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_F 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 0.000 176.212 176.300 -0.147 0.000 2.045 1 D CA 0.000 53.943 54.000 -0.095 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 2 V N 1.728 121.472 119.914 -0.285 0.000 2.975 2 V HA 0.166 4.287 4.120 0.000 0.000 0.300 2 V C -0.406 175.537 176.094 -0.253 0.000 1.186 2 V CA 1.027 63.130 62.300 -0.329 0.000 1.311 2 V CB 0.615 31.830 31.823 -1.013 0.000 0.917 2 V HN 0.645 nan 8.190 nan 0.000 0.512 3 K N 5.235 125.593 120.400 -0.071 0.000 2.592 3 K HA 0.404 4.724 4.320 0.000 0.000 0.265 3 K C -2.167 174.451 176.600 0.030 0.000 1.006 3 K CA -0.805 55.461 56.287 -0.035 0.000 0.907 3 K CB 0.881 33.358 32.500 -0.039 0.000 1.309 3 K HN 0.548 nan 8.250 nan 0.000 0.452 4 L N 3.632 124.878 121.223 0.039 0.000 2.309 4 L HA 0.547 4.887 4.340 0.000 0.000 0.282 4 L C -0.478 176.400 176.870 0.015 0.000 1.036 4 L CA -0.889 53.972 54.840 0.036 0.000 0.806 4 L CB 1.615 43.697 42.059 0.038 0.000 1.220 4 L HN 0.380 nan 8.230 nan 0.000 0.429 5 V N 2.609 122.514 119.914 -0.015 0.000 2.398 5 V HA 0.303 4.423 4.120 0.000 0.000 0.282 5 V C -0.162 175.931 176.094 -0.002 0.000 1.014 5 V CA -0.855 61.441 62.300 -0.007 0.000 0.838 5 V CB 1.454 33.262 31.823 -0.025 0.000 1.018 5 V HN 0.717 nan 8.190 nan 0.000 0.432 6 E N 2.542 122.763 120.200 0.034 0.000 2.404 6 E HA 0.606 4.956 4.350 0.000 0.000 0.261 6 E C -0.033 176.607 176.600 0.066 0.000 1.074 6 E CA 0.045 56.505 56.400 0.099 0.000 0.917 6 E CB 0.811 30.612 29.700 0.169 0.000 0.965 6 E HN 0.801 nan 8.360 nan 0.000 0.433 7 S N -0.108 115.641 115.700 0.081 0.000 2.546 7 S HA 0.579 5.049 4.470 0.000 0.000 0.303 7 S C 0.128 174.736 174.600 0.014 0.000 1.067 7 S CA -0.577 57.639 58.200 0.027 0.000 0.944 7 S CB 0.749 63.949 63.200 -0.001 0.000 1.155 7 S HN 0.865 nan 8.310 nan 0.000 0.449 8 G N 1.047 109.843 108.800 -0.006 0.000 3.784 8 G HA2 0.343 4.303 3.960 0.000 0.000 0.220 8 G HA3 0.343 4.303 3.960 0.000 0.000 0.220 8 G C 0.456 175.320 174.900 -0.059 0.000 0.895 8 G CA 0.077 45.156 45.100 -0.036 0.000 0.939 8 G HN 1.291 nan 8.290 nan 0.000 0.708 9 G N -0.274 108.503 108.800 -0.038 0.000 2.594 9 G HA2 0.685 4.645 3.960 0.000 0.000 0.243 9 G HA3 0.685 4.645 3.960 0.000 0.000 0.243 9 G C 0.457 175.335 174.900 -0.037 0.000 1.229 9 G CA 0.402 45.478 45.100 -0.040 0.000 0.843 9 G HN 1.404 nan 8.290 nan 0.000 0.578 10 G N -0.934 107.849 108.800 -0.029 0.000 2.322 10 G HA2 0.403 4.364 3.960 0.000 0.000 0.295 10 G HA3 0.403 4.364 3.960 0.000 0.000 0.295 10 G C -1.440 173.467 174.900 0.012 0.000 1.369 10 G CA -0.976 44.115 45.100 -0.015 0.000 0.821 10 G HN 0.794 nan 8.290 nan 0.000 0.536 11 L N 0.671 121.919 121.223 0.042 0.000 2.331 11 L HA 0.670 5.010 4.340 0.000 0.000 0.278 11 L C -0.481 176.436 176.870 0.080 0.000 1.106 11 L CA -0.688 54.215 54.840 0.104 0.000 0.824 11 L CB 1.071 43.238 42.059 0.180 0.000 1.142 11 L HN 0.349 nan 8.230 nan 0.000 0.443 12 V N 4.167 124.130 119.914 0.083 0.000 2.569 12 V HA 0.296 4.416 4.120 0.000 0.000 0.301 12 V C -0.332 175.800 176.094 0.063 0.000 1.044 12 V CA -0.951 61.378 62.300 0.049 0.000 0.874 12 V CB 1.482 33.310 31.823 0.009 0.000 1.002 12 V HN 0.729 nan 8.190 nan 0.000 0.424 13 Q N 5.155 124.984 119.800 0.049 0.000 2.395 13 Q HA 0.196 4.536 4.340 0.000 0.000 0.271 13 Q C -2.200 173.822 176.000 0.036 0.000 1.026 13 Q CA -1.255 54.573 55.803 0.042 0.000 0.900 13 Q CB 0.589 29.342 28.738 0.025 0.000 1.266 13 Q HN 0.472 nan 8.270 nan 0.000 0.430 14 P HA -0.124 nan 4.420 nan 0.000 0.268 14 P C 0.635 177.950 177.300 0.025 0.000 1.208 14 P CA 0.951 64.072 63.100 0.036 0.000 0.777 14 P CB 0.551 32.270 31.700 0.032 0.000 0.875 15 G N 0.902 109.718 108.800 0.026 0.000 2.396 15 G HA2 -0.233 3.727 3.960 0.000 0.000 0.242 15 G HA3 -0.233 3.727 3.960 0.000 0.000 0.242 15 G C 0.691 175.600 174.900 0.014 0.000 1.069 15 G CA 0.301 45.412 45.100 0.018 0.000 0.633 15 G HN 0.902 nan 8.290 nan 0.000 0.517 16 G N -0.304 108.503 108.800 0.012 0.000 2.590 16 G HA2 0.509 4.469 3.960 0.000 0.000 0.276 16 G HA3 0.509 4.469 3.960 0.000 0.000 0.276 16 G C 0.070 174.964 174.900 -0.010 0.000 1.337 16 G CA 1.086 46.187 45.100 0.001 0.000 1.030 16 G HN 1.277 nan 8.290 nan 0.000 0.534 17 S N -1.403 114.278 115.700 -0.031 0.000 2.556 17 S HA 0.737 5.207 4.470 0.000 0.000 0.271 17 S C -0.716 173.829 174.600 -0.093 0.000 1.135 17 S CA -0.729 57.433 58.200 -0.063 0.000 0.858 17 S CB 2.350 65.517 63.200 -0.055 0.000 1.114 17 S HN 0.532 nan 8.310 nan 0.000 0.468 18 R N 1.413 121.819 120.500 -0.156 0.000 2.740 18 R HA 0.487 4.827 4.340 0.000 0.000 0.273 18 R C -1.430 174.737 176.300 -0.221 0.000 0.998 18 R CA -0.762 55.236 56.100 -0.170 0.000 0.900 18 R CB 2.141 32.322 30.300 -0.198 0.000 1.223 18 R HN 0.691 nan 8.270 nan 0.000 0.466 19 K N 3.705 124.009 120.400 -0.160 0.000 2.535 19 K HA 0.416 4.736 4.320 0.000 0.000 0.253 19 K C -0.822 175.716 176.600 -0.104 0.000 0.953 19 K CA -0.442 55.763 56.287 -0.137 0.000 0.863 19 K CB 0.788 33.260 32.500 -0.046 0.000 1.111 19 K HN 0.419 nan 8.250 nan 0.000 0.431 20 L N 1.851 122.962 121.223 -0.187 0.000 2.399 20 L HA 0.521 4.861 4.340 0.000 0.000 0.265 20 L C -0.114 176.767 176.870 0.019 0.000 1.089 20 L CA -0.904 53.864 54.840 -0.119 0.000 0.802 20 L CB 1.751 43.654 42.059 -0.260 0.000 1.180 20 L HN 0.565 nan 8.230 nan 0.000 0.454 21 S N -0.372 115.356 115.700 0.047 0.000 2.542 21 S HA 0.536 5.006 4.470 0.000 0.000 0.293 21 S C -1.082 173.552 174.600 0.055 0.000 1.089 21 S CA -0.702 57.447 58.200 -0.084 0.000 0.961 21 S CB 1.961 65.056 63.200 -0.175 0.000 1.062 21 S HN 0.756 nan 8.310 nan 0.000 0.483 22 c N 2.572 121.144 118.600 -0.048 0.000 2.547 22 c HA 0.808 5.378 4.570 0.000 0.000 0.327 22 c C 0.134 174.118 174.090 -0.177 0.000 1.076 22 c CA -0.455 55.846 56.329 -0.048 0.000 1.390 22 c CB -1.209 41.229 42.510 -0.119 0.000 1.918 22 c HN 1.011 nan 8.230 nan 0.000 0.438 23 A N 4.478 127.195 122.820 -0.173 0.000 2.331 23 A HA 0.844 5.164 4.320 0.000 0.000 0.283 23 A C 0.286 177.749 177.584 -0.201 0.000 1.142 23 A CA 0.261 52.155 52.037 -0.238 0.000 0.812 23 A CB 0.660 19.551 19.000 -0.183 0.000 1.074 23 A HN 2.008 nan 8.150 nan 0.000 0.497 24 A N 1.816 124.443 122.820 -0.322 0.000 2.374 24 A HA 0.881 5.201 4.320 0.000 0.000 0.317 24 A C -0.044 177.380 177.584 -0.268 0.000 1.094 24 A CA 0.077 52.004 52.037 -0.184 0.000 0.765 24 A CB 1.226 20.162 19.000 -0.108 0.000 1.268 24 A HN 2.196 nan 8.150 nan 0.000 0.438 25 S N -0.193 115.447 115.700 -0.100 0.000 2.537 25 S HA 0.706 5.176 4.470 0.000 0.000 0.270 25 S C 0.259 174.860 174.600 0.001 0.000 1.142 25 S CA 0.251 58.368 58.200 -0.138 0.000 0.870 25 S CB 1.171 64.310 63.200 -0.101 0.000 1.112 25 S HN 2.693 nan 8.310 nan 0.000 0.466 26 G N 0.568 109.351 108.800 -0.029 0.000 2.179 26 G HA2 -0.006 3.954 3.960 0.000 0.000 0.220 26 G HA3 -0.006 3.954 3.960 0.000 0.000 0.220 26 G C -0.284 174.738 