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 1uzy_1_A DATA FIRST_RESID 2 DATA SEQUENCE ETISFSFSEF EPGNNDLTLQ GAAIITQSGV LQLTKINQNG MPAWDSTGRT DATA SEQUENCE LYTKPVHIWD MTTGTVASFE TRFSFSIEQP YTRPLPADGL VFFMGPTKSK DATA SEQUENCE PAQGYGYLGV FNNSKQDNSY QTLAVEFDTF SNPWDPPQVP HIGIDVNSIR DATA SEQUENCE SIKTQPFQLD NGQVANVVIK YDASSKILLA VLVYPSSGAI YTIAEIVDVK DATA SEQUENCE QVLPEWVDVG LSGATGAQRD AAETHDVYSW SFHASLPET 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.596 176.600 -0.006 0.000 1.382 2 E CA 0.000 56.410 56.400 0.017 0.000 0.976 2 E CB 0.000 29.713 29.700 0.022 0.000 0.812 3 T N 3.972 118.535 114.554 0.014 0.000 2.932 3 T HA 0.762 5.112 4.350 -0.000 0.000 0.289 3 T C -0.734 173.979 174.700 0.021 0.000 1.039 3 T CA -0.540 61.547 62.100 -0.022 0.000 1.024 3 T CB 1.121 70.005 68.868 0.028 0.000 1.090 3 T HN 0.486 nan 8.240 nan 0.000 0.496 4 I N 1.744 122.299 120.570 -0.025 0.000 2.787 4 I HA 0.614 4.783 4.170 -0.000 0.000 0.294 4 I C -1.456 174.699 176.117 0.064 0.000 1.365 4 I CA -0.173 61.181 61.300 0.089 0.000 1.029 4 I CB 1.750 39.856 38.000 0.178 0.000 1.313 4 I HN 0.868 nan 8.210 nan 0.000 0.431 5 S N 5.237 121.015 115.700 0.130 0.000 2.595 5 S HA 0.799 5.268 4.470 -0.000 0.000 0.270 5 S C -1.265 173.340 174.600 0.009 0.000 1.145 5 S CA -0.746 57.474 58.200 0.035 0.000 0.825 5 S CB 1.805 65.100 63.200 0.158 0.000 1.107 5 S HN 1.007 nan 8.310 nan 0.000 0.461 6 F N -1.627 118.196 119.950 -0.212 0.000 2.686 6 F HA 0.908 5.435 4.527 -0.000 0.000 0.311 6 F C -0.831 174.718 175.800 -0.418 0.000 1.128 6 F CA -0.664 57.098 58.000 -0.396 0.000 0.946 6 F CB 1.405 39.990 39.000 -0.692 0.000 1.336 6 F HN 0.889 nan 8.300 nan 0.000 0.457 7 S N 1.412 116.970 115.700 -0.237 0.000 2.649 7 S HA 0.715 5.185 4.470 -0.000 0.000 0.274 7 S C -2.159 172.252 174.600 -0.316 0.000 1.176 7 S CA -0.386 57.693 58.200 -0.201 0.000 0.988 7 S CB 0.411 63.528 63.200 -0.139 0.000 1.071 7 S HN 0.567 nan 8.310 nan 0.000 0.478 8 F N 3.716 123.735 119.950 0.115 0.000 2.359 8 F HA 0.305 4.832 4.527 -0.000 0.000 0.369 8 F C 1.595 177.309 175.800 -0.143 0.000 1.084 8 F CA -0.735 57.237 58.000 -0.047 0.000 1.096 8 F CB 1.614 40.528 39.000 -0.144 0.000 1.335 8 F HN 0.676 nan 8.300 nan 0.000 0.457 9 S N 0.697 116.424 115.700 0.045 0.000 2.481 9 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 9 S C 0.277 174.863 174.600 -0.023 0.000 0.996 9 S CA 0.702 58.915 58.200 0.023 0.000 0.942 9 S CB -0.545 62.670 63.200 0.025 0.000 0.768 9 S HN 0.761 nan 8.310 nan 0.000 0.520 10 E N -1.238 118.892 120.200 -0.116 0.000 2.422 10 E HA 0.565 4.915 4.350 -0.000 0.000 0.280 10 E C -1.791 174.619 176.600 -0.317 0.000 1.091 10 E CA -1.156 55.137 56.400 -0.178 0.000 0.849 10 E CB 0.206 29.924 29.700 0.029 0.000 1.353 10 E HN 0.102 nan 8.360 nan 0.000 0.449 11 F N 0.405 120.446 119.950 0.152 0.000 2.492 11 F HA 0.484 5.011 4.527 -0.000 0.000 0.327 11 F C -0.196 175.644 175.800 0.066 0.000 1.079 11 F CA -0.606 57.435 58.000 0.069 0.000 0.967 11 F CB 2.058 41.049 39.000 -0.015 0.000 1.169 11 F HN 0.573 nan 8.300 nan 0.000 0.472 12 E N 1.023 121.365 120.200 0.236 0.000 2.292 12 E HA 0.527 4.877 4.350 -0.000 0.000 0.272 12 E C -3.107 173.558 176.600 0.108 0.000 0.881 12 E CA -2.739 53.752 56.400 0.151 0.000 0.754 12 E CB 1.934 31.710 29.700 0.127 0.000 1.201 12 E HN 0.150 nan 8.360 nan 0.000 0.425 13 P HA 0.050 nan 4.420 nan 0.000 0.257 13 P C 0.582 177.906 177.300 0.040 0.000 1.189 13 P CA 1.528 64.654 63.100 0.043 0.000 0.780 13 P CB 0.529 32.251 31.700 0.036 0.000 0.772 14 G N 3.225 112.041 108.800 0.028 0.000 2.352 14 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.204 14 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.204 