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 2py2_1_A DATA FIRST_RESID 4 DATA SEQUENCE cPTDWKMFNG RcFLFNPLQL HWADAQEScM KEGANLASIH SLEESTFVKE DATA SEQUENCE LTSADLIPSW IGGTDcQVST RWFWMDSTSM DYADWcAAQP DTTLTEccIQ DATA SEQUENCE MNVGIGKcWN DTPcTHLHSS IcAKPLK 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 4 c HA 0.000 nan 4.570 nan 0.000 0.325 4 c C 0.000 174.104 174.090 0.023 0.000 1.270 4 c CA 0.000 56.346 56.329 0.028 0.000 1.963 4 c CB 0.000 42.595 42.510 0.142 0.000 2.134 5 P HA 0.246 nan 4.420 nan 0.000 0.271 5 P C 0.742 178.131 177.300 0.149 0.000 1.218 5 P CA 0.461 63.538 63.100 -0.040 0.000 0.780 5 P CB 0.362 31.913 31.700 -0.247 0.000 0.901 6 T N 1.418 116.054 114.554 0.137 0.000 1.802 6 T HA -0.279 4.071 4.350 -0.000 0.000 0.130 6 T C 1.085 175.923 174.700 0.230 0.000 1.916 6 T CA 2.231 64.430 62.100 0.166 0.000 0.914 6 T CB -1.298 67.653 68.868 0.139 0.000 0.817 6 T HN 0.584 nan 8.240 nan 0.000 0.393 7 D N 0.201 120.762 120.400 0.268 0.000 2.392 7 D HA 0.004 4.644 4.640 -0.000 0.000 0.228 7 D C 0.254 176.662 176.300 0.180 0.000 1.003 7 D CA 0.475 54.584 54.000 0.182 0.000 0.917 7 D CB -0.149 40.699 40.800 0.081 0.000 0.890 7 D HN 0.431 nan 8.370 nan 0.000 0.532 8 W N 1.466 122.818 121.300 0.087 0.000 2.283 8 W HA 0.262 4.922 4.660 -0.000 0.000 0.341 8 W C 0.855 177.476 176.519 0.170 0.000 1.206 8 W CA -0.524 56.897 57.345 0.126 0.000 1.294 8 W CB 0.726 30.243 29.460 0.095 0.000 1.154 8 W HN -0.451 nan 8.180 nan 0.000 0.613 9 K N 2.860 123.545 120.400 0.475 0.000 2.270 9 K HA 0.416 4.736 4.320 -0.000 0.000 0.255 9 K C -0.643 176.319 176.600 0.604 0.000 0.936 9 K CA -1.038 55.544 56.287 0.493 0.000 0.809 9 K CB 1.973 34.764 32.500 0.485 0.000 1.131 9 K HN 0.577 nan 8.250 nan 0.000 0.427 10 M N 3.414 123.267 119.600 0.422 0.000 2.233 10 M HA 0.446 4.925 4.480 -0.000 0.000 0.355 10 M C -1.495 174.850 176.300 0.075 0.000 1.191 10 M CA -0.491 54.971 55.300 0.269 0.000 1.101 10 M CB 0.503 33.188 32.600 0.142 0.000 1.592 10 M HN 0.590 nan 8.290 nan 0.000 0.461 11 F N 5.606 125.459 119.950 -0.161 0.000 2.651 11 F HA 0.275 4.802 4.527 -0.000 0.000 0.329 11 F C -0.286 175.442 175.800 -0.120 0.000 1.186 11 F CA -0.565 57.163 58.000 -0.454 0.000 1.046 11 F CB 0.891 39.073 39.000 -1.362 0.000 1.296 11 F HN 0.854 nan 8.300 nan 0.000 0.497 12 N N 4.431 122.593 118.700 -0.896 0.000 2.705 12 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 12 N C 0.941 176.302 175.510 -0.248 0.000 1.008 12 N CA 1.713 54.383 53.050 -0.634 0.000 0.742 12 N CB -0.755 37.243 38.487 -0.815 0.000 0.906 12 N HN 1.660 nan 8.380 nan 0.000 0.541 13 G N -0.766 107.932 108.800 -0.170 0.000 2.162 13 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.260 13 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.260 13 G C 0.184 175.044 174.900 -0.067 0.000 0.976 13 G CA 0.986 46.027 45.100 -0.098 0.000 0.655 13 G HN 0.671 nan 8.290 nan 0.000 0.533 14 R N -1.339 119.144 120.500 -0.029 0.000 2.888 14 R HA 0.728 5.068 4.340 -0.000 0.000 0.266 14 R C -0.621 175.658 176.300 -0.035 0.000 1.020 14 R CA -0.496 55.549 56.100 -0.093 0.000 0.963 14 R CB 1.552 31.734 30.300 -0.196 0.000 1.197 14 R HN 0.180 nan 8.270 nan 0.000 0.481 15 c N 1.360 119.890 118.600 -0.117 0.000 2.382 15 c HA 0.639 5.209 4.570 -0.000 0.000 0.327 15 c C -0.833 173.363 174.090 0.176 0.000 1.250 15 c CA -0.699 55.731 56.329 0.168 0.000 1.707 15 c CB -0.079 42.523 42.510 0.152 0.000 2.272 15 c HN 0.597 nan 8.230 nan 0.000 0.506 16 F N 2.265 122.532 119.950 0.527 0.000 2.561 16 F HA 0.809 5.336 4.527 -0.000 0.000 0.321 16 F C -0.184 175.635 175.800 0.032 0.000 1.065 16 F CA -0.911 57.302 58.000 0.354 0.000 0.934 16 F CB 1.445 40.666 39.000 0.368 0.000 1.215 16 F HN 0.292 nan 8.300 nan 0.000 0.471 17 L N 2.644 123.786 121.223 -0.135 0.000 2.482 17 L HA 0.529 4.869 4.340 -0.000 0.000 0.263 17 L C -1.938 174.822 176.870 -0.184 0.000 0.957 17 L CA -0.603 53.939 54.840 -0.497 0.000 0.836 17 L CB 1.684 42.822 42.059 -1.534 0.000 1.324 17 L HN 0.472 nan 8.230 nan 0.000 0.406 18 F N 4.897 124.708 119.950 -0.232 0.000 2.405 18 F HA 0.510 5.037 4.527 -0.000 0.000 0.355 18 F C -0.134 175.576 175.800 -0.151 0.000 1.121 18 F CA -0.287 57.624 58.000 -0.147 0.000 1.112 18 F CB 0.685 39.612 39.000 -0.121 0.000 1.126 18 F HN 0.621 nan 8.300 nan 0.000 0.481 19 N N 8.568 126.852 118.700 -0.694 0.000 2.485 19 N HA 0.342 5.082 4.740 -0.000 0.000 0.243 19 N C -2.066 172.920 175.510 -0.873 0.000 0.987 19 N CA -2.673 50.030 53.050 -0.579 0.000 0.940 19 N CB 1.395 39.685 38.487 -0.329 0.000 1.122 19 N HN 0.334 nan 8.380 nan 0.000 0.509 20 P HA -0.059 nan 4.420 nan 0.000 0.229 20 P C 0.512 177.666 177.300 -0.243 0.000 1.160 20 P CA -0.027 62.759 63.100 -0.524 0.000 0.777 20 P CB 0.390 31.997 31.700 -0.154 0.000 0.814 21 L N 1.841 122.944 121.223 -0.201 0.000 2.540 21 L HA 0.002 4.342 4.340 -0.000 0.000 0.276 21 L C 0.419 177.245 176.870 -0.073 0.000 1.212 21 L CA 0.626 55.400 54.840 -0.109 0.000 0.893 21 L CB -0.345 41.656 42.059 -0.097 0.000 1.138 21 L HN -0.067 nan 8.230 nan 0.000 0.491 22 Q N 6.761 126.539 119.800 -0.038 0.000 2.307 22 Q HA 0.391 4.731 4.340 -0.000 0.000 0.261 22 Q C -1.056 174.952 176.000 0.014 0.000 1.051 22 Q CA 0.248 56.049 55.803 -0.003 0.000 0.911 22 Q CB 0.747 29.474 28.738 -0.018 0.000 1.227 22 Q HN 0.600 nan 8.270 nan 0.000 0.418 23 L N 2.033 123.310 121.223 0.091 0.000 2.393 23 L HA 0.378 4.717 4.340 -0.000 0.000 0.260 23 L C -0.091 176.955 176.870 0.293 0.000 1.002 23 L CA -1.403 53.479 54.840 0.070 0.000 0.818 23 L CB 1.607 43.664 42.059 -0.002 0.000 1.369 23 L HN 0.634 nan 8.230 nan 0.000 0.412 24 H N -1.989 117.216 119.070 0.225 0.000 2.660 24 H HA 0.031 4.587 4.556 -0.000 0.000 0.374 24 H C 0.502 175.865 175.328 0.057 0.000 1.291 24 H CA -0.728 55.499 56.048 0.299 0.000 1.437 24 H CB 0.297 30.183 29.762 0.206 0.000 1.509 24 H HN 0.720 nan 8.280 nan 0.000 0.614 25 W N 1.262 122.380 121.300 -0.302 0.000 2.318 25 W HA -0.264 4.396 4.660 0.000 0.000 0.313 25 W C 2.391 178.770 176.519 -0.233 0.000 1.221 25 W CA 3.184 60.048 57.345 -0.801 0.000 1.266 25 W CB -0.551 28.219 29.460 -1.150 0.000 1.150 25 W HN 0.790 nan 8.180 nan 0.000 0.496 26 A N -0.181 122.830 122.820 0.318 0.000 1.902 26 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 26 A C 1.703 179.353 177.584 0.109 0.000 1.181 26 A CA 2.163 54.345 52.037 0.242 0.000 0.623 26 A CB -1.061 18.075 19.000 0.225 0.000 0.818 26 A HN 0.301 nan 8.150 nan 0.000 0.443 27 D N -0.100 120.429 120.400 0.215 0.000 2.144 27 D HA -0.009 4.631 4.640 -0.000 0.000 0.200 27 D C 2.219 178.457 176.300 -0.103 0.000 0.978 27 D CA 1.363 55.336 54.000 -0.046 0.000 0.833 27 D CB -0.358 40.264 40.800 -0.297 0.000 0.961 27 D HN 0.415 nan 8.370 nan 0.000 0.470 28 A N 0.665 123.401 122.820 -0.140 0.000 1.902 28 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 28 A C 2.159 179.575 177.584 -0.281 0.000 1.181 28 A CA 1.910 53.835 52.037 -0.187 0.000 0.623 28 A CB -0.622 18.266 19.000 -0.187 0.000 0.818 28 A HN 0.173 nan 8.150 nan 0.000 0.443 29 Q N 0.236 119.754 119.800 -0.469 0.000 2.079 29 Q HA -0.165 4.175 4.340 -0.000 0.000 0.200 29 Q C 1.760 177.642 176.000 -0.197 0.000 0.974 29 Q CA 2.256 57.793 55.803 -0.442 0.000 0.840 29 Q CB -0.409 27.910 28.738 -0.699 0.000 0.898 29 Q HN 0.750 nan 8.270 nan 0.000 0.430 30 E N -0.485 119.633 120.200 -0.136 0.000 2.077 30 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 30 E C 2.015 178.585 176.600 -0.050 0.000 0.989 30 E CA 1.149 57.512 56.400 -0.061 0.000 0.800 30 E CB -0.248 29.434 29.700 -0.029 0.000 0.746 30 E HN 0.316 nan 8.360 nan 0.000 0.452 31 S N 0.028 115.688 115.700 -0.067 0.000 2.368 31 S HA -0.172 4.298 4.470 -0.000 0.000 0.225 31 S C 2.116 176.706 174.600 -0.016 0.000 1.030 31 S CA 1.149 59.322 58.200 -0.045 0.000 0.999 31 S CB -0.287 62.874 63.200 -0.064 0.000 0.844 31 S HN 0.396 nan 8.310 nan 0.000 0.459 32 c N 1.182 119.763 118.600 -0.032 0.000 2.440 32 c HA 0.081 4.651 4.570 -0.000 0.000 0.278 32 c C 2.616 176.735 174.090 0.049 0.000 1.295 32 c CA 0.669 57.017 56.329 0.030 0.000 1.738 32 c CB -1.346 41.166 42.510 0.003 0.000 1.987 32 c HN 0.618 nan 8.230 nan 0.000 0.492 33 M N 0.481 120.084 119.600 0.004 0.000 2.279 33 M HA -0.163 4.317 4.480 -0.000 0.000 0.264 33 M C 2.082 178.390 176.300 0.014 0.000 1.062 33 M CA 1.518 56.823 55.300 0.007 0.000 1.099 33 M CB -0.448 32.148 32.600 -0.006 0.000 1.394 33 M HN 0.373 nan 8.290 nan 0.000 0.426 34 K N 0.055 120.466 120.400 0.019 0.000 2.362 34 K HA -0.097 4.223 4.320 -0.000 0.000 0.200 34 K C 0.861 177.482 176.600 0.035 0.000 1.046 34 K CA 0.687 56.987 56.287 0.022 0.000 0.952 34 K CB 0.102 32.614 32.500 0.021 0.000 0.753 34 K HN 0.276 nan 8.250 nan 0.000 0.466 35 E N -0.444 119.795 120.200 0.065 0.000 2.499 35 E HA 0.085 4.435 4.350 -0.000 0.000 0.199 35 E C 0.496 177.083 176.600 -0.022 0.000 1.016 35 E CA 