0.313 0.000 1.040 97 A CA -0.583 51.172 52.037 -0.471 0.000 0.697 97 A CB 1.020 19.209 19.000 -1.352 0.000 1.265 97 A HN 1.094 nan 8.150 nan 0.000 0.407 98 R N 1.379 121.707 120.500 -0.287 0.000 2.543 98 R HA 0.422 4.761 4.340 -0.000 0.000 0.277 98 R C 0.670 176.958 176.300 -0.019 0.000 1.074 98 R CA 0.929 56.897 56.100 -0.220 0.000 1.076 98 R CB 0.705 30.700 30.300 -0.507 0.000 0.993 98 R HN 0.902 nan 8.270 nan 0.000 0.459 99 G N 0.872 109.742 108.800 0.116 0.000 3.099 99 G HA2 0.164 4.124 3.960 -0.000 0.000 0.151 99 G HA3 0.164 4.124 3.960 -0.000 0.000 0.151 99 G C -0.811 174.346 174.900 0.428 0.000 1.265 99 G CA -0.242 45.062 45.100 0.339 0.000 0.981 99 G HN 0.739 nan 8.290 nan 0.000 0.601 100 D N -1.244 119.374 120.400 0.363 0.000 2.718 100 D HA -0.133 4.507 4.640 -0.000 0.000 0.242 100 D C 0.439 176.994 176.300 0.424 0.000 1.123 100 D CA 0.347 54.528 54.000 0.300 0.000 0.690 100 D CB -1.129 39.789 40.800 0.197 0.000 1.059 100 D HN 0.309 nan 8.370 nan 0.000 0.429 101 Y N -1.197 119.219 120.300 0.195 0.000 2.569 101 Y HA -0.106 4.443 4.550 -0.001 0.000 0.293 101 Y C 1.052 177.032 175.900 0.134 0.000 1.144 101 Y CA 0.382 58.555 58.100 0.122 0.000 1.321 101 Y CB -0.282 38.208 38.460 0.050 0.000 0.982 101 Y HN 0.252 nan 8.280 nan 0.000 0.558 102 Y N 0.772 121.145 120.300 0.121 0.000 2.620 102 Y HA 0.384 4.934 4.550 -0.000 0.000 0.352 102 Y C 1.467 177.379 175.900 0.020 0.000 1.140 102 Y CA 0.001 58.127 58.100 0.045 0.000 1.529 102 Y CB 0.072 38.541 38.460 0.015 0.000 1.321 102 Y HN 0.288 nan 8.280 nan 0.000 0.501 103 G N 0.693 109.560 108.800 0.112 0.000 2.812 103 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.219 103 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.219 103 G C 1.713 176.641 174.900 0.046 0.000 1.275 103 G CA 0.883 46.019 45.100 0.060 0.000 0.769 103 G HN 0.824 nan 8.290 nan 0.000 0.527 104 S N 0.853 116.601 115.700 0.081 0.000 2.468 104 S HA -0.415 4.055 4.470 -0.000 0.000 0.261 104 S C 1.738 176.389 174.600 0.085 0.000 1.127 104 S CA 2.989 61.270 58.200 0.134 0.000 1.092 104 S CB -0.440 62.933 63.200 0.290 0.000 0.945 104 S HN 2.133 nan 8.310 nan 0.000 0.463 105 R N 0.355 120.845 120.500 -0.016 0.000 1.190 105 R HA -0.165 4.175 4.340 -0.000 0.000 0.010 105 R C 0.820 177.021 176.300 -0.164 0.000 0.961 105 R CA 1.310 57.373 56.100 -0.061 0.000 1.986 105 R CB -1.919 28.379 30.300 -0.002 0.000 0.118 105 R HN 0.781 nan 8.270 nan 0.000 0.732 106 G N 0.328 109.025 108.800 -0.171 0.000 2.616 106 G HA2 0.584 4.543 3.960 -0.000 0.000 0.268 106 G HA3 0.584 4.543 3.960 -0.000 0.000 0.268 106 G C -0.714 173.775 174.900 -0.684 0.000 1.213 106 G CA 0.133 44.987 45.100 -0.411 0.000 0.926 106 G HN 0.908 nan 8.290 nan 0.000 0.523 107 A N -0.444 121.713 122.820 -1.105 0.000 2.465 107 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 107 A C -1.903 175.079 177.584 -1.002 0.000 1.041 107 A CA -0.552 50.939 52.037 -0.910 0.000 0.718 107 A CB 1.058 19.636 19.000 -0.703 0.000 1.266 107 A HN 0.624 nan 8.150 nan 0.000 0.403 108 Y N 0.228 120.395 120.300 -0.222 0.000 2.354 108 Y HA 0.570 5.120 4.550 -0.000 0.000 0.330 108 Y C -0.704 175.119 175.900 -0.128 0.000 1.011 108 Y CA -0.911 57.115 58.100 -0.124 0.000 1.099 108 Y CB 1.342 39.673 38.460 -0.215 0.000 1.179 108 Y HN 0.753 nan 8.280 nan 0.000 0.442 109 W N 1.435 122.818 121.300 0.139 0.000 2.448 109 W HA 0.688 5.348 4.660 -0.000 0.000 0.339 109 W C 0.763 177.369 176.519 0.145 0.000 1.124 109 W CA -0.444 56.970 57.345 0.115 0.000 1.262 109 W CB 1.309 30.806 29.460 0.063 0.000 1.251 109 W HN 0.708 nan 8.180 nan 0.000 0.597 110 G N 0.132 109.205 108.800 0.455 0.000 2.510 110 G HA2 0.214 4.174 3.960 -0.000 