14 G C 0.490 175.412 174.900 0.036 0.000 1.004 14 G CA -0.499 44.617 45.100 0.026 0.000 0.648 14 G HN 0.640 nan 8.290 nan 0.000 0.491 15 N N 2.105 120.841 118.700 0.061 0.000 2.202 15 N HA -0.060 4.680 4.740 -0.000 0.000 0.283 15 N C 1.329 176.872 175.510 0.056 0.000 1.391 15 N CA 0.892 53.998 53.050 0.094 0.000 0.910 15 N CB -0.118 38.453 38.487 0.140 0.000 1.267 15 N HN 0.514 nan 8.380 nan 0.000 0.493 16 N N 2.780 121.508 118.700 0.047 0.000 2.430 16 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 16 N C 0.093 175.592 175.510 -0.019 0.000 1.032 16 N CA 0.837 53.891 53.050 0.007 0.000 0.893 16 N CB 0.142 38.632 38.487 0.004 0.000 0.957 16 N HN 0.620 nan 8.380 nan 0.000 0.442 17 D N 0.540 120.961 120.400 0.034 0.000 2.349 17 D HA 0.122 4.762 4.640 -0.000 0.000 0.224 17 D C 0.224 176.493 176.300 -0.051 0.000 1.029 17 D CA 0.326 54.312 54.000 -0.022 0.000 0.879 17 D CB 0.610 41.524 40.800 0.190 0.000 0.906 17 D HN 0.232 nan 8.370 nan 0.000 0.528 18 L N 0.308 121.509 121.223 -0.036 0.000 2.410 18 L HA 0.280 4.620 4.340 -0.000 0.000 0.270 18 L C -0.244 176.583 176.870 -0.072 0.000 0.983 18 L CA -0.440 54.364 54.840 -0.062 0.000 0.822 18 L CB 2.495 44.476 42.059 -0.129 0.000 1.285 18 L HN -0.350 nan 8.230 nan 0.000 0.409 19 T N 4.332 118.847 114.554 -0.065 0.000 2.749 19 T HA 0.532 4.882 4.350 -0.000 0.000 0.287 19 T C -0.091 174.570 174.700 -0.066 0.000 0.970 19 T CA -0.368 61.694 62.100 -0.064 0.000 0.980 19 T CB 0.779 69.611 68.868 -0.059 0.000 0.924 19 T HN 0.262 nan 8.240 nan 0.000 0.456 20 L N 4.060 125.239 121.223 -0.073 0.000 2.275 20 L HA 0.488 4.828 4.340 -0.000 0.000 0.288 20 L C 0.360 177.187 176.870 -0.070 0.000 1.046 20 L CA -0.706 54.082 54.840 -0.085 0.000 0.805 20 L CB 0.990 42.993 42.059 -0.093 0.000 1.193 20 L HN 0.512 nan 8.230 nan 0.000 0.426 21 Q N 1.547 121.304 119.800 -0.072 0.000 2.387 21 Q HA 0.661 5.001 4.340 -0.000 0.000 0.273 21 Q C 0.443 176.397 176.000 -0.078 0.000 1.089 21 Q CA -0.350 55.413 55.803 -0.066 0.000 0.824 21 Q CB 2.547 31.253 28.738 -0.055 0.000 1.367 21 Q HN 0.800 nan 8.270 nan 0.000 0.443 22 G N 1.134 109.888 108.800 -0.076 0.000 2.574 22 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.286 22 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.286 22 G C 0.535 175.389 174.900 -0.077 0.000 1.212 22 G CA 0.177 45.227 45.100 -0.083 0.000 0.979 22 G HN 0.878 nan 8.290 nan 0.000 0.557 23 A N 0.433 123.206 122.820 -0.078 0.000 2.235 23 A HA 0.655 4.975 4.320 -0.000 0.000 0.208 23 A C 1.756 179.300 177.584 -0.066 0.000 1.172 23 A CA 1.711 53.709 52.037 -0.066 0.000 0.786 23 A CB -0.771 18.195 19.000 -0.058 0.000 0.804 23 A HN 2.454 nan 8.150 nan 0.000 0.479 24 A N 0.710 123.480 122.820 -0.083 0.000 2.546 24 A HA 0.456 4.776 4.320 -0.000 0.000 0.243 24 A C 0.246 177.773 177.584 -0.096 0.000 1.063 24 A CA 0.561 52.537 52.037 -0.101 0.000 0.757 24 A CB -0.593 18.330 19.000 -0.128 0.000 0.991 24 A HN 1.161 nan 8.150 nan 0.000 0.503 25 I N -0.786 119.724 120.570 -0.100 0.000 3.006 25 I HA 0.697 4.867 4.170 -0.000 0.000 0.306 25 I C -1.089 174.969 176.117 -0.099 0.000 1.250 25 I CA -1.141 60.109 61.300 -0.083 0.000 0.996 25 I CB 2.179 40.150 38.000 -0.049 0.000 1.261 25 I HN 0.426 nan 8.210 nan 0.000 0.442 26 I N 3.443 123.969 120.570 -0.073 0.000 2.355 26 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 26 I C 0.647 176.768 176.117 0.007 0.000 0.999 26 I CA -0.512 60.760 61.300 -0.047 0.000 1.163 26 I CB 2.059 40.045 38.000 -0.023 0.000 1.316 26 I HN 0.804 nan 8.210 nan 0.000 0.454 27 T N 1.544 116.115 114.554 0.027 0.000 2.766 27 T HA 0.103 4.453 4.350 -0.000 0.000 0.295 27 T C 0.822 175.560 174.700 0.064 0.000 1.024 