0.057 56.501 56.400 0.072 0.000 0.933 35 E CB 0.980 30.843 29.700 0.271 0.000 1.050 35 E HN 0.375 nan 8.360 nan 0.000 0.462 36 G N 1.355 110.143 108.800 -0.020 0.000 2.198 36 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 36 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 36 G C 0.400 175.269 174.900 -0.052 0.000 1.025 36 G CA 0.543 45.611 45.100 -0.053 0.000 0.769 36 G HN 0.529 nan 8.290 nan 0.000 0.507 37 A N -0.910 121.919 122.820 0.015 0.000 2.414 37 A HA 0.912 5.232 4.320 -0.000 0.000 0.278 37 A C -0.072 177.541 177.584 0.049 0.000 1.228 37 A CA -0.697 51.375 52.037 0.058 0.000 0.857 37 A CB 1.238 20.390 19.000 0.254 0.000 1.389 37 A HN 0.304 nan 8.150 nan 0.000 0.452 38 N N -0.659 118.073 118.700 0.053 0.000 2.357 38 N HA 0.398 5.138 4.740 -0.000 0.000 0.284 38 N C -1.197 174.329 175.510 0.027 0.000 1.236 38 N CA -0.526 52.544 53.050 0.032 0.000 0.774 38 N CB 1.588 40.111 38.487 0.060 0.000 1.534 38 N HN 0.567 nan 8.380 nan 0.000 0.478 39 L N 1.455 122.666 121.223 -0.020 0.000 2.514 39 L HA 0.082 4.421 4.340 -0.000 0.000 0.280 39 L C 1.132 178.049 176.870 0.078 0.000 1.223 39 L CA -0.073 54.764 54.840 -0.006 0.000 0.864 39 L CB 0.220 42.223 42.059 -0.095 0.000 1.118 39 L HN 0.580 nan 8.230 nan 0.000 0.494 40 A N 3.197 126.066 122.820 0.083 0.000 2.483 40 A HA 0.354 4.674 4.320 -0.000 0.000 0.238 40 A C 0.318 177.804 177.584 -0.162 0.000 1.070 40 A CA -0.148 51.918 52.037 0.047 0.000 0.770 40 A CB 0.203 19.332 19.000 0.215 0.000 1.008 40 A HN 0.755 nan 8.150 nan 0.000 0.497 41 S N 1.171 116.612 115.700 -0.430 0.000 2.593 41 S HA 0.794 5.264 4.470 -0.000 0.000 0.297 41 S C -0.461 173.549 174.600 -0.984 0.000 1.112 41 S CA -0.631 56.692 58.200 -1.463 0.000 1.043 41 S CB 1.030 63.359 63.200 -1.452 0.000 1.054 41 S HN 0.529 nan 8.310 nan 0.000 0.516 42 I N 2.057 121.940 120.570 -1.146 0.000 2.498 42 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 42 I C -0.046 175.826 176.117 -0.409 0.000 1.032 42 I CA -0.662 60.413 61.300 -0.375 0.000 1.073 42 I CB 1.872 39.971 38.000 0.166 0.000 1.251 42 I HN 0.827 nan 8.210 nan 0.000 0.426 43 H N 3.558 122.637 119.070 0.014 0.000 2.923 43 H HA 0.290 4.846 4.556 -0.000 0.000 0.268 43 H C -0.128 175.063 175.328 -0.229 0.000 1.148 43 H CA -0.027 56.046 56.048 0.042 0.000 1.146 43 H CB 0.970 30.772 29.762 0.067 0.000 1.607 43 H HN 0.656 nan 8.280 nan 0.000 0.566 44 S N -0.367 114.947 115.700 -0.642 0.000 2.595 44 S HA 0.096 4.566 4.470 -0.000 0.000 0.270 44 S C 0.288 174.332 174.600 -0.927 0.000 1.145 44 S CA -0.838 56.910 58.200 -0.753 0.000 0.825 44 S CB 1.409 64.501 63.200 -0.179 0.000 1.107 44 S HN 0.012 nan 8.310 nan 0.000 0.461 45 L N 1.271 122.183 121.223 -0.518 0.000 2.083 45 L HA 0.151 4.491 4.340 -0.000 0.000 0.209 45 L C 2.172 178.947 176.870 -0.158 0.000 1.083 45 L CA 2.168 56.884 54.840 -0.206 0.000 0.752 45 L CB -1.137 40.915 42.059 -0.012 0.000 0.899 45 L HN 0.851 nan 8.230 nan 0.000 0.433 46 E N -0.067 120.069 120.200 -0.107 0.000 2.085 46 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 46 E C 2.172 178.629 176.600 -0.238 0.000 0.994 46 E CA 1.573 57.947 56.400 -0.042 0.000 0.801 46 E CB -0.207 29.578 29.700 0.141 0.000 0.743 46 E HN 0.644 nan 8.360 nan 0.000 0.453 47 E N -0.220 119.835 120.200 -0.242 0.000 2.107 47 E HA -0.131 4.218 4.350 -0.000 0.000 0.191 47 E C 2.011 178.386 176.600 -0.376 0.000 0.982 47 E CA 0.995 57.111 56.400 -0.472 0.000 0.809 47 E CB -0.050 29.607 29.700 -0.072 0.000 0.756 47 E HN 0.143 nan 8.360 nan 0.000 0.459 48 S N -0.672 114.890 115.700 -0.230 0.000 2.368 48 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 48 S C 1.968 176.491 174.600 -0.128 0.000 1.030 48 S CA 1.917 60.066 58.200 -0.085 0.000 0.999 48 S CB -0.429 62.792 63.200 0.034 0.000 0.844 48 S HN 0.323 nan 8.310 nan 0.000 0.459 49 T N 1.276 115.736 114.554 -0.157 0.000 2.746 49 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 49 T C 1.339 175.904 174.700 -0.225 0.000 1.039 49 T CA 1.445 63.454 62.100 -0.151 0.000 1.142 49 T CB -0.555 68.248 68.868 -0.109 0.000 0.866 49 T HN 0.533 nan 8.240 nan 0.000 0.444 50 F N 2.601 122.258 119.950 -0.487 0.000 2.095 50 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 50 F C 2.330 177.838 175.800 -0.487 0.000 1.104 50 F CA 1.372 59.026 58.000 -0.577 0.000 1.232 50 F CB -0.539 37.795 39.000 -1.110 0.000 0.987 50 F HN 0.058 nan 8.300 nan 0.000 0.475 51 V N -1.509 118.139 119.914 -0.443 0.000 