0.000 0.280 110 G HA3 0.214 4.174 3.960 -0.000 0.000 0.280 110 G C 0.108 175.251 174.900 0.406 0.000 1.386 110 G CA -0.417 44.880 45.100 0.328 0.000 1.047 110 G HN 0.605 nan 8.290 nan 0.000 0.527 111 Q N -0.934 119.018 119.800 0.253 0.000 2.391 111 Q HA 0.352 4.692 4.340 -0.000 0.000 0.211 111 Q C 1.008 176.999 176.000 -0.015 0.000 0.908 111 Q CA 0.395 56.308 55.803 0.183 0.000 0.920 111 Q CB 0.646 29.436 28.738 0.088 0.000 1.056 111 Q HN 1.047 nan 8.270 nan 0.000 0.523 112 G N 1.154 109.889 108.800 -0.109 0.000 2.777 112 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 112 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 112 G C -0.682 174.110 174.900 -0.180 0.000 1.177 112 G CA -0.148 44.667 45.100 -0.475 0.000 0.775 112 G HN 0.072 nan 8.290 nan 0.000 0.613 113 T N 0.534 115.062 114.554 -0.043 0.000 2.932 113 T HA 0.710 5.060 4.350 -0.000 0.000 0.289 113 T C -0.484 174.227 174.700 0.018 0.000 1.039 113 T CA -0.507 61.596 62.100 0.005 0.000 1.024 113 T CB 1.358 70.260 68.868 0.056 0.000 1.090 113 T HN 1.650 nan 8.240 nan 0.000 0.496 114 L N 4.724 125.950 121.223 0.005 0.000 2.313 114 L HA 0.805 5.145 4.340 -0.000 0.000 0.283 114 L C -1.004 175.875 176.870 0.016 0.000 1.013 114 L CA -0.685 54.173 54.840 0.029 0.000 0.816 114 L CB 1.337 43.395 42.059 -0.001 0.000 1.236 114 L HN 0.436 nan 8.230 nan 0.000 0.419 115 V N 5.055 124.996 119.914 0.046 0.000 2.407 115 V HA 0.656 4.775 4.120 -0.000 0.000 0.291 115 V C -0.633 175.492 176.094 0.052 0.000 1.018 115 V CA 0.074 62.367 62.300 -0.012 0.000 0.842 115 V CB 1.840 33.566 31.823 -0.162 0.000 0.996 115 V HN 0.923 nan 8.190 nan 0.000 0.426 116 T N 6.458 121.041 114.554 0.048 0.000 2.772 116 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 116 T C -0.378 174.387 174.700 0.109 0.000 0.994 116 T CA -0.311 61.845 62.100 0.093 0.000 0.951 116 T CB 1.323 70.240 68.868 0.082 0.000 0.933 116 T HN 0.515 nan 8.240 nan 0.000 0.447 117 V N 4.502 124.487 119.914 0.119 0.000 2.304 117 V HA 0.643 4.763 4.120 -0.000 0.000 0.269 117 V C 0.178 176.350 176.094 0.130 0.000 1.036 117 V CA -0.407 61.957 62.300 0.106 0.000 0.840 117 V CB 0.238 32.113 31.823 0.086 0.000 1.036 117 V HN 1.068 nan 8.190 nan 0.000 0.466 118 S N 3.612 119.403 115.700 0.150 0.000 2.570 118 S HA 0.826 5.295 4.470 -0.000 0.000 0.270 118 S C 0.359 175.012 174.600 0.088 0.000 1.149 118 S CA 0.004 58.286 58.200 0.137 0.000 0.837 118 S CB 2.029 65.374 63.200 0.241 0.000 1.124 118 S HN 0.720 nan 8.310 nan 0.000 0.465 119 A N 2.698 125.528 122.820 0.017 0.000 1.833 119 A HA 0.652 4.971 4.320 -0.000 0.000 0.215 119 A C 1.506 179.061 177.584 -0.049 0.000 1.275 119 A CA 1.246 53.276 52.037 -0.012 0.000 0.602 119 A CB -1.890 17.086 19.000 -0.040 0.000 0.929 119 A HN 2.709 nan 8.150 nan 0.000 0.462 120 A N -1.537 121.170 122.820 -0.187 0.000 5.151 120 A HA 0.038 4.357 4.320 -0.000 0.000 0.474 120 A C 0.382 177.835 177.584 -0.217 0.000 2.038 120 A CA 1.336 53.115 52.037 -0.429 0.000 2.009 120 A CB -0.822 17.480 19.000 -1.164 0.000 1.315 120 A HN 1.435 nan 8.150 nan 0.000 0.599 125 T N 2.328 117.090 114.554 0.346 0.000 2.940 125 T HA 0.865 5.215 4.350 -0.000 0.000 0.288 125 T C 0.013 174.921 174.700 0.347 0.000 1.033 125 T CA -0.647 61.612 62.100 0.265 0.000 1.033 125 T CB 1.700 70.696 68.868 0.212 0.000 1.079 125 T HN 0.797 nan 8.240 nan 0.000 0.496 126 A N 3.030 125.999 122.820 0.249 0.000 2.312 126 A HA 0.830 5.150 4.320 -0.000 0.000 0.328 126 A C -2.449 175.240 177.584 0.175 0.000 1.158 126 A CA -1.695 50.499 52.037 0.262 0.000 0.821 126 A CB 0.425 19.519 19.000 0.157 0.000 1.170 126 A HN 0.571 nan 8.150 nan 0.000 0.490 127 P HA 0.374 nan 4.420 nan 0.000 0.280 