27 T CA -0.316 61.810 62.100 0.043 0.000 1.018 27 T CB 1.152 70.051 68.868 0.052 0.000 1.002 27 T HN 0.506 nan 8.240 nan 0.000 0.532 28 Q N 0.434 120.268 119.800 0.057 0.000 2.226 28 Q HA -0.014 4.326 4.340 -0.000 0.000 0.204 28 Q C 2.463 178.509 176.000 0.077 0.000 0.975 28 Q CA 1.674 57.513 55.803 0.061 0.000 0.866 28 Q CB -0.343 28.424 28.738 0.048 0.000 0.915 28 Q HN 0.914 nan 8.270 nan 0.000 0.440 29 S N -1.798 113.954 115.700 0.087 0.000 2.607 29 S HA 0.187 4.657 4.470 -0.000 0.000 0.224 29 S C 1.336 176.020 174.600 0.139 0.000 0.969 29 S CA 0.323 58.586 58.200 0.105 0.000 0.927 29 S CB 0.111 63.377 63.200 0.110 0.000 0.772 29 S HN 0.454 nan 8.310 nan 0.000 0.533 30 G N 0.078 108.967 108.800 0.149 0.000 2.132 30 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.228 30 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.228 30 G C -0.117 174.959 174.900 0.293 0.000 1.000 30 G CA -0.045 45.178 45.100 0.205 0.000 0.693 30 G HN 0.674 nan 8.290 nan 0.000 0.515 31 V N 0.819 120.862 119.914 0.215 0.000 2.472 31 V HA 0.657 4.777 4.120 -0.000 0.000 0.290 31 V C 0.459 176.569 176.094 0.026 0.000 1.037 31 V CA -0.853 61.542 62.300 0.157 0.000 0.908 31 V CB 1.764 33.631 31.823 0.074 0.000 0.985 31 V HN 0.454 nan 8.190 nan 0.000 0.454 32 L N 5.286 126.445 121.223 -0.107 0.000 2.282 32 L HA 0.402 4.741 4.340 -0.000 0.000 0.287 32 L C 0.188 176.916 176.870 -0.237 0.000 1.075 32 L CA 0.402 55.031 54.840 -0.352 0.000 0.839 32 L CB 0.611 42.144 42.059 -0.877 0.000 1.219 32 L HN 0.694 nan 8.230 nan 0.000 0.434 33 Q N 5.091 124.800 119.800 -0.151 0.000 2.389 33 Q HA 0.205 4.545 4.340 -0.000 0.000 0.244 33 Q C 0.938 176.885 176.000 -0.088 0.000 1.056 33 Q CA -0.166 55.583 55.803 -0.090 0.000 0.908 33 Q CB 1.181 29.894 28.738 -0.043 0.000 1.273 33 Q HN 0.806 nan 8.270 nan 0.000 0.471 34 L N 1.031 122.206 121.223 -0.080 0.000 2.046 34 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 34 L C 1.239 178.085 176.870 -0.040 0.000 1.077 34 L CA 1.118 55.906 54.840 -0.086 0.000 0.747 34 L CB -0.323 41.680 42.059 -0.092 0.000 0.896 34 L HN 0.579 nan 8.230 nan 0.000 0.432 35 T N -2.887 111.692 114.554 0.041 0.000 2.885 35 T HA 0.276 4.626 4.350 -0.000 0.000 0.285 35 T C -0.314 174.418 174.700 0.054 0.000 1.019 35 T CA -0.951 61.188 62.100 0.065 0.000 1.010 35 T CB 2.269 71.252 68.868 0.191 0.000 1.022 35 T HN -0.027 nan 8.240 nan 0.000 0.466 36 K N 2.042 122.459 120.400 0.028 0.000 2.530 36 K HA 0.076 4.396 4.320 -0.000 0.000 0.280 36 K C -0.556 176.071 176.600 0.046 0.000 1.004 36 K CA -0.120 56.179 56.287 0.020 0.000 1.071 36 K CB 0.115 32.612 32.500 -0.004 0.000 0.876 36 K HN 0.489 nan 8.250 nan 0.000 0.487 37 I N 4.459 125.050 120.570 0.036 0.000 2.362 37 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 37 I C 0.284 176.427 176.117 0.044 0.000 0.994 37 I CA -0.661 60.667 61.300 0.047 0.000 1.158 37 I CB 0.996 39.019 38.000 0.037 0.000 1.315 37 I HN 0.742 nan 8.210 nan 0.000 0.451 38 N N 4.350 123.088 118.700 0.062 0.000 2.326 38 N HA 0.013 4.753 4.740 -0.000 0.000 0.239 38 N C 1.189 176.726 175.510 0.046 0.000 1.301 38 N CA -0.421 52.663 53.050 0.057 0.000 0.909 38 N CB 0.911 39.449 38.487 0.085 0.000 1.156 38 N HN 0.508 nan 8.380 nan 0.000 0.462 39 Q N 0.839 120.663 119.800 0.040 0.000 2.152 39 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 39 Q C 0.862 176.884 176.000 0.036 0.000 0.985 39 Q CA 1.283 57.106 55.803 0.033 0.000 0.863 39 Q CB -0.277 28.479 28.738 0.029 0.000 0.904 39 Q HN 0.641 nan 8.270 nan 0.000 0.422 40 N N -0.954 117.772 118.700 0.045 0.000 2.434 40 N HA -0.017 4.723 4.740 -0.000 0.000 0.196 40 N C 0.988 176.521 175.510 0.038 0.000 1.183 40 N CA 1.077 54.152 