174.900 0.202 0.000 0.990 26 G CA 0.310 45.448 45.100 0.063 0.000 0.646 26 G HN 2.007 nan 8.290 nan 0.000 0.517 27 F N -1.252 118.702 119.950 0.006 0.000 2.686 27 F HA 0.703 5.230 4.527 0.000 0.000 0.311 27 F C 0.099 176.012 175.800 0.188 0.000 1.128 27 F CA -0.995 57.062 58.000 0.095 0.000 0.946 27 F CB 0.462 39.488 39.000 0.043 0.000 1.336 27 F HN 0.236 nan 8.300 nan 0.000 0.457 28 T N 0.808 115.554 114.554 0.319 0.000 3.474 28 T HA 0.094 4.444 4.350 0.000 0.000 0.270 28 T C 0.860 175.733 174.700 0.289 0.000 1.079 28 T CA -0.217 62.002 62.100 0.198 0.000 1.110 28 T CB -0.751 68.240 68.868 0.206 0.000 1.087 28 T HN 0.599 nan 8.240 nan 0.000 0.784 29 F N 3.632 123.424 119.950 -0.264 0.000 2.082 29 F HA -0.263 4.264 4.527 0.000 0.000 0.298 29 F C 2.206 178.082 175.800 0.128 0.000 1.091 29 F CA 2.004 59.906 58.000 -0.164 0.000 1.230 29 F CB -0.892 37.931 39.000 -0.296 0.000 0.983 29 F HN 0.522 nan 8.300 nan 0.000 0.485 30 S N -0.924 114.833 115.700 0.095 0.000 2.559 30 S HA -0.152 4.318 4.470 0.000 0.000 0.250 30 S C 1.746 176.312 174.600 -0.055 0.000 0.977 30 S CA 1.113 59.299 58.200 -0.023 0.000 0.958 30 S CB -0.471 62.744 63.200 0.025 0.000 0.751 30 S HN 0.429 nan 8.310 nan 0.000 0.534 31 S N -0.232 115.467 115.700 -0.002 0.000 2.540 31 S HA 0.402 4.873 4.470 0.000 0.000 0.222 31 S C -0.049 174.336 174.600 -0.359 0.000 1.008 31 S CA -0.327 57.751 58.200 -0.203 0.000 0.939 31 S CB 0.253 63.258 63.200 -0.326 0.000 0.865 31 S HN 0.387 nan 8.310 nan 0.000 0.499 32 F N 1.218 121.171 119.950 0.005 0.000 2.538 32 F HA 0.679 5.207 4.527 0.001 0.000 0.325 32 F C 0.798 176.527 175.800 -0.117 0.000 1.066 32 F CA -1.175 56.827 58.000 0.002 0.000 0.946 32 F CB 0.891 39.947 39.000 0.093 0.000 1.199 32 F HN -0.013 nan 8.300 nan 0.000 0.473 33 G N 2.583 111.462 108.800 0.132 0.000 2.356 33 G HA2 0.535 4.495 3.960 0.000 0.000 0.298 33 G HA3 0.535 4.495 3.960 0.000 0.000 0.298 33 G C -0.495 174.341 174.900 -0.106 0.000 1.145 33 G CA -0.621 44.432 45.100 -0.077 0.000 0.850 33 G HN 0.299 nan 8.290 nan 0.000 0.487 34 M N 1.058 120.493 119.600 -0.276 0.000 2.513 34 M HA 0.517 4.997 4.480 0.000 0.000 0.291 34 M C -0.091 176.014 176.300 -0.325 0.000 1.190 34 M CA -0.496 54.675 55.300 -0.216 0.000 0.960 34 M CB 1.436 33.973 32.600 -0.105 0.000 1.517 34 M HN 0.499 nan 8.290 nan 0.000 0.499 35 H N -1.560 117.508 119.070 -0.003 0.000 2.985 35 H HA 0.400 4.956 4.556 0.000 0.000 0.360 35 H C -1.702 173.576 175.328 -0.082 0.000 1.221 35 H CA -0.430 55.710 56.048 0.155 0.000 1.121 35 H CB 1.613 31.514 29.762 0.232 0.000 1.854 35 H HN 0.676 nan 8.280 nan 0.000 0.551 36 W N 1.038 122.526 121.300 0.313 0.000 2.683 36 W HA 0.516 5.177 4.660 0.001 0.000 0.329 36 W C -0.891 175.768 176.519 0.234 0.000 1.037 36 W CA -0.490 57.010 57.345 0.258 0.000 1.232 36 W CB 1.819 31.425 29.460 0.244 0.000 1.390 36 W HN 0.127 nan 8.180 nan 0.000 0.465 37 V N 4.660 124.903 119.914 0.548 0.000 2.588 37 V HA 0.582 4.703 4.120 0.000 0.000 0.304 37 V C -0.311 176.011 176.094 0.380 0.000 1.042 37 V CA -1.177 61.398 62.300 0.458 0.000 0.877 37 V CB 1.732 33.927 31.823 0.619 0.000 0.996 37 V HN 0.576 nan 8.190 nan 0.000 0.425 38 R N 3.138 123.725 120.500 0.145 0.000 2.832 38 R HA 0.844 5.184 4.340 0.000 0.000 0.271 38 R C -0.771 175.545 176.300 0.026 0.000 0.996 38 R CA -0.902 55.131 56.100 -0.112 0.000 0.977 38 R CB 1.796 31.730 30.300 -0.611 0.000 1.168 38 R HN 0.631 nan 8.270 nan 0.000 0.482 39 Q N 1.566 121.391 119.800 0.042 0.000 2.374 39 Q HA 0.451 4.791 4.340 0.000 0.000 0.250 39 Q C -1.458 174.586 176.000 0.073 0.000 0.918 39 Q CA -0.625 55.231 55.803 0.088 0.000 0.778 39 Q CB 2.025 30.864 28.738 0.168 0.000 1.328 39 Q HN 0.888 nan 8.270 nan 0.000 0.445 40 A N 5.493 128.347 122.820 0.057 0.000 2.477 40 A HA 0.318 4.638 4.320 0.000 0.000 0.246 40 A C -1.660 175.969 177.584 0.076 0.000 1.078 40 A CA -0.786 51.293 52.037 0.071 0.000 0.770 40 A CB -0.131 18.910 19.000 0.069 0.000 1.011 40 A HN 0.810 nan 8.150 nan 0.000 0.494 41 P HA -0.269 nan 4.420 nan 0.000 0.231 41 P C 0.320 177.662 177.300 0.071 0.000 0.982 41 P CA 2.506 65.656 63.100 0.082 0.000 1.072 41 P CB 0.124 31.880 31.700 0.094 0.000 0.706 42 E N -2.173 118.066 120.200 0.064 0.000 4.170 42 E HA 0.239 4.589 4.350 0.000 0.000 0.215 42 E C -0.048 176.578 176.600 0.043 0.000 1.119 42 E CA -0.210 56.222 56.400 0.053 0.000 1.396 42 E CB 0.519 30.250 29.700 0.053 0.000 1.182 42 E HN 0.189 nan 8.360 nan 0.000 0.438 43 K N -0.796 119.630 120.400 0.043 0.000 2.047 43 K HA 0.635 4.955 4.320 0.000 0.000 0.244 43 K C 0.304 176.919 176.600 0.025 0.000 1.048 43 K CA -1.046 55.261 56.287 0.034 0.000 0.871 43 K CB 1.170 33.693 32.500 0.040 0.000 1.445 43 K HN 0.107 nan 8.250 nan 0.000 0.514 44 G N 0.341 109.152 108.800 0.019 0.000 2.537 44 G HA2 0.475 4.435 3.960 0.000 0.000 0.297 44 G HA3 0.475 4.435 3.960 0.000 0.000 0.297 44 G C -0.505 174.399 174.900 0.006 0.000 1.310 44 G CA -0.804 44.297 45.100 0.002 0.000 1.027 44 G HN 0.286 nan 8.290 nan 0.000 0.505 45 L N -0.212 120.998 121.223 -0.022 0.000 2.417 45 L HA 0.405 4.746 4.340 0.000 0.000 0.268 45 L C 0.371 177.279 176.870 0.064 0.000 1.158 45 L CA -0.018 54.816 54.840 -0.010 0.000 0.819 45 L CB 1.056 43.056 42.059 -0.097 0.000 1.112 45 L HN 0.584 nan 8.230 nan 0.000 0.458 46 E N 2.039 122.308 120.200 0.116 0.000 2.302 46 E HA 0.105 4.456 4.350 0.000 0.000 0.263 46 E C -1.486 175.258 176.600 0.240 0.000 0.897 46 E CA -0.779 55.716 56.400 0.158 0.000 0.809 46 E CB 1.044 30.805 29.700 0.101 0.000 1.270 46 E HN 0.473 nan 8.360 nan 0.000 0.410 47 W N 5.548 126.930 121.300 0.137 0.000 2.223 47 W HA 0.141 4.801 4.660 -0.000 0.000 0.334 47 W C -0.349 176.313 176.519 0.238 0.000 1.334 47 W CA 0.231 57.685 57.345 0.181 0.000 1.246 47 W CB 0.990 30.518 29.460 0.114 0.000 1.184 47 W HN 0.409 nan 8.180 nan 0.000 0.563 48 V N 4.543 124.091 119.914 -0.611 0.000 3.359 48 V HA 0.493 4.613 4.120 0.000 0.000 0.245 48 V C 0.602 176.371 176.094 -0.543 0.000 1.247 48 V CA 0.708 62.769 62.300 -0.399 0.000 1.145 48 V CB -0.397 31.517 31.823 0.151 0.000 0.906 48 V HN 0.762 nan 8.190 nan 0.000 0.464 49 A N -0.588 121.860 122.820 -0.619 0.000 2.586 49 A HA 0.749 5.069 4.320 0.000 0.000 0.291 49 A C -2.257 175.542 177.584 0.358 0.000 1.062 49 A CA -0.365 51.577 52.037 -0.158 0.000 0.666 49 A CB 1.471 20.571 19.000 0.166 0.000 1.281 49 A HN 0.390 nan 8.150 nan 0.000 0.421 50 Y N 0.225 120.687 120.300 0.270 0.000 2.442 50 Y HA 0.682 5.233 4.550 0.000 0.000 0.330 50 Y C -1.802 174.041 175.900 -0.096 0.000 1.100 50 Y CA -0.731 57.500 58.100 0.219 0.000 1.034 50 Y CB 1.409 40.164 38.460 0.492 0.000 1.285 50 Y HN 0.925 nan 8.280 nan 0.000 0.440 51 I N 6.787 126.729 120.570 -1.048 0.000 2.439 51 I HA 0.445 4.615 4.170 0.000 0.000 0.285 51 I C -0.419 175.015 176.117 -1.138 0.000 1.021 51 I CA -0.443 60.318 61.300 -0.898 0.000 1.091 51 I CB 1.197 38.969 38.000 -0.381 0.000 1.242 51 I HN 0.823 nan 8.210 