127 P C -0.461 176.848 177.300 0.015 0.000 1.272 127 P CA -0.316 62.854 63.100 0.118 0.000 0.819 127 P CB 1.375 33.171 31.700 0.160 0.000 1.122 128 S N -0.412 115.262 115.700 -0.044 0.000 2.509 128 S HA 0.448 4.918 4.470 -0.000 0.000 0.297 128 S C -0.378 173.960 174.600 -0.436 0.000 1.118 128 S CA -0.580 57.461 58.200 -0.264 0.000 1.074 128 S CB 0.851 63.887 63.200 -0.273 0.000 1.038 128 S HN 0.201 nan 8.310 nan 0.000 0.498 129 V N 4.150 123.736 119.914 -0.547 0.000 2.376 129 V HA 0.387 4.507 4.120 -0.000 0.000 0.287 129 V C -1.566 174.228 176.094 -0.500 0.000 1.015 129 V CA -0.680 61.379 62.300 -0.401 0.000 0.834 129 V CB 0.437 32.139 31.823 -0.201 0.000 1.001 129 V HN 0.796 nan 8.190 nan 0.000 0.428 130 Y N 6.410 126.732 120.300 0.037 0.000 2.331 130 Y HA 0.485 5.035 4.550 -0.000 0.000 0.338 130 Y C -2.088 173.845 175.900 0.056 0.000 0.976 130 Y CA -3.321 54.806 58.100 0.044 0.000 1.137 130 Y CB 1.584 40.069 38.460 0.043 0.000 1.172 130 Y HN 0.417 nan 8.280 nan 0.000 0.478 131 P HA 0.086 nan 4.420 nan 0.000 0.276 131 P C -0.461 176.940 177.300 0.168 0.000 1.243 131 P CA 0.068 63.269 63.100 0.169 0.000 0.768 131 P CB 1.176 32.971 31.700 0.159 0.000 0.856 132 L N 3.088 124.408 121.223 0.161 0.000 2.422 132 L HA 0.274 4.614 4.340 -0.000 0.000 0.256 132 L C 1.046 177.944 176.870 0.048 0.000 1.202 132 L CA -0.536 54.370 54.840 0.109 0.000 1.119 132 L CB -0.000 42.123 42.059 0.107 0.000 1.383 132 L HN 0.388 nan 8.230 nan 0.000 0.411 133 A N 4.013 126.873 122.820 0.067 0.000 2.488 133 A HA 0.323 4.643 4.320 -0.000 0.000 0.249 133 A C -1.401 176.184 177.584 0.001 0.000 1.083 133 A CA -0.947 51.118 52.037 0.047 0.000 0.768 133 A CB 0.268 19.376 19.000 0.180 0.000 1.017 133 A HN 0.404 nan 8.150 nan 0.000 0.496 134 P HA -0.255 nan 4.420 nan 0.000 0.207 134 P C 1.269 178.591 177.300 0.036 0.000 0.954 134 P CA 2.246 65.304 63.100 -0.069 0.000 0.990 134 P CB 0.052 31.676 31.700 -0.127 0.000 0.721 135 V N -2.780 117.197 119.914 0.107 0.000 1.811 135 V HA -0.322 3.798 4.120 -0.000 0.000 0.070 135 V C 0.354 176.481 176.094 0.055 0.000 0.464 135 V CA 1.875 64.231 62.300 0.092 0.000 1.436 135 V CB -1.957 29.915 31.823 0.082 0.000 1.695 135 V HN 0.585 nan 8.190 nan 0.000 0.836 136 C N -3.152 116.171 119.300 0.039 0.000 3.951 136 C HA 0.360 4.819 4.460 -0.000 0.000 0.395 136 C C 1.234 176.227 174.990 0.005 0.000 2.815 136 C CA -0.429 58.602 59.018 0.022 0.000 1.527 136 C CB -1.630 26.120 27.740 0.017 0.000 2.094 136 C HN 1.149 nan 8.230 nan 0.000 0.423 137 G N 1.363 110.159 108.800 -0.005 0.000 3.562 137 G HA2 0.426 4.386 3.960 -0.000 0.000 0.279 137 G HA3 0.426 4.386 3.960 -0.000 0.000 0.279 137 G C 0.203 175.091 174.900 -0.021 0.000 1.314 137 G CA 0.274 45.355 45.100 -0.031 0.000 1.189 137 G HN 0.779 nan 8.290 nan 0.000 0.562 142 T N -0.592 113.967 114.554 0.007 0.000 5.248 142 T HA 0.202 4.552 4.350 -0.000 0.000 0.266 142 T C 1.635 176.343 174.700 0.014 0.000 2.214 142 T CA 1.075 63.181 62.100 0.009 0.000 3.734 142 T CB -1.339 67.534 68.868 0.009 0.000 0.193 142 T HN 1.596 nan 8.240 nan 0.000 0.517 143 G N 1.096 109.907 108.800 0.018 0.000 2.454 143 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.225 143 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.225 143 G C 1.112 176.029 174.900 0.029 0.000 1.138 143 G CA 1.111 46.226 45.100 0.025 0.000 0.667 143 G HN 1.555 nan 8.290 nan 0.000 0.512 144 S N 0.118 115.831 115.700 0.022 0.000 2.558 144 S HA 0.507 4.977 4.470 -0.000 0.000 0.217 144 S C 0.881 175.494 174.600 0.022 0.000 0.975 144 S CA 1.108 59.321 58.200 0.022 0.000 0.912 144 S CB 0.130 63.339 63.200 0.016 0.000 0.776 144 S HN 1.841 nan 8.310 nan 0.000 0.526 145 