53.050 0.043 0.000 0.849 40 N CB 0.222 38.740 38.487 0.052 0.000 0.992 40 N HN 0.273 nan 8.380 nan 0.000 0.460 41 G N -0.351 108.473 108.800 0.039 0.000 2.205 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.261 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.261 41 G C 0.021 174.936 174.900 0.025 0.000 0.980 41 G CA 0.409 45.527 45.100 0.030 0.000 0.632 41 G HN 0.279 nan 8.290 nan 0.000 0.533 42 M N 1.983 121.609 119.600 0.044 0.000 2.249 42 M HA 0.351 4.830 4.480 -0.000 0.000 0.351 42 M C -2.048 174.319 176.300 0.113 0.000 1.180 42 M CA -2.775 52.552 55.300 0.045 0.000 1.127 42 M CB 0.438 33.106 32.600 0.113 0.000 1.546 42 M HN 0.042 nan 8.290 nan 0.000 0.461 43 P HA 0.227 nan 4.420 nan 0.000 0.271 43 P C -1.068 176.401 177.300 0.281 0.000 1.216 43 P CA -0.274 62.927 63.100 0.169 0.000 0.771 43 P CB 0.463 32.244 31.700 0.135 0.000 0.864 44 A N 5.419 128.359 122.820 0.200 0.000 2.331 44 A HA 0.513 4.833 4.320 -0.000 0.000 0.283 44 A C 0.360 178.071 177.584 0.212 0.000 1.142 44 A CA -0.824 51.326 52.037 0.189 0.000 0.812 44 A CB 0.165 19.198 19.000 0.055 0.000 1.074 44 A HN 0.657 nan 8.150 nan 0.000 0.497 45 W N 0.904 122.236 121.300 0.054 0.000 2.089 45 W HA 0.450 5.110 4.660 -0.000 0.000 0.362 45 W C -0.393 176.165 176.519 0.065 0.000 1.362 45 W CA -0.163 57.206 57.345 0.040 0.000 1.460 45 W CB -0.287 29.150 29.460 -0.038 0.000 1.204 45 W HN 0.750 nan 8.180 nan 0.000 0.657 46 D N 0.463 120.929 120.400 0.110 0.000 2.699 46 D HA -0.212 4.428 4.640 -0.000 0.000 0.239 46 D C -0.894 175.346 176.300 -0.100 0.000 1.136 46 D CA 1.402 55.374 54.000 -0.047 0.000 0.668 46 D CB -1.097 39.311 40.800 -0.653 0.000 1.060 46 D HN 0.493 nan 8.370 nan 0.000 0.429 47 S N -0.600 115.103 115.700 0.004 0.000 2.536 47 S HA 0.802 5.272 4.470 -0.000 0.000 0.287 47 S C -0.741 173.837 174.600 -0.037 0.000 1.101 47 S CA -0.158 58.020 58.200 -0.036 0.000 0.950 47 S CB 1.842 65.038 63.200 -0.007 0.000 1.056 47 S HN 0.110 nan 8.310 nan 0.000 0.481 48 T N 2.633 117.138 114.554 -0.082 0.000 2.991 48 T HA 0.726 5.076 4.350 -0.000 0.000 0.303 48 T C -0.342 174.292 174.700 -0.110 0.000 1.015 48 T CA -0.684 61.349 62.100 -0.111 0.000 1.007 48 T CB 1.482 70.262 68.868 -0.147 0.000 1.034 48 T HN 0.901 nan 8.240 nan 0.000 0.446 49 G N 2.162 110.890 108.800 -0.120 0.000 2.696 49 G HA2 0.796 4.756 3.960 -0.000 0.000 0.295 49 G HA3 0.796 4.756 3.960 -0.000 0.000 0.295 49 G C -1.487 173.335 174.900 -0.129 0.000 1.398 49 G CA -0.956 44.076 45.100 -0.113 0.000 0.920 49 G HN 0.667 nan 8.290 nan 0.000 0.492 50 R N -0.576 119.857 120.500 -0.111 0.000 2.795 50 R HA 0.825 5.165 4.340 -0.000 0.000 0.268 50 R C -1.472 174.776 176.300 -0.087 0.000 1.041 50 R CA -0.966 55.083 56.100 -0.085 0.000 0.927 50 R CB 2.159 32.444 30.300 -0.026 0.000 1.235 50 R HN 0.553 nan 8.270 nan 0.000 0.463 51 T N 0.891 115.398 114.554 -0.078 0.000 2.952 51 T HA 0.586 4.936 4.350 -0.000 0.000 0.305 51 T C -1.583 173.110 174.700 -0.012 0.000 1.064 51 T CA -0.596 61.452 62.100 -0.086 0.000 1.008 51 T CB 0.983 69.741 68.868 -0.184 0.000 1.078 51 T HN 0.365 nan 8.240 nan 0.000 0.459 52 L N 3.945 125.185 121.223 0.028 0.000 2.362 52 L HA 0.546 4.886 4.340 -0.000 0.000 0.271 52 L C -0.879 176.054 176.870 0.105 0.000 1.002 52 L CA -1.322 53.551 54.840 0.055 0.000 0.818 52 L CB 1.854 43.909 42.059 -0.007 0.000 1.298 52 L HN 0.663 nan 8.230 nan 0.000 0.420 53 Y N 1.156 121.448 120.300 -0.014 0.000 2.442 53 Y HA -0.023 4.527 4.550 -0.000 0.000 0.330 53 Y C 1.602 177.436 175.900 -0.109 0.000 1.129 53 Y CA 0.063 58.058 58.100 -0.174 0.000 1.365 53 Y CB 1.288 39.518 38.460 -0.384 0.000 1.233 53 Y HN 0.797 nan 8.280 nan 0.000 0.529 54 T N 1.447 115.660 