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 1kc5_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVKLQQSGPG LVKPSQSLSL TCTVTGYSIT SDYAWNWIRQ FPGNKLEWMA DATA SEQUENCE YISYSGSTTY NPSLKSRISI TRDTSKNQFF LQLNSVTTED TAIYYCARGG DATA SEQUENCE TGFDYWGAGT TLTVSAAATT PPSVYPLAPG SATAAASMVT LGCLVKGYFP DATA SEQUENCE EPVTVTWNSG ALSSGVHTFP AVLQSDLYTL SSSVTVPSSP WPSETVTCNV DATA SEQUENCE AHPASSTKVD KKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.950 176.000 -0.084 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 1 Q CB 0.000 28.776 28.738 0.063 0.000 1.108 2 V N 1.017 120.746 119.914 -0.308 0.000 2.872 2 V HA 0.325 4.494 4.120 0.080 0.000 0.307 2 V C -0.214 175.670 176.094 -0.351 0.000 1.072 2 V CA 0.594 62.584 62.300 -0.517 0.000 1.148 2 V CB 0.486 31.488 31.823 -1.369 0.000 0.954 2 V HN 0.689 nan 8.190 nan 0.000 0.490 3 K N 3.024 123.328 120.400 -0.161 0.000 2.571 3 K HA 0.640 5.009 4.320 0.080 0.000 0.252 3 K C -2.070 174.547 176.600 0.027 0.000 0.956 3 K CA -0.441 55.830 56.287 -0.027 0.000 0.822 3 K CB 1.279 33.781 32.500 0.003 0.000 1.286 3 K HN 0.425 nan 8.250 nan 0.000 0.439 4 L N 2.993 124.257 121.223 0.069 0.000 2.365 4 L HA 0.610 4.998 4.340 0.080 0.000 0.273 4 L C -1.056 175.845 176.870 0.052 0.000 1.000 4 L CA -0.332 54.551 54.840 0.072 0.000 0.819 4 L CB 1.854 43.977 42.059 0.106 0.000 1.284 4 L HN 0.661 nan 8.230 nan 0.000 0.418 5 Q N 1.815 121.619 119.800 0.006 0.000 2.263 5 Q HA 0.584 4.972 4.340 0.080 0.000 0.266 5 Q C -1.416 174.573 176.000 -0.019 0.000 1.002 5 Q CA -0.600 55.210 55.803 0.011 0.000 0.790 5 Q CB 1.744 30.492 28.738 0.018 0.000 1.272 5 Q HN 0.523 nan 8.270 nan 0.000 0.435 6 Q N 0.983 120.792 119.800 0.016 0.000 2.256 6 Q HA 0.837 5.225 4.340 0.080 0.000 0.232 6 Q C -0.757 175.284 176.000 0.068 0.000 0.965 6 Q CA -0.268 55.577 55.803 0.069 0.000 0.908 6 Q CB 1.751 30.582 28.738 0.155 0.000 1.209 6 Q HN 0.717 nan 8.270 nan 0.000 0.489 7 S N -1.641 114.112 115.700 0.089 0.000 2.578 7 S HA 0.905 5.423 4.470 0.080 0.000 0.272 7 S C -0.508 174.114 174.600 0.036 0.000 1.145 7 S CA -0.283 57.947 58.200 0.049 0.000 0.835 7 S CB 1.533 64.755 63.200 0.036 0.000 1.104 7 S HN 1.231 nan 8.310 nan 0.000 0.458 8 G N 0.549 109.354 108.800 0.008 0.000 2.359 8 G HA2 0.483 4.491 3.960 0.080 0.000 0.293 8 G HA3 0.483 4.491 3.960 0.080 0.000 0.293 8 G C -3.437 171.443 174.900 -0.034 0.000 1.300 8 G CA -0.641 44.445 45.100 -0.023 0.000 0.888 8 G HN 0.802 nan 8.290 nan 0.000 0.541 9 P HA 0.364 nan 4.420 nan 0.000 0.267 9 P C 0.913 178.191 177.300 -0.036 0.000 1.200 9 P CA 0.748 63.824 63.100 -0.040 0.000 0.772 9 P CB 0.971 32.639 31.700 -0.053 0.000 0.855 10 G N 1.406 110.200 108.800 -0.010 0.000 2.921 10 G HA2 0.242 4.250 3.960 0.080 0.000 0.213 10 G HA3 0.242 4.250 3.960 0.080 0.000 0.213 10 G C -0.267 174.649 174.900 0.028 0.000 1.143 10 G CA 0.220 45.321 45.100 0.002 0.000 0.764 10 G HN 0.482 nan 8.290 nan 0.000 0.542 11 L N 1.231 122.479 121.223 0.041 0.000 2.565 11 L HA 0.649 5.038 4.340 0.080 0.000 0.261 11 L C -1.398 175.514 176.870 0.070 0.000 0.932 11 L CA -0.816 54.081 54.840 0.094 0.000 0.878 11 L CB 1.604 43.756 42.059 0.155 0.000 1.333 11 L HN 0.101 nan 8.230 nan 0.000 0.409 12 V N 1.348 121.302 119.914 0.066 0.000 3.114 12 V HA 0.657 4.825 4.120 0.080 0.000 0.308 12 V C -0.506 175.604 176.094 0.027 0.000 1.168 12 V CA -1.073 61.245 62.300 0.030 0.000 1.015 12 V CB 2.164 33.983 31.823 -0.008 0.000 1.050 12 V HN 0.745 nan 8.190 nan 0.000 0.433 13 K N 2.712 123.115 120.400 0.005 0.000 2.237 13 K HA 0.469 4.837 4.320 0.080 0.000 0.270 13 K C -2.490 174.103 176.600 -0.012 0.000 1.015 13 K CA -1.826 54.455 56.287 -0.009 0.000 0.949 13 K CB 1.198 33.688 32.500 -0.017 0.000 0.976 13 K HN 0.662 nan 8.250 nan 0.000 0.472 14 P HA 0.017 nan 4.420 nan 0.000 0.270 14 P C -0.267 177.023 177.300 -0.017 0.000 1.223 14 P CA 0.178 63.271 63.100 -0.012 0.000 0.785 14 P CB 0.727 32.419 31.700 -0.013 0.000 0.923 15 S N -2.084 113.607 115.700 -0.016 0.000 2.361 15 S HA -0.193 4.325 4.470 0.080 0.000 0.247 15 S C 0.706 175.289 174.600 -0.027 0.000 1.218 15 S CA 1.083 59.270 58.200 -0.021 0.000 1.502 15 S CB -1.571 61.616 63.200 -0.021 0.000 1.893 15 S HN 0.690 nan 8.310 nan 0.000 0.610 16 Q N 1.199 120.981 119.800 -0.028 0.000 2.535 16 Q HA 0.466 4.854 4.340 0.080 0.000 0.228 16 Q C 0.476 176.448 176.000 -0.046 0.000 1.062 16 Q CA 0.559 56.341 55.803 -0.035 0.000 0.967 16 Q CB 0.631 29.350 28.738 -0.033 0.000 1.273 16 Q HN 0.621 nan 8.270 nan 0.000 0.554 17 S N 0.069 115.737 115.700 -0.054 0.000 2.638 17 S HA 0.828 5.346 4.470 0.080 0.000 0.302 17 S C -1.088 173.463 174.600 -0.082 0.000 1.096 17 S CA -0.795 57.363 58.200 -0.071 0.000 0.953 17 S CB 1.315 64.474 63.200 -0.068 0.000 1.107 17 S HN 0.467 nan 8.310 nan 0.000 0.503 18 L N -1.852 119.307 121.223 -0.106 0.000 2.999 18 L HA 0.889 5.277 4.340 0.080 0.000 0.274 18 L C -0.972 175.810 176.870 -0.146 0.000 1.044 18 L CA -0.816 53.954 54.840 -0.117 0.000 0.943 18 L CB 0.974 42.958 42.059 -0.125 0.000 1.522 18 L HN 0.926 nan 8.230 nan 0.000 0.400 19 S N 0.628 116.247 115.700 -0.135 0.000 2.557 19 S HA 0.874 5.392 4.470 0.080 0.000 0.291 19 S C -1.109 173.409 174.600 -0.138 0.000 1.116 19 S CA -0.709 57.412 58.200 -0.132 0.000 0.992 19 S CB 1.652 64.809 63.200 -0.072 0.000 1.028 19 S HN 0.666 nan 8.310 nan 0.000 0.484 20 L N 3.060 124.126 121.223 -0.260 0.000 2.282 20 L HA 0.512 4.900 4.340 0.080 0.000 0.288 20 L C 0.374 177.205 176.870 -0.066 0.000 1.033 20 L CA -0.040 54.630 54.840 -0.284 0.000 0.807 20 L CB 1.201 42.851 42.059 -0.680 0.000 1.209 20 L HN 0.820 nan 8.230 nan 0.000 0.423 21 T N 2.144 116.764 114.554 0.109 0.000 2.882 21 T HA 0.277 4.675 4.350 0.080 0.000 0.287 21 T C -0.251 174.487 174.700 0.063 0.000 0.992 21 T CA -0.192 61.962 62.100 0.090 0.000 1.076 21 T CB 1.216 70.149 68.868 0.109 0.000 0.961 21 T HN 0.699 nan 8.240 nan 0.000 0.490 22 C N 4.012 123.144 119.300 -0.279 0.000 2.346 22 C HA 0.724 5.232 4.460 0.080 0.000 0.326 22 C C 0.223 174.940 174.990 -0.454 0.000 1.224 22 C CA -0.535 58.176 59.018 -0.510 0.000 1.408 22 C CB -0.301 26.621 27.740 -1.363 0.000 2.089 22 C HN 0.945 nan 8.230 nan 0.000 0.456 23 T N 4.984 119.404 114.554 -0.224 0.000 2.779 23 T HA 0.583 4.982 4.350 0.080 0.000 0.280 23 T C -0.548 174.115 174.700 -0.062 0.000 0.987 23 T CA -0.336 61.683 62.100 -0.136 0.000 0.966 23 T CB 0.968 69.788 68.868 -0.080 0.000 0.933 23 T HN 1.356 nan 8.240 nan 0.000 0.442 24 V N 4.519 124.413 119.914 -0.034 0.000 2.547 24 V HA 0.854 5.022 4.120 0.080 0.000 0.299 24 V C -0.426 175.666 176.094 -0.003 0.000 1.040 24 V CA -0.134 62.174 62.300 0.013 0.000 0.913 24 V CB 1.917 33.779 31.823 0.064 0.000 0.992 24 V HN 1.005 nan 8.190 nan 0.000 0.449 25 T N 4.551 119.113 114.554 0.012 0.000 2.863 25 T HA 0.720 5.119 4.350 0.080 0.000 0.285 25 T C 0.737 175.448 174.700 0.019 0.000 1.009 25 T CA 0.444 62.548 62.100 0.007 0.000 0.989 25 T CB 1.245 70.116 68.868 0.005 0.000 1.004 25 T HN 1.929 nan 8.240 nan 0.000 0.455 26 G N 1.174 109.988 108.800 0.025 0.000 2.195 26 G HA2 -0.218 3.790 3.960 0.080 0.000 0.246 26 G HA3 -0.218 3.790 3.960 0.080 0.000 0.246 26 G C -0.306 174.673 174.900 0.131 0.000 0.984 26 G CA 0.249 45.377 45.100 0.046 0.000 0.633 26 G HN 0.762 nan 8.290 nan 0.000 0.525 27 Y N 0.340 120.622 120.300 -0.029 0.000 2.552 27 Y HA 0.623 5.221 4.550 0.081 0.000 0.337 27 Y C -0.294 175.579 175.900 -0.046 0.000 1.094 27 Y CA -0.289 57.818 