S N 0.387 116.098 115.700 0.019 0.000 2.542 145 S HA 0.747 5.217 4.470 -0.000 0.000 0.293 145 S C -1.028 173.577 174.600 0.008 0.000 1.089 145 S CA -0.794 57.411 58.200 0.009 0.000 0.961 145 S CB 1.887 65.087 63.200 0.000 0.000 1.062 145 S HN 0.359 nan 8.310 nan 0.000 0.483 146 V N 2.839 122.748 119.914 -0.008 0.000 2.482 146 V HA 0.688 4.807 4.120 -0.000 0.000 0.295 146 V C -0.336 175.671 176.094 -0.145 0.000 1.026 146 V CA -0.162 62.116 62.300 -0.036 0.000 0.856 146 V CB 1.431 33.292 31.823 0.064 0.000 1.001 146 V HN 1.229 nan 8.190 nan 0.000 0.424 147 T N 5.514 119.974 114.554 -0.157 0.000 2.875 147 T HA 0.822 5.172 4.350 -0.000 0.000 0.284 147 T C -0.722 173.808 174.700 -0.284 0.000 0.995 147 T CA -0.587 61.398 62.100 -0.192 0.000 1.060 147 T CB 1.652 70.466 68.868 -0.091 0.000 0.967 147 T HN 0.425 nan 8.240 nan 0.000 0.476 148 L N 1.409 122.429 121.223 -0.339 0.000 2.309 148 L HA 0.951 5.290 4.340 -0.000 0.000 0.261 148 L C 0.593 177.398 176.870 -0.109 0.000 1.021 148 L CA -0.385 54.255 54.840 -0.334 0.000 0.823 148 L CB 2.170 43.898 42.059 -0.552 0.000 1.366 148 L HN 1.147 nan 8.230 nan 0.000 0.423 149 G N -1.274 107.581 108.800 0.093 0.000 2.727 149 G HA2 0.616 4.575 3.960 -0.000 0.000 0.289 149 G HA3 0.616 4.575 3.960 -0.000 0.000 0.289 149 G C -2.116 173.025 174.900 0.401 0.000 1.418 149 G CA -0.505 44.785 45.100 0.316 0.000 0.818 149 G HN 0.686 nan 8.290 nan 0.000 0.486 150 c N 0.002 118.805 118.600 0.338 0.000 2.782 150 c HA 0.743 5.313 4.570 -0.000 0.000 0.328 150 c C -1.291 172.878 174.090 0.131 0.000 1.145 150 c CA -0.681 55.749 56.329 0.168 0.000 1.358 150 c CB 0.604 43.074 42.510 -0.068 0.000 1.841 150 c HN 0.815 nan 8.230 nan 0.000 0.477 151 L N 6.177 127.478 121.223 0.130 0.000 2.287 151 L HA 0.746 5.086 4.340 -0.000 0.000 0.287 151 L C -0.669 176.261 176.870 0.101 0.000 1.022 151 L CA 0.035 54.967 54.840 0.153 0.000 0.814 151 L CB 1.657 43.863 42.059 0.244 0.000 1.217 151 L HN 0.555 nan 8.230 nan 0.000 0.420 152 V N 5.664 125.643 119.914 0.108 0.000 2.284 152 V HA 0.462 4.582 4.120 -0.000 0.000 0.274 152 V C -0.263 175.940 176.094 0.182 0.000 1.023 152 V CA -0.696 61.671 62.300 0.112 0.000 0.808 152 V CB 0.688 32.589 31.823 0.131 0.000 1.035 152 V HN 0.794 nan 8.190 nan 0.000 0.445 153 K N 2.324 122.811 120.400 0.146 0.000 2.375 153 K HA 0.834 5.154 4.320 -0.000 0.000 0.249 153 K C 0.443 177.099 176.600 0.094 0.000 0.942 153 K CA -0.197 56.156 56.287 0.110 0.000 0.806 153 K CB 2.229 34.816 32.500 0.144 0.000 1.227 153 K HN 0.873 nan 8.250 nan 0.000 0.430 154 G N 1.394 110.197 108.800 0.006 0.000 2.142 154 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.225 154 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.225 154 G C -0.661 174.288 174.900 0.083 0.000 1.015 154 G CA 0.594 45.712 45.100 0.031 0.000 0.716 154 G HN 0.803 nan 8.290 nan 0.000 0.508 155 Y N -1.615 118.721 120.300 0.060 0.000 2.568 155 Y HA 0.906 5.456 4.550 -0.000 0.000 0.327 155 Y C -0.470 175.548 175.900 0.198 0.000 1.163 155 Y CA -3.311 54.778 58.100 -0.017 0.000 1.219 155 Y CB 1.404 39.659 38.460 -0.341 0.000 1.308 155 Y HN 0.704 nan 8.280 nan 0.000 0.503 156 F N 2.145 122.281 119.950 0.308 0.000 2.689 156 F HA 0.469 4.996 4.527 -0.000 0.000 0.314 156 F C -3.193 172.878 175.800 0.451 0.000 1.068 156 F CA -1.583 56.670 58.000 0.421 0.000 1.023 156 F CB 1.500 40.662 39.000 0.271 0.000 1.264 156 F HN 0.503 nan 8.300 nan 0.000 0.474 157 P HA 0.298 nan 4.420 nan 0.000 0.321 157 P C -0.964 176.225 177.300 -0.185 0.000 1.304 157 P CA -0.173 62.437 63.100 -0.817 0.000 0.759 157 P CB 1.252 32.317 31.700 -1.058 0.000 1.385 158 E N 0.114 120.083 120.200 -0.385 0.000 2.374 158 