114.554 -0.569 0.000 2.833 54 T HA -0.079 4.270 4.350 -0.000 0.000 0.269 54 T C 0.396 174.867 174.700 -0.382 0.000 1.054 54 T CA 0.971 62.825 62.100 -0.409 0.000 1.135 54 T CB -0.220 68.438 68.868 -0.350 0.000 0.869 54 T HN 0.522 nan 8.240 nan 0.000 0.466 55 K N 3.193 123.224 120.400 -0.616 0.000 2.205 55 K HA 0.366 4.686 4.320 -0.000 0.000 0.279 55 K C -2.537 174.106 176.600 0.071 0.000 1.027 55 K CA -2.225 53.946 56.287 -0.193 0.000 0.932 55 K CB 0.909 33.364 32.500 -0.075 0.000 1.032 55 K HN 0.259 nan 8.250 nan 0.000 0.466 56 P HA 0.104 nan 4.420 nan 0.000 0.276 56 P C -0.693 176.824 177.300 0.362 0.000 1.244 56 P CA -0.433 62.812 63.100 0.243 0.000 0.801 56 P CB 0.930 32.787 31.700 0.261 0.000 1.006 57 V N 1.918 121.987 119.914 0.259 0.000 2.495 57 V HA 0.213 4.333 4.120 -0.000 0.000 0.298 57 V C 0.291 176.310 176.094 -0.124 0.000 1.031 57 V CA -0.631 61.741 62.300 0.121 0.000 0.871 57 V CB 0.975 32.841 31.823 0.073 0.000 0.988 57 V HN 0.615 nan 8.190 nan 0.000 0.432 58 H N 4.807 123.501 119.070 -0.627 0.000 2.911 58 H HA 0.294 4.850 4.556 -0.000 0.000 0.273 58 H C 0.436 175.505 175.328 -0.431 0.000 1.157 58 H CA -0.724 54.655 56.048 -1.114 0.000 1.402 58 H CB 0.815 29.738 29.762 -1.398 0.000 1.463 58 H HN 0.535 nan 8.280 nan 0.000 0.475 59 I N 5.502 126.017 120.570 -0.092 0.000 2.585 59 I HA -0.058 4.112 4.170 -0.000 0.000 0.254 59 I C 0.514 176.762 176.117 0.218 0.000 1.129 59 I CA 0.909 62.284 61.300 0.125 0.000 1.455 59 I CB -0.308 37.851 38.000 0.265 0.000 1.111 59 I HN 0.613 nan 8.210 nan 0.000 0.433 60 W N 0.675 121.885 121.300 -0.149 0.000 3.005 60 W HA 0.511 5.170 4.660 -0.000 0.000 0.343 60 W C -2.068 174.367 176.519 -0.139 0.000 1.243 60 W CA -1.398 55.865 57.345 -0.136 0.000 1.186 60 W CB 0.978 30.433 29.460 -0.009 0.000 1.453 60 W HN -0.107 nan 8.180 nan 0.000 0.575 61 D N 0.791 121.147 120.400 -0.073 0.000 2.757 61 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 61 D C 0.836 177.117 176.300 -0.033 0.000 1.168 61 D CA -0.476 53.424 54.000 -0.167 0.000 0.870 61 D CB 1.946 42.688 40.800 -0.098 0.000 1.411 61 D HN 0.266 nan 8.370 nan 0.000 0.525 62 M N 1.192 120.683 119.600 -0.183 0.000 2.086 62 M HA -0.116 4.364 4.480 -0.000 0.000 0.261 62 M C 1.676 178.023 176.300 0.077 0.000 1.067 62 M CA 1.445 56.760 55.300 0.024 0.000 1.116 62 M CB -0.318 32.258 32.600 -0.039 0.000 1.348 62 M HN 0.495 nan 8.290 nan 0.000 0.407 63 T N 0.383 114.960 114.554 0.037 0.000 2.580 63 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 63 T C 1.873 176.608 174.700 0.058 0.000 1.063 63 T CA 2.437 64.565 62.100 0.047 0.000 1.170 63 T CB -0.757 68.134 68.868 0.040 0.000 0.863 63 T HN 0.601 nan 8.240 nan 0.000 0.418 64 T N -1.108 113.479 114.554 0.054 0.000 2.942 64 T HA 0.272 4.622 4.350 -0.000 0.000 0.265 64 T C 1.917 176.663 174.700 0.077 0.000 1.062 64 T CA 1.214 63.346 62.100 0.053 0.000 1.139 64 T CB -0.542 68.346 68.868 0.034 0.000 0.883 64 T HN 0.694 nan 8.240 nan 0.000 0.468 65 G N 1.712 110.584 108.800 0.120 0.000 2.159 65 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.256 65 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.256 65 G C 0.274 175.267 174.900 0.155 0.000 0.977 65 G CA 0.521 45.723 45.100 0.170 0.000 0.652 65 G HN 1.189 nan 8.290 nan 0.000 0.531 66 T N -1.888 112.737 114.554 0.118 0.000 2.904 66 T HA 0.686 5.036 4.350 -0.000 0.000 0.290 66 T C 0.053 174.836 174.700 0.138 0.000 1.018 66 T CA -0.209 61.943 62.100 0.087 0.000 1.075 66 T CB 2.750 71.636 68.868 0.029 0.000 0.986 66 T HN 0.872 nan 8.240 nan 0.000 0.523 67 V N 1.164 121.149 119.914 0.118 0.000 2.735 67 V HA 0.735 4.854 4.120 -0.000 0.000 0.310 67 V C 0.397 176.572 176.094 0.135 0.000 