nan 0.000 0.439 52 S N 3.971 119.077 115.700 -0.991 0.000 2.563 52 S HA -0.009 4.461 4.470 0.000 0.000 0.269 52 S C 1.477 175.861 174.600 -0.358 0.000 1.364 52 S CA 0.012 57.893 58.200 -0.532 0.000 1.010 52 S CB 1.003 64.052 63.200 -0.252 0.000 0.877 52 S HN 0.836 nan 8.310 nan 0.000 0.549 53 S N 1.743 117.302 115.700 -0.235 0.000 2.372 53 S HA -0.129 4.341 4.470 0.000 0.000 0.227 53 S C 1.795 176.277 174.600 -0.197 0.000 1.044 53 S CA 1.125 59.195 58.200 -0.216 0.000 1.050 53 S CB -1.575 61.528 63.200 -0.162 0.000 0.901 53 S HN 1.171 nan 8.310 nan 0.000 0.447 54 G N -0.134 108.574 108.800 -0.154 0.000 2.985 54 G HA2 0.345 4.305 3.960 0.000 0.000 0.209 54 G HA3 0.345 4.305 3.960 0.000 0.000 0.209 54 G C 0.454 175.288 174.900 -0.110 0.000 1.165 54 G CA 0.244 45.275 45.100 -0.114 0.000 0.776 54 G HN 0.870 nan 8.290 nan 0.000 0.541 55 S N -0.848 114.762 115.700 -0.150 0.000 3.561 55 S HA -0.203 4.267 4.470 0.000 0.000 0.318 55 S C 0.812 175.352 174.600 -0.100 0.000 1.181 55 S CA 0.730 58.852 58.200 -0.130 0.000 0.916 55 S CB -2.261 60.892 63.200 -0.079 0.000 0.966 55 S HN 1.106 nan 8.310 nan 0.000 0.550 56 S N -0.525 115.108 115.700 -0.110 0.000 2.422 56 S HA 0.630 5.100 4.470 0.000 0.000 0.226 56 S C -0.216 174.335 174.600 -0.080 0.000 1.242 56 S CA -0.347 57.809 58.200 -0.073 0.000 1.231 56 S CB 1.102 64.268 63.200 -0.056 0.000 1.067 56 S HN 0.458 nan 8.310 nan 0.000 0.462 57 T N 1.937 116.421 114.554 -0.117 0.000 3.976 57 T HA 0.171 4.521 4.350 0.000 0.000 0.365 57 T C -1.147 173.386 174.700 -0.277 0.000 0.833 57 T CA -0.397 61.621 62.100 -0.136 0.000 0.982 57 T CB 0.034 68.808 68.868 -0.158 0.000 1.266 57 T HN 0.469 nan 8.240 nan 0.000 0.441 58 I N 3.417 123.892 120.570 -0.159 0.000 2.689 58 I HA 0.663 4.833 4.170 0.000 0.000 0.299 58 I C -1.104 175.062 176.117 0.082 0.000 1.059 58 I CA -1.026 60.152 61.300 -0.204 0.000 1.055 58 I CB 2.017 39.917 38.000 -0.166 0.000 1.243 58 I HN 0.437 nan 8.210 nan 0.000 0.425 59 Y N 3.530 123.842 120.300 0.020 0.000 2.602 59 Y HA 0.635 5.185 4.550 0.000 0.000 0.342 59 Y C -0.866 175.040 175.900 0.011 0.000 1.029 59 Y CA -1.621 56.617 58.100 0.231 0.000 1.080 59 Y CB 1.709 40.532 38.460 0.604 0.000 1.284 59 Y HN 0.293 nan 8.280 nan 0.000 0.485 60 Y N -0.763 119.801 120.300 0.441 0.000 2.571 60 Y HA 0.662 5.212 4.550 0.000 0.000 0.341 60 Y C -0.202 175.699 175.900 0.003 0.000 1.076 60 Y CA -1.679 56.473 58.100 0.087 0.000 1.029 60 Y CB 1.710 40.220 38.460 0.084 0.000 1.308 60 Y HN 0.668 nan 8.280 nan 0.000 0.461 61 A N 1.544 124.342 122.820 -0.038 0.000 2.440 61 A HA 0.213 4.533 4.320 0.000 0.000 0.251 61 A C 0.717 178.330 177.584 0.047 0.000 1.089 61 A CA -0.241 51.797 52.037 0.002 0.000 0.779 61 A CB 0.118 19.050 19.000 -0.113 0.000 1.022 61 A HN 0.858 nan 8.150 nan 0.000 0.492 62 D N 1.673 122.124 120.400 0.085 0.000 2.158 62 D HA -0.189 4.452 4.640 0.000 0.000 0.197 62 D C 2.158 178.438 176.300 -0.034 0.000 0.995 62 D CA 2.276 56.298 54.000 0.036 0.000 0.846 62 D CB -0.529 40.300 40.800 0.050 0.000 0.941 62 D HN 0.797 nan 8.370 nan 0.000 0.456 63 T N -1.138 113.389 114.554 -0.045 0.000 2.833 63 T HA -0.127 4.224 4.350 0.000 0.000 0.269 63 T C 1.982 176.544 174.700 -0.231 0.000 1.054 63 T CA 1.661 63.702 62.100 -0.098 0.000 1.135 63 T CB -0.432 68.398 68.868 -0.063 0.000 0.869 63 T HN 0.197 nan 8.240 nan 0.000 0.466 64 V N -3.004 116.729 119.914 -0.303 0.000 3.645 64 V HA 0.431 4.551 4.120 0.000 0.000 0.275 64 V C 0.551 176.360 176.094 -0.474 0.000 1.356 64 V CA -0.947 60.994 62.300 -0.598 0.000 1.051 64 V CB -0.750 30.577 31.823 -0.827 0.000 0.828 64 V HN 0.151 nan 8.190 nan 0.000 0.441 65 K N 1.929 122.158 120.400 -0.285 0.000 2.513 65 K HA 0.258 4.578 4.320 0.000 0.000 0.275 65 K C 1.455 177.890 176.600 -0.275 0.000 1.025 65 K CA 1.605 57.734 56.287 -0.263 0.000 1.125 65 K CB -0.175 32.269 32.500 -0.093 0.000 0.843 65 K HN 0.719 nan 8.250 nan 0.000 0.486 66 G N 3.108 111.713 108.800 -0.324 0.000 2.900 66 G HA2 -0.414 3.547 3.960 0.000 0.000 0.223 66 G HA3 -0.414 3.547 3.960 0.000 0.000 0.223 66 G C 1.028 175.836 174.900 -0.153 0.000 1.293 66 G CA 0.412 45.397 45.100 -0.193 0.000 0.792 66 G HN 0.650 nan 8.290 nan 0.000 0.527 67 R N -0.324 120.084 120.500 -0.153 0.000 2.148 67 R HA 0.265 4.605 4.340 0.000 0.000 0.223 67 R C 0.498 176.932 176.300 0.225 0.000 1.088 67 R CA 0.802 56.897 56.100 -0.010 0.000 0.985 67 R CB -0.026 30.252 30.300 -0.036 0.000 0.880 67 R HN 0.317 nan 8.270 nan 0.000 0.451 68 F N 0.387 120.200 119.950 -0.229 0.000 2.458 68 F HA 0.359 4.886 4.527 0.000 0.000 0.330 68 F C 0.306 175.996 175.800 -0.184 0.000 1.082 68 F CA -1.408 56.480 58.000 -0.187 0.000 0.995 68 F CB 1.896 40.811 39.000 -0.142 0.000 1.170 68 F HN -0.320 nan 8.300 nan 0.000 0.478 69 T N 4.300 118.940 114.554 0.143 0.000 2.840 69 T HA 0.474 4.824 4.350 0.000 0.000 0.287 69 T C -0.248 174.588 174.700 0.226 0.000 0.991 69 T CA -0.384 61.844 62.100 0.214 0.000 0.964 69 T CB 1.314 70.236 68.868 0.090 0.000 0.954 69 T HN 0.467 nan 8.240 nan 0.000 0.438 70 I N 3.163 123.941 120.570 0.347 0.000 2.677 70 I HA 0.721 4.891 4.170 0.000 0.000 0.305 70 I C -0.248 175.972 176.117 0.172 0.000 0.988 70 I CA 0.077 61.517 61.300 0.232 0.000 1.260 70 I CB 1.011 39.129 38.000 0.197 0.000 1.410 70 I HN 0.858 nan 8.210 nan 0.000 0.523 71 S N 5.417 121.253 115.700 0.227 0.000 2.622 71 S HA 0.534 5.004 4.470 0.000 0.000 0.275 71 S C -1.182 173.646 174.600 0.380 0.000 1.112 71 S CA -1.193 57.113 58.200 0.177 0.000 0.837 71 S CB 1.548 64.771 63.200 0.038 0.000 1.082 71 S HN 0.935 nan 8.310 nan 0.000 0.456 72 R N -0.280 120.400 120.500 0.301 0.000 2.740 72 R HA 0.765 5.105 4.340 0.000 0.000 0.273 72 R C -2.106 174.422 176.300 0.379 0.000 0.998 72 R CA -0.744 55.644 56.100 0.478 0.000 0.900 72 R CB 1.534 32.009 30.300 0.292 0.000 1.223 72 R HN 0.547 nan 8.270 nan 0.000 0.466 73 D N 1.009 121.729 120.400 0.533 0.000 2.456 73 D HA 0.207 4.847 4.640 0.000 0.000 0.287 73 D C 0.062 176.566 176.300 0.339 0.000 1.186 73 D CA -0.517 53.686 54.000 0.339 0.000 0.916 73 D CB 0.513 41.517 40.800 0.341 0.000 1.029 73 D HN 0.541 nan 8.370 nan 0.000 0.498 74 N N 2.213 121.107 118.700 0.323 0.000 2.089 74 N HA -0.169 4.572 4.740 0.000 0.000 0.198 74 N C -1.009 174.646 175.510 0.242 0.000 1.017 74 N CA 1.533 54.793 53.050 0.350 0.000 0.880 74 N CB -0.693 37.883 38.487 0.149 0.000 1.042 74 N HN 0.504 nan 8.380 nan 0.000 0.446 75 P HA -0.083 nan 4.420 nan 0.000 0.219 75 P C 0.546 177.865 177.300 0.032 0.000 1.150 75 P CA 1.393 64.534 63.100 0.069 0.000 0.814 75 P CB 0.014 31.744 31.700 0.050 0.000 0.787 76 K N -0.192 120.233 120.400 0.040 0.000 2.469 76 K HA 0.093 4.413 4.320 0.000 0.000 0.201 76 K C -0.064 176.438 176.600 -0.165 0.000 1.028 76 K CA -0.271 56.001 56.287 -0.025 0.000 1.170 76 K CB -0.622 31.898 32.500 0.032 0.000 0.874 76 K HN -0.056 nan 8.250 nan 0.000 0.507 77 N N 1.727 120.270 118.700 -0.261 0.000 2.698 77 N