E HA 0.296 4.645 4.350 -0.000 0.000 0.260 158 E C -1.646 174.857 176.600 -0.163 0.000 1.101 158 E CA -1.046 55.172 56.400 -0.303 0.000 0.907 158 E CB -0.071 29.384 29.700 -0.407 0.000 1.014 158 E HN 0.437 nan 8.360 nan 0.000 0.427 159 P HA 0.434 nan 4.420 nan 0.000 0.317 159 P C -1.013 176.158 177.300 -0.215 0.000 1.301 159 P CA -0.571 62.419 63.100 -0.183 0.000 0.799 159 P CB 1.368 32.989 31.700 -0.132 0.000 1.344 160 V N -1.826 117.919 119.914 -0.283 0.000 3.114 160 V HA 0.575 4.694 4.120 -0.000 0.000 0.308 160 V C -1.306 174.664 176.094 -0.208 0.000 1.168 160 V CA -0.376 61.731 62.300 -0.321 0.000 1.015 160 V CB 2.184 33.599 31.823 -0.680 0.000 1.050 160 V HN 0.632 nan 8.190 nan 0.000 0.433 161 T N 6.280 120.731 114.554 -0.171 0.000 2.791 161 T HA 0.539 4.888 4.350 -0.000 0.000 0.288 161 T C -0.462 174.146 174.700 -0.154 0.000 0.999 161 T CA -0.049 61.968 62.100 -0.137 0.000 0.952 161 T CB 0.968 69.771 68.868 -0.107 0.000 0.938 161 T HN 0.728 nan 8.240 nan 0.000 0.444 171 S N -0.569 115.160 115.700 0.049 0.000 3.350 171 S HA -0.252 4.218 4.470 -0.000 0.000 0.341 171 S C 1.377 175.989 174.600 0.019 0.000 1.176 171 S CA 2.019 60.229 58.200 0.017 0.000 0.972 171 S CB -1.056 62.154 63.200 0.016 0.000 0.953 171 S HN 1.031 nan 8.310 nan 0.000 0.565 172 G N -0.666 108.157 108.800 0.039 0.000 2.659 172 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.202 172 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.202 172 G C 0.898 175.830 174.900 0.054 0.000 1.186 172 G CA 0.420 45.542 45.100 0.036 0.000 0.783 172 G HN 0.838 nan 8.290 nan 0.000 0.521 173 S N 0.426 116.156 115.700 0.051 0.000 2.433 173 S HA -0.222 4.247 4.470 -0.000 0.000 0.276 173 S C 1.113 175.746 174.600 0.054 0.000 1.122 173 S CA 1.862 60.091 58.200 0.048 0.000 1.277 173 S CB -0.441 62.790 63.200 0.051 0.000 1.198 173 S HN 1.267 nan 8.310 nan 0.000 0.440 174 L N 2.329 123.603 121.223 0.085 0.000 2.385 174 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 174 L C 0.263 177.192 176.870 0.097 0.000 1.106 174 L CA 0.258 55.142 54.840 0.072 0.000 0.856 174 L CB 0.272 42.377 42.059 0.077 0.000 1.186 174 L HN 0.258 nan 8.230 nan 0.000 0.453 175 S N 1.122 116.848 115.700 0.042 0.000 3.009 175 S HA 0.319 4.788 4.470 -0.000 0.000 0.254 175 S C 0.338 174.930 174.600 -0.013 0.000 1.004 175 S CA -0.485 57.737 58.200 0.037 0.000 1.119 175 S CB 0.019 63.235 63.200 0.026 0.000 1.075 175 S HN 0.505 nan 8.310 nan 0.000 0.618 176 S N 0.967 116.642 115.700 -0.040 0.000 2.594 176 S HA 0.813 5.282 4.470 -0.000 0.000 0.296 176 S C 0.127 174.657 174.600 -0.116 0.000 1.124 176 S CA 0.340 58.495 58.200 -0.074 0.000 1.011 176 S CB 1.109 64.277 63.200 -0.053 0.000 1.016 176 S HN 1.367 nan 8.310 nan 0.000 0.485 180 H N 2.648 121.678 119.070 -0.067 0.000 2.991 180 H HA 0.551 5.106 4.556 -0.000 0.000 0.304 180 H C -0.625 174.393 175.328 -0.517 0.000 1.040 180 H CA -0.143 55.704 56.048 -0.335 0.000 1.410 180 H CB 1.948 31.446 29.762 -0.439 0.000 1.529 180 H HN 0.875 nan 8.280 nan 0.000 0.509 181 T N 4.846 119.238 114.554 -0.269 0.000 2.744 181 T HA 0.276 4.626 4.350 -0.000 0.000 0.291 181 T C 0.413 174.925 174.700 -0.314 0.000 0.957 181 T CA -0.448 61.547 62.100 -0.176 0.000 1.002 181 T CB 0.133 68.979 68.868 -0.037 0.000 0.919 181 T HN 0.156 nan 8.240 nan 0.000 0.468 182 F N 4.528 124.543 119.950 0.108 0.000 2.382 182 F HA 0.384 4.911 4.527 -0.000 0.000 0.331 182 F C -1.399 174.443 175.800 0.071 0.000 1.121 182 F CA -2.472 55.578 58.000 0.084 0.000 1.183 182 F CB 0.085 39.129 39.000 0.074 0.000 1.207 182 F HN 0.328 nan 8.300 nan 0.000 0.555 183 P HA 0.184 nan 4.420 nan 0.000 0.271 183 P C -0.859 176.539 177.300 0.163 0.000 