58.100 0.012 0.000 1.028 27 Y CB 1.891 40.413 38.460 0.103 0.000 1.321 27 Y HN 0.339 nan 8.280 nan 0.000 0.456 28 S N 4.656 120.087 115.700 -0.449 0.000 2.499 28 S HA 0.294 4.813 4.470 0.080 0.000 0.279 28 S C 0.908 175.381 174.600 -0.212 0.000 1.219 28 S CA -0.596 57.427 58.200 -0.295 0.000 1.062 28 S CB 0.037 63.066 63.200 -0.287 0.000 0.978 28 S HN 0.665 nan 8.310 nan 0.000 0.489 29 I N 3.026 123.368 120.570 -0.382 0.000 3.550 29 I HA 0.145 4.364 4.170 0.080 0.000 0.295 29 I C 1.121 177.127 176.117 -0.184 0.000 1.291 29 I CA 0.594 61.476 61.300 -0.698 0.000 1.298 29 I CB -0.566 36.835 38.000 -0.998 0.000 1.026 29 I HN 0.652 nan 8.210 nan 0.000 0.491 30 T N -4.478 110.061 114.554 -0.025 0.000 3.040 30 T HA 0.194 4.592 4.350 0.080 0.000 0.266 30 T C 1.527 176.347 174.700 0.199 0.000 1.005 30 T CA 0.413 62.579 62.100 0.110 0.000 0.906 30 T CB 0.377 69.266 68.868 0.035 0.000 1.082 30 T HN 0.272 nan 8.240 nan 0.000 0.531 31 S N 1.147 116.912 115.700 0.108 0.000 2.336 31 S HA 0.203 4.721 4.470 0.080 0.000 0.216 31 S C 0.283 174.858 174.600 -0.042 0.000 1.032 31 S CA 0.973 59.176 58.200 0.005 0.000 0.973 31 S CB -0.127 62.925 63.200 -0.247 0.000 0.888 31 S HN 0.713 nan 8.310 nan 0.000 0.455 32 D N -2.999 117.540 120.400 0.232 0.000 2.764 32 D HA 0.437 5.125 4.640 0.080 0.000 0.293 32 D C -1.891 174.615 176.300 0.345 0.000 1.287 32 D CA -0.372 53.507 54.000 -0.202 0.000 0.768 32 D CB 0.246 40.802 40.800 -0.406 0.000 1.288 32 D HN 0.121 nan 8.370 nan 0.000 0.426 33 Y N -2.024 118.281 120.300 0.008 0.000 2.512 33 Y HA 0.121 4.727 4.550 0.093 0.000 0.020 33 Y C -0.166 175.606 175.900 -0.213 0.000 1.708 33 Y CA -0.045 57.935 58.100 -0.200 0.000 1.416 33 Y CB -0.954 37.180 38.460 -0.542 0.000 2.061 33 Y HN 0.533 nan 8.280 nan 0.000 0.255 34 A N 0.857 123.466 122.820 -0.350 0.000 2.301 34 A HA 0.686 5.054 4.320 0.080 0.000 0.312 34 A C -1.390 175.786 177.584 -0.681 0.000 1.182 34 A CA -0.578 51.183 52.037 -0.460 0.000 0.826 34 A CB 0.365 18.872 19.000 -0.821 0.000 1.134 34 A HN 0.538 nan 8.150 nan 0.000 0.501 35 W N 2.814 123.996 121.300 -0.198 0.000 2.278 35 W HA 0.378 5.081 4.660 0.071 0.000 0.317 35 W C 0.157 176.541 176.519 -0.225 0.000 1.030 35 W CA -0.376 56.734 57.345 -0.393 0.000 1.334 35 W CB 0.711 29.623 29.460 -0.914 0.000 1.215 35 W HN 0.679 nan 8.180 nan 0.000 0.405 36 N N 1.055 119.827 118.700 0.119 0.000 2.530 36 N HA 0.476 5.264 4.740 0.080 0.000 0.283 36 N C -1.341 174.306 175.510 0.228 0.000 1.238 36 N CA -0.725 52.542 53.050 0.361 0.000 0.971 36 N CB 1.417 40.211 38.487 0.511 0.000 1.195 36 N HN 0.293 nan 8.380 nan 0.000 0.583 37 W N 0.804 122.289 121.300 0.307 0.000 2.781 37 W HA 0.569 5.283 4.660 0.090 0.000 0.333 37 W C -0.798 175.745 176.519 0.039 0.000 1.047 37 W CA -0.412 57.050 57.345 0.195 0.000 1.236 37 W CB 1.128 30.713 29.460 0.209 0.000 1.394 37 W HN 0.148 nan 8.180 nan 0.000 0.466 38 I N 4.174 124.910 120.570 0.277 0.000 2.582 38 I HA 0.530 4.748 4.170 0.080 0.000 0.292 38 I C -0.355 175.871 176.117 0.183 0.000 1.066 38 I CA -1.431 59.951 61.300 0.137 0.000 1.053 38 I CB 2.206 40.167 38.000 -0.066 0.000 1.241 38 I HN 0.382 nan 8.210 nan 0.000 0.421 39 R N 4.310 124.797 120.500 -0.021 0.000 2.740 39 R HA 0.670 5.058 4.340 0.080 0.000 0.282 39 R C -1.191 174.957 176.300 -0.253 0.000 0.969 39 R CA -0.898 54.974 56.100 -0.380 0.000 0.918 39 R CB 2.217 31.910 30.300 -1.010 0.000 1.175 39 R HN 0.590 nan 8.270 nan 0.000 0.464 40 Q N 2.683 122.332 119.800 -0.252 0.000 2.330 40 Q HA 0.341 4.729 4.340 0.080 0.000 0.269 40 Q C -1.459 174.398 176.000 -0.239 0.000 1.022 40 Q CA -0.751 55.014 55.803 -0.064 0.000 0.796 40 Q CB 1.238 30.093 28.738 0.195 0.000 1.271 40 Q HN 0.562 nan 8.270 nan 0.000 0.450 41 F N 3.503 123.462 119.950 0.016 0.000 2.368 41 F HA 0.351 4.927 4.527 0.082 0.000 0.315 41 F C -1.486 174.336 175.800 0.037 0.000 1.145 41 F CA -1.999 56.010 58.000 0.015 0.000 1.095 41 F CB 0.404 39.416 39.000 0.020 0.000 1.286 41 F HN 0.472 nan 8.300 nan 0.000 0.530 42 P HA 0.154 nan 4.420 nan 0.000 0.252 42 P C 0.195 177.581 177.300 0.142 0.000 1.694 42 P CA 0.560 63.757 63.100 0.162 0.000 1.163 42 P CB -0.131 31.660 31.700 0.153 0.000 1.934 43 G N 2.143 111.021 108.800 0.131 0.000 4.589 43 G HA2 -0.081 3.928 3.960 0.080 0.000 0.218 43 G HA3 -0.081 3.928 3.960 0.080 0.000 0.218 43 G C 0.481 175.437 174.900 0.092 0.000 0.678 43 G CA -0.281 44.879 45.100 0.100 0.000 0.859 43 G HN 0.315 nan 8.290 nan 0.000 0.650 44 N N -1.017 117.747 118.700 0.105 0.000 2.980 44 N HA -0.145 4.643 4.740 0.080 0.000 0.219 44 N C 0.563 176.137 175.510 0.105 0.000 0.883 44 N CA 1.538 54.639 53.050 0.085 0.000 1.018 44 N CB -0.646 37.871 38.487 0.050 0.000 1.041 44 N HN 0.551 nan 8.380 nan 0.000 0.592 45 K N 2.602 123.089 120.400 0.145 0.000 2.436 45 K HA 0.276 4.644 4.320 0.080 0.000 0.282 45 K C -0.001 176.734 176.600 0.226 0.000 1.044 45 K CA 0.261 56.649 56.287 0.168 0.000 1.028 45 K CB 0.128 32.729 32.500 0.168 0.000 0.919 45 K HN 0.203 nan 8.250 nan 0.000 0.474 46 L N 3.537 124.871 121.223 0.184 0.000 2.357 46 L HA 0.407 4.796 4.340 0.080 0.000 0.273 46 L C 0.124 177.135 176.870 0.236 0.000 1.080 46 L CA -0.357 54.601 54.840 0.197 0.000 0.803 46 L CB 1.245 43.410 42.059 0.176 0.000 1.174 46 L HN 0.717 nan 8.230 nan 0.000 0.443 47 E N 2.255 122.594 120.200 0.232 0.000 2.281 47 E HA 0.104 4.502 4.350 0.080 0.000 0.266 47 E C -1.608 175.131 176.600 0.232 0.000 0.893 47 E CA -0.742 55.816 56.400 0.263 0.000 0.798 47 E CB 1.174 31.084 29.700 0.351 0.000 1.245 47 E HN 0.473 nan 8.360 nan 0.000 0.410 48 W N 6.832 128.200 121.300 0.113 0.000 2.210 48 W HA 0.118 4.824 4.660 0.077 0.000 0.330 48 W C 0.114 176.727 176.519 0.156 0.000 1.334 48 W CA 0.261 57.667 57.345 0.101 0.000 1.227 48 W CB 0.682 30.228 29.460 0.143 0.000 1.178 48 W HN 0.707 nan 8.180 nan 0.000 0.560 49 M N 4.236 123.346 119.600 -0.818 0.000 2.925 49 M HA 0.423 4.951 4.480 0.080 0.000 0.249 49 M C 0.376 176.030 176.300 -1.076 0.000 1.439 49 M CA 0.692 55.579 55.300 -0.687 0.000 1.217 49 M CB 0.105 32.608 32.600 -0.162 0.000 1.245 49 M HN 0.470 nan 8.290 nan 0.000 0.552 50 A N -0.169 122.041 122.820 -1.017 0.000 2.489 50 A HA 0.561 4.929 4.320 0.080 0.000 0.293 50 A C -2.209 175.519 177.584 0.239 0.000 1.004 50 A CA -0.821 50.942 52.037 -0.457 0.000 0.626 50 A CB 0.639 19.631 19.000 -0.013 0.000 1.345 50 A HN 0.397 nan 8.150 nan 0.000 0.447 51 Y N -1.427 119.061 120.300 0.313 0.000 2.655 51 Y HA 0.845 5.443 4.550 0.082 0.000 0.336 51 Y C -1.263 174.716 175.900 0.132 0.000 1.154 51 Y CA -1.912 56.367 58.100 0.298 0.000 1.055 51 Y CB 1.130 39.808 38.460 0.364 0.000 1.295 51 Y HN 0.989 nan 8.280 nan 0.000 0.465 52 I N 3.473 124.349 120.570 0.511 0.000 2.439 52 I HA 0.439 4.657 4.170 0.080 0.000 0.283 52 I C -0.130 176.182 176.117 0.326 0.000 1.023 52 I CA -0.509 60.998 61.300 0.345 0.000 1.100 52 I CB 1.318 39.432 38.000 0.190 0.000 1.238 52 I HN 0.975 nan 8.210 nan 0.000 0.445 53 S N 5.696 121.561 115.700 0.275 0.000 2.587 53 S HA -0.029 4.489 4.470 0.080 0.000 0.260 53 S C 1.142 175.828 174.600 0.143 0.000 1.353 53 S CA 0.311 58.580 58.200 0.114 0.000 0.995 53 S CB 0.450 63.624 63.200 -0.044 0.000 0.912 53 S HN 0.718 nan 8.310 nan 0.000 0.568 54 Y N 0.091 120.526 120.300 0.225 0.000 2.293 54 Y HA 0.029 4.627 4.550 0.081 0.000 0.291 54 Y C 2.332 178.293 175.900 0.101 0.000 1.137 54 Y CA 0.945 59.170 58.100 0.208 0.000 1.202 54 Y CB -1.242 37.369 38.460 0.252 0.000 0.990 