1.061 67 V CA -1.274 61.129 62.300 0.171 0.000 0.913 67 V CB 1.633 33.557 31.823 0.169 0.000 1.005 67 V HN 1.335 nan 8.190 nan 0.000 0.428 68 A N 2.765 125.692 122.820 0.179 0.000 2.316 68 A HA 0.762 5.082 4.320 -0.000 0.000 0.284 68 A C 0.246 177.996 177.584 0.276 0.000 1.115 68 A CA -0.235 51.901 52.037 0.164 0.000 0.812 68 A CB 0.627 19.709 19.000 0.137 0.000 1.064 68 A HN 0.768 nan 8.150 nan 0.000 0.489 69 S N 0.288 116.074 115.700 0.143 0.000 2.565 69 S HA 0.815 5.285 4.470 -0.000 0.000 0.290 69 S C -0.656 174.009 174.600 0.110 0.000 1.150 69 S CA -0.239 57.989 58.200 0.046 0.000 1.058 69 S CB 0.663 63.810 63.200 -0.089 0.000 1.032 69 S HN 0.815 nan 8.310 nan 0.000 0.510 70 F N -0.573 119.417 119.950 0.066 0.000 2.711 70 F HA 0.834 5.361 4.527 -0.000 0.000 0.313 70 F C -0.884 174.853 175.800 -0.105 0.000 1.141 70 F CA -1.041 56.887 58.000 -0.119 0.000 0.941 70 F CB 1.317 40.241 39.000 -0.126 0.000 1.349 70 F HN 0.547 nan 8.300 nan 0.000 0.464 71 E N 0.149 120.347 120.200 -0.003 0.000 2.372 71 E HA 0.531 4.881 4.350 -0.000 0.000 0.279 71 E C -2.013 174.526 176.600 -0.101 0.000 0.946 71 E CA -0.647 55.748 56.400 -0.008 0.000 0.769 71 E CB 2.606 32.270 29.700 -0.059 0.000 1.230 71 E HN 0.947 nan 8.360 nan 0.000 0.442 72 T N 2.404 116.985 114.554 0.045 0.000 2.916 72 T HA 0.629 4.979 4.350 -0.000 0.000 0.305 72 T C -1.515 173.289 174.700 0.173 0.000 1.119 72 T CA -0.555 61.609 62.100 0.108 0.000 1.008 72 T CB 0.992 69.940 68.868 0.133 0.000 1.129 72 T HN 0.450 nan 8.240 nan 0.000 0.480 73 R N 2.345 123.022 120.500 0.295 0.000 2.673 73 R HA 0.777 5.116 4.340 -0.000 0.000 0.281 73 R C -1.502 175.140 176.300 0.571 0.000 0.991 73 R CA -0.819 55.437 56.100 0.261 0.000 0.896 73 R CB 1.900 32.262 30.300 0.104 0.000 1.201 73 R HN 0.642 nan 8.270 nan 0.000 0.457 74 F N -2.141 117.956 119.950 0.246 0.000 2.719 74 F HA 0.580 5.107 4.527 -0.000 0.000 0.309 74 F C -1.304 174.617 175.800 0.203 0.000 1.138 74 F CA -0.962 57.218 58.000 0.300 0.000 0.943 74 F CB 1.555 40.735 39.000 0.301 0.000 1.304 74 F HN 0.228 nan 8.300 nan 0.000 0.445 75 S N 1.928 117.858 115.700 0.383 0.000 2.472 75 S HA 0.865 5.335 4.470 -0.000 0.000 0.303 75 S C -1.224 173.663 174.600 0.479 0.000 1.099 75 S CA -0.586 57.749 58.200 0.225 0.000 1.077 75 S CB 1.422 64.749 63.200 0.212 0.000 1.031 75 S HN 0.798 nan 8.310 nan 0.000 0.487 76 F N -0.389 119.720 119.950 0.265 0.000 2.685 76 F HA 0.876 5.403 4.527 -0.000 0.000 0.315 76 F C -0.786 175.200 175.800 0.310 0.000 1.126 76 F CA -1.076 57.093 58.000 0.282 0.000 0.950 76 F CB 1.069 40.184 39.000 0.192 0.000 1.360 76 F HN 0.499 nan 8.300 nan 0.000 0.469 77 S N 1.440 117.500 115.700 0.600 0.000 2.548 77 S HA 0.828 5.298 4.470 -0.000 0.000 0.276 77 S C -1.451 173.419 174.600 0.450 0.000 1.129 77 S CA -0.635 57.839 58.200 0.457 0.000 0.931 77 S CB 1.481 64.942 63.200 0.436 0.000 1.068 77 S HN 0.812 nan 8.310 nan 0.000 0.480 78 I N 1.938 122.750 120.570 0.404 0.000 2.418 78 I HA 0.455 4.625 4.170 -0.000 0.000 0.287 78 I C -0.324 175.880 176.117 0.146 0.000 1.008 78 I CA -0.307 61.130 61.300 0.228 0.000 1.104 78 I CB 1.905 40.074 38.000 0.282 0.000 1.264 78 I HN 0.776 nan 8.210 nan 0.000 0.438 79 E N 6.306 126.538 120.200 0.053 0.000 2.176 79 E HA 0.366 4.716 4.350 -0.000 0.000 0.267 79 E C -1.172 175.418 176.600 -0.016 0.000 0.893 79 E CA -0.620 55.795 56.400 0.025 0.000 0.761 79 E CB 1.413 31.121 29.700 0.013 0.000 1.133 79 E HN 0.519 nan 8.360 nan 0.000 0.409 80 Q N 5.389 125.184 119.800 -0.009 0.000 2.560 80 Q HA 0.211 4.551 4.340 -0.000 0.000 0.238 80 Q C -1.764 174.202 176.000 -0.057 0.000 1.079 80 Q CA -1.636 54.163 55.803 -0.006 0.000 0.866 80 Q CB 1.487 30.247 28.738 