2.427 51 V HA -0.214 3.905 4.120 -0.000 0.000 0.248 51 V C 2.213 178.110 176.094 -0.327 0.000 1.051 51 V CA 1.953 64.013 62.300 -0.400 0.000 1.048 51 V CB -1.136 30.549 31.823 -0.231 0.000 0.666 51 V HN 0.302 nan 8.190 nan 0.000 0.456 52 K N 0.487 120.734 120.400 -0.255 0.000 2.152 52 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 52 K C 2.114 178.541 176.600 -0.288 0.000 1.048 52 K CA 1.974 58.133 56.287 -0.213 0.000 0.933 52 K CB -0.250 32.164 32.500 -0.142 0.000 0.721 52 K HN 0.647 nan 8.250 nan 0.000 0.447 53 E N 0.498 120.482 120.200 -0.360 0.000 2.472 53 E HA -0.096 4.254 4.350 -0.000 0.000 0.200 53 E C 1.385 177.735 176.600 -0.416 0.000 1.046 53 E CA 0.432 56.611 56.400 -0.367 0.000 0.871 53 E CB 0.087 29.552 29.700 -0.391 0.000 0.806 53 E HN 0.294 nan 8.360 nan 0.000 0.533 54 L N 0.217 121.160 121.223 -0.467 0.000 2.585 54 L HA 0.035 4.374 4.340 -0.000 0.000 0.226 54 L C 1.899 178.400 176.870 -0.615 0.000 1.113 54 L CA 0.648 55.228 54.840 -0.433 0.000 0.876 54 L CB 0.111 41.969 42.059 -0.334 0.000 1.072 54 L HN 0.130 nan 8.230 nan 0.000 0.468 55 T N -3.163 111.012 114.554 -0.631 0.000 3.206 55 T HA 0.249 4.599 4.350 -0.000 0.000 0.253 55 T C 0.588 174.922 174.700 -0.609 0.000 1.042 55 T CA 0.253 61.810 62.100 -0.904 0.000 0.931 55 T CB -0.233 68.317 68.868 -0.530 0.000 1.029 55 T HN 0.403 nan 8.240 nan 0.000 0.564 56 S N -0.151 115.282 115.700 -0.446 0.000 3.832 56 S HA -0.103 4.367 4.470 -0.000 0.000 0.719 56 S C 1.217 175.701 174.600 -0.194 0.000 1.382 56 S CA -0.094 57.942 58.200 -0.272 0.000 1.406 56 S CB -1.301 61.761 63.200 -0.229 0.000 0.425 56 S HN 1.581 nan 8.310 nan 0.000 0.834 57 A N 0.643 123.381 122.820 -0.136 0.000 2.131 57 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 57 A C 1.536 179.066 177.584 -0.090 0.000 1.158 57 A CA 2.047 54.023 52.037 -0.102 0.000 0.665 57 A CB -0.932 18.023 19.000 -0.076 0.000 0.795 57 A HN 0.843 nan 8.150 nan 0.000 0.460 58 D N -0.815 119.528 120.400 -0.094 0.000 2.348 58 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 58 D C 0.359 176.612 176.300 -0.079 0.000 0.998 58 D CA 0.045 54.003 54.000 -0.070 0.000 0.873 58 D CB -0.263 40.506 40.800 -0.052 0.000 0.925 58 D HN 0.352 nan 8.370 nan 0.000 0.524 59 L N 1.071 122.223 121.223 -0.119 0.000 3.826 59 L HA -0.221 4.119 4.340 -0.000 0.000 0.566 59 L C -0.375 176.444 176.870 -0.086 0.000 1.217 59 L CA -0.115 54.653 54.840 -0.120 0.000 0.823 59 L CB -1.501 40.507 42.059 -0.085 0.000 1.381 59 L HN 0.131 nan 8.230 nan 0.000 0.825 60 I N 2.363 122.875 120.570 -0.096 0.000 2.598 60 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 60 I C -1.487 174.636 176.117 0.009 0.000 1.140 60 I CA -1.518 59.776 61.300 -0.010 0.000 1.420 60 I CB 0.330 38.376 38.000 0.077 0.000 1.387 60 I HN 0.084 nan 8.210 nan 0.000 0.553 61 P HA 0.001 nan 4.420 nan 0.000 0.261 61 P C -1.007 176.198 177.300 -0.159 0.000 1.183 61 P CA 0.565 63.578 63.100 -0.146 0.000 0.761 61 P CB 0.517 32.078 31.700 -0.232 0.000 0.785 62 S N 1.947 117.548 115.700 -0.165 0.000 2.546 62 S HA 0.379 4.849 4.470 -0.000 0.000 0.274 62 S C -1.206 173.363 174.600 -0.052 0.000 1.121 62 S CA -0.616 57.545 58.200 -0.065 0.000 0.887 62 S CB 0.772 64.061 63.200 0.148 0.000 1.094 62 S HN 0.342 nan 8.310 nan 0.000 0.474 63 W N 3.022 124.373 121.300 0.084 0.000 2.218 63 W HA 0.539 5.199 4.660 -0.000 0.000 0.326 63 W C 0.381 176.949 176.519 0.082 0.000 1.276 63 W CA -0.612 56.812 57.345 0.131 0.000 1.210 63 W CB 0.432 29.979 29.460 0.146 0.000 1.143 63 W HN 0.525 nan 8.180 nan 0.000 0.563 64 I N -0.344 120.498 120.570 0.453 0.000 3.108 64 I HA 0.721 4.890 4.170 -0.000 0.000 0.312 64 I C 0.892 177.309 176.117 0.501 0.000 1.095 64 I CA -1.368 60.112 61.300 0.300 0.000 1.000 64 I CB 1.617 39.677 38.000 0.100 0.000 1.229 64 I HN 0.526 nan 8.210 nan 0.000 0.454 65 G N 1.324 110.426 108.800 0.502 0.000 3.374 65 G HA2 0.463 4.423 3.960 -0.000 0.000 0.252 65 G HA3 0.463 4.423 3.960 -0.000 0.000 0.252 65 G C 0.239 175.664 174.900 0.876 0.000 1.326 65 G CA 0.012 45.520 45.100 0.680 0.000 1.133 65 G HN 0.955 nan 8.290 nan 0.000 0.528 66 G N -0.459 108.716 108.800 0.625 0.000 2.420 66 G HA2 0.647 4.607 3.960 -0.000 0.000 0.331 66 G HA3 0.647 4.607 3.960 -0.000 0.000 0.331 66 G C -0.565 174.439 174.900 0.172 0.000 1.168 66 G CA -0.037 45.139 45.100 0.127 0.000 0.936 66 G HN 0.624 nan 8.290 nan 0.000 0.479 67 T N -1.325 113.326 114.554 0.161 0.000 2.840 67 T HA 