1.218 183 P CA -0.321 62.867 63.100 0.146 0.000 0.780 183 P CB 0.831 32.602 31.700 0.118 0.000 0.901 184 A N 2.776 125.680 122.820 0.140 0.000 2.406 184 A HA 0.404 4.723 4.320 -0.000 0.000 0.243 184 A C -0.051 177.650 177.584 0.194 0.000 1.082 184 A CA -0.155 51.981 52.037 0.165 0.000 0.786 184 A CB 0.061 19.149 19.000 0.146 0.000 1.029 184 A HN 0.403 nan 8.150 nan 0.000 0.495 185 V N 1.827 121.863 119.914 0.203 0.000 2.735 185 V HA 0.386 4.506 4.120 -0.000 0.000 0.310 185 V C -0.671 175.493 176.094 0.116 0.000 1.061 185 V CA -0.594 61.802 62.300 0.159 0.000 0.913 185 V CB 1.649 33.515 31.823 0.072 0.000 1.005 185 V HN 0.820 nan 8.190 nan 0.000 0.428 186 L N 3.894 125.119 121.223 0.003 0.000 2.275 186 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 186 L C -0.362 176.408 176.870 -0.166 0.000 1.046 186 L CA 0.264 54.927 54.840 -0.294 0.000 0.805 186 L CB 1.313 43.162 42.059 -0.349 0.000 1.193 186 L HN 0.778 nan 8.230 nan 0.000 0.426 187 Q N 3.471 123.159 119.800 -0.186 0.000 2.304 187 Q HA 0.696 5.035 4.340 -0.000 0.000 0.270 187 Q C -0.489 175.430 176.000 -0.135 0.000 1.035 187 Q CA -0.126 55.606 55.803 -0.117 0.000 0.781 187 Q CB 1.640 30.328 28.738 -0.084 0.000 1.261 187 Q HN 0.859 nan 8.270 nan 0.000 0.444 192 L N -0.212 120.857 121.223 -0.257 0.000 2.403 192 L HA 0.624 4.964 4.340 -0.000 0.000 0.253 192 L C -1.160 175.485 176.870 -0.375 0.000 1.045 192 L CA -1.025 53.697 54.840 -0.196 0.000 0.845 192 L CB 1.742 43.735 42.059 -0.110 0.000 1.447 192 L HN -0.105 nan 8.230 nan 0.000 0.411 193 Y N -0.883 119.223 120.300 -0.323 0.000 2.524 193 Y HA 0.671 5.221 4.550 -0.000 0.000 0.344 193 Y C -0.167 175.331 175.900 -0.671 0.000 1.012 193 Y CA -0.594 57.164 58.100 -0.569 0.000 1.068 193 Y CB 2.563 40.442 38.460 -0.969 0.000 1.249 193 Y HN 0.314 nan 8.280 nan 0.000 0.468 194 T N 3.645 118.085 114.554 -0.190 0.000 2.993 194 T HA 0.632 4.982 4.350 -0.000 0.000 0.312 194 T C -1.734 173.005 174.700 0.065 0.000 1.115 194 T CA -0.660 61.400 62.100 -0.066 0.000 1.027 194 T CB 1.315 70.178 68.868 -0.009 0.000 1.116 194 T HN 0.617 nan 8.240 nan 0.000 0.464 195 L N 2.104 123.423 121.223 0.159 0.000 2.466 195 L HA 0.921 5.261 4.340 -0.000 0.000 0.258 195 L C -1.047 175.935 176.870 0.186 0.000 0.973 195 L CA -0.399 54.560 54.840 0.198 0.000 0.826 195 L CB 2.104 44.312 42.059 0.249 0.000 1.372 195 L HN 0.787 nan 8.230 nan 0.000 0.409 196 S N 1.752 117.590 115.700 0.230 0.000 2.595 196 S HA 0.813 5.283 4.470 -0.000 0.000 0.281 196 S C -0.994 173.861 174.600 0.426 0.000 1.117 196 S CA -0.602 57.747 58.200 0.248 0.000 0.873 196 S CB 1.818 65.128 63.200 0.183 0.000 1.108 196 S HN 0.835 nan 8.310 nan 0.000 0.477 197 S N 0.989 116.919 115.700 0.383 0.000 2.571 197 S HA 0.743 5.213 4.470 -0.000 0.000 0.284 197 S C -0.305 174.655 174.600 0.601 0.000 1.128 197 S CA -0.369 58.100 58.200 0.449 0.000 0.970 197 S CB 1.181 64.535 63.200 0.257 0.000 1.039 197 S HN 1.296 nan 8.310 nan 0.000 0.485 198 S N 2.895 118.952 115.700 0.596 0.000 2.738 198 S HA 0.911 5.381 4.470 -0.000 0.000 0.284 198 S C -0.316 174.417 174.600 0.222 0.000 1.146 198 S CA -0.653 57.799 58.200 0.420 0.000 0.997 198 S CB 1.479 64.938 63.200 0.431 0.000 1.081 198 S HN 1.499 nan 8.310 nan 0.000 0.553 199 V N 0.094 119.947 119.914 -0.102 0.000 3.036 199 V HA 0.548 4.668 4.120 -0.000 0.000 0.280 199 V C -1.627 174.261 176.094 -0.343 0.000 1.497 199 V CA -0.238 61.817 62.300 -0.408 0.000 0.982 199 V CB 1.787 32.852 31.823 -1.265 0.000 1.171 199 V HN 1.204 nan 8.190 nan 0.000 0.444 200 T N 5.453 119.858 114.554 -0.247 0.000 2.841 200 T HA 0.794 5.143 4.350 -0.000 0.000 0.283 200 T C -0.525 174.075 174.700 -0.166 0.000 1.000 