HA -0.157 4.583 4.740 0.000 0.000 0.258 77 N C -1.366 173.486 175.510 -1.097 0.000 0.978 77 N CA 1.218 53.738 53.050 -0.884 0.000 0.777 77 N CB -0.986 37.101 38.487 -0.668 0.000 0.907 77 N HN 0.106 nan 8.380 nan 0.000 0.543 78 T N 0.108 114.245 114.554 -0.694 0.000 2.928 78 T HA 0.507 4.857 4.350 0.000 0.000 0.296 78 T C -0.189 174.477 174.700 -0.057 0.000 1.000 78 T CA -0.688 61.141 62.100 -0.452 0.000 0.989 78 T CB 1.999 70.612 68.868 -0.424 0.000 1.005 78 T HN 0.206 nan 8.240 nan 0.000 0.442 79 L N 3.243 124.457 121.223 -0.014 0.000 2.375 79 L HA 0.887 5.228 4.340 0.000 0.000 0.268 79 L C -1.611 175.291 176.870 0.053 0.000 1.058 79 L CA -0.194 54.817 54.840 0.284 0.000 0.803 79 L CB 0.525 42.758 42.059 0.291 0.000 1.212 79 L HN 0.584 nan 8.230 nan 0.000 0.451 80 F N 3.178 123.366 119.950 0.397 0.000 2.626 80 F HA 0.624 5.152 4.527 0.001 0.000 0.311 80 F C -0.860 175.043 175.800 0.172 0.000 1.088 80 F CA -0.691 57.475 58.000 0.277 0.000 0.949 80 F CB 1.732 40.803 39.000 0.117 0.000 1.322 80 F HN 0.274 nan 8.300 nan 0.000 0.461 81 L N 2.479 123.708 121.223 0.011 0.000 2.491 81 L HA 0.413 4.753 4.340 0.000 0.000 0.267 81 L C -1.493 175.157 176.870 -0.366 0.000 0.971 81 L CA -0.622 53.981 54.840 -0.394 0.000 0.857 81 L CB 1.729 43.035 42.059 -1.254 0.000 1.226 81 L HN 0.680 nan 8.230 nan 0.000 0.408 82 Q N 4.778 124.440 119.800 -0.230 0.000 2.278 82 Q HA 0.552 4.892 4.340 0.000 0.000 0.257 82 Q C -1.245 174.541 176.000 -0.356 0.000 0.928 82 Q CA 0.098 55.762 55.803 -0.232 0.000 0.932 82 Q CB 1.530 30.203 28.738 -0.107 0.000 1.221 82 Q HN 0.593 nan 8.270 nan 0.000 0.434 83 M N 2.438 121.766 119.600 -0.453 0.000 2.404 83 M HA 0.574 5.054 4.480 0.000 0.000 0.338 83 M C -0.702 175.506 176.300 -0.153 0.000 1.150 83 M CA -0.538 54.441 55.300 -0.534 0.000 1.016 83 M CB 2.353 34.474 32.600 -0.797 0.000 1.672 83 M HN 0.548 nan 8.290 nan 0.000 0.448 84 T N 0.345 114.931 114.554 0.054 0.000 2.993 84 T HA 0.328 4.678 4.350 0.000 0.000 0.312 84 T C -0.227 174.538 174.700 0.109 0.000 1.115 84 T CA -0.574 61.560 62.100 0.057 0.000 1.027 84 T CB 1.567 70.457 68.868 0.037 0.000 1.116 84 T HN 0.747 nan 8.240 nan 0.000 0.464 85 S N 1.272 117.008 115.700 0.060 0.000 3.787 85 S HA -0.122 4.349 4.470 0.000 0.000 0.321 85 S C 0.331 174.978 174.600 0.078 0.000 1.119 85 S CA -0.140 58.090 58.200 0.051 0.000 0.918 85 S CB -1.502 61.716 63.200 0.030 0.000 0.913 85 S HN 0.675 nan 8.310 nan 0.000 0.506 86 L N 1.758 123.036 121.223 0.091 0.000 2.700 86 L HA 0.006 4.346 4.340 0.000 0.000 0.272 86 L C 1.280 178.199 176.870 0.083 0.000 1.176 86 L CA 0.709 55.615 54.840 0.111 0.000 0.961 86 L CB 0.081 42.178 42.059 0.064 0.000 1.249 86 L HN 0.331 nan 8.230 nan 0.000 0.487 87 R N 1.465 122.017 120.500 0.086 0.000 2.519 87 R HA 0.230 4.571 4.340 0.000 0.000 0.244 87 R C 1.388 177.738 176.300 0.084 0.000 1.241 87 R CA -0.315 55.824 56.100 0.065 0.000 1.120 87 R CB 0.331 30.659 30.300 0.047 0.000 1.333 87 R HN 0.540 nan 8.270 nan 0.000 0.587 88 S N 0.780 116.524 115.700 0.074 0.000 2.371 88 S HA -0.103 4.367 4.470 0.000 0.000 0.224 88 S C 1.533 176.195 174.600 0.103 0.000 1.029 88 S CA 1.117 59.370 58.200 0.088 0.000 0.978 88 S CB -0.203 63.040 63.200 0.070 0.000 0.833 88 S HN 0.485 nan 8.310 nan 0.000 0.466 89 E N 1.983 122.236 120.200 0.088 0.000 2.209 89 E HA -0.136 4.214 4.350 0.000 0.000 0.196 89 E C 1.141 177.823 176.600 0.136 0.000 0.993 89 E CA 1.119 57.575 56.400 0.092 0.000 0.819 89 E CB -0.342 29.395 29.700 0.063 0.000 0.745 89 E HN 0.363 nan 8.360 nan 0.000 0.477 90 D N 0.431 120.930 120.400 0.165 0.000 2.384 90 D HA -0.062 4.578 4.640 0.000 0.000 0.222 90 D C 0.019 176.514 176.300 0.326 0.000 0.976 90 D CA 0.737 54.901 54.000 0.274 0.000 0.915 90 D CB -0.343 40.628 40.800 0.285 0.000 0.896 90 D HN 0.068 nan 8.370 nan 0.000 0.523 91 T N 1.102 115.793 114.554 0.228 0.000 2.829 91 T HA 0.422 4.772 4.350 0.000 0.000 0.293 91 T C 0.259 175.094 174.700 0.225 0.000 0.970 91 T CA 0.229 62.462 62.100 0.222 0.000 1.168 91 T CB 0.697 69.668 68.868 0.172 0.000 0.911 91 T HN 0.201 nan 8.240 nan 0.000 0.535 92 A N 4.050 127.031 122.820 0.269 0.000 2.375 92 A HA 0.633 4.954 4.320 0.000 0.000 0.299 92 A C -1.520 176.179 177.584 0.192 0.000 1.044 92 A CA -0.937 51.200 52.037 0.166 0.000 0.585 92 A CB 0.673 19.690 19.000 0.027 0.000 1.438 92 A HN 0.652 nan 8.150 nan 0.000 0.574 93 M N 0.786 120.433 119.600 0.079 0.000 2.129 93 M HA 0.663 5.144 4.480 0.000 0.000 0.348 93 M C -1.955 174.353 176.300 0.013 0.000 1.116 93 M CA -0.093 55.232 55.300 0.041 0.000 1.022 93 M CB 0.344 32.908 32.600 -0.060 0.000 1.599 93 M HN 0.459 nan 8.290 nan 0.000 0.449 94 Y N 5.426 125.768 120.300 0.070 0.000 2.518 94 Y HA 0.384 4.934 4.550 0.000 0.000 0.344 94 Y C -1.090 175.029 175.900 0.366 0.000 0.982 94 Y CA -0.174 58.099 58.100 0.287 0.000 1.234 94 Y CB 0.086 38.677 38.460 0.219 0.000 1.114 94 Y HN 0.545 nan 8.280 nan 0.000 0.515 95 Y N 1.769 122.337 120.300 0.447 0.000 2.354 95 Y HA 0.510 5.060 4.550 -0.000 0.000 0.322 95 Y C 0.636 176.631 175.900 0.159 0.000 1.253 95 Y CA -1.267 57.033 58.100 0.334 0.000 1.272 95 Y CB 0.948 39.636 38.460 0.379 0.000 1.255 95 Y HN 0.613 nan 8.280 nan 0.000 0.500 96 c N 0.287 118.873 118.600 -0.022 0.000 2.614 96 c HA 1.024 5.594 4.570 0.000 0.000 0.320 96 c C -0.501 173.430 174.090 -0.265 0.000 1.200 96 c CA -0.893 55.076 56.329 -0.600 0.000 1.700 96 c CB 0.625 42.466 42.510 -1.115 0.000 2.275 96 c HN 1.067 nan 8.230 nan 0.000 0.492 97 A N 2.530 125.129 122.820 -0.369 0.000 2.547 97 A HA 0.786 5.107 4.320 0.000 0.000 0.297 97 A C -0.645 176.755 177.584 -0.308 0.000 1.056 97 A CA -0.585 51.156 52.037 -0.494 0.000 0.688 97 A CB 1.067 19.286 19.000 -1.302 0.000 1.282 97 A HN 1.129 nan 8.150 nan 0.000 0.400 98 R N 1.132 121.462 120.500 -0.282 0.000 2.543 98 R HA 0.442 4.782 4.340 0.000 0.000 0.277 98 R C 0.722 177.011 176.300 -0.017 0.000 1.074 98 R CA 0.941 56.924 56.100 -0.195 0.000 1.076 98 R CB 0.710 30.736 30.300 -0.457 0.000 0.993 98 R HN 0.932 nan 8.270 nan 0.000 0.459 99 G N 0.804 109.684 108.800 0.132 0.000 2.940 99 G HA2 0.161 4.121 3.960 0.000 0.000 0.164 99 G HA3 0.161 4.121 3.960 0.000 0.000 0.164 99 G C -0.780 174.337 174.900 0.361 0.000 1.326 99 G CA -0.214 45.049 45.100 0.273 0.000 1.020 99 G HN 0.760 nan 8.290 nan 0.000 0.586 100 D N -1.201 119.382 120.400 0.304 0.000 2.746 100 D HA -0.140 4.501 4.640 0.000 0.000 0.236 100 D C 0.698 177.271 176.300 0.456 0.000 1.129 100 D CA 0.395 54.587 54.000 0.320 0.000 0.691 100 D CB -1.120 39.854 40.800 0.290 0.000 1.077 100 D HN 0.313 nan 8.370 nan 0.000 0.432 101 Y N -1.163 119.256 120.300 0.199 0.000 2.465 101 Y HA -0.159 4.392 4.550 0.001 0.000 0.289 101 Y C 1.204 177.200 175.900 0.160 0.000 1.150 101 Y CA 0.396 58.573 58.100 0.128 0.000 1.293 101 Y CB -0.561 37.931 38.460 0.053 0.000 0.977 101 Y HN 0.257 nan 8.280 nan 0.000 0.556 102 Y N 1.021 121.415 120.300 0.158 0.000 2.683 102 