0.504 4.854 4.350 -0.000 0.000 0.317 67 T C -1.324 173.259 174.700 -0.196 0.000 1.401 67 T CA -0.535 61.569 62.100 0.007 0.000 1.028 67 T CB 2.351 70.996 68.868 -0.371 0.000 1.317 67 T HN 0.545 nan 8.240 nan 0.000 0.495 68 D N 0.377 120.364 120.400 -0.689 0.000 2.891 68 D HA 0.197 4.837 4.640 -0.000 0.000 0.332 68 D C 1.026 177.020 176.300 -0.510 0.000 1.369 68 D CA -0.377 53.088 54.000 -0.892 0.000 0.827 68 D CB -0.772 38.848 40.800 -1.967 0.000 1.141 68 D HN 0.506 nan 8.370 nan 0.000 0.464 69 c N 0.127 118.523 118.600 -0.340 0.000 2.456 69 c HA -0.013 4.556 4.570 -0.000 0.000 0.279 69 c C 2.244 176.222 174.090 -0.187 0.000 1.427 69 c CA 0.562 56.733 56.329 -0.263 0.000 1.778 69 c CB -0.668 41.675 42.510 -0.280 0.000 1.842 69 c HN 0.388 nan 8.230 nan 0.000 0.531 70 Q N 0.110 119.823 119.800 -0.145 0.000 2.013 70 Q HA 0.137 4.477 4.340 -0.000 0.000 0.195 70 Q C 0.469 176.413 176.000 -0.094 0.000 0.974 70 Q CA 1.033 56.776 55.803 -0.100 0.000 0.826 70 Q CB 0.000 28.697 28.738 -0.069 0.000 0.895 70 Q HN 0.391 nan 8.270 nan 0.000 0.448 71 V N 0.511 120.371 119.914 -0.089 0.000 2.483 71 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 71 V C -0.488 175.494 176.094 -0.185 0.000 1.027 71 V CA -0.965 61.275 62.300 -0.099 0.000 0.855 71 V CB 1.747 33.546 31.823 -0.040 0.000 0.995 71 V HN 0.200 nan 8.190 nan 0.000 0.424 72 S N 4.110 119.698 115.700 -0.186 0.000 2.573 72 S HA 0.115 4.585 4.470 -0.000 0.000 0.297 72 S C 1.314 175.767 174.600 -0.244 0.000 1.280 72 S CA 1.308 59.366 58.200 -0.236 0.000 1.061 72 S CB -0.019 63.089 63.200 -0.152 0.000 0.812 72 S HN 2.209 nan 8.310 nan 0.000 0.500 73 T N 1.375 115.720 114.554 -0.349 0.000 6.974 73 T HA -0.196 4.154 4.350 -0.000 0.000 0.287 73 T C -0.136 174.386 174.700 -0.296 0.000 2.146 73 T CA 1.103 63.071 62.100 -0.221 0.000 3.451 73 T CB -1.481 67.355 68.868 -0.053 0.000 1.630 73 T HN 0.727 nan 8.240 nan 0.000 1.173 74 R N 0.955 121.180 120.500 -0.458 0.000 2.278 74 R HA 0.498 4.838 4.340 -0.000 0.000 0.322 74 R C -0.625 175.259 176.300 -0.693 0.000 1.058 74 R CA -0.787 55.065 56.100 -0.414 0.000 0.991 74 R CB -0.146 30.039 30.300 -0.192 0.000 1.140 74 R HN 0.525 nan 8.270 nan 0.000 0.518 75 W N 3.289 124.311 121.300 -0.463 0.000 2.315 75 W HA 0.413 5.072 4.660 -0.000 0.000 0.316 75 W C -0.057 176.006 176.519 -0.760 0.000 1.211 75 W CA -0.203 56.875 57.345 -0.445 0.000 1.201 75 W CB 0.619 29.925 29.460 -0.258 0.000 1.184 75 W HN 0.310 nan 8.180 nan 0.000 0.544 76 F N 1.057 121.035 119.950 0.045 0.000 2.576 76 F HA 0.460 4.987 4.527 -0.000 0.000 0.313 76 F C -0.638 175.191 175.800 0.048 0.000 1.078 76 F CA -1.549 56.477 58.000 0.043 0.000 0.921 76 F CB 1.083 40.121 39.000 0.063 0.000 1.232 76 F HN 0.218 nan 8.300 nan 0.000 0.459 77 W N 3.608 125.154 121.300 0.410 0.000 2.438 77 W HA 0.366 5.026 4.660 -0.000 0.000 0.324 77 W C 1.058 177.755 176.519 0.297 0.000 1.119 77 W CA -0.922 56.616 57.345 0.321 0.000 1.221 77 W CB 1.081 30.712 29.460 0.286 0.000 1.253 77 W HN 0.366 nan 8.180 nan 0.000 0.555 78 M N 1.685 121.627 119.600 0.571 0.000 2.374 78 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 78 M C 1.154 177.620 176.300 0.277 0.000 1.067 78 M CA 1.360 56.889 55.300 0.381 0.000 1.103 78 M CB -1.107 31.704 32.600 0.353 0.000 1.402 78 M HN 0.477 nan 8.290 nan 0.000 0.444 79 D N -0.793 119.780 120.400 0.288 0.000 2.325 79 D HA 0.015 4.655 4.640 -0.000 0.000 0.225 79 D C 0.680 177.103 176.300 0.206 0.000 1.096 79 D CA 0.797 54.911 54.000 0.189 0.000 0.844 79 D CB -0.527 40.348 40.800 0.125 0.000 0.925 79 D HN 0.354 nan 8.370 nan 0.000 0.513 80 S N -2.056 113.813 115.700 0.282 0.000 3.476 80 S HA -0.258 4.212 4.470 -0.000 0.000 0.309 80 S C 0.478 175.250 174.600 0.286 0.000 1.222 80 S CA 1.061 59.424 58.200 0.272 0.000 0.922 80 S CB -3.220 60.082 63.200 0.170 0.000 1.023 80 S HN 0.731 nan 8.310 nan 0.000 0.591 81 T N -0.936 113.828 114.554 0.351 0.000 2.847 81 T HA 0.668 5.018 4.350 -0.000 0.000 0.279 81 T C 0.200 175.202 174.700 0.503 0.000 0.984 81 T CA -0.043 62.245 62.100 0.313 0.000 0.988 81 T CB 1.541 70.545 68.868 0.227 0.000 1.040 81 T HN 0.766 nan 8.240 nan 0.000 0.528 82 S N 0.530 116.464 115.700 0.389 0.000 2.592 82 S HA 0.314 4.784 4.470 -0.000 0.000 0.271 82 S C 0.243 175.235 174.600 0.654 0.000 1.326 82 S CA -0.794 57.661 58.200 0.424 0.000 1.024 82 S CB -0.204 63.149 63.200 0.255 0.000 0.921 82 S HN 0.653 nan 8.310 nan 0.000 0.527 83 M N 4.112 