0.037 0.000 1.153 80 Q HN 0.484 nan 8.270 nan 0.000 0.530 81 P HA -0.144 nan 4.420 nan 0.000 0.224 81 P C -0.337 176.808 177.300 -0.257 0.000 1.157 81 P CA 0.799 63.736 63.100 -0.273 0.000 0.799 81 P CB 0.303 31.748 31.700 -0.425 0.000 0.809 82 Y N 0.382 120.688 120.300 0.011 0.000 2.346 82 Y HA 0.109 4.659 4.550 -0.000 0.000 0.330 82 Y C 2.247 178.145 175.900 -0.003 0.000 1.178 82 Y CA 0.252 58.353 58.100 0.002 0.000 1.331 82 Y CB -0.176 38.282 38.460 -0.004 0.000 1.253 82 Y HN -0.234 nan 8.280 nan 0.000 0.529 83 T N 2.558 117.204 114.554 0.153 0.000 2.951 83 T HA -0.011 4.338 4.350 -0.000 0.000 0.268 83 T C 0.264 175.004 174.700 0.066 0.000 1.073 83 T CA 0.936 63.083 62.100 0.077 0.000 1.134 83 T CB -0.220 68.678 68.868 0.051 0.000 0.884 83 T HN 0.692 nan 8.240 nan 0.000 0.479 84 R N 0.162 120.707 120.500 0.075 0.000 2.690 84 R HA 0.460 4.800 4.340 -0.000 0.000 0.269 84 R C -3.350 172.927 176.300 -0.039 0.000 1.037 84 R CA -1.721 54.390 56.100 0.018 0.000 0.877 84 R CB 0.584 30.878 30.300 -0.011 0.000 1.255 84 R HN -0.137 nan 8.270 nan 0.000 0.467 85 P HA 0.182 nan 4.420 nan 0.000 0.318 85 P C -0.238 177.072 177.300 0.016 0.000 1.309 85 P CA -0.647 62.424 63.100 -0.048 0.000 0.736 85 P CB 0.567 32.207 31.700 -0.099 0.000 1.440 86 L N 0.925 122.183 121.223 0.057 0.000 2.456 86 L HA 0.183 4.523 4.340 -0.000 0.000 0.272 86 L C -1.520 175.442 176.870 0.153 0.000 1.189 86 L CA -1.614 53.298 54.840 0.120 0.000 0.846 86 L CB -0.375 41.793 42.059 0.182 0.000 1.111 86 L HN 0.330 nan 8.230 nan 0.000 0.475 87 P HA 0.363 nan 4.420 nan 0.000 0.274 87 P C -1.106 176.325 177.300 0.217 0.000 1.246 87 P CA -0.294 62.908 63.100 0.170 0.000 0.795 87 P CB 1.560 33.347 31.700 0.145 0.000 1.006 88 A N 0.522 123.449 122.820 0.177 0.000 2.586 88 A HA 0.403 4.723 4.320 -0.000 0.000 0.291 88 A C -0.261 177.461 177.584 0.229 0.000 1.062 88 A CA -0.444 51.695 52.037 0.170 0.000 0.666 88 A CB 0.580 19.523 19.000 -0.095 0.000 1.281 88 A HN 0.481 nan 8.150 nan 0.000 0.421 89 D N -0.529 120.012 120.400 0.234 0.000 2.473 89 D HA 0.417 5.057 4.640 -0.000 0.000 0.230 89 D C 0.749 177.163 176.300 0.190 0.000 1.097 89 D CA 1.515 55.621 54.000 0.177 0.000 0.861 89 D CB 1.501 42.369 40.800 0.113 0.000 1.114 89 D HN 1.424 nan 8.370 nan 0.000 0.500 90 G N 0.798 109.720 108.800 0.203 0.000 2.359 90 G HA2 0.252 4.212 3.960 -0.000 0.000 0.303 90 G HA3 0.252 4.212 3.960 -0.000 0.000 0.303 90 G C -1.840 172.977 174.900 -0.139 0.000 1.293 90 G CA -0.523 44.680 45.100 0.171 0.000 0.964 90 G HN 0.134 nan 8.290 nan 0.000 0.531 91 L N -2.497 118.731 121.223 0.008 0.000 2.303 91 L HA 1.035 5.375 4.340 -0.000 0.000 0.256 91 L C -0.257 176.666 176.870 0.089 0.000 1.034 91 L CA -1.453 53.339 54.840 -0.080 0.000 0.832 91 L CB 1.672 43.660 42.059 -0.118 0.000 1.403 91 L HN 1.801 nan 8.230 nan 0.000 0.419 92 V N 0.295 120.251 119.914 0.071 0.000 3.167 92 V HA 0.617 4.737 4.120 -0.000 0.000 0.293 92 V C -1.932 174.294 176.094 0.221 0.000 1.379 92 V CA -0.498 61.932 62.300 0.218 0.000 1.019 92 V CB 2.210 34.112 31.823 0.131 0.000 1.115 92 V HN 0.929 nan 8.190 nan 0.000 0.442 93 F N 7.582 127.658 119.950 0.210 0.000 2.436 93 F HA 0.900 5.427 4.527 -0.000 0.000 0.340 93 F C -0.982 174.986 175.800 0.280 0.000 1.113 93 F CA -1.074 57.001 58.000 0.125 0.000 1.022 93 F CB 1.368 40.502 39.000 0.223 0.000 1.128 93 F HN 0.551 nan 8.300 nan 0.000 0.466 94 F N 4.413 123.847 119.950 -0.860 0.000 2.599 94 F HA 0.827 5.354 4.527 -0.000 0.000 0.311 94 F C -1.791 173.557 175.800 -0.753 0.000 1.076 94 F CA -1.971 55.625 58.000 -0.674 0.000 0.937 94 F CB 1.645 40.407 39.000 -0.397 0.000 1.282 94 F HN 0.356 nan 8.300 nan 0.000 0.460 95 M N 2.351 121.689 