54 Y HN 0.669 nan 8.280 nan 0.000 0.537 55 S N -0.724 114.319 115.700 -1.095 0.000 2.428 55 S HA 0.266 4.784 4.470 0.080 0.000 0.230 55 S C 1.845 176.298 174.600 -0.244 0.000 1.014 55 S CA 0.708 58.497 58.200 -0.684 0.000 0.957 55 S CB -0.347 62.388 63.200 -0.775 0.000 0.784 55 S HN 1.000 nan 8.310 nan 0.000 0.499 56 G N 0.346 109.051 108.800 -0.157 0.000 2.421 56 G HA2 -0.147 3.861 3.960 0.080 0.000 0.188 56 G HA3 -0.147 3.861 3.960 0.080 0.000 0.188 56 G C 0.098 175.003 174.900 0.008 0.000 1.001 56 G CA -0.155 44.925 45.100 -0.035 0.000 0.693 56 G HN 0.606 nan 8.290 nan 0.000 0.479 57 S N 1.411 117.107 115.700 -0.006 0.000 2.563 57 S HA 0.501 5.020 4.470 0.080 0.000 0.284 57 S C 0.475 175.129 174.600 0.091 0.000 1.331 57 S CA 0.845 59.072 58.200 0.045 0.000 1.047 57 S CB 1.242 64.478 63.200 0.060 0.000 0.859 57 S HN 1.314 nan 8.310 nan 0.000 0.514 58 T N -0.579 113.974 114.554 -0.001 0.000 2.876 58 T HA 0.709 5.108 4.350 0.080 0.000 0.289 58 T C -0.594 173.854 174.700 -0.421 0.000 1.014 58 T CA -0.742 61.244 62.100 -0.190 0.000 0.986 58 T CB 1.715 70.463 68.868 -0.201 0.000 1.021 58 T HN 0.416 nan 8.240 nan 0.000 0.458 59 T N 2.150 116.238 114.554 -0.776 0.000 2.916 59 T HA 0.610 5.008 4.350 0.080 0.000 0.298 59 T C -1.751 172.562 174.700 -0.644 0.000 1.031 59 T CA -0.509 61.215 62.100 -0.627 0.000 0.993 59 T CB 0.811 69.313 68.868 -0.610 0.000 1.045 59 T HN 0.599 nan 8.240 nan 0.000 0.454 60 Y N 1.630 121.922 120.300 -0.013 0.000 2.499 60 Y HA 0.487 5.085 4.550 0.081 0.000 0.347 60 Y C 0.413 176.250 175.900 -0.105 0.000 0.987 60 Y CA -1.459 56.542 58.100 -0.164 0.000 1.044 60 Y CB 1.095 39.491 38.460 -0.107 0.000 1.245 60 Y HN 0.510 nan 8.280 nan 0.000 0.461 61 N N 5.346 123.893 118.700 -0.255 0.000 2.438 61 N HA 0.037 4.825 4.740 0.080 0.000 0.267 61 N C -1.603 173.967 175.510 0.101 0.000 1.222 61 N CA -1.774 51.294 53.050 0.029 0.000 0.930 61 N CB 0.821 39.247 38.487 -0.102 0.000 1.083 61 N HN 0.336 nan 8.380 nan 0.000 0.476 62 P HA -0.263 nan 4.420 nan 0.000 0.219 62 P C 0.731 178.072 177.300 0.069 0.000 1.153 62 P CA 1.679 64.846 63.100 0.111 0.000 0.865 62 P CB -0.091 31.680 31.700 0.117 0.000 0.788 63 S N -2.147 113.595 115.700 0.070 0.000 2.561 63 S HA 0.030 4.548 4.470 0.080 0.000 0.225 63 S C 1.487 176.103 174.600 0.028 0.000 0.977 63 S CA 0.451 58.679 58.200 0.048 0.000 0.926 63 S CB -0.663 62.572 63.200 0.058 0.000 0.769 63 S HN 0.055 nan 8.310 nan 0.000 0.533 64 L N 0.159 121.389 121.223 0.011 0.000 3.039 64 L HA 0.357 4.746 4.340 0.080 0.000 0.269 64 L C 1.672 178.496 176.870 -0.076 0.000 1.169 64 L CA 0.201 55.029 54.840 -0.020 0.000 0.986 64 L CB 0.018 42.068 42.059 -0.015 0.000 1.377 64 L HN 0.236 nan 8.230 nan 0.000 0.575 65 K N -0.073 120.287 120.400 -0.068 0.000 2.519 65 K HA -0.076 4.292 4.320 0.080 0.000 0.196 65 K C 1.794 178.291 176.600 -0.172 0.000 1.041 65 K CA 1.457 57.647 56.287 -0.162 0.000 0.954 65 K CB -0.589 31.892 32.500 -0.031 0.000 0.774 65 K HN 0.299 nan 8.250 nan 0.000 0.480 66 S N 0.870 116.510 115.700 -0.101 0.000 2.414 66 S HA -0.033 4.485 4.470 0.080 0.000 0.227 66 S C 1.518 176.056 174.600 -0.103 0.000 1.022 66 S CA 0.098 58.248 58.200 -0.084 0.000 0.958 66 S CB -0.082 63.091 63.200 -0.045 0.000 0.797 66 S HN 0.463 nan 8.310 nan 0.000 0.493 67 R N 1.149 121.584 120.500 -0.109 0.000 2.577 67 R HA 0.567 4.955 4.340 0.080 0.000 0.344 67 R C 0.254 176.470 176.300 -0.140 0.000 1.037 67 R CA -0.094 55.942 56.100 -0.106 0.000 1.102 67 R CB 0.050 30.309 30.300 -0.068 0.000 1.313 67 R HN 0.669 nan 8.270 nan 0.000 0.561 68 I N -4.392 116.047 120.570 -0.217 0.000 3.264 68 I HA 0.765 4.984 4.170 0.080 0.000 0.315 68 I C -1.090 174.805 176.117 -0.370 0.000 1.154 68 I CA -1.119 60.039 61.300 -0.237 0.000 0.962 68 I CB 2.714 40.606 38.000 -0.181 0.000 1.265 68 I HN -0.077 nan 8.210 nan 0.000 0.463 69 S N 2.560 118.140 115.700 -0.201 0.000 2.563 69 S HA 0.544 5.063 4.470 0.080 0.000 0.279 69 S C -1.416 173.311 174.600 0.212 0.000 1.155 69 S CA -0.600 57.562 58.200 -0.063 0.000 0.928 69 S CB 1.215 64.382 63.200 -0.055 0.000 1.107 69 S HN 0.651 nan 8.310 nan 0.000 0.462 70 I N 4.443 125.308 120.570 0.492 0.000 2.359 70 I HA 0.540 4.758 4.170 0.080 0.000 0.294 70 I C 0.450 176.797 176.117 0.384 0.000 0.987 70 I CA -0.038 61.530 61.300 0.447 0.000 1.225 70 I CB 1.888 40.174 38.000 0.475 0.000 1.366 70 I HN 0.885 nan 8.210 nan 0.000 0.466 71 T N 4.098 118.909 114.554 0.430 0.000 2.838 71 T HA 0.760 5.158 4.350 0.080 0.000 0.292 71 T C -0.619 174.402 174.700 0.535 0.000 1.113 71 T CA -0.981 61.350 62.100 0.386 0.000 1.008 71 T CB 2.392 71.421 68.868 0.269 0.000 1.259 71 T HN 0.778 nan 8.240 nan 0.000 0.520 72 R N -0.510 120.251 120.500 0.435 0.000 2.795 72 R HA 0.767 5.155 4.340 0.080 0.000 0.268 72 R C -1.974 174.570 176.300 0.407 0.000 1.041 72 R CA -0.881 55.483 56.100 0.440 0.000 0.927 72 R CB 1.222 31.669 30.300 0.244 0.000 1.235 72 R HN 0.568 nan 8.270 nan 0.000 0.463 73 D N 0.584 121.183 120.400 0.331 0.000 2.517 73 D HA 0.070 4.758 4.640 0.080 0.000 0.263 73 D C 0.689 177.059 176.300 0.117 0.000 1.233 73 D CA -0.076 54.073 54.000 0.248 0.000 0.849 73 D CB 1.284 42.312 40.800 0.380 0.000 1.261 73 D HN 0.698 nan 8.370 nan 0.000 0.516 74 T N -1.179 113.416 114.554 0.070 0.000 2.760 74 T HA -0.282 4.117 4.350 0.080 0.000 0.269 74 T C 1.851 176.555 174.700 0.008 0.000 1.047 74 T CA 2.101 64.209 62.100 0.013 0.000 1.139 74 T CB -0.248 68.625 68.868 0.008 0.000 0.855 74 T HN 0.228 nan 8.240 nan 0.000 0.471 75 S N 2.414 118.133 115.700 0.031 0.000 2.344 75 S HA -0.110 4.408 4.470 0.080 0.000 0.217 75 S C 1.975 176.587 174.600 0.019 0.000 1.033 75 S CA 1.001 59.215 58.200 0.023 0.000 1.017 75 S CB -0.555 62.666 63.200 0.034 0.000 0.941 75 S HN 0.650 nan 8.310 nan 0.000 0.430 76 K N 1.318 121.743 120.400 0.041 0.000 2.525 76 K HA 0.150 4.518 4.320 0.080 0.000 0.192 76 K C 0.176 176.777 176.600 0.001 0.000 1.029 76 K CA 0.345 56.653 56.287 0.034 0.000 1.029 76 K CB -0.440 32.104 32.500 0.073 0.000 0.814 76 K HN 0.480 nan 8.250 nan 0.000 0.503 77 N N 2.300 120.990 118.700 -0.016 0.000 2.696 77 N HA -0.200 4.588 4.740 0.080 0.000 0.256 77 N C -1.401 174.061 175.510 -0.080 0.000 1.031 77 N CA 0.821 53.831 53.050 -0.066 0.000 0.730 77 N CB -0.728 37.710 38.487 -0.081 0.000 0.894 77 N HN 0.345 nan 8.380 nan 0.000 0.544 78 Q N -0.261 119.493 119.800 -0.076 0.000 2.605 78 Q HA 0.748 5.136 4.340 0.080 0.000 0.296 78 Q C -0.864 175.040 176.000 -0.160 0.000 1.056 78 Q CA -0.941 54.741 55.803 -0.203 0.000 0.778 78 Q CB 1.474 29.960 28.738 -0.419 0.000 1.497 78 Q HN 0.282 nan 8.270 nan 0.000 0.443 79 F N -1.295 118.327 119.950 -0.547 0.000 2.619 79 F HA 0.791 5.363 4.527 0.075 0.000 0.308 79 F C -1.777 173.826 175.800 -0.328 0.000 1.097 79 F CA -1.192 56.633 58.000 -0.292 0.000 0.953 79 F CB 0.942 39.973 39.000 0.052 0.000 1.287 79 F HN 0.359 nan 8.300 nan 0.000 0.446 80 F N 2.166 122.343 119.950 0.378 0.000 2.598 80 F HA 0.816 5.394 4.527 0.085 0.000 0.327 80 F C -1.003 174.877 175.800 0.133 0.000 1.057 80 F CA -1.451 56.673 58.000 0.207 0.000 0.957 80 F CB 1.813 40.855 39.000 0.069 0.000 1.278 80 F HN 0.630 nan 8.300 nan 0.000 0.484 81 L N 1.656 122.819 121.223 -0.100 0.000 2.376 81 L HA 0.540 4.928 4.340 0.080 0.000 0.275 81 L C -1.013 175.688 176.870 -0.280 0.000 0.987 81 L CA -0.290 54.328 54.840 -0.371 0.000 0.828 81 L CB 1.779 43.131 42.059 -1.178 0.000 1.249 81 L HN 0.745 nan 8.230 nan 0.000 0.409 82 