123.983 119.600 0.453 0.000 2.923 83 M HA 0.183 4.663 4.480 -0.000 0.000 0.311 83 M C -0.333 176.171 176.300 0.340 0.000 1.376 83 M CA -0.227 55.308 55.300 0.393 0.000 1.468 83 M CB -0.330 32.327 32.600 0.095 0.000 1.151 83 M HN 0.695 nan 8.290 nan 0.000 0.517 84 D N 0.991 121.664 120.400 0.454 0.000 2.469 84 D HA 0.071 4.710 4.640 -0.000 0.000 0.215 84 D C -0.360 176.152 176.300 0.354 0.000 1.154 84 D CA -0.034 54.166 54.000 0.333 0.000 0.832 84 D CB 0.073 41.057 40.800 0.306 0.000 1.008 84 D HN 0.361 nan 8.370 nan 0.000 0.506 85 Y N 0.503 120.935 120.300 0.221 0.000 2.552 85 Y HA 0.613 5.163 4.550 -0.000 0.000 0.337 85 Y C -2.016 173.857 175.900 -0.046 0.000 1.094 85 Y CA -1.091 57.058 58.100 0.082 0.000 1.028 85 Y CB 1.618 40.148 38.460 0.118 0.000 1.321 85 Y HN 0.089 nan 8.280 nan 0.000 0.456 86 A N 3.277 125.368 122.820 -1.215 0.000 2.594 86 A HA 0.554 4.874 4.320 -0.000 0.000 0.295 86 A C -1.804 174.561 177.584 -2.030 0.000 1.071 86 A CA -0.406 50.660 52.037 -1.619 0.000 0.685 86 A CB 1.653 20.042 19.000 -1.018 0.000 1.285 86 A HN 0.684 nan 8.150 nan 0.000 0.405 87 D N 0.571 119.480 120.400 -2.484 0.000 2.952 87 D HA 0.279 4.919 4.640 -0.000 0.000 0.373 87 D C -1.069 174.616 176.300 -1.024 0.000 1.360 87 D CA -0.169 52.888 54.000 -1.573 0.000 0.788 87 D CB -0.156 39.773 40.800 -1.452 0.000 1.192 87 D HN 0.480 nan 8.370 nan 0.000 0.462 88 W N 0.897 121.862 121.300 -0.558 0.000 2.223 88 W HA 0.168 4.828 4.660 -0.000 0.000 0.334 88 W C 1.130 177.556 176.519 -0.155 0.000 1.334 88 W CA -0.858 56.346 57.345 -0.235 0.000 1.246 88 W CB 0.418 29.758 29.460 -0.200 0.000 1.184 88 W HN 0.062 nan 8.180 nan 0.000 0.563 89 c N 2.465 121.208 118.600 0.239 0.000 2.639 89 c HA 0.479 5.049 4.570 -0.000 0.000 0.360 89 c C 1.077 175.221 174.090 0.089 0.000 1.351 89 c CA -0.738 55.663 56.329 0.119 0.000 2.408 89 c CB -0.254 42.331 42.510 0.125 0.000 2.517 89 c HN 0.721 nan 8.230 nan 0.000 0.696 90 A N 1.175 124.021 122.820 0.043 0.000 2.540 90 A HA 0.441 4.761 4.320 -0.000 0.000 0.239 90 A C 1.147 178.738 177.584 0.012 0.000 1.061 90 A CA 0.754 52.802 52.037 0.019 0.000 0.758 90 A CB -0.564 18.442 19.000 0.010 0.000 0.991 90 A HN 2.515 nan 8.150 nan 0.000 0.502 91 A N 1.044 123.856 122.820 -0.014 0.000 3.601 91 A HA -0.150 4.170 4.320 -0.000 0.000 0.266 91 A C 0.620 178.159 177.584 -0.074 0.000 1.077 91 A CA 1.451 53.467 52.037 -0.036 0.000 1.228 91 A CB -2.031 16.959 19.000 -0.017 0.000 1.099 91 A HN 0.914 nan 8.150 nan 0.000 0.916 92 Q N 0.223 119.980 119.800 -0.072 0.000 2.227 92 Q HA 0.569 4.909 4.340 -0.000 0.000 0.245 92 Q C -2.409 173.258 176.000 -0.556 0.000 0.926 92 Q CA -1.584 54.109 55.803 -0.184 0.000 0.895 92 Q CB 1.168 29.942 28.738 0.060 0.000 1.230 92 Q HN 0.606 nan 8.270 nan 0.000 0.450 93 P HA 0.207 nan 4.420 nan 0.000 0.282 93 P C -0.341 176.780 177.300 -0.299 0.000 1.259 93 P CA -0.353 62.291 63.100 -0.760 0.000 0.826 93 P CB 1.321 32.274 31.700 -1.246 0.000 1.064 94 D N 0.033 120.356 120.400 -0.129 0.000 2.234 94 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 94 D C 0.907 177.180 176.300 -0.045 0.000 0.962 94 D CA 2.270 56.230 54.000 -0.066 0.000 0.855 94 D CB -0.183 40.602 40.800 -0.025 0.000 0.951 94 D HN 0.673 nan 8.370 nan 0.000 0.500 95 T N -2.617 111.936 114.554 -0.002 0.000 6.386 95 T HA -0.189 4.161 4.350 -0.000 0.000 0.278 95 T C 0.314 174.967 174.700 -0.080 0.000 2.163 95 T CA 1.175 63.262 62.100 -0.021 0.000 3.541 95 T CB -2.635 66.213 68.868 -0.033 0.000 1.383 95 T HN 0.041 nan 8.240 nan 0.000 1.186 96 T N 2.203 116.726 114.554 -0.052 0.000 2.870 96 T HA 0.495 4.845 4.350 -0.000 0.000 0.300 96 T C 1.857 176.508 174.700 -0.082 0.000 0.989 96 T CA -0.173 61.892 62.100 -0.059 0.000 1.139 96 T CB 0.985 69.833 68.868 -0.034 0.000 0.920 96 T HN 0.370 nan 8.240 nan 0.000 0.537 97 L N 2.471 123.636 121.223 -0.097 0.000 2.353 97 L HA -0.087 4.253 4.340 -0.000 0.000 0.220 97 L C 2.830 179.643 176.870 -0.096 0.000 1.133 97 L CA 1.095 55.865 54.840 -0.118 0.000 0.798 97 L CB -0.866 41.127 42.059 -0.110 0.000 0.922 97 L HN 0.842 nan 8.230 nan 0.000 0.445 98 T N -2.754 111.761 114.554 -0.065 0.000 3.118 98 T HA -0.082 4.268 4.350 -0.000 0.000 0.260 98 T C 0.727 175.400 174.700 -0.045 0.000 1.139 98 T CA 0.306 62.376 62.100 -0.049 0.000 1.085 98 T CB -0.221 68.631 68.868 -0.026 0.000 0.934 98 T HN 0.614 nan 8.240 nan 0.000 0.518 99 E N 0.276 120.453 120.200 -0.039 0.000 3.626 99 E HA 0.324 