Y HA 0.319 4.870 4.550 0.000 0.000 0.355 102 Y C 1.579 177.521 175.900 0.071 0.000 1.199 102 Y CA 0.344 58.492 58.100 0.079 0.000 1.654 102 Y CB -0.140 38.343 38.460 0.040 0.000 1.361 102 Y HN 0.325 nan 8.280 nan 0.000 0.493 103 G N 0.835 109.733 108.800 0.164 0.000 2.550 103 G HA2 -0.445 3.516 3.960 0.000 0.000 0.233 103 G HA3 -0.445 3.516 3.960 0.000 0.000 0.233 103 G C 1.702 176.673 174.900 0.118 0.000 1.170 103 G CA 0.953 46.121 45.100 0.113 0.000 0.693 103 G HN 0.841 nan 8.290 nan 0.000 0.512 104 S N 0.823 116.633 115.700 0.183 0.000 2.455 104 S HA -0.364 4.107 4.470 0.000 0.000 0.252 104 S C 1.716 176.419 174.600 0.172 0.000 1.075 104 S CA 2.561 60.920 58.200 0.264 0.000 1.038 104 S CB -0.370 63.089 63.200 0.433 0.000 0.835 104 S HN 2.032 nan 8.310 nan 0.000 0.482 105 R N 0.432 120.966 120.500 0.056 0.000 1.377 105 R HA -0.185 4.155 4.340 0.000 0.000 0.030 105 R C 0.940 177.171 176.300 -0.115 0.000 0.958 105 R CA 1.427 57.520 56.100 -0.012 0.000 1.957 105 R CB -2.122 28.201 30.300 0.037 0.000 0.198 105 R HN 0.747 nan 8.270 nan 0.000 0.728 106 G N 0.324 109.057 108.800 -0.113 0.000 2.712 106 G HA2 0.447 4.407 3.960 0.000 0.000 0.258 106 G HA3 0.447 4.407 3.960 0.000 0.000 0.258 106 G C -0.454 174.088 174.900 -0.597 0.000 1.241 106 G CA 0.319 45.210 45.100 -0.349 0.000 0.923 106 G HN 1.090 nan 8.290 nan 0.000 0.548 107 A N -0.635 121.550 122.820 -1.059 0.000 2.500 107 A HA 0.585 4.905 4.320 0.000 0.000 0.288 107 A C -1.778 175.220 177.584 -0.977 0.000 1.045 107 A CA -0.566 50.969 52.037 -0.837 0.000 0.830 107 A CB 0.700 19.276 19.000 -0.707 0.000 1.337 107 A HN 0.653 nan 8.150 nan 0.000 0.400 108 Y N 0.394 120.569 120.300 -0.209 0.000 2.373 108 Y HA 0.625 5.175 4.550 -0.000 0.000 0.336 108 Y C -0.459 175.353 175.900 -0.147 0.000 0.979 108 Y CA -0.803 57.220 58.100 -0.129 0.000 1.080 108 Y CB 1.330 39.656 38.460 -0.224 0.000 1.190 108 Y HN 0.750 nan 8.280 nan 0.000 0.446 109 W N 1.113 122.475 121.300 0.104 0.000 2.485 109 W HA 0.723 5.383 4.660 0.001 0.000 0.364 109 W C 0.697 177.287 176.519 0.119 0.000 1.171 109 W CA -0.442 56.957 57.345 0.090 0.000 1.304 109 W CB 1.032 30.520 29.460 0.046 0.000 1.335 109 W HN 0.674 nan 8.180 nan 0.000 0.643 110 G N -0.430 108.611 108.800 0.402 0.000 2.606 110 G HA2 0.292 4.253 3.960 0.000 0.000 0.262 110 G HA3 0.292 4.253 3.960 0.000 0.000 0.262 110 G C -0.058 175.067 174.900 0.375 0.000 1.394 110 G CA -0.446 44.826 45.100 0.286 0.000 1.044 110 G HN 0.550 nan 8.290 nan 0.000 0.553 111 Q N -0.947 118.984 119.800 0.219 0.000 2.391 111 Q HA 0.350 4.691 4.340 0.000 0.000 0.211 111 Q C 1.008 176.975 176.000 -0.054 0.000 0.908 111 Q CA 0.417 56.311 55.803 0.153 0.000 0.920 111 Q CB 0.680 29.459 28.738 0.067 0.000 1.056 111 Q HN 1.052 nan 8.270 nan 0.000 0.523 112 G N 1.190 109.894 108.800 -0.161 0.000 2.777 112 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 112 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 112 G C -0.669 174.105 174.900 -0.211 0.000 1.177 112 G CA -0.137 44.645 45.100 -0.530 0.000 0.775 112 G HN 0.085 nan 8.290 nan 0.000 0.613 113 T N 0.439 114.955 114.554 -0.064 0.000 2.908 113 T HA 0.691 5.041 4.350 0.000 0.000 0.290 113 T C -0.492 174.230 174.700 0.036 0.000 1.034 113 T CA -0.479 61.626 62.100 0.009 0.000 1.010 113 T CB 1.396 70.306 68.868 0.070 0.000 1.068 113 T HN 1.703 nan 8.240 nan 0.000 0.481 114 L N 5.291 126.526 121.223 0.020 0.000 2.305 114 L HA 0.796 5.136 4.340 0.000 0.000 0.284 114 L C -0.912 175.989 176.870 0.052 0.000 1.013 114 L CA -0.623 54.246 54.840 0.049 0.000 0.819 114 L CB 1.282 43.345 42.059 0.005 0.000 1.227 114 L HN 0.461 nan 8.230 nan 0.000 0.417 115 V N 5.213 125.192 119.914 0.108 0.000 2.378 115 V HA 0.641 4.761 4.120 0.000 0.000 0.288 115 V C -0.474 175.679 176.094 0.098 0.000 1.016 115 V CA 0.063 62.394 62.300 0.052 0.000 0.840 115 V CB 1.751 33.536 31.823 -0.063 0.000 0.994 115 V HN 0.927 nan 8.190 nan 0.000 0.431 116 T N 6.421 121.023 114.554 0.080 0.000 2.771 116 T HA 0.576 4.926 4.350 0.000 0.000 0.281 116 T C -0.422 174.368 174.700 0.150 0.000 0.982 116 T CA -0.355 61.819 62.100 0.124 0.000 0.978 116 T CB 1.395 70.323 68.868 0.100 0.000 0.930 116 T HN 0.546 nan 8.240 nan 0.000 0.447 117 V N 4.039 124.048 119.914 0.159 0.000 2.350 117 V HA 0.758 4.878 4.120 0.000 0.000 0.285 117 V C 0.087 176.270 176.094 0.147 0.000 1.014 117 V CA -0.410 61.973 62.300 0.137 0.000 0.831 117 V CB 0.590 32.479 31.823 0.110 0.000 1.000 117 V HN 1.148 nan 8.190 nan 0.000 0.433 118 S N 4.023 119.810 115.700 0.145 0.000 2.683 118 S HA 0.843 5.313 4.470 0.000 0.000 0.269 118 S C 0.189 174.813 174.600 0.041 0.000 1.165 118 S CA 0.063 58.321 58.200 0.096 0.000 0.840 118 S CB 1.461 64.732 63.200 0.119 0.000 1.169 118 S HN 0.898 nan 8.310 nan 0.000 0.490 119 A N 1.852 124.660 122.820 -0.020 0.000 2.618 119 A HA 0.811 5.132 4.320 0.000 0.000 0.199 119 A C 1.529 179.035 177.584 -0.129 0.000 1.666 119 A CA 1.290 53.295 52.037 -0.052 0.000 0.621 119 A CB -1.908 17.057 19.000 -0.059 0.000 1.172 119 A HN 2.722 nan 8.150 nan 0.000 0.489 120 A N -1.731 120.956 122.820 -0.221 0.000 6.319 120 A HA 0.063 4.384 4.320 0.000 0.000 0.281 120 A C 0.303 177.730 177.584 -0.261 0.000 2.002 120 A CA 1.738 53.538 52.037 -0.395 0.000 0.752 120 A CB -1.181 17.229 19.000 -0.985 0.000 1.139 120 A HN 1.762 nan 8.150 nan 0.000 0.391 125 T N 2.813 117.587 114.554 0.368 0.000 2.767 125 T HA 0.708 5.058 4.350 0.000 0.000 0.284 125 T C 0.601 175.521 174.700 0.366 0.000 0.973 125 T CA -0.489 61.785 62.100 0.289 0.000 0.996 125 T CB 1.316 70.316 68.868 0.219 0.000 0.927 125 T HN 0.778 nan 8.240 nan 0.000 0.456 126 A N 5.938 128.923 122.820 0.275 0.000 2.425 126 A HA 0.590 4.910 4.320 0.000 0.000 0.249 126 A C -1.997 175.699 177.584 0.187 0.000 1.084 126 A CA -1.200 51.005 52.037 0.279 0.000 0.781 126 A CB -0.130 18.964 19.000 0.157 0.000 1.019 126 A HN 0.548 nan 8.150 nan 0.000 0.490 127 P HA 0.333 nan 4.420 nan 0.000 0.281 127 P C -0.467 176.834 177.300 0.002 0.000 1.264 127 P CA -0.369 62.798 63.100 0.112 0.000 0.824 127 P CB 1.322 33.110 31.700 0.147 0.000 1.092 128 S N -0.344 115.315 115.700 -0.069 0.000 2.565 128 S HA 0.463 4.933 4.470 0.000 0.000 0.290 128 S C -0.344 173.996 174.600 -0.434 0.000 1.150 128 S CA -0.584 57.434 58.200 -0.303 0.000 1.058 128 S CB 0.875 63.832 63.200 -0.405 0.000 1.032 128 S HN 0.217 nan 8.310 nan 0.000 0.510 129 V N 3.745 123.342 119.914 -0.529 0.000 2.376 129 V HA 0.383 4.503 4.120 0.000 0.000 0.287 129 V C -1.602 174.245 176.094 -0.412 0.000 1.015 129 V CA -0.677 61.409 62.300 -0.358 0.000 0.834 129 V CB 0.487 32.202 31.823 -0.181 0.000 1.001 129 V HN 0.793 nan 8.190 nan 0.000 0.428 130 Y N 6.376 126.698 120.300 0.037 0.000 2.331 130 Y HA 0.523 5.073 4.550 0.000 0.000 0.338 130 Y C -2.109 173.825 175.900 0.057 0.000 0.992 130 Y CA -3.224 54.903 58.100 0.045 0.000 1.121 130 Y CB 1.675 40.162 38.460 0.044 0.000 1.184 130 Y HN 0.405 nan 