Q N 4.166 123.874 119.800 -0.153 0.000 2.282 82 Q HA 0.744 5.132 4.340 0.080 0.000 0.260 82 Q C -1.836 174.068 176.000 -0.161 0.000 0.964 82 Q CA -0.604 55.110 55.803 -0.149 0.000 0.880 82 Q CB 1.568 30.250 28.738 -0.094 0.000 1.286 82 Q HN 0.804 nan 8.270 nan 0.000 0.445 83 L N 3.531 124.654 121.223 -0.166 0.000 2.385 83 L HA 0.586 4.974 4.340 0.080 0.000 0.273 83 L C -0.500 176.306 176.870 -0.107 0.000 0.990 83 L CA -0.810 53.947 54.840 -0.138 0.000 0.821 83 L CB 1.913 43.877 42.059 -0.158 0.000 1.279 83 L HN 0.646 nan 8.230 nan 0.000 0.412 84 N N 0.355 119.004 118.700 -0.085 0.000 2.457 84 N HA 0.284 5.072 4.740 0.080 0.000 0.290 84 N C -0.238 175.242 175.510 -0.049 0.000 1.232 84 N CA -0.687 52.322 53.050 -0.068 0.000 0.852 84 N CB 1.868 40.315 38.487 -0.068 0.000 1.313 84 N HN 0.514 nan 8.380 nan 0.000 0.522 85 S N -0.175 115.500 115.700 -0.041 0.000 3.348 85 S HA -0.135 4.384 4.470 0.080 0.000 0.366 85 S C 0.557 175.145 174.600 -0.020 0.000 0.953 85 S CA 0.250 58.433 58.200 -0.029 0.000 1.255 85 S CB -1.710 61.474 63.200 -0.026 0.000 0.906 85 S HN 0.475 nan 8.310 nan 0.000 0.495 86 V N -0.405 119.496 119.914 -0.021 0.000 2.843 86 V HA 0.722 4.890 4.120 0.080 0.000 0.305 86 V C 0.696 176.796 176.094 0.009 0.000 1.065 86 V CA 0.165 62.462 62.300 -0.005 0.000 1.116 86 V CB 1.638 33.453 31.823 -0.015 0.000 0.968 86 V HN 0.491 nan 8.190 nan 0.000 0.487 87 T N 1.543 116.116 114.554 0.032 0.000 2.927 87 T HA 0.365 4.763 4.350 0.080 0.000 0.286 87 T C 1.056 175.791 174.700 0.059 0.000 1.040 87 T CA 0.253 62.374 62.100 0.035 0.000 1.010 87 T CB 1.766 70.655 68.868 0.035 0.000 1.177 87 T HN 1.158 nan 8.240 nan 0.000 0.546 88 T N 0.293 114.878 114.554 0.052 0.000 2.915 88 T HA -0.033 4.365 4.350 0.080 0.000 0.269 88 T C 1.189 175.956 174.700 0.110 0.000 1.071 88 T CA 1.315 63.457 62.100 0.070 0.000 1.132 88 T CB -0.438 68.456 68.868 0.043 0.000 0.878 88 T HN 0.634 nan 8.240 nan 0.000 0.479 89 E N 1.560 121.822 120.200 0.103 0.000 2.515 89 E HA -0.056 4.342 4.350 0.080 0.000 0.201 89 E C 1.061 177.826 176.600 0.275 0.000 1.071 89 E CA 0.537 57.018 56.400 0.135 0.000 0.880 89 E CB -0.188 29.552 29.700 0.066 0.000 0.828 89 E HN 0.676 nan 8.360 nan 0.000 0.540 90 D N 0.773 121.315 120.400 0.236 0.000 2.360 90 D HA -0.035 4.654 4.640 0.080 0.000 0.210 90 D C 0.608 177.068 176.300 0.265 0.000 1.047 90 D CA 0.321 54.492 54.000 0.285 0.000 0.854 90 D CB 0.181 41.096 40.800 0.192 0.000 0.936 90 D HN 0.143 nan 8.370 nan 0.000 0.514 91 T N -0.448 114.240 114.554 0.223 0.000 2.853 91 T HA 0.515 4.913 4.350 0.080 0.000 0.298 91 T C 0.148 174.937 174.700 0.148 0.000 0.978 91 T CA -0.320 61.896 62.100 0.194 0.000 1.152 91 T CB 1.450 70.425 68.868 0.177 0.000 0.914 91 T HN 0.118 nan 8.240 nan 0.000 0.539 92 A N 3.426 126.301 122.820 0.092 0.000 2.526 92 A HA 0.610 4.978 4.320 0.080 0.000 0.306 92 A C -1.540 175.971 177.584 -0.120 0.000 1.088 92 A CA -1.125 50.832 52.037 -0.132 0.000 0.600 92 A CB 0.383 19.013 19.000 -0.617 0.000 1.423 92 A HN 0.827 nan 8.150 nan 0.000 0.582 93 I N 0.575 120.971 120.570 -0.290 0.000 2.354 93 I HA 0.518 4.737 4.170 0.080 0.000 0.292 93 I C -1.373 174.458 176.117 -0.476 0.000 0.989 93 I CA -0.260 60.889 61.300 -0.252 0.000 1.188 93 I CB 1.275 39.139 38.000 -0.227 0.000 1.342 93 I HN 0.491 nan 8.210 nan 0.000 0.457 94 Y N 5.559 125.704 120.300 -0.259 0.000 2.341 94 Y HA 0.541 5.139 4.550 0.079 0.000 0.337 94 Y C -0.751 175.092 175.900 -0.095 0.000 1.014 94 Y CA -0.605 57.451 58.100 -0.074 0.000 1.111 94 Y CB 1.032 39.518 38.460 0.044 0.000 1.194 94 Y HN 0.342 nan 8.280 nan 0.000 0.462 95 Y N 1.568 122.068 120.300 0.333 0.000 2.446 95 Y HA 0.537 5.134 4.550 0.077 0.000 0.345 95 Y C 0.001 175.869 175.900 -0.053 0.000 0.984 95 Y CA -1.464 56.748 58.100 0.187 0.000 1.058 95 Y CB 1.355 39.952 38.460 0.228 0.000 1.220 95 Y HN 0.703 nan 8.280 nan 0.000 0.455 96 C N 0.963 120.131 119.300 -0.220 0.000 2.365 96 C HA 1.011 5.519 4.460 0.080 0.000 0.351 96 C C 0.041 174.881 174.990 -0.250 0.000 1.240 96 C CA -0.643 57.983 59.018 -0.654 0.000 2.062 96 C CB -0.105 26.968 27.740 -1.113 0.000 2.387 96 C HN 1.014 nan 8.230 nan 0.000 0.537 97 A N 3.225 125.905 122.820 -0.233 0.000 2.572 97 A HA 0.841 5.209 4.320 0.080 0.000 0.295 97 A C -0.822 176.642 177.584 -0.200 0.000 1.072 97 A CA -0.652 51.189 52.037 -0.326 0.000 0.691 97 A CB 1.287 19.736 19.000 -0.918 0.000 1.291 97 A HN 1.048 nan 8.150 nan 0.000 0.404 98 R N 1.271 121.599 120.500 -0.286 0.000 2.294 98 R HA 0.562 4.950 4.340 0.080 0.000 0.319 98 R C -0.255 175.789 176.300 -0.425 0.000 0.984 98 R CA 0.105 55.841 56.100 -0.607 0.000 0.861 98 R CB 1.288 31.043 30.300 -0.909 0.000 1.104 98 R HN 1.007 nan 8.270 nan 0.000 0.451 99 G N 0.995 109.519 108.800 -0.459 0.000 2.415 99 G HA2 0.564 4.573 3.960 0.080 0.000 0.327 99 G HA3 0.564 4.573 3.960 0.080 0.000 0.327 99 G C -0.231 174.459 174.900 -0.351 0.000 1.182 99 G CA -0.131 44.674 45.100 -0.493 0.000 0.924 99 G HN 0.744 nan 8.290 nan 0.000 0.470 100 G N 0.175 108.812 108.800 -0.271 0.000 3.121 100 G HA2 0.296 4.305 3.960 0.080 0.000 0.133 100 G HA3 0.296 4.305 3.960 0.080 0.000 0.133 100 G C 0.394 175.196 174.900 -0.163 0.000 1.398 100 G CA 0.656 45.714 45.100 -0.069 0.000 1.037 100 G HN 1.175 nan 8.290 nan 0.000 0.644 101 T N 0.306 114.785 114.554 -0.124 0.000 3.477 101 T HA 0.561 4.959 4.350 0.080 0.000 0.347 101 T C 0.908 175.500 174.700 -0.181 0.000 1.567 101 T CA 0.723 62.743 62.100 -0.133 0.000 1.169 101 T CB 0.194 69.014 68.868 -0.080 0.000 1.196 101 T HN 2.009 nan 8.240 nan 0.000 0.768 102 G N 2.343 110.974 108.800 -0.283 0.000 2.698 102 G HA2 -0.176 3.833 3.960 0.080 0.000 0.233 102 G HA3 -0.176 3.833 3.960 0.080 0.000 0.233 102 G C -0.554 174.070 174.900 -0.459 0.000 1.352 102 G CA -0.845 44.056 45.100 -0.331 0.000 0.879 102 G HN 0.633 nan 8.290 nan 0.000 0.567 103 F N 1.715 121.659 119.950 -0.010 0.000 2.451 103 F HA 0.323 4.895 4.527 0.074 0.000 0.356 103 F C 1.512 177.336 175.800 0.039 0.000 1.178 103 F CA 0.110 58.069 58.000 -0.068 0.000 1.210 103 F CB 0.778 39.693 39.000 -0.141 0.000 1.504 103 F HN 0.578 nan 8.300 nan 0.000 0.598 104 D N 1.809 122.193 120.400 -0.028 0.000 2.321 104 D HA -0.258 4.430 4.640 0.080 0.000 0.194 104 D C -0.140 176.078 176.300 -0.136 0.000 1.013 104 D CA 2.211 56.130 54.000 -0.135 0.000 0.863 104 D CB -0.041 40.621 40.800 -0.231 0.000 1.011 104 D HN 0.327 nan 8.370 nan 0.000 0.457 105 Y N -1.754 118.521 120.300 -0.041 0.000 2.393 105 Y HA 0.428 4.986 4.550 0.013 0.000 0.341 105 Y C -0.495 175.460 175.900 0.091 0.000 0.988 105 Y CA -1.028 57.111 58.100 0.064 0.000 1.078 105 Y CB 1.425 39.852 38.460 -0.055 0.000 1.203 105 Y HN -0.038 nan 8.280 nan 0.000 0.453 106 W N 0.589 121.954 121.300 0.108 0.000 2.850 106 W HA 0.750 5.449 4.660 0.065 0.000 0.349 106 W C 0.247 176.836 176.519 0.116 0.000 1.133 106 W CA -1.161 56.224 57.345 0.067 0.000 1.117 106 W CB 1.042 30.473 29.460 -0.048 0.000 1.442 106 W HN 0.634 nan 8.180 nan 0.000 0.575 107 G N -0.385 108.644 108.800 0.383 0.000 2.753 107 G HA2 0.519 4.527 3.960 0.080 0.000 0.285 107 G HA3 0.519 4.527 3.960 0.080 0.000 0.285 107 G C 0.346 175.444 174.900 0.332 0.000 1.344 107 G CA -0.197 45.066 45.100 0.272 0.000 1.050 107 G HN 0.650 nan 8.290 nan 0.000 0.532 108 A N -1.618 121.333 122.820 0.219 0.000 2.014 108 A HA 0.484 4.852 4.320 0.080 0.000 0.218 108 A C 1.590 179.296 177.584 0.204 0.000 1.163 108 A CA 1.695 53.852 52.037 0.201 