4.674 4.350 -0.000 0.000 0.245 99 E C 0.406 177.016 176.600 0.018 0.000 1.236 99 E CA -0.735 55.661 56.400 -0.007 0.000 1.072 99 E CB -0.297 29.416 29.700 0.020 0.000 1.309 99 E HN 0.505 nan 8.360 nan 0.000 0.400 100 c N -1.162 117.407 118.600 -0.051 0.000 2.855 100 c HA 0.531 5.101 4.570 -0.000 0.000 0.279 100 c C 0.606 174.659 174.090 -0.063 0.000 1.270 100 c CA -0.502 55.771 56.329 -0.093 0.000 1.702 100 c CB -1.498 40.872 42.510 -0.234 0.000 1.949 100 c HN 0.564 nan 8.230 nan 0.000 0.618 101 c N 1.895 120.472 118.600 -0.039 0.000 2.341 101 c HA 0.593 5.163 4.570 -0.000 0.000 0.338 101 c C 0.343 174.641 174.090 0.348 0.000 1.257 101 c CA -0.559 55.696 56.329 -0.124 0.000 1.883 101 c CB 0.139 42.278 42.510 -0.619 0.000 2.334 101 c HN 0.544 nan 8.230 nan 0.000 0.524 102 I N 3.270 124.060 120.570 0.366 0.000 2.416 102 I HA 0.229 4.399 4.170 -0.000 0.000 0.288 102 I C 0.278 176.638 176.117 0.405 0.000 1.051 102 I CA 0.415 61.911 61.300 0.326 0.000 1.375 102 I CB 0.423 38.404 38.000 -0.032 0.000 1.407 102 I HN 0.639 nan 8.210 nan 0.000 0.516 103 Q N 8.019 127.962 119.800 0.239 0.000 2.316 103 Q HA 0.584 4.923 4.340 -0.000 0.000 0.264 103 Q C -0.800 175.155 176.000 -0.075 0.000 0.987 103 Q CA -0.883 54.925 55.803 0.008 0.000 0.852 103 Q CB 2.028 30.610 28.738 -0.261 0.000 1.287 103 Q HN 0.732 nan 8.270 nan 0.000 0.448 104 M N 1.804 121.332 119.600 -0.119 0.000 2.753 104 M HA 0.490 4.970 4.480 -0.000 0.000 0.299 104 M C -0.332 175.972 176.300 0.007 0.000 1.219 104 M CA -0.191 55.097 55.300 -0.019 0.000 0.900 104 M CB 1.107 33.678 32.600 -0.047 0.000 1.628 104 M HN 0.853 nan 8.290 nan 0.000 0.502 105 N N -0.868 117.880 118.700 0.080 0.000 2.735 105 N HA -0.121 4.619 4.740 -0.000 0.000 0.248 105 N C -1.285 174.221 175.510 -0.007 0.000 1.083 105 N CA 0.001 53.064 53.050 0.021 0.000 0.703 105 N CB -0.943 37.533 38.487 -0.020 0.000 1.005 105 N HN 0.432 nan 8.380 nan 0.000 0.550 106 V N 0.505 120.432 119.914 0.022 0.000 2.509 106 V HA 0.681 4.801 4.120 -0.000 0.000 0.284 106 V C 1.320 177.429 176.094 0.026 0.000 1.047 106 V CA 0.458 62.762 62.300 0.007 0.000 0.952 106 V CB 1.008 32.851 31.823 0.032 0.000 0.988 106 V HN 0.572 nan 8.190 nan 0.000 0.469 107 G N 3.945 112.755 108.800 0.016 0.000 2.752 107 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.234 107 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.234 107 G C 0.553 175.460 174.900 0.011 0.000 1.367 107 G CA 0.172 45.284 45.100 0.020 0.000 0.879 107 G HN 1.435 nan 8.290 nan 0.000 0.563 108 I N -2.016 118.560 120.570 0.010 0.000 2.546 108 I HA 0.219 4.389 4.170 -0.000 0.000 0.255 108 I C 2.192 178.309 176.117 0.001 0.000 1.163 108 I CA 1.969 63.271 61.300 0.003 0.000 1.457 108 I CB -0.500 37.501 38.000 0.002 0.000 1.092 108 I HN 0.716 nan 8.210 nan 0.000 0.434 109 G N 0.794 109.598 108.800 0.007 0.000 2.813 109 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.209 109 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.209 109 G C 0.686 175.589 174.900 0.005 0.000 1.150 109 G CA -0.227 44.874 45.100 0.003 0.000 0.785 109 G HN 0.318 nan 8.290 nan 0.000 0.535 110 K N -0.428 119.980 120.400 0.013 0.000 3.278 110 K HA -0.175 4.145 4.320 -0.000 0.000 0.270 110 K C 0.603 177.234 176.600 0.052 0.000 0.955 110 K CA 0.948 57.248 56.287 0.022 0.000 0.723 110 K CB -2.957 29.543 32.500 0.000 0.000 1.382 110 K HN 0.635 nan 8.250 nan 0.000 0.461 111 c N -2.842 115.803 118.600 0.075 0.000 2.857 111 c HA 0.749 5.319 4.570 -0.000 0.000 0.397 111 c C 0.534 174.792 174.090 0.280 0.000 1.558 111 c CA -1.385 55.002 56.329 0.097 0.000 1.694 111 c CB 0.590 43.112 42.510 0.021 0.000 2.120 111 c HN 0.379 nan 8.230 nan 0.000 0.475 112 W N 1.824 123.100 121.300 -0.040 0.000 2.381 112 W HA 0.602 5.262 4.660 -0.000 0.000 0.329 112 W C 0.218 176.873 176.519 0.227 0.000 1.157 112 W CA -0.333 56.998 57.345 -0.024 0.000 1.240 112 W CB 0.062 29.281 29.460 -0.401 0.000 1.199 112 W HN 0.695 nan 8.180 nan 0.000 0.579 113 N N 2.241 121.225 118.700 0.474 0.000 2.369 113 N HA 0.062 4.802 4.740 -0.000 0.000 0.287 113 N C -1.616 174.138 175.510 0.407 0.000 1.067 113 N CA -0.423 52.868 53.050 0.401 0.000 0.888 113 N CB 1.659 40.274 38.487 0.215 0.000 1.616 113 N HN 0.416 nan 8.380 nan 0.000 0.482 114 D N 1.293 121.924 120.400 0.384 0.000 2.308 114 D HA 0.274 4.914 4.640 -0.000 0.000 0.251 114 D C 0.189 176.635 176.300 0.242 0.000 1.127 114 D CA 0.029 54.253 54.000 0.374 0.000 0.876 