8.280 nan 0.000 0.469 131 P HA 0.149 nan 4.420 nan 0.000 0.281 131 P C -0.615 176.783 177.300 0.164 0.000 1.252 131 P CA -0.081 63.125 63.100 0.176 0.000 0.778 131 P CB 1.346 33.144 31.700 0.163 0.000 0.895 132 L N 3.024 124.339 121.223 0.152 0.000 2.397 132 L HA 0.328 4.668 4.340 0.000 0.000 0.263 132 L C 0.940 177.829 176.870 0.032 0.000 1.136 132 L CA -0.598 54.300 54.840 0.097 0.000 1.019 132 L CB 0.245 42.365 42.059 0.102 0.000 1.352 132 L HN 0.386 nan 8.230 nan 0.000 0.420 133 A N 4.118 126.964 122.820 0.044 0.000 2.409 133 A HA 0.399 4.719 4.320 0.000 0.000 0.262 133 A C -1.481 176.091 177.584 -0.020 0.000 1.113 133 A CA -1.058 50.984 52.037 0.009 0.000 0.790 133 A CB 0.396 19.489 19.000 0.155 0.000 1.046 133 A HN 0.407 nan 8.150 nan 0.000 0.496 134 P HA -0.278 nan 4.420 nan 0.000 0.211 134 P C 1.297 178.615 177.300 0.030 0.000 0.906 134 P CA 2.409 65.463 63.100 -0.077 0.000 1.017 134 P CB 0.083 31.704 31.700 -0.132 0.000 0.717 135 V N -3.149 116.826 119.914 0.102 0.000 1.738 135 V HA -0.331 3.790 4.120 0.000 0.000 0.060 135 V C 0.428 176.555 176.094 0.054 0.000 0.534 135 V CA 2.047 64.402 62.300 0.090 0.000 1.490 135 V CB -1.839 30.031 31.823 0.078 0.000 1.715 135 V HN 0.535 nan 8.190 nan 0.000 0.814 136 C N -2.370 116.952 119.300 0.037 0.000 4.118 136 C HA 0.365 4.825 4.460 0.000 0.000 0.383 136 C C 1.385 176.378 174.990 0.005 0.000 3.019 136 C CA -0.445 58.586 59.018 0.021 0.000 1.604 136 C CB -1.211 26.538 27.740 0.015 0.000 2.368 136 C HN 0.998 nan 8.230 nan 0.000 0.317 137 G N 1.609 110.406 108.800 -0.005 0.000 3.414 137 G HA2 0.384 4.344 3.960 0.000 0.000 0.258 137 G HA3 0.384 4.344 3.960 0.000 0.000 0.258 137 G C 0.153 175.042 174.900 -0.019 0.000 1.348 137 G CA 0.157 45.239 45.100 -0.029 0.000 1.319 137 G HN 0.751 nan 8.290 nan 0.000 0.555 142 T N -0.597 113.961 114.554 0.007 0.000 5.270 142 T HA 0.193 4.544 4.350 0.000 0.000 0.266 142 T C 1.637 176.345 174.700 0.014 0.000 2.220 142 T CA 1.109 63.215 62.100 0.010 0.000 3.806 142 T CB -1.364 67.510 68.868 0.009 0.000 0.150 142 T HN 1.611 nan 8.240 nan 0.000 0.488 143 G N 1.004 109.815 108.800 0.019 0.000 2.383 143 G HA2 -0.337 3.623 3.960 0.000 0.000 0.229 143 G HA3 -0.337 3.623 3.960 0.000 0.000 0.229 143 G C 1.081 175.999 174.900 0.029 0.000 1.089 143 G CA 1.085 46.200 45.100 0.026 0.000 0.640 143 G HN 1.547 nan 8.290 nan 0.000 0.510 144 S N 0.061 115.775 115.700 0.023 0.000 2.558 144 S HA 0.511 4.981 4.470 0.000 0.000 0.217 144 S C 0.885 175.499 174.600 0.024 0.000 0.975 144 S CA 1.096 59.309 58.200 0.022 0.000 0.912 144 S CB 0.172 63.381 63.200 0.016 0.000 0.776 144 S HN 1.875 nan 8.310 nan 0.000 0.526 145 S N 0.304 116.017 115.700 0.022 0.000 2.542 145 S HA 0.748 5.218 4.470 0.000 0.000 0.293 145 S C -1.038 173.571 174.600 0.015 0.000 1.089 145 S CA -0.798 57.410 58.200 0.014 0.000 0.961 145 S CB 1.921 65.124 63.200 0.004 0.000 1.062 145 S HN 0.370 nan 8.310 nan 0.000 0.483 146 V N 2.863 122.778 119.914 0.003 0.000 2.447 146 V HA 0.665 4.786 4.120 0.000 0.000 0.292 146 V C -0.250 175.765 176.094 -0.130 0.000 1.021 146 V CA -0.115 62.173 62.300 -0.021 0.000 0.850 146 V CB 1.347 33.223 31.823 0.089 0.000 1.005 146 V HN 1.247 nan 8.190 nan 0.000 0.426 147 T N 5.478 119.946 114.554 -0.144 0.000 2.875 147 T HA 0.810 5.160 4.350 0.000 0.000 0.284 147 T C -0.712 173.819 174.700 -0.282 0.000 0.995 147 T CA -0.544 61.445 62.100 -0.185 0.000 1.060 147 T CB 1.566 70.382 68.868 -0.087 0.000 0.967 147 T HN 0.425 nan 8.240 nan 0.000 0.476 148 L N 1.623 122.640 121.223 -0.343 0.000 2.309 148 L HA 0.938 5.278 4.340 0.000 0.000 0.261 148 L C 0.593 177.386 176.870 -0.129 0.000 1.021 148 L CA -0.358 54.272 54.840 -0.351 0.000 0.823 148 L CB 2.218 43.925 42.059 -0.587 0.000 1.366 148 L HN 1.147 nan 8.230 nan 0.000 0.423 149 G N -1.156 107.693 108.800 0.082 0.000 2.727 149 G HA2 0.628 4.589 3.960 0.000 0.000 0.289 149 G HA3 0.628 4.589 3.960 0.000 0.000 0.289 149 G C -2.099 173.050 174.900 0.416 0.000 1.418 149 G CA -0.510 44.786 45.100 0.326 0.000 0.818 149 G HN 0.689 nan 8.290 nan 0.000 0.486 150 c N -0.212 118.594 118.600 0.344 0.000 2.782 150 c HA 0.734 5.305 4.570 0.000 0.000 0.328 150 c C -1.364 172.811 174.090 0.141 0.000 1.145 150 c CA -0.676 55.760 56.329 0.177 0.000 1.358 150 c CB 0.692 43.171 42.510 -0.053 0.000 1.841 150 c HN 0.823 nan 8.230 nan 0.000 0.477 151 L N 6.028 127.339 121.223 0.147 0.000 2.287 151 L HA 0.756 5.096 4.340 0.000 0.000 0.287 151 L C -0.693 176.255 176.870 0.129 0.000 1.022 151 L CA 0.038 54.982 54.840 0.174 0.000 0.814 151 L CB 1.646 43.861 42.059 0.259 0.000 1.217 151 L HN 0.543 nan 8.230 nan 0.000 0.420 152 V N 5.715 125.701 119.914 0.120 0.000 2.284 152 V HA 0.446 4.566 4.120 0.000 0.000 0.274 152 V C -0.248 175.953 176.094 0.178 0.000 1.023 152 V CA -0.706 61.659 62.300 0.108 0.000 0.808 152 V CB 0.673 32.560 31.823 0.106 0.000 1.035 152 V HN 0.795 nan 8.190 nan 0.000 0.445 153 K N 2.281 122.771 120.400 0.149 0.000 2.318 153 K HA 0.830 5.150 4.320 0.000 0.000 0.249 153 K C 0.508 177.162 176.600 0.089 0.000 0.942 153 K CA -0.164 56.194 56.287 0.118 0.000 0.808 153 K CB 2.164 34.758 32.500 0.157 0.000 1.189 153 K HN 0.854 nan 8.250 nan 0.000 0.428 154 G N 1.446 110.247 108.800 0.001 0.000 2.132 154 G HA2 -0.261 3.699 3.960 0.000 0.000 0.228 154 G HA3 -0.261 3.699 3.960 0.000 0.000 0.228 154 G C -0.543 174.393 174.900 0.059 0.000 1.000 154 G CA 0.642 45.752 45.100 0.017 0.000 0.693 154 G HN 0.797 nan 8.290 nan 0.000 0.515 155 Y N -1.608 118.732 120.300 0.066 0.000 2.545 155 Y HA 0.896 5.446 4.550 0.000 0.000 0.324 155 Y C -0.338 175.691 175.900 0.214 0.000 1.220 155 Y CA -3.100 55.001 58.100 0.001 0.000 1.290 155 Y CB 1.197 39.443 38.460 -0.358 0.000 1.355 155 Y HN 0.667 nan 8.280 nan 0.000 0.516 156 F N 1.863 122.033 119.950 0.367 0.000 2.689 156 F HA 0.454 4.981 4.527 0.001 0.000 0.314 156 F C -3.188 172.915 175.800 0.505 0.000 1.068 156 F CA -1.692 56.581 58.000 0.455 0.000 1.023 156 F CB 1.509 40.670 39.000 0.268 0.000 1.264 156 F HN 0.501 nan 8.300 nan 0.000 0.474 157 P HA 0.305 nan 4.420 nan 0.000 0.325 157 P C -0.986 176.214 177.300 -0.166 0.000 1.298 157 P CA -0.188 62.427 63.100 -0.807 0.000 0.771 157 P CB 1.366 32.529 31.700 -0.895 0.000 1.389 158 E N 0.111 120.089 120.200 -0.369 0.000 2.349 158 E HA 0.318 4.668 4.350 0.000 0.000 0.262 158 E C -1.711 174.799 176.600 -0.150 0.000 1.088 158 E CA -1.172 55.056 56.400 -0.287 0.000 0.899 158 E CB 0.075 29.528 29.700 -0.413 0.000 1.044 158 E HN 0.430 nan 8.360 nan 0.000 0.420 159 P HA 0.409 nan 4.420 nan 0.000 0.307 159 P C -1.013 176.155 177.300 -0.220 0.000 1.307 159 P CA -0.570 62.421 63.100 -0.183 0.000 0.814 159 P CB 1.500 33.122 31.700 -0.130 0.000 1.311 160 V N -1.705 118.025 119.914 -0.308 0.000 3.078 160 V HA 0.592 4.712 4.120 0.000 0.000 0.311 160 V C -1.237 174.725 176.094 -0.221 0.000 1.138 160 V CA -0.379 61.715 62.300 -0.342 0.000 1.007 160 V CB 2.177 