0.000 0.652 108 A CB -1.031 18.036 19.000 0.112 0.000 0.808 108 A HN 2.595 nan 8.150 nan 0.000 0.449 109 G N -2.095 106.782 108.800 0.128 0.000 2.728 109 G HA2 0.128 4.136 3.960 0.080 0.000 0.686 109 G HA3 0.128 4.136 3.960 0.080 0.000 0.686 109 G C -0.209 174.616 174.900 -0.125 0.000 1.337 109 G CA -0.019 44.971 45.100 -0.184 0.000 0.861 109 G HN 1.155 nan 8.290 nan 0.000 0.597 110 T N 0.637 115.144 114.554 -0.078 0.000 2.887 110 T HA 0.765 5.163 4.350 0.080 0.000 0.288 110 T C 0.518 175.226 174.700 0.013 0.000 1.021 110 T CA 0.461 62.556 62.100 -0.008 0.000 1.000 110 T CB 1.314 70.206 68.868 0.040 0.000 1.034 110 T HN 0.987 nan 8.240 nan 0.000 0.467 111 T N 4.454 119.016 114.554 0.014 0.000 2.882 111 T HA 0.604 5.002 4.350 0.080 0.000 0.287 111 T C -0.740 174.002 174.700 0.070 0.000 0.992 111 T CA -0.493 61.635 62.100 0.045 0.000 1.076 111 T CB 0.952 69.831 68.868 0.018 0.000 0.961 111 T HN 0.495 nan 8.240 nan 0.000 0.490 112 L N 3.028 124.328 121.223 0.128 0.000 2.362 112 L HA 0.609 4.998 4.340 0.080 0.000 0.275 112 L C -0.566 176.375 176.870 0.117 0.000 0.998 112 L CA -0.124 54.767 54.840 0.084 0.000 0.820 112 L CB 2.068 44.138 42.059 0.018 0.000 1.270 112 L HN 0.637 nan 8.230 nan 0.000 0.415 113 T N 4.172 118.790 114.554 0.106 0.000 2.833 113 T HA 0.466 4.865 4.350 0.080 0.000 0.297 113 T C -0.620 174.173 174.700 0.155 0.000 1.015 113 T CA -0.410 61.785 62.100 0.159 0.000 0.963 113 T CB 1.231 70.219 68.868 0.200 0.000 0.955 113 T HN 0.291 nan 8.240 nan 0.000 0.449 114 V N 3.527 123.523 119.914 0.137 0.000 2.320 114 V HA 0.633 4.801 4.120 0.080 0.000 0.265 114 V C 0.252 176.399 176.094 0.090 0.000 1.048 114 V CA -0.230 62.127 62.300 0.096 0.000 0.865 114 V CB 0.603 32.470 31.823 0.074 0.000 1.043 114 V HN 0.928 nan 8.190 nan 0.000 0.474 115 S N 3.411 119.158 115.700 0.079 0.000 2.556 115 S HA 0.745 5.264 4.470 0.080 0.000 0.271 115 S C 0.611 175.149 174.600 -0.103 0.000 1.135 115 S CA 0.236 58.425 58.200 -0.018 0.000 0.858 115 S CB 2.216 65.411 63.200 -0.008 0.000 1.114 115 S HN 0.755 nan 8.310 nan 0.000 0.468 116 A N 1.970 124.684 122.820 -0.176 0.000 2.195 116 A HA 0.698 5.067 4.320 0.080 0.000 0.210 116 A C 1.153 178.578 177.584 -0.264 0.000 1.165 116 A CA 0.643 52.581 52.037 -0.166 0.000 0.806 116 A CB -0.809 18.117 19.000 -0.124 0.000 0.847 116 A HN 1.326 nan 8.150 nan 0.000 0.482 117 A N 0.004 122.523 122.820 -0.501 0.000 2.536 117 A HA 0.496 4.864 4.320 0.080 0.000 0.234 117 A C 0.567 177.862 177.584 -0.481 0.000 1.076 117 A CA 0.527 52.161 52.037 -0.671 0.000 0.769 117 A CB -0.137 18.059 19.000 -1.340 0.000 1.020 117 A HN 1.424 nan 8.150 nan 0.000 0.508 118 A N 0.763 123.439 122.820 -0.240 0.000 2.350 118 A HA 0.639 5.007 4.320 0.080 0.000 0.324 118 A C 0.326 178.003 177.584 0.155 0.000 1.118 118 A CA -0.406 51.623 52.037 -0.013 0.000 0.783 118 A CB 0.402 19.397 19.000 -0.007 0.000 1.236 118 A HN 0.924 nan 8.150 nan 0.000 0.457 119 T N 2.822 117.528 114.554 0.254 0.000 2.778 119 T HA 0.356 4.754 4.350 0.080 0.000 0.282 119 T C 0.501 175.338 174.700 0.228 0.000 0.983 119 T CA 1.468 63.751 62.100 0.304 0.000 1.193 119 T CB -0.711 68.261 68.868 0.172 0.000 0.938 119 T HN 1.022 nan 8.240 nan 0.000 0.523 120 T N 2.515 117.254 114.554 0.308 0.000 2.916 120 T HA 0.568 4.966 4.350 0.080 0.000 0.298 120 T C -3.117 171.767 174.700 0.307 0.000 1.031 120 T CA -2.191 60.047 62.100 0.230 0.000 0.993 120 T CB 2.235 71.199 68.868 0.161 0.000 1.045 120 T HN 0.181 nan 8.240 nan 0.000 0.454 121 P HA 0.250 nan 4.420 nan 0.000 0.268 121 P C -2.502 174.894 177.300 0.159 0.000 1.208 121 P CA -0.966 62.282 63.100 0.247 0.000 0.777 121 P CB -0.199 31.581 31.700 0.133 0.000 0.875 122 P HA 0.166 nan 4.420 nan 0.000 0.278 122 P C -0.606 176.661 177.300 -0.055 0.000 1.266 122 P CA -0.404 62.722 63.100 0.044 0.000 0.807 122 P CB 0.753 32.410 31.700 -0.072 0.000 1.094 123 S N 0.175 115.801 115.700 -0.123 0.000 2.498 123 S HA 0.275 4.793 4.470 0.080 0.000 0.324 123 S C -0.310 173.958 174.600 -0.554 0.000 1.071 123 S CA -0.608 57.364 58.200 -0.381 0.000 1.113 123 S CB 0.526 63.452 63.200 -0.457 0.000 0.976 123 S HN 0.319 nan 8.310 nan 0.000 0.462 124 V N 6.215 125.852 119.914 -0.462 0.000 2.407 124 V HA 0.536 4.704 4.120 0.080 0.000 0.278 124 V C -1.677 174.212 176.094 -0.343 0.000 1.037 124 V CA -0.189 61.919 62.300 -0.320 0.000 0.900 124 V CB 0.416 32.128 31.823 -0.185 0.000 0.983 124 V HN 0.784 nan 8.190 nan 0.000 0.459 125 Y N 7.533 127.841 120.300 0.014 0.000 2.391 125 Y HA 0.583 5.181 4.550 0.081 0.000 0.341 125 Y C -2.119 173.802 175.900 0.036 0.000 0.965 125 Y CA -2.958 55.157 58.100 0.026 0.000 1.067 125 Y CB 1.964 40.443 38.460 0.031 0.000 1.199 125 Y HN 0.496 nan 8.280 nan 0.000 0.450 126 P HA 0.239 nan 4.420 nan 0.000 0.275 126 P C -0.864 176.525 177.300 0.147 0.000 1.227 126 P CA -0.136 63.063 63.100 0.166 0.000 0.781 126 P CB 1.505 33.303 31.700 0.163 0.000 0.906 127 L N 2.066 123.366 121.223 0.128 0.000 2.408 127 L HA 0.486 4.875 4.340 0.080 0.000 0.257 127 L C 0.640 177.511 176.870 0.001 0.000 1.053 127 L CA -0.721 54.162 54.840 0.072 0.000 0.922 127 L CB 1.019 43.123 42.059 0.074 0.000 1.261 127 L HN 0.369 nan 8.230 nan 0.000 0.458 128 A N 3.271 126.099 122.820 0.013 0.000 2.286 128 A HA 0.765 5.133 4.320 0.080 0.000 0.286 128 A C -2.319 175.218 177.584 -0.079 0.000 1.097 128 A CA -1.256 50.735 52.037 -0.076 0.000 0.821 128 A CB 0.011 19.126 19.000 0.192 0.000 1.076 128 A HN 0.360 nan 8.150 nan 0.000 0.490 129 P HA 0.149 nan 4.420 nan 0.000 0.267 129 P C 0.868 178.181 177.300 0.022 0.000 1.200 129 P CA 0.422 63.485 63.100 -0.062 0.000 0.772 129 P CB 0.521 32.185 31.700 -0.060 0.000 0.855 130 G N 1.260 110.066 108.800 0.010 0.000 3.229 130 G HA2 0.002 4.010 3.960 0.080 0.000 0.214 130 G HA3 0.002 4.010 3.960 0.080 0.000 0.214 130 G C 0.943 175.866 174.900 0.037 0.000 1.256 130 G CA 0.735 45.849 45.100 0.023 0.000 1.042 130 G HN 0.646 nan 8.290 nan 0.000 0.497 131 S N -2.409 113.328 115.700 0.061 0.000 2.025 131 S HA -0.347 4.171 4.470 0.080 0.000 0.231 131 S C 1.876 176.507 174.600 0.052 0.000 1.075 131 S CA 2.109 60.350 58.200 0.069 0.000 1.586 131 S CB -1.464 61.770 63.200 0.056 0.000 2.055 131 S HN 1.534 nan 8.310 nan 0.000 0.569 132 A N -0.554 122.287 122.820 0.035 0.000 2.070 132 A HA 0.503 4.871 4.320 0.080 0.000 0.202 132 A C 0.855 178.452 177.584 0.020 0.000 1.277 132 A CA 1.049 53.102 52.037 0.027 0.000 0.872 132 A CB 0.258 19.270 19.000 0.020 0.000 0.933 132 A HN 0.617 nan 8.150 nan 0.000 0.475 133 T N 1.886 116.448 114.554 0.014 0.000 2.723 133 T HA 0.558 4.956 4.350 0.080 0.000 0.297 133 T C -0.267 174.434 174.700 0.001 0.000 0.925 133 T CA 0.820 62.922 62.100 0.004 0.000 1.030 133 T CB 0.626 69.492 68.868 -0.004 0.000 0.905 133 T HN 1.041 nan 8.240 nan 0.000 0.502 134 A N 2.803 125.625 122.820 0.004 0.000 2.001 134 A HA 0.577 4.945 4.320 0.080 0.000 0.259 134 A C 0.203 177.792 177.584 0.009 0.000 1.410 134 A CA -0.722 51.317 52.037 0.002 0.000 1.208 134 A CB -0.491 18.519 19.000 0.017 0.000 1.163 134 A HN 1.001 nan 8.150 nan 0.000 0.651 135 A N 1.583 124.405 122.820 0.003 0.000 2.507 135 A HA 0.598 4.966 4.320 0.080 0.000 0.281 135 A C 1.610 179.198 177.584 0.007 0.000 1.154 135 A CA 1.225 53.265 52.037 0.005 0.000 0.828 135 A CB -1.232 17.769 19.000 0.002 0.000 1.069 135 A HN 2.720 nan 8.150 nan 0.000 0.522 136 A N 2.767 125.594 122.820 0.012 0.000 5.389 136 A HA -0.338 4.030 4.320 0.080 0.000 0.356 136 A C 