200 T CA -0.148 61.846 62.100 -0.177 0.000 0.977 200 T CB 1.538 70.362 68.868 -0.074 0.000 0.979 200 T HN 1.481 nan 8.240 nan 0.000 0.446 201 V N 0.038 119.868 119.914 -0.139 0.000 3.141 201 V HA 0.901 5.021 4.120 -0.000 0.000 0.312 201 V C 0.128 176.207 176.094 -0.024 0.000 1.157 201 V CA -1.212 61.041 62.300 -0.079 0.000 1.041 201 V CB 1.542 33.324 31.823 -0.067 0.000 1.071 201 V HN 0.959 nan 8.190 nan 0.000 0.441 202 T N -0.010 114.546 114.554 0.004 0.000 2.913 202 T HA 0.294 4.643 4.350 -0.000 0.000 0.297 202 T C 1.283 176.017 174.700 0.058 0.000 1.029 202 T CA 0.382 62.495 62.100 0.022 0.000 1.104 202 T CB 0.858 69.737 68.868 0.019 0.000 0.964 202 T HN 1.069 nan 8.240 nan 0.000 0.532 203 S N 2.911 118.649 115.700 0.063 0.000 2.412 203 S HA -0.220 4.250 4.470 -0.000 0.000 0.246 203 S C 1.624 176.286 174.600 0.103 0.000 1.073 203 S CA 1.607 59.865 58.200 0.097 0.000 1.186 203 S CB -1.270 61.970 63.200 0.066 0.000 1.084 203 S HN 1.142 nan 8.310 nan 0.000 0.434 207 W N 5.069 126.355 121.300 -0.022 0.000 2.632 207 W HA 0.685 5.344 4.660 -0.000 0.000 0.328 207 W C -3.014 173.500 176.519 -0.008 0.000 1.044 207 W CA -1.899 55.435 57.345 -0.017 0.000 1.225 207 W CB 1.770 31.212 29.460 -0.030 0.000 1.396 207 W HN -0.067 nan 8.180 nan 0.000 0.499 211 Q N 1.886 121.688 119.800 0.005 0.000 2.252 211 Q HA 0.745 5.085 4.340 -0.000 0.000 0.256 211 Q C -0.559 175.494 176.000 0.089 0.000 1.020 211 Q CA -0.517 55.315 55.803 0.047 0.000 0.913 211 Q CB 1.194 29.975 28.738 0.070 0.000 1.286 211 Q HN 0.373 nan 8.270 nan 0.000 0.480 212 S N -0.264 115.501 115.700 0.108 0.000 2.566 212 S HA 0.703 5.173 4.470 -0.000 0.000 0.324 212 S C -0.492 174.217 174.600 0.183 0.000 1.081 212 S CA -0.749 57.544 58.200 0.154 0.000 1.105 212 S CB -0.010 63.255 63.200 0.108 0.000 0.981 212 S HN 0.460 nan 8.310 nan 0.000 0.464 213 I N 3.133 123.853 120.570 0.250 0.000 2.385 213 I HA 0.507 4.677 4.170 -0.000 0.000 0.294 213 I C 0.348 176.656 176.117 0.317 0.000 0.988 213 I CA -0.162 61.277 61.300 0.232 0.000 1.265 213 I CB 1.812 39.866 38.000 0.091 0.000 1.388 213 I HN 0.605 nan 8.210 nan 0.000 0.480 217 N N 4.375 122.922 118.700 -0.255 0.000 2.564 217 N HA 0.588 5.328 4.740 -0.000 0.000 0.248 217 N C -0.810 174.592 175.510 -0.180 0.000 0.986 217 N CA -0.553 52.404 53.050 -0.156 0.000 0.921 217 N CB 1.858 40.286 38.487 -0.098 0.000 1.136 217 N HN 0.449 nan 8.380 nan 0.000 0.509 218 V N 0.966 120.785 119.914 -0.159 0.000 2.630 218 V HA 0.872 4.992 4.120 -0.000 0.000 0.305 218 V C -0.276 175.748 176.094 -0.115 0.000 1.046 218 V CA -0.737 61.470 62.300 -0.155 0.000 0.934 218 V CB 1.588 33.316 31.823 -0.158 0.000 1.003 218 V HN 0.768 nan 8.190 nan 0.000 0.451 219 A N 2.722 125.472 122.820 -0.116 0.000 2.530 219 A HA 0.420 4.739 4.320 -0.000 0.000 0.279 219 A C -0.678 176.863 177.584 -0.073 0.000 1.109 219 A CA -0.491 51.495 52.037 -0.084 0.000 0.763 219 A CB 0.395 19.347 19.000 -0.081 0.000 1.257 219 A HN 0.989 nan 8.150 nan 0.000 0.424 220 H N 5.024 123.986 119.070 -0.180 0.000 3.067 220 H HA 0.190 4.745 4.556 -0.000 0.000 0.265 220 H C -1.904 173.341 175.328 -0.138 0.000 1.234 220 H CA -1.924 53.995 56.048 -0.214 0.000 1.452 220 H CB 0.927 30.576 29.762 -0.189 0.000 1.527 220 H HN 0.364 nan 8.280 nan 0.000 0.486 221 P HA -0.219 nan 4.420 nan 0.000 0.210 221 P C 1.286 178.390 177.300 -0.327 0.000 1.185 221 P CA 2.003 64.975 63.100 -0.214 0.000 0.924 221 P CB -0.013 31.598 31.700 -0.148 0.000 0.786 222 A N -0.668 121.901 122.820 -0.419 0.000 2.255 222 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 222 A C 1.724 179.078 177.584 -0.382 0.000 1.175 222 A CA 2.162 53.983 52.037 -0.360 0.000 0.682 222 