33.580 31.823 -0.700 0.000 1.045 160 V HN 0.618 nan 8.190 nan 0.000 0.432 161 T N 6.153 120.600 114.554 -0.179 0.000 2.815 161 T HA 0.541 4.891 4.350 0.000 0.000 0.289 161 T C -0.498 174.104 174.700 -0.164 0.000 1.000 161 T CA -0.056 61.957 62.100 -0.145 0.000 0.958 161 T CB 1.000 69.801 68.868 -0.111 0.000 0.944 161 T HN 0.737 nan 8.240 nan 0.000 0.442 171 S N -0.618 115.109 115.700 0.046 0.000 3.295 171 S HA -0.251 4.219 4.470 0.000 0.000 0.353 171 S C 1.386 175.995 174.600 0.016 0.000 1.155 171 S CA 2.056 60.265 58.200 0.015 0.000 0.996 171 S CB -1.050 62.159 63.200 0.015 0.000 0.932 171 S HN 1.048 nan 8.310 nan 0.000 0.556 172 G N -0.606 108.215 108.800 0.034 0.000 2.659 172 G HA2 -0.307 3.653 3.960 0.000 0.000 0.202 172 G HA3 -0.307 3.653 3.960 0.000 0.000 0.202 172 G C 0.895 175.826 174.900 0.052 0.000 1.186 172 G CA 0.406 45.525 45.100 0.032 0.000 0.783 172 G HN 0.861 nan 8.290 nan 0.000 0.521 173 S N 0.386 116.115 115.700 0.048 0.000 2.433 173 S HA -0.230 4.241 4.470 0.000 0.000 0.276 173 S C 1.101 175.734 174.600 0.054 0.000 1.122 173 S CA 1.899 60.127 58.200 0.047 0.000 1.277 173 S CB -0.418 62.812 63.200 0.050 0.000 1.198 173 S HN 1.243 nan 8.310 nan 0.000 0.440 174 L N 2.346 123.621 121.223 0.086 0.000 2.342 174 L HA 0.334 4.674 4.340 0.000 0.000 0.285 174 L C 0.316 177.247 176.870 0.102 0.000 1.095 174 L CA 0.189 55.075 54.840 0.077 0.000 0.843 174 L CB 0.279 42.389 42.059 0.086 0.000 1.201 174 L HN 0.255 nan 8.230 nan 0.000 0.445 175 S N 1.092 116.820 115.700 0.046 0.000 3.031 175 S HA 0.326 4.796 4.470 0.000 0.000 0.253 175 S C 0.329 174.924 174.600 -0.009 0.000 0.996 175 S CA -0.487 57.736 58.200 0.039 0.000 1.098 175 S CB 0.014 63.229 63.200 0.026 0.000 1.042 175 S HN 0.503 nan 8.310 nan 0.000 0.593 176 S N 0.834 116.514 115.700 -0.035 0.000 2.594 176 S HA 0.808 5.278 4.470 0.000 0.000 0.296 176 S C 0.118 174.654 174.600 -0.106 0.000 1.124 176 S CA 0.388 58.547 58.200 -0.067 0.000 1.011 176 S CB 1.047 64.218 63.200 -0.047 0.000 1.016 176 S HN 1.461 nan 8.310 nan 0.000 0.485 180 H N 2.992 122.024 119.070 -0.064 0.000 2.866 180 H HA 0.526 5.082 4.556 0.001 0.000 0.287 180 H C -0.534 174.431 175.328 -0.605 0.000 1.106 180 H CA -0.147 55.704 56.048 -0.327 0.000 1.396 180 H CB 1.893 31.447 29.762 -0.347 0.000 1.469 180 H HN 0.862 nan 8.280 nan 0.000 0.500 181 T N 4.780 119.131 114.554 -0.338 0.000 2.743 181 T HA 0.261 4.611 4.350 0.000 0.000 0.293 181 T C 0.444 174.885 174.700 -0.431 0.000 0.945 181 T CA -0.406 61.529 62.100 -0.275 0.000 1.030 181 T CB 0.097 68.906 68.868 -0.098 0.000 0.912 181 T HN 0.154 nan 8.240 nan 0.000 0.483 182 F N 4.433 124.445 119.950 0.102 0.000 2.370 182 F HA 0.403 4.931 4.527 0.001 0.000 0.324 182 F C -1.351 174.488 175.800 0.066 0.000 1.116 182 F CA -2.430 55.618 58.000 0.080 0.000 1.123 182 F CB 0.058 39.101 39.000 0.072 0.000 1.238 182 F HN 0.335 nan 8.300 nan 0.000 0.536 183 P HA 0.211 nan 4.420 nan 0.000 0.272 183 P C -0.979 176.412 177.300 0.151 0.000 1.230 183 P CA -0.357 62.819 63.100 0.128 0.000 0.788 183 P CB 0.802 32.566 31.700 0.108 0.000 0.949 184 A N 1.898 124.793 122.820 0.125 0.000 2.366 184 A HA 0.460 4.780 4.320 0.000 0.000 0.249 184 A C -0.200 177.499 177.584 0.190 0.000 1.084 184 A CA -0.278 51.853 52.037 0.157 0.000 0.794 184 A CB 0.174 19.251 19.000 0.128 0.000 1.034 184 A HN 0.386 nan 8.150 nan 0.000 0.491 185 V N 1.785 121.823 119.914 0.206 0.000 2.709 185 V HA 0.354 4.474 4.120 0.000 0.000 0.308 185 V C -0.776 175.388 176.094 0.117 0.000 1.062 185 V CA -0.540 61.858 62.300 0.164 0.000 0.901 185 V CB 1.683 33.554 31.823 0.080 0.000 1.003 185 V HN 0.824 nan 8.190 nan 0.000 0.425 186 L N 4.237 125.463 121.223 0.005 0.000 2.265 186 L HA 0.662 5.002 4.340 0.000 0.000 0.288 186 L C -0.329 176.445 176.870 -0.160 0.000 1.058 186 L CA 0.362 55.022 54.840 -0.299 0.000 0.809 186 L CB 1.227 43.076 42.059 -0.351 0.000 1.179 186 L HN 0.767 nan 8.230 nan 0.000 0.429 187 Q N 3.552 123.246 119.800 -0.176 0.000 2.304 187 Q HA 0.693 5.033 4.340 0.000 0.000 0.270 187 Q C -0.463 175.466 176.000 -0.119 0.000 1.035 187 Q CA -0.142 55.598 55.803 -0.105 0.000 0.781 187 Q CB 1.693 30.387 28.738 -0.074 0.000 1.261 187 Q HN 0.859 nan 8.270 nan 0.000 0.444 192 L N -0.215 120.883 121.223 -0.210 0.000 2.491 192 L HA 0.605 4.945 4.340 0.000 0.000 0.254 192 L C -1.248 175.402 176.870 -0.367 0.000 1.048 192 L CA -1.015 53.727 54.840 -0.163 0.000 0.855 192 L CB 1.780 43.784 42.059 -0.091 0.000 1.466 192 L HN -0.101 nan 8.230 nan 0.000 0.409 193 Y N -0.760 119.349 120.300 -0.318 0.000 2.509 193 Y HA 0.667 5.218 4.550 0.001 0.000 0.341 193 Y C -0.110 175.415 175.900 -0.625 0.000 1.038 193 Y CA -0.561 57.202 58.100 -0.561 0.000 1.089 193 Y CB 2.561 40.415 38.460 -1.010 0.000 1.241 193 Y HN 0.325 nan 8.280 nan 0.000 0.468 194 T N 3.873 118.337 114.554 -0.149 0.000 2.912 194 T HA 0.689 5.039 4.350 0.000 0.000 0.299 194 T C -1.666 173.086 174.700 0.088 0.000 1.052 194 T CA -0.684 61.396 62.100 -0.033 0.000 0.996 194 T CB 1.524 70.399 68.868 0.011 0.000 1.070 194 T HN 0.607 nan 8.240 nan 0.000 0.465 195 L N 1.769 123.093 121.223 0.169 0.000 2.518 195 L HA 0.900 5.240 4.340 0.000 0.000 0.257 195 L C -1.229 175.752 176.870 0.186 0.000 0.980 195 L CA -0.378 54.581 54.840 0.198 0.000 0.837 195 L CB 2.114 44.316 42.059 0.237 0.000 1.410 195 L HN 0.820 nan 8.230 nan 0.000 0.410 196 S N 1.500 117.339 115.700 0.232 0.000 2.579 196 S HA 0.807 5.278 4.470 0.000 0.000 0.272 196 S C -1.107 173.720 174.600 0.379 0.000 1.141 196 S CA -0.559 57.793 58.200 0.254 0.000 0.843 196 S CB 1.735 65.075 63.200 0.232 0.000 1.122 196 S HN 0.870 nan 8.310 nan 0.000 0.468 197 S N 0.993 116.892 115.700 0.331 0.000 2.571 197 S HA 0.763 5.234 4.470 0.000 0.000 0.284 197 S C -0.475 174.457 174.600 0.553 0.000 1.128 197 S CA -0.326 58.090 58.200 0.359 0.000 0.970 197 S CB 1.222 64.529 63.200 0.179 0.000 1.039 197 S HN 1.399 nan 8.310 nan 0.000 0.485 198 S N 2.793 118.811 115.700 0.530 0.000 2.690 198 S HA 0.900 5.370 4.470 0.000 0.000 0.291 198 S C -0.496 174.235 174.600 0.218 0.000 1.138 198 S CA -0.697 57.740 58.200 0.396 0.000 1.013 198 S CB 1.561 65.005 63.200 0.407 0.000 1.053 198 S HN 1.368 nan 8.310 nan 0.000 0.539 199 V N 0.614 120.459 119.914 -0.115 0.000 3.000 199 V HA 0.656 4.777 4.120 0.000 0.000 0.300 199 V C -1.451 174.439 176.094 -0.340 0.000 1.251 199 V CA -0.201 61.851 62.300 -0.414 0.000 0.972 199 V CB 2.053 33.106 31.823 -1.283 0.000 1.065 199 V HN 1.178 nan 8.190 nan 0.000 0.431 200 T N 5.601 120.014 114.554 -0.235 0.000 2.841 200 T HA 0.772 5.122 4.350 0.000 0.000 0.283 200 T C -0.521 174.086 174.700 -0.155 0.000 1.000 200 T CA -0.251 61.750 62.100 -0.164 0.000 0.977 200 T CB 1.484 70.315 68.868 -0.063 0.000 0.979 200 T HN 1.379 nan 8.240 nan 0.000 0.446 201 V N -0.025 119.812 119.914 -0.128 0.000 3.102 201 V HA 0.891 5.011 4.120 0.000 0.000 0.312 201 V C 0.181 176.265 176.094 -0.016 0.000 1.135 201 