2.574 180.166 177.584 0.014 0.000 1.646 136 A CA 3.632 55.677 52.037 0.014 0.000 0.770 136 A CB -2.064 16.943 19.000 0.011 0.000 1.478 136 A HN 2.453 nan 8.150 nan 0.000 0.424 137 S N -0.984 114.722 115.700 0.011 0.000 2.451 137 S HA -0.275 4.244 4.470 0.080 0.000 0.272 137 S C 0.987 175.591 174.600 0.007 0.000 1.136 137 S CA 2.581 60.786 58.200 0.009 0.000 1.209 137 S CB -0.728 62.474 63.200 0.004 0.000 1.130 137 S HN 1.111 nan 8.310 nan 0.000 0.440 138 M N 1.540 121.138 119.600 -0.002 0.000 2.423 138 M HA 0.658 5.186 4.480 0.080 0.000 0.335 138 M C -0.693 175.595 176.300 -0.021 0.000 1.177 138 M CA -0.763 54.528 55.300 -0.014 0.000 1.038 138 M CB 1.417 34.003 32.600 -0.024 0.000 1.641 138 M HN 0.176 nan 8.290 nan 0.000 0.455 139 V N 1.175 121.064 119.914 -0.041 0.000 2.769 139 V HA 0.651 4.820 4.120 0.080 0.000 0.312 139 V C -0.165 175.846 176.094 -0.139 0.000 1.061 139 V CA -0.673 61.585 62.300 -0.071 0.000 0.931 139 V CB 2.262 34.056 31.823 -0.049 0.000 1.010 139 V HN 0.899 nan 8.190 nan 0.000 0.433 140 T N 5.435 119.893 114.554 -0.159 0.000 2.786 140 T HA 0.634 5.033 4.350 0.080 0.000 0.283 140 T C -0.767 173.779 174.700 -0.257 0.000 0.992 140 T CA -0.427 61.562 62.100 -0.186 0.000 0.954 140 T CB 1.003 69.811 68.868 -0.099 0.000 0.934 140 T HN 0.213 nan 8.240 nan 0.000 0.440 141 L N 2.366 123.390 121.223 -0.330 0.000 2.334 141 L HA 0.868 5.256 4.340 0.080 0.000 0.270 141 L C 0.855 177.656 176.870 -0.116 0.000 1.018 141 L CA -0.402 54.247 54.840 -0.319 0.000 0.811 141 L CB 1.274 43.075 42.059 -0.429 0.000 1.271 141 L HN 0.816 nan 8.230 nan 0.000 0.443 142 G N -0.643 108.187 108.800 0.049 0.000 3.042 142 G HA2 0.582 4.590 3.960 0.080 0.000 0.278 142 G HA3 0.582 4.590 3.960 0.080 0.000 0.278 142 G C -1.579 173.542 174.900 0.369 0.000 1.371 142 G CA -0.413 44.815 45.100 0.213 0.000 1.009 142 G HN 0.671 nan 8.290 nan 0.000 0.523 143 C N 0.659 120.141 119.300 0.303 0.000 2.968 143 C HA 0.490 4.998 4.460 0.080 0.000 0.389 143 C C -1.206 173.866 174.990 0.137 0.000 1.068 143 C CA -0.894 58.232 59.018 0.180 0.000 1.272 143 C CB -0.175 27.584 27.740 0.030 0.000 1.711 143 C HN 0.722 nan 8.230 nan 0.000 0.501 144 L N 6.751 128.060 121.223 0.144 0.000 2.289 144 L HA 0.750 5.139 4.340 0.080 0.000 0.285 144 L C -0.626 176.315 176.870 0.117 0.000 1.049 144 L CA 0.129 55.065 54.840 0.160 0.000 0.804 144 L CB 1.776 43.970 42.059 0.225 0.000 1.195 144 L HN 0.591 nan 8.230 nan 0.000 0.428 145 V N 5.699 125.676 119.914 0.105 0.000 2.327 145 V HA 0.337 4.505 4.120 0.080 0.000 0.272 145 V C -0.018 176.182 176.094 0.178 0.000 1.019 145 V CA -0.826 61.518 62.300 0.072 0.000 0.814 145 V CB 1.159 33.010 31.823 0.046 0.000 1.040 145 V HN 0.808 nan 8.190 nan 0.000 0.440 146 K N 1.721 122.202 120.400 0.136 0.000 2.238 146 K HA 0.840 5.208 4.320 0.080 0.000 0.239 146 K C 0.623 177.296 176.600 0.123 0.000 0.987 146 K CA -0.280 56.096 56.287 0.148 0.000 0.857 146 K CB 1.812 34.407 32.500 0.158 0.000 1.154 146 K HN 0.891 nan 8.250 nan 0.000 0.439 147 G N 1.527 110.360 108.800 0.054 0.000 2.372 147 G HA2 -0.266 3.742 3.960 0.080 0.000 0.297 147 G HA3 -0.266 3.742 3.960 0.080 0.000 0.297 147 G C -0.823 174.132 174.900 0.092 0.000 1.005 147 G CA 0.977 46.095 45.100 0.030 0.000 1.173 147 G HN 0.734 nan 8.290 nan 0.000 0.511 148 Y N -1.444 118.906 120.300 0.082 0.000 2.499 148 Y HA 0.863 5.461 4.550 0.080 0.000 0.347 148 Y C -0.796 175.261 175.900 0.261 0.000 0.987 148 Y CA -3.587 54.542 58.100 0.048 0.000 1.044 148 Y CB 1.537 39.850 38.460 -0.246 0.000 1.245 148 Y HN 0.386 nan 8.280 nan 0.000 0.461 149 F N 5.332 125.484 119.950 0.337 0.000 2.615 149 F HA 0.724 5.299 4.527 0.081 0.000 0.312 149 F C -2.875 173.223 175.800 0.495 0.000 1.119 149 F CA -2.082 56.142 58.000 0.374 0.000 0.979 149 F CB 2.595 41.695 39.000 0.166 0.000 1.266 149 F HN 0.473 nan 8.300 nan 0.000 0.444 150 P HA 0.293 nan 4.420 nan 0.000 0.341 150 P C -1.058 176.208 177.300 -0.056 0.000 1.297 150 P CA -0.221 62.345 63.100 -0.890 0.000 0.761 150 P CB 1.368 32.481 31.700 -0.978 0.000 1.574 151 E N -0.222 119.840 120.200 -0.231 0.000 2.312 151 E HA 0.360 4.758 4.350 0.080 0.000 0.259 151 E C -1.792 174.772 176.600 -0.060 0.000 1.122 151 E CA -1.361 54.955 56.400 -0.139 0.000 0.922 151 E CB 0.064 29.536 29.700 -0.380 0.000 1.109 151 E HN 0.452 nan 8.360 nan 0.000 0.442 152 P HA 0.259 nan 4.420 nan 0.000 0.288 152 P C -1.024 176.191 177.300 -0.142 0.000 1.300 152 P CA -0.583 62.467 63.100 -0.085 0.000 0.910 152 P CB 1.257 32.909 31.700 -0.080 0.000 1.256 153 V N -2.395 117.358 119.914 -0.267 0.000 2.713 153 V HA 0.701 4.869 4.120 0.080 0.000 0.307 153 V C 0.050 176.025 176.094 -0.197 0.000 1.052 153 V CA -0.379 61.685 62.300 -0.393 0.000 0.967 153 V CB 1.135 32.596 31.823 -0.603 0.000 1.019 153 V HN 0.538 nan 8.190 nan 0.000 0.459 154 T N 2.492 116.942 114.554 -0.174 0.000 2.809 154 T HA 0.671 5.069 4.350 0.080 0.000 0.284 154 T C -0.706 173.912 174.700 -0.137 0.000 0.992 154 T CA -0.311 61.719 62.100 -0.117 0.000 0.957 154 T CB 1.453 70.269 68.868 -0.087 0.000 0.942 154 T HN 0.645 nan 8.240 nan 0.000 0.439 155 V N 3.892 123.735 119.914 -0.119 0.000 2.577 155 V HA 0.802 4.971 4.120 0.080 0.000 0.303 155 V C 0.064 176.064 176.094 -0.157 0.000 1.042 155 V CA -0.804 61.391 62.300 -0.176 0.000 0.872 155 V CB 2.056 33.778 31.823 -0.169 0.000 0.998 155 V HN 1.089 nan 8.190 nan 0.000 0.423 156 T N 0.140 114.549 114.554 -0.243 0.000 2.883 156 T HA 0.749 5.147 4.350 0.080 0.000 0.296 156 T C -1.645 172.881 174.700 -0.289 0.000 1.117 156 T CA -0.726 61.295 62.100 -0.133 0.000 1.006 156 T CB 1.943 70.789 68.868 -0.038 0.000 1.191 156 T HN 0.419 nan 8.240 nan 0.000 0.508 157 W N 0.488 121.787 121.300 -0.001 0.000 2.587 157 W HA 0.583 5.291 4.660 0.079 0.000 0.324 157 W C -0.106 176.420 176.519 0.011 0.000 1.040 157 W CA -0.377 56.973 57.345 0.009 0.000 1.222 157 W CB 0.675 30.139 29.460 0.007 0.000 1.381 157 W HN 0.909 nan 8.180 nan 0.000 0.483 158 N N 1.838 120.670 118.700 0.219 0.000 2.688 158 N HA -0.249 4.539 4.740 0.080 0.000 0.258 158 N C 0.364 175.927 175.510 0.087 0.000 1.016 158 N CA 1.406 54.540 53.050 0.140 0.000 0.747 158 N CB -1.404 37.174 38.487 0.151 0.000 0.895 158 N HN 0.524 nan 8.380 nan 0.000 0.543 159 S N -2.640 113.090 115.700 0.050 0.000 3.179 159 S HA -0.224 4.295 4.470 0.080 0.000 0.318 159 S C 1.553 176.174 174.600 0.034 0.000 1.261 159 S CA 2.045 60.261 58.200 0.026 0.000 1.003 159 S CB -1.354 61.859 63.200 0.021 0.000 1.094 159 S HN 1.591 nan 8.310 nan 0.000 0.661 160 G N -0.703 108.134 108.800 0.062 0.000 2.284 160 G HA2 0.001 4.009 3.960 0.080 0.000 0.201 160 G HA3 0.001 4.009 3.960 0.080 0.000 0.201 160 G C 0.892 175.831 174.900 0.065 0.000 0.998 160 G CA 0.829 45.965 45.100 0.060 0.000 0.651 160 G HN 1.498 nan 8.290 nan 0.000 0.489 161 A N -0.062 122.798 122.820 0.066 0.000 1.986 161 A HA 0.314 4.683 4.320 0.080 0.000 0.220 161 A C 1.271 178.889 177.584 0.057 0.000 1.171 161 A CA 1.419 53.490 52.037 0.056 0.000 0.640 161 A CB -0.208 18.827 19.000 0.059 0.000 0.811 161 A HN 0.803 nan 8.150 nan 0.000 0.451 162 L N -0.093 121.182 121.223 0.087 0.000 2.295 162 L HA 0.366 4.754 4.340 0.080 0.000 0.285 162 L C 1.047 177.948 176.870 0.053 0.000 1.035 162 L CA 0.098 54.972 54.840 0.058 0.000 0.806 162 L CB 1.946 44.045 42.059 0.067 0.000 1.214 162 L HN 0.399 nan 8.230 nan 0.000 0.426 163 S N -0.912 114.787 115.700 -0.001 0.000 3.084 163 S HA 0.066 4.584 4.470 0.080 0.000 0.262 