A CB -1.359 17.487 19.000 -0.257 0.000 0.784 222 A HN 0.397 nan 8.150 nan 0.000 0.482 223 S N -3.271 112.119 115.700 -0.516 0.000 2.847 223 S HA 0.317 4.787 4.470 -0.000 0.000 0.254 223 S C 0.384 174.899 174.600 -0.143 0.000 1.039 223 S CA 0.643 58.690 58.200 -0.256 0.000 1.113 223 S CB -0.333 62.766 63.200 -0.169 0.000 1.092 223 S HN 0.884 nan 8.310 nan 0.000 0.620 224 S N 1.004 116.609 115.700 -0.158 0.000 3.706 224 S HA -0.125 4.345 4.470 -0.000 0.000 0.363 224 S C -0.099 174.466 174.600 -0.060 0.000 0.999 224 S CA 0.904 59.049 58.200 -0.092 0.000 1.143 224 S CB -2.339 60.825 63.200 -0.061 0.000 0.902 224 S HN 0.758 nan 8.310 nan 0.000 0.476 225 T N 2.220 116.737 114.554 -0.060 0.000 2.786 225 T HA 0.567 4.917 4.350 -0.000 0.000 0.283 225 T C -0.248 174.434 174.700 -0.029 0.000 0.992 225 T CA -0.654 61.436 62.100 -0.016 0.000 0.954 225 T CB 1.532 70.428 68.868 0.047 0.000 0.934 225 T HN 0.153 nan 8.240 nan 0.000 0.440 226 K N 3.242 123.623 120.400 -0.032 0.000 2.482 226 K HA 0.708 5.027 4.320 -0.000 0.000 0.251 226 K C -1.269 175.307 176.600 -0.040 0.000 0.936 226 K CA -0.617 55.645 56.287 -0.043 0.000 0.791 226 K CB 1.845 34.320 32.500 -0.042 0.000 1.213 226 K HN 0.553 nan 8.250 nan 0.000 0.428 227 V N -0.394 119.488 119.914 -0.053 0.000 3.206 227 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 227 V C -1.273 174.785 176.094 -0.061 0.000 1.257 227 V CA -1.114 61.154 62.300 -0.052 0.000 1.057 227 V CB 2.347 34.133 31.823 -0.062 0.000 1.075 227 V HN 0.739 nan 8.190 nan 0.000 0.443 228 D N 0.062 120.434 120.400 -0.047 0.000 2.947 228 D HA 0.711 5.351 4.640 -0.000 0.000 0.224 228 D C -1.333 174.955 176.300 -0.019 0.000 1.230 228 D CA -0.507 53.469 54.000 -0.040 0.000 0.871 228 D CB 2.331 43.122 40.800 -0.016 0.000 1.671 228 D HN 0.532 nan 8.370 nan 0.000 0.507 229 K N 1.172 121.565 120.400 -0.011 0.000 2.450 229 K HA 0.317 4.636 4.320 -0.000 0.000 0.257 229 K C -0.857 175.799 176.600 0.094 0.000 0.953 229 K CA -0.741 55.564 56.287 0.031 0.000 0.844 229 K CB 1.408 33.917 32.500 0.015 0.000 1.103 229 K HN 0.090 nan 8.250 nan 0.000 0.429 230 K N 4.509 124.973 120.400 0.107 0.000 2.278 230 K HA 0.136 4.456 4.320 -0.000 0.000 0.289 230 K C -0.168 176.549 176.600 0.194 0.000 1.080 230 K CA -0.359 56.016 56.287 0.148 0.000 0.934 230 K CB 0.311 32.881 32.500 0.117 0.000 1.093 230 K HN 0.527 nan 8.250 nan 0.000 0.459 231 I N 4.916 125.639 120.570 0.255 0.000 2.668 231 I HA -0.036 4.134 4.170 -0.000 0.000 0.309 231 I C 0.580 176.945 176.117 0.415 0.000 1.195 231 I CA 0.570 62.039 61.300 0.282 0.000 1.919 231 I CB -1.304 36.837 38.000 0.234 0.000 1.551 231 I HN 0.343 nan 8.210 nan 0.000 0.908 232 E N 6.005 126.394 120.200 0.314 0.000 2.331 232 E HA 0.330 4.680 4.350 -0.000 0.000 0.272 232 E C -2.095 174.713 176.600 0.347 0.000 1.036 232 E CA -1.684 54.893 56.400 0.294 0.000 0.864 232 E CB 0.568 30.364 29.700 0.160 0.000 1.035 232 E HN 0.267 nan 8.360 nan 0.000 0.408 233 P HA 0.148 nan 4.420 nan 0.000 0.272 233 P C 0.292 177.692 177.300 0.167 0.000 1.240 233 P CA -0.250 63.045 63.100 0.324 0.000 0.791 233 P CB 0.826 32.541 31.700 0.025 0.000 0.978 234 R N -0.853 119.741 120.500 0.157 0.000 2.025 234 R HA 0.048 4.388 4.340 -0.000 0.000 0.028 234 R C 0.323 176.680 176.300 0.095 0.000 0.838 234 R CA 1.241 57.400 56.100 0.098 0.000 3.352 234 R CB -1.188 29.162 30.300 0.083 0.000 0.693 234 R HN 0.676 nan 8.270 nan 0.000 0.592 235 G N 0.000 108.860 108.800 0.100 0.000 5.446 235 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 235 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 235 G CA 0.000 45.147 45.100 0.078 0.000 0.502 235 G HN 0.000 nan 8.290 nan 0.000 0.925