V CA -1.250 61.008 62.300 -0.070 0.000 1.022 201 V CB 1.496 33.285 31.823 -0.057 0.000 1.056 201 V HN 0.957 nan 8.190 nan 0.000 0.436 202 T N 0.017 114.575 114.554 0.008 0.000 2.918 202 T HA 0.270 4.621 4.350 0.000 0.000 0.302 202 T C 1.302 176.037 174.700 0.058 0.000 1.045 202 T CA 0.392 62.507 62.100 0.025 0.000 1.114 202 T CB 0.838 69.718 68.868 0.020 0.000 0.965 202 T HN 1.073 nan 8.240 nan 0.000 0.540 203 S N 2.873 118.611 115.700 0.063 0.000 2.412 203 S HA -0.215 4.255 4.470 0.000 0.000 0.246 203 S C 1.616 176.273 174.600 0.095 0.000 1.073 203 S CA 1.576 59.831 58.200 0.093 0.000 1.186 203 S CB -1.257 61.981 63.200 0.064 0.000 1.084 203 S HN 1.130 nan 8.310 nan 0.000 0.434 207 W N 5.201 126.486 121.300 -0.025 0.000 2.587 207 W HA 0.682 5.341 4.660 -0.001 0.000 0.324 207 W C -2.996 173.517 176.519 -0.011 0.000 1.040 207 W CA -1.901 55.432 57.345 -0.020 0.000 1.222 207 W CB 1.726 31.166 29.460 -0.034 0.000 1.381 207 W HN -0.059 nan 8.180 nan 0.000 0.483 211 Q N 1.870 121.669 119.800 -0.002 0.000 2.385 211 Q HA 0.753 5.093 4.340 0.000 0.000 0.262 211 Q C -0.540 175.512 176.000 0.087 0.000 1.050 211 Q CA -0.529 55.300 55.803 0.044 0.000 0.903 211 Q CB 1.201 29.980 28.738 0.068 0.000 1.325 211 Q HN 0.367 nan 8.270 nan 0.000 0.485 212 S N -0.338 115.427 115.700 0.108 0.000 2.640 212 S HA 0.698 5.168 4.470 0.000 0.000 0.320 212 S C -0.539 174.167 174.600 0.177 0.000 1.097 212 S CA -0.743 57.549 58.200 0.154 0.000 1.092 212 S CB 0.007 63.272 63.200 0.109 0.000 0.988 212 S HN 0.466 nan 8.310 nan 0.000 0.470 213 I N 3.220 123.933 120.570 0.238 0.000 2.385 213 I HA 0.485 4.655 4.170 0.000 0.000 0.294 213 I C 0.335 176.629 176.117 0.295 0.000 0.988 213 I CA -0.163 61.265 61.300 0.213 0.000 1.265 213 I CB 1.821 39.863 38.000 0.070 0.000 1.388 213 I HN 0.618 nan 8.210 nan 0.000 0.480 217 N N 4.396 122.949 118.700 -0.245 0.000 2.558 217 N HA 0.578 5.318 4.740 0.000 0.000 0.242 217 N C -0.756 174.647 175.510 -0.178 0.000 0.979 217 N CA -0.540 52.418 53.050 -0.153 0.000 0.931 217 N CB 1.831 40.260 38.487 -0.097 0.000 1.122 217 N HN 0.451 nan 8.380 nan 0.000 0.508 218 V N 1.026 120.846 119.914 -0.157 0.000 2.547 218 V HA 0.851 4.971 4.120 0.000 0.000 0.299 218 V C -0.256 175.768 176.094 -0.116 0.000 1.040 218 V CA -0.739 61.467 62.300 -0.156 0.000 0.913 218 V CB 1.520 33.247 31.823 -0.160 0.000 0.992 218 V HN 0.766 nan 8.190 nan 0.000 0.449 219 A N 3.022 125.771 122.820 -0.117 0.000 2.499 219 A HA 0.437 4.758 4.320 0.000 0.000 0.280 219 A C -0.681 176.864 177.584 -0.065 0.000 1.135 219 A CA -0.487 51.501 52.037 -0.080 0.000 0.744 219 A CB 0.376 19.330 19.000 -0.077 0.000 1.213 219 A HN 0.995 nan 8.150 nan 0.000 0.434 220 H N 4.998 123.963 119.070 -0.175 0.000 2.911 220 H HA 0.218 4.774 4.556 0.000 0.000 0.273 220 H C -1.934 173.314 175.328 -0.133 0.000 1.157 220 H CA -2.053 53.870 56.048 -0.207 0.000 1.402 220 H CB 1.030 30.686 29.762 -0.178 0.000 1.463 220 H HN 0.369 nan 8.280 nan 0.000 0.475 221 P HA -0.199 nan 4.420 nan 0.000 0.210 221 P C 1.231 178.363 177.300 -0.281 0.000 1.185 221 P CA 1.848 64.847 63.100 -0.168 0.000 0.924 221 P CB 0.006 31.638 31.700 -0.114 0.000 0.786 222 A N -0.638 121.961 122.820 -0.368 0.000 2.285 222 A HA -0.132 4.188 4.320 0.000 0.000 0.214 222 A C 1.611 178.956 177.584 -0.398 0.000 1.188 222 A CA 2.000 53.833 52.037 -0.341 0.000 0.707 222 A CB -1.343 17.518 19.000 -0.232 0.000 0.771 222 A HN 0.383 nan 8.150 nan 0.000 0.488 223 S N -3.365 112.022 115.700 -0.521 0.000 2.960 223 S HA 0.311 4.781 4.470 0.000 0.000 0.256 223 S C 0.351 174.862 174.600 -0.148 0.000 1.017 223 S CA 0.625 58.654 58.200 -0.284 0.000 1.144 223 S CB -0.430 62.628 63.200 -0.237 0.000 1.109 223 S HN 0.812 nan 8.310 nan 0.000 0.638 224 S N 1.126 116.736 115.700 -0.150 0.000 3.628 224 S HA -0.122 4.348 4.470 0.000 0.000 0.373 224 S C -0.090 174.477 174.600 -0.054 0.000 0.968 224 S CA 0.983 59.133 58.200 -0.084 0.000 1.215 224 S CB -2.185 60.981 63.200 -0.057 0.000 0.912 224 S HN 0.792 nan 8.310 nan 0.000 0.495 225 T N 2.145 116.668 114.554 -0.051 0.000 2.812 225 T HA 0.601 4.952 4.350 0.000 0.000 0.282 225 T C -0.309 174.378 174.700 -0.021 0.000 0.990 225 T CA -0.702 61.391 62.100 -0.010 0.000 0.960 225 T CB 1.720 70.617 68.868 0.048 0.000 0.948 225 T HN 0.152 nan 8.240 nan 0.000 0.438 226 K N 2.991 123.375 120.400 -0.027 0.000 2.513 226 K HA 0.717 5.037 4.320 0.000 0.000 0.251 226 K C -1.336 175.241 176.600 -0.038 0.000 0.939 226 K CA -0.608 55.656 56.287 -0.039 0.000 0.793 226 K CB 1.960 34.436 32.500 -0.039 0.000 1.241 226 K HN 0.563 nan 8.250 nan 0.000 0.431 227 V N -0.512 119.371 119.914 -0.050 0.000 3.206 227 V HA 0.657 4.778 4.120 0.000 0.000 0.305 227 V C -1.330 174.730 176.094 -0.056 0.000 1.257 227 V CA -1.102 61.168 62.300 -0.049 0.000 1.057 227 V CB 2.332 34.119 31.823 -0.060 0.000 1.075 227 V HN 0.756 nan 8.190 nan 0.000 0.443 228 D N -0.131 120.244 120.400 -0.042 0.000 2.947 228 D HA 0.704 5.345 4.640 0.000 0.000 0.224 228 D C -1.363 174.930 176.300 -0.012 0.000 1.230 228 D CA -0.486 53.493 54.000 -0.034 0.000 0.871 228 D CB 2.298 43.091 40.800 -0.012 0.000 1.671 228 D HN 0.539 nan 8.370 nan 0.000 0.507 229 K N 1.127 121.527 120.400 -0.001 0.000 2.450 229 K HA 0.324 4.645 4.320 0.000 0.000 0.257 229 K C -0.869 175.791 176.600 0.100 0.000 0.953 229 K CA -0.754 55.557 56.287 0.041 0.000 0.844 229 K CB 1.424 33.943 32.500 0.031 0.000 1.103 229 K HN 0.090 nan 8.250 nan 0.000 0.429 230 K N 4.563 125.029 120.400 0.109 0.000 2.278 230 K HA 0.135 4.455 4.320 0.000 0.000 0.289 230 K C -0.169 176.545 176.600 0.191 0.000 1.080 230 K CA -0.342 56.033 56.287 0.147 0.000 0.934 230 K CB 0.305 32.876 32.500 0.118 0.000 1.093 230 K HN 0.537 nan 8.250 nan 0.000 0.459 231 I N 5.018 125.735 120.570 0.244 0.000 2.668 231 I HA -0.032 4.138 4.170 0.000 0.000 0.309 231 I C 0.606 176.954 176.117 0.386 0.000 1.195 231 I CA 0.594 62.049 61.300 0.259 0.000 1.919 231 I CB -1.207 36.911 38.000 0.196 0.000 1.551 231 I HN 0.345 nan 8.210 nan 0.000 0.908 232 E N 6.377 126.760 120.200 0.306 0.000 2.301 232 E HA 0.339 4.689 4.350 0.000 0.000 0.275 232 E C -2.112 174.703 176.600 0.359 0.000 1.030 232 E CA -1.681 54.901 56.400 0.303 0.000 0.852 232 E CB 0.638 30.439 29.700 0.169 0.000 1.060 232 E HN 0.278 nan 8.360 nan 0.000 0.401 233 P HA 0.165 nan 4.420 nan 0.000 0.272 233 P C 0.255 177.662 177.300 0.179 0.000 1.240 233 P CA -0.251 63.060 63.100 0.350 0.000 0.791 233 P CB 0.874 32.608 31.700 0.057 0.000 0.978 234 R N -0.583 120.016 120.500 0.165 0.000 2.687 234 R HA 0.068 4.408 4.340 0.000 0.000 0.028 234 R C 0.328 176.686 176.300 0.096 0.000 0.824 234 R CA 1.182 57.343 56.100 0.102 0.000 3.308 234 R CB -1.119 29.233 30.300 0.086 0.000 0.773 234 R HN 0.667 nan 8.270 nan 0.000 0.563 235 G N 0.000 108.858 108.800 0.096 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 45.144 45.100 0.073 0.000 0.502 235 G HN 0.000 nan 8.290 nan 0.000 0.925