163 S C 0.519 175.081 174.600 -0.064 0.000 1.081 163 S CA -0.014 58.180 58.200 -0.010 0.000 0.855 163 S CB 0.316 63.514 63.200 -0.002 0.000 0.857 163 S HN 0.542 nan 8.310 nan 0.000 0.449 164 S N 1.028 116.683 115.700 -0.076 0.000 2.537 164 S HA 0.618 5.137 4.470 0.080 0.000 0.275 164 S C 1.078 175.584 174.600 -0.156 0.000 1.272 164 S CA 0.232 58.369 58.200 -0.105 0.000 1.050 164 S CB 0.557 63.712 63.200 -0.075 0.000 0.961 164 S HN 1.854 nan 8.310 nan 0.000 0.496 165 G N 1.178 109.849 108.800 -0.216 0.000 2.141 165 G HA2 -0.186 3.822 3.960 0.080 0.000 0.231 165 G HA3 -0.186 3.822 3.960 0.080 0.000 0.231 165 G C -0.149 174.525 174.900 -0.377 0.000 0.984 165 G CA -0.112 44.827 45.100 -0.269 0.000 0.660 165 G HN 1.113 nan 8.290 nan 0.000 0.525 166 V N 1.931 121.613 119.914 -0.388 0.000 2.472 166 V HA 0.656 4.824 4.120 0.080 0.000 0.290 166 V C -0.091 175.765 176.094 -0.397 0.000 1.037 166 V CA -0.829 61.270 62.300 -0.334 0.000 0.908 166 V CB 1.666 33.404 31.823 -0.142 0.000 0.985 166 V HN 0.335 nan 8.190 nan 0.000 0.454 167 H N 2.034 121.080 119.070 -0.040 0.000 2.906 167 H HA 0.448 5.052 4.556 0.080 0.000 0.324 167 H C -0.532 174.749 175.328 -0.079 0.000 0.973 167 H CA -0.360 55.601 56.048 -0.146 0.000 1.321 167 H CB 2.008 31.666 29.762 -0.174 0.000 1.535 167 H HN 0.583 nan 8.280 nan 0.000 0.518 168 T N 4.993 119.523 114.554 -0.041 0.000 2.779 168 T HA 0.428 4.826 4.350 0.080 0.000 0.280 168 T C 0.131 174.754 174.700 -0.128 0.000 0.987 168 T CA -0.459 61.686 62.100 0.075 0.000 0.966 168 T CB 0.535 69.457 68.868 0.090 0.000 0.933 168 T HN 0.188 nan 8.240 nan 0.000 0.442 169 F N 2.433 122.446 119.950 0.106 0.000 2.450 169 F HA 0.510 5.086 4.527 0.081 0.000 0.328 169 F C -1.940 173.902 175.800 0.069 0.000 1.068 169 F CA -2.741 55.304 58.000 0.076 0.000 1.007 169 F CB 0.477 39.517 39.000 0.065 0.000 1.251 169 F HN 0.309 nan 8.300 nan 0.000 0.492 170 P HA 0.164 nan 4.420 nan 0.000 0.268 170 P C -1.040 176.359 177.300 0.165 0.000 1.205 170 P CA -0.282 62.908 63.100 0.149 0.000 0.771 170 P CB 0.548 32.321 31.700 0.121 0.000 0.858 171 A N 2.882 125.780 122.820 0.130 0.000 2.440 171 A HA 0.451 4.819 4.320 0.080 0.000 0.251 171 A C 0.472 178.174 177.584 0.198 0.000 1.089 171 A CA -0.137 51.995 52.037 0.158 0.000 0.779 171 A CB -0.309 18.738 19.000 0.078 0.000 1.022 171 A HN 0.455 nan 8.150 nan 0.000 0.492 172 V N 0.658 120.691 119.914 0.198 0.000 3.302 172 V HA 0.781 4.950 4.120 0.080 0.000 0.304 172 V C -0.211 175.966 176.094 0.138 0.000 1.209 172 V CA -1.075 61.323 62.300 0.164 0.000 1.032 172 V CB 1.282 33.161 31.823 0.094 0.000 1.219 172 V HN 0.677 nan 8.190 nan 0.000 0.469 173 L N 1.079 122.327 121.223 0.041 0.000 2.343 173 L HA 0.552 4.940 4.340 0.080 0.000 0.278 173 L C -0.421 176.412 176.870 -0.061 0.000 0.996 173 L CA -0.103 54.694 54.840 -0.072 0.000 0.831 173 L CB 1.586 43.580 42.059 -0.108 0.000 1.232 173 L HN 0.781 nan 8.230 nan 0.000 0.413 174 Q N 3.262 123.014 119.800 -0.080 0.000 2.431 174 Q HA 0.423 4.811 4.340 0.080 0.000 0.249 174 Q C 0.288 176.240 176.000 -0.080 0.000 1.025 174 Q CA 0.165 55.935 55.803 -0.056 0.000 0.835 174 Q CB 1.075 29.794 28.738 -0.032 0.000 1.207 174 Q HN 0.849 nan 8.270 nan 0.000 0.490 175 S N 2.579 118.235 115.700 -0.073 0.000 3.426 175 S HA -0.250 4.268 4.470 0.080 0.000 0.630 175 S C -0.078 174.444 174.600 -0.130 0.000 2.670 175 S CA 0.775 58.924 58.200 -0.084 0.000 3.374 175 S CB -1.023 62.132 63.200 -0.074 0.000 0.296 175 S HN 0.774 nan 8.310 nan 0.000 1.445 176 D N 2.080 122.387 120.400 -0.154 0.000 2.930 176 D HA 0.644 5.333 4.640 0.080 0.000 0.304 176 D C -0.611 175.523 176.300 -0.277 0.000 1.298 176 D CA -0.082 53.784 54.000 -0.224 0.000 0.949 176 D CB -0.667 39.996 40.800 -0.227 0.000 1.013 176 D HN 0.464 nan 8.370 nan 0.000 0.510 177 L N 1.193 122.246 121.223 -0.283 0.000 2.506 177 L HA 0.371 4.759 4.340 0.080 0.000 0.257 177 L C -0.993 175.642 176.870 -0.391 0.000 0.964 177 L CA -1.038 53.648 54.840 -0.258 0.000 0.836 177 L CB 2.092 44.079 42.059 -0.119 0.000 1.384 177 L HN -0.005 nan 8.230 nan 0.000 0.410 178 Y N -0.137 119.944 120.300 -0.366 0.000 2.335 178 Y HA 0.577 5.176 4.550 0.081 0.000 0.323 178 Y C 0.348 175.971 175.900 -0.460 0.000 1.224 178 Y CA -0.346 57.442 58.100 -0.520 0.000 1.241 178 Y CB 1.777 39.695 38.460 -0.903 0.000 1.235 178 Y HN 0.353 nan 8.280 nan 0.000 0.492 179 T N 3.835 118.388 114.554 -0.002 0.000 2.886 179 T HA 0.616 5.014 4.350 0.080 0.000 0.292 179 T C -1.493 173.313 174.700 0.177 0.000 1.012 179 T CA -0.684 61.474 62.100 0.096 0.000 0.982 179 T CB 1.350 70.260 68.868 0.070 0.000 1.018 179 T HN 0.558 nan 8.240 nan 0.000 0.451 180 L N 2.295 123.660 121.223 0.236 0.000 2.424 180 L HA 0.859 5.248 4.340 0.080 0.000 0.258 180 L C -1.042 175.934 176.870 0.176 0.000 0.995 180 L CA -0.394 54.579 54.840 0.222 0.000 0.821 180 L CB 2.111 44.335 42.059 0.274 0.000 1.383 180 L HN 0.819 nan 8.230 nan 0.000 0.410 181 S N 1.479 117.292 115.700 0.188 0.000 2.569 181 S HA 0.844 5.362 4.470 0.080 0.000 0.280 181 S C -0.956 173.856 174.600 0.353 0.000 1.111 181 S CA -0.660 57.649 58.200 0.183 0.000 0.887 181 S CB 1.819 65.045 63.200 0.043 0.000 1.095 181 S HN 0.731 nan 8.310 nan 0.000 0.476 182 S N 0.675 116.597 115.700 0.371 0.000 2.549 182 S HA 0.860 5.378 4.470 0.080 0.000 0.280 182 S C -0.878 174.093 174.600 0.619 0.000 1.109 182 S CA -0.319 58.202 58.200 0.534 0.000 0.905 182 S CB 1.401 64.888 63.200 0.479 0.000 1.081 182 S HN 1.526 nan 8.310 nan 0.000 0.477 183 S N 1.658 117.661 115.700 0.506 0.000 2.599 183 S HA 0.866 5.384 4.470 0.080 0.000 0.287 183 S C -1.249 173.200 174.600 -0.252 0.000 1.105 183 S CA -0.768 57.542 58.200 0.183 0.000 0.899 183 S CB 1.522 64.862 63.200 0.234 0.000 1.100 183 S HN 1.288 nan 8.310 nan 0.000 0.482 184 V N 1.453 121.029 119.914 -0.563 0.000 2.655 184 V HA 0.635 4.803 4.120 0.080 0.000 0.301 184 V C -1.286 174.552 176.094 -0.427 0.000 1.082 184 V CA -0.128 61.753 62.300 -0.698 0.000 0.899 184 V CB 1.958 32.982 31.823 -1.331 0.000 1.014 184 V HN 1.132 nan 8.190 nan 0.000 0.429 185 T N 6.749 121.135 114.554 -0.280 0.000 2.770 185 T HA 0.592 4.990 4.350 0.080 0.000 0.297 185 T C -0.220 174.383 174.700 -0.162 0.000 0.997 185 T CA -0.183 61.806 62.100 -0.185 0.000 0.949 185 T CB 1.068 69.874 68.868 -0.103 0.000 0.941 185 T HN 1.104 nan 8.240 nan 0.000 0.457 186 V N 1.633 121.461 119.914 -0.144 0.000 2.994 186 V HA 0.829 4.997 4.120 0.080 0.000 0.318 186 V C -2.716 173.356 176.094 -0.037 0.000 1.085 186 V CA -3.234 59.014 62.300 -0.086 0.000 0.998 186 V CB 1.695 33.478 31.823 -0.067 0.000 1.063 186 V HN 0.478 nan 8.190 nan 0.000 0.447 187 P HA 0.077 nan 4.420 nan 0.000 0.267 187 P C 0.639 177.962 177.300 0.038 0.000 1.200 187 P CA 0.383 63.489 63.100 0.009 0.000 0.772 187 P CB 0.947 32.654 31.700 0.010 0.000 0.855 188 S N 0.157 115.881 115.700 0.041 0.000 2.803 188 S HA -0.007 4.512 4.470 0.080 0.000 0.226 188 S C 1.219 175.863 174.600 0.073 0.000 0.962 188 S CA 0.358 58.600 58.200 0.070 0.000 0.968 188 S CB -0.949 62.284 63.200 0.054 0.000 0.786 188 S HN 0.384 nan 8.310 nan 0.000 0.527 189 S N 2.316 118.053 115.700 0.061 0.000 2.460 189 S HA 0.184 4.703 4.470 0.080 0.000 0.226 189 S C -0.782 173.855 174.600 0.061 0.000 1.057 189 S CA 0.134 58.363 58.200 0.049 0.000 0.948 189 S CB -0.995 62.224 63.200 0.032 0.000 0.822 189 S HN 0.423 nan 8.310 nan 0.000 0.512 190 P HA -0.052 nan 4.420 nan 0.000 0.214 190 P C 1.050 178.453 177.300 