114 D CB 1.210 42.269 40.800 0.431 0.000 1.176 114 D HN 0.433 nan 8.370 nan 0.000 0.446 115 T N -1.474 113.239 114.554 0.265 0.000 2.883 115 T HA 0.555 4.905 4.350 -0.000 0.000 0.296 115 T C -3.059 171.708 174.700 0.112 0.000 1.117 115 T CA -2.394 59.801 62.100 0.159 0.000 1.006 115 T CB 1.619 70.575 68.868 0.146 0.000 1.191 115 T HN -0.016 nan 8.240 nan 0.000 0.508 116 P HA 0.156 nan 4.420 nan 0.000 0.261 116 P C 0.734 178.048 177.300 0.024 0.000 1.183 116 P CA -0.247 62.755 63.100 -0.164 0.000 0.761 116 P CB -0.048 31.443 31.700 -0.349 0.000 0.785 117 c N 1.723 120.315 118.600 -0.014 0.000 2.422 117 c HA -0.104 4.466 4.570 -0.000 0.000 0.286 117 c C 2.267 176.417 174.090 0.100 0.000 1.412 117 c CA 1.586 57.863 56.329 -0.087 0.000 1.786 117 c CB -1.870 40.467 42.510 -0.288 0.000 1.835 117 c HN 0.615 nan 8.230 nan 0.000 0.533 118 T N -2.843 111.804 114.554 0.154 0.000 3.113 118 T HA -0.022 4.328 4.350 -0.000 0.000 0.256 118 T C 0.428 175.423 174.700 0.492 0.000 1.131 118 T CA 0.461 62.703 62.100 0.237 0.000 1.074 118 T CB -0.465 68.502 68.868 0.164 0.000 0.944 118 T HN 0.526 nan 8.240 nan 0.000 0.516 119 H N 1.389 120.710 119.070 0.417 0.000 2.815 119 H HA 0.337 4.893 4.556 -0.000 0.000 0.350 119 H C 0.254 175.774 175.328 0.319 0.000 1.080 119 H CA -1.335 54.892 56.048 0.297 0.000 1.433 119 H CB 0.170 30.094 29.762 0.270 0.000 1.432 119 H HN 0.107 nan 8.280 nan 0.000 0.592 120 L N 5.000 126.267 121.223 0.074 0.000 2.290 120 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 120 L C 0.403 177.062 176.870 -0.353 0.000 1.078 120 L CA 0.252 55.111 54.840 0.032 0.000 0.815 120 L CB -0.057 41.990 42.059 -0.019 0.000 1.162 120 L HN 0.621 nan 8.230 nan 0.000 0.435 121 H N 0.605 119.747 119.070 0.120 0.000 3.008 121 H HA 0.396 4.952 4.556 -0.000 0.000 0.354 121 H C -0.382 174.930 175.328 -0.025 0.000 1.252 121 H CA -0.585 55.383 56.048 -0.133 0.000 1.117 121 H CB 1.969 31.343 29.762 -0.646 0.000 1.857 121 H HN 0.450 nan 8.280 nan 0.000 0.547 122 S N 0.480 116.229 115.700 0.082 0.000 2.626 122 S HA 0.442 4.912 4.470 -0.000 0.000 0.257 122 S C 0.271 174.872 174.600 0.002 0.000 1.288 122 S CA -0.294 57.869 58.200 -0.063 0.000 0.980 122 S CB 0.697 63.825 63.200 -0.119 0.000 0.975 122 S HN 0.698 nan 8.310 nan 0.000 0.577 123 S N -0.570 115.048 115.700 -0.136 0.000 2.625 123 S HA 0.659 5.129 4.470 -0.000 0.000 0.271 123 S C -1.578 173.016 174.600 -0.011 0.000 1.161 123 S CA -0.943 57.275 58.200 0.030 0.000 0.820 123 S CB 0.743 63.997 63.200 0.090 0.000 1.137 123 S HN 0.389 nan 8.310 nan 0.000 0.470 124 I N 1.138 121.763 120.570 0.091 0.000 2.389 124 I HA 0.462 4.632 4.170 -0.000 0.000 0.288 124 I C -0.369 175.798 176.117 0.083 0.000 0.999 124 I CA -0.678 60.695 61.300 0.121 0.000 1.129 124 I CB 0.589 38.701 38.000 0.187 0.000 1.288 124 I HN 0.769 nan 8.210 nan 0.000 0.444 125 c N 4.796 123.412 118.600 0.027 0.000 2.397 125 c HA 0.959 5.528 4.570 -0.000 0.000 0.343 125 c C 0.520 174.685 174.090 0.125 0.000 1.188 125 c CA -0.246 56.108 56.329 0.042 0.000 1.992 125 c CB 1.392 43.897 42.510 -0.008 0.000 2.358 125 c HN 0.938 nan 8.230 nan 0.000 0.518 126 A N 2.374 125.269 122.820 0.126 0.000 2.572 126 A HA 0.966 5.286 4.320 -0.000 0.000 0.295 126 A C -1.319 176.256 177.584 -0.015 0.000 1.072 126 A CA -0.647 51.355 52.037 -0.060 0.000 0.691 126 A CB 1.393 20.134 19.000 -0.432 0.000 1.291 126 A HN 0.967 nan 8.150 nan 0.000 0.404 127 K N 0.639 120.964 120.400 -0.124 0.000 2.587 127 K HA 0.628 4.947 4.320 -0.000 0.000 0.276 127 K C -3.298 173.193 176.600 -0.182 0.000 0.956 127 K CA -1.696 54.505 56.287 -0.143 0.000 0.857 127 K CB 2.135 34.521 32.500 -0.191 0.000 1.431 127 K HN 0.392 nan 8.250 nan 0.000 0.420 128 P HA -0.033 nan 4.420 nan 0.000 0.269 128 P C -0.521 176.700 177.300 -0.131 0.000 1.215 128 P CA -0.524 62.503 63.100 -0.121 0.000 0.780 128 P CB 0.514 32.161 31.700 -0.088 0.000 0.898 129 L N 3.064 124.225 121.223 -0.103 0.000 2.360 129 L HA 0.187 4.527 4.340 -0.000 0.000 0.276 129 L C 0.512 177.330 176.870 -0.087 0.000 1.121 129 L CA 0.398 55.182 54.840 -0.092 0.000 0.845 129 L CB -0.141 41.881 42.059 -0.061 0.000 1.143 129 L HN 0.206 nan 8.230 nan 0.000 0.452 130 K N 0.000 120.343 120.400 -0.095 0.000 2.780 130 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 130 K CA 0.000 56.239 56.287 -0.081 0.000 0.838 130 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 130 K HN 0.000 nan 8.250 nan 0.000 0.543