0.172 0.000 1.162 190 P CA 0.806 63.973 63.100 0.112 0.000 0.879 190 P CB -0.081 31.689 31.700 0.116 0.000 0.786 191 W N 1.007 122.308 121.300 0.002 0.000 2.119 191 W HA -0.135 4.573 4.660 0.081 0.000 0.314 191 W C -0.933 175.596 176.519 0.018 0.000 1.154 191 W CA 1.585 58.936 57.345 0.011 0.000 1.103 191 W CB -2.324 27.141 29.460 0.009 0.000 1.165 191 W HN -0.002 nan 8.180 nan 0.000 0.469 192 P HA -0.254 nan 4.420 nan 0.000 0.217 192 P C 1.967 179.016 177.300 -0.418 0.000 1.158 192 P CA 3.550 66.181 63.100 -0.782 0.000 0.887 192 P CB -0.563 30.844 31.700 -0.489 0.000 0.792 193 S N -1.777 113.804 115.700 -0.198 0.000 2.419 193 S HA -0.127 4.392 4.470 0.080 0.000 0.233 193 S C 0.827 175.384 174.600 -0.072 0.000 1.016 193 S CA 0.758 58.894 58.200 -0.107 0.000 0.974 193 S CB -0.632 62.538 63.200 -0.049 0.000 0.786 193 S HN 0.194 nan 8.310 nan 0.000 0.492 194 E N 1.913 122.084 120.200 -0.047 0.000 2.199 194 E HA 0.339 4.738 4.350 0.080 0.000 0.265 194 E C -0.719 175.905 176.600 0.039 0.000 0.882 194 E CA -0.544 55.862 56.400 0.009 0.000 0.759 194 E CB 1.624 31.354 29.700 0.050 0.000 1.148 194 E HN 0.399 nan 8.360 nan 0.000 0.412 195 T N 0.336 114.913 114.554 0.037 0.000 2.902 195 T HA 0.283 4.681 4.350 0.080 0.000 0.301 195 T C 0.267 175.066 174.700 0.165 0.000 1.012 195 T CA -0.688 61.462 62.100 0.082 0.000 1.151 195 T CB 0.545 69.447 68.868 0.057 0.000 0.946 195 T HN 0.220 nan 8.240 nan 0.000 0.542 196 V N 0.542 120.615 119.914 0.264 0.000 2.540 196 V HA 0.834 5.002 4.120 0.080 0.000 0.302 196 V C -0.313 175.965 176.094 0.308 0.000 1.035 196 V CA -0.630 61.858 62.300 0.312 0.000 0.873 196 V CB 1.799 33.855 31.823 0.388 0.000 0.992 196 V HN 1.029 nan 8.190 nan 0.000 0.428 197 T N 4.576 119.290 114.554 0.266 0.000 2.881 197 T HA 0.544 4.942 4.350 0.080 0.000 0.290 197 T C -0.236 174.508 174.700 0.072 0.000 1.000 197 T CA -0.295 61.902 62.100 0.161 0.000 0.978 197 T CB 1.151 70.069 68.868 0.083 0.000 0.997 197 T HN 1.306 nan 8.240 nan 0.000 0.443 198 C N 3.155 122.359 119.300 -0.161 0.000 2.365 198 C HA 0.815 5.323 4.460 0.080 0.000 0.351 198 C C -0.200 174.563 174.990 -0.377 0.000 1.240 198 C CA -1.118 57.518 59.018 -0.636 0.000 2.062 198 C CB -0.672 26.276 27.740 -1.320 0.000 2.387 198 C HN 0.895 nan 8.230 nan 0.000 0.537 199 N N 1.675 120.153 118.700 -0.371 0.000 2.407 199 N HA 0.629 5.417 4.740 0.080 0.000 0.277 199 N C -0.975 174.393 175.510 -0.237 0.000 0.995 199 N CA -0.503 52.413 53.050 -0.224 0.000 0.903 199 N CB 1.875 40.279 38.487 -0.139 0.000 1.218 199 N HN 0.655 nan 8.380 nan 0.000 0.487 200 V N 0.657 120.452 119.914 -0.198 0.000 2.667 200 V HA 0.924 5.092 4.120 0.080 0.000 0.308 200 V C -0.226 175.785 176.094 -0.138 0.000 1.048 200 V CA -0.816 61.371 62.300 -0.189 0.000 0.928 200 V CB 1.546 33.249 31.823 -0.200 0.000 1.004 200 V HN 0.813 nan 8.190 nan 0.000 0.444 201 A N 1.809 124.550 122.820 -0.133 0.000 2.427 201 A HA 0.624 4.993 4.320 0.080 0.000 0.298 201 A C -0.936 176.616 177.584 -0.053 0.000 1.036 201 A CA -0.467 51.521 52.037 -0.081 0.000 0.701 201 A CB 0.998 19.956 19.000 -0.070 0.000 1.250 201 A HN 1.018 nan 8.150 nan 0.000 0.412 202 H N 4.338 123.318 119.070 -0.150 0.000 2.439 202 H HA 0.278 4.881 4.556 0.080 0.000 0.239 202 H C -2.096 173.176 175.328 -0.093 0.000 1.432 202 H CA -2.239 53.716 56.048 -0.156 0.000 1.373 202 H CB 0.980 30.653 29.762 -0.148 0.000 1.463 202 H HN 0.392 nan 8.280 nan 0.000 0.530 203 P HA -0.314 nan 4.420 nan 0.000 0.219 203 P C 1.462 178.635 177.300 -0.213 0.000 1.161 203 P CA 2.528 65.559 63.100 -0.115 0.000 0.909 203 P CB 0.220 31.877 31.700 -0.072 0.000 0.793 204 A N -0.083 122.543 122.820 -0.324 0.000 1.852 204 A HA -0.282 4.086 4.320 0.080 0.000 0.217 204 A C 2.339 179.687 177.584 -0.395 0.000 1.215 204 A CA 3.280 55.104 52.037 -0.356 0.000 0.641 204 A CB -1.871 16.905 19.000 -0.373 0.000 0.838 204 A HN 0.375 nan 8.150 nan 0.000 0.450 205 S N -1.126 114.146 115.700 -0.713 0.000 2.603 205 S HA 0.119 4.638 4.470 0.080 0.000 0.229 205 S C 0.734 175.240 174.600 -0.157 0.000 0.972 205 S CA 1.028 59.042 58.200 -0.310 0.000 0.935 205 S CB -0.706 62.418 63.200 -0.126 0.000 0.769 205 S HN 1.086 nan 8.310 nan 0.000 0.536 206 S N 0.377 115.975 115.700 -0.169 0.000 3.473 206 S HA -0.148 4.370 4.470 0.080 0.000 0.339 206 S C 0.315 174.884 174.600 -0.052 0.000 1.148 206 S CA 1.169 59.316 58.200 -0.088 0.000 0.969 206 S CB -2.499 60.664 63.200 -0.062 0.000 0.936 206 S HN 0.809 nan 8.310 nan 0.000 0.530 207 T N 1.660 116.192 114.554 -0.036 0.000 2.922 207 T HA 0.617 5.015 4.350 0.080 0.000 0.285 207 T C -0.009 174.686 174.700 -0.009 0.000 1.005 207 T CA -0.448 61.653 62.100 0.000 0.000 1.061 207 T CB 1.606 70.504 68.868 0.050 0.000 1.007 207 T HN 0.257 nan 8.240 nan 0.000 0.502 208 K N 1.843 122.230 120.400 -0.022 0.000 2.651 208 K HA 0.508 4.877 4.320 0.080 0.000 0.259 208 K C -2.023 174.551 176.600 -0.044 0.000 1.017 208 K CA -0.412 55.852 56.287 -0.038 0.000 0.897 208 K CB 1.353 33.831 32.500 -0.036 0.000 1.262 208 K HN 0.386 nan 8.250 nan 0.000 0.460 209 V N 3.187 123.064 119.914 -0.063 0.000 2.638 209 V HA 0.362 4.531 4.120 0.080 0.000 0.306 209 V C -0.790 175.257 176.094 -0.077 0.000 1.052 209 V CA -0.965 61.298 62.300 -0.063 0.000 0.885 209 V CB 2.022 33.803 31.823 -0.069 0.000 0.999 209 V HN 0.696 nan 8.190 nan 0.000 0.424 210 D N 3.402 123.768 120.400 -0.056 0.000 2.175 210 D HA 0.591 5.279 4.640 0.080 0.000 0.248 210 D C -0.412 175.863 176.300 -0.042 0.000 1.047 210 D CA -0.536 53.429 54.000 -0.057 0.000 0.883 210 D CB 2.318 43.100 40.800 -0.030 0.000 1.180 210 D HN 0.283 nan 8.370 nan 0.000 0.438 211 K N 1.366 121.738 120.400 -0.046 0.000 2.541 211 K HA 0.280 4.648 4.320 0.080 0.000 0.250 211 K C -1.088 175.536 176.600 0.040 0.000 0.950 211 K CA -0.546 55.737 56.287 -0.006 0.000 0.805 211 K CB 1.268 33.753 32.500 -0.026 0.000 1.166 211 K HN 0.098 nan 8.250 nan 0.000 0.430 212 K N 4.042 124.492 120.400 0.083 0.000 2.172 212 K HA 0.421 4.789 4.320 0.080 0.000 0.276 212 K C -0.148 176.574 176.600 0.204 0.000 1.013 212 K CA -0.768 55.604 56.287 0.142 0.000 0.913 212 K CB 0.925 33.494 32.500 0.114 0.000 1.055 212 K HN 0.429 nan 8.250 nan 0.000 0.461 213 I N 4.305 125.064 120.570 0.315 0.000 2.291 213 I HA 0.139 4.358 4.170 0.080 0.000 0.292 213 I C -0.025 176.467 176.117 0.625 0.000 1.064 213 I CA -0.435 61.118 61.300 0.422 0.000 1.269 213 I CB 0.330 38.567 38.000 0.395 0.000 1.418 213 I HN 0.235 nan 8.210 nan 0.000 0.485 214 V N 8.749 128.925 119.914 0.436 0.000 2.547 214 V HA 0.402 4.571 4.120 0.080 0.000 0.299 214 V C -1.881 174.403 176.094 0.317 0.000 1.040 214 V CA -1.662 60.782 62.300 0.240 0.000 0.913 214 V CB 1.947 33.828 31.823 0.097 0.000 0.992 214 V HN 0.590 nan 8.190 nan 0.000 0.449 215 P HA 0.105 nan 4.420 nan 0.000 0.264 215 P C -0.334 177.065 177.300 0.165 0.000 1.183 215 P CA -0.017 63.187 63.100 0.173 0.000 0.763 215 P CB 0.643 32.247 31.700 -0.161 0.000 0.807 216 R N 1.596 122.219 120.500 0.205 0.000 2.726 216 R HA 0.176 4.564 4.340 0.080 0.000 0.272 216 R C 0.828 177.175 176.300 0.078 0.000 1.097 216 R CA -0.415 55.758 56.100 0.123 0.000 1.198 216 R CB 0.205 30.571 30.300 0.111 0.000 1.114 216 R HN 0.511 nan 8.270 nan 0.000 0.550 217 D N 0.000 120.433 120.400 0.055 0.000 6.856 217 D HA 0.000 4.688 4.640 0.080 0.000 0.175 217 D CA 0.000 54.022 54.000 0.036 0.000 0.868 217 D CB 0.000 40.817 40.800 0.028 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683