119.600 -0.437 0.000 2.263 95 M HA 0.764 5.244 4.480 -0.000 0.000 0.295 95 M C -0.226 176.009 176.300 -0.107 0.000 1.028 95 M CA -0.361 54.721 55.300 -0.364 0.000 0.921 95 M CB 2.181 34.607 32.600 -0.290 0.000 1.601 95 M HN 1.137 nan 8.290 nan 0.000 0.440 96 G N 2.206 110.965 108.800 -0.068 0.000 2.570 96 G HA2 0.590 4.550 3.960 -0.000 0.000 0.310 96 G HA3 0.590 4.550 3.960 -0.000 0.000 0.310 96 G C -3.443 171.485 174.900 0.046 0.000 1.266 96 G CA -0.956 44.163 45.100 0.033 0.000 0.825 96 G HN 0.309 nan 8.290 nan 0.000 0.483 97 P HA 0.153 nan 4.420 nan 0.000 0.263 97 P C 0.747 178.075 177.300 0.047 0.000 1.175 97 P CA 0.388 63.529 63.100 0.068 0.000 0.761 97 P CB 0.329 32.066 31.700 0.062 0.000 0.794 98 T N 0.290 114.871 114.554 0.045 0.000 2.802 98 T HA 0.137 4.487 4.350 -0.000 0.000 0.305 98 T C 0.428 175.129 174.700 0.003 0.000 1.053 98 T CA -0.581 61.532 62.100 0.022 0.000 1.058 98 T CB 0.089 68.970 68.868 0.020 0.000 0.988 98 T HN 0.400 nan 8.240 nan 0.000 0.539 99 K N -0.865 119.528 120.400 -0.012 0.000 3.160 99 K HA -0.151 4.168 4.320 -0.000 0.000 0.280 99 K C 0.438 177.033 176.600 -0.010 0.000 1.154 99 K CA 1.060 57.335 56.287 -0.020 0.000 0.822 99 K CB -2.732 29.750 32.500 -0.030 0.000 1.239 99 K HN 1.106 nan 8.250 nan 0.000 0.489 100 S N 0.140 115.846 115.700 0.009 0.000 2.592 100 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 100 S C 0.314 174.916 174.600 0.004 0.000 1.326 100 S CA -0.615 57.594 58.200 0.015 0.000 1.024 100 S CB 1.985 65.218 63.200 0.055 0.000 0.921 100 S HN 0.094 nan 8.310 nan 0.000 0.527 101 K N 1.366 121.753 120.400 -0.022 0.000 2.238 101 K HA 0.588 4.907 4.320 -0.000 0.000 0.239 101 K C -2.731 173.826 176.600 -0.072 0.000 0.987 101 K CA -2.497 53.765 56.287 -0.041 0.000 0.857 101 K CB 0.495 32.967 32.500 -0.047 0.000 1.154 101 K HN 0.509 nan 8.250 nan 0.000 0.439 102 P HA 0.047 nan 4.420 nan 0.000 0.266 102 P C -0.620 176.595 177.300 -0.142 0.000 1.195 102 P CA 0.086 63.101 63.100 -0.141 0.000 0.768 102 P CB 0.715 32.337 31.700 -0.130 0.000 0.838 103 A N 3.592 126.301 122.820 -0.185 0.000 3.369 103 A HA 0.286 4.605 4.320 -0.000 0.000 0.186 103 A C 0.412 177.923 177.584 -0.122 0.000 1.849 103 A CA -0.123 51.826 52.037 -0.146 0.000 0.881 103 A CB -0.261 18.632 19.000 -0.177 0.000 1.850 103 A HN 0.520 nan 8.150 nan 0.000 0.656 104 Q N -0.281 119.470 119.800 -0.081 0.000 2.354 104 Q HA 0.411 4.751 4.340 -0.000 0.000 0.244 104 Q C 0.560 176.544 176.000 -0.027 0.000 0.969 104 Q CA 0.503 56.285 55.803 -0.035 0.000 0.885 104 Q CB 0.776 29.550 28.738 0.060 0.000 1.241 104 Q HN 0.794 nan 8.270 nan 0.000 0.461 105 G N -0.057 108.639 108.800 -0.174 0.000 2.714 105 G HA2 0.352 4.312 3.960 -0.000 0.000 0.197 105 G HA3 0.352 4.312 3.960 -0.000 0.000 0.197 105 G C -0.312 174.505 174.900 -0.140 0.000 1.449 105 G CA -0.150 44.801 45.100 -0.248 0.000 1.065 105 G HN 0.755 nan 8.290 nan 0.000 0.575 106 Y N -1.337 118.963 120.300 0.000 0.000 2.875 106 Y HA -0.368 4.182 4.550 -0.000 0.000 0.467 106 Y C 2.445 178.318 175.900 -0.045 0.000 1.183 106 Y CA 0.356 58.431 58.100 -0.042 0.000 2.568 106 Y CB -1.305 37.119 38.460 -0.059 0.000 1.216 106 Y HN 0.678 nan 8.280 nan 0.000 0.629 107 G N -1.213 107.658 108.800 0.118 0.000 2.498 107 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.219 107 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.219 107 G C 0.583 175.549 174.900 0.111 0.000 1.119 107 G CA 1.269 46.462 45.100 0.155 0.000 0.766 107 G HN 0.495 nan 8.290 nan 0.000 0.552 108 Y N -0.212 120.239 120.300 0.251 0.000 2.529 108 Y HA 0.321 4.871 4.550 -0.000 0.000 0.290 108 Y C 1.685 177.628 175.900 0.071 0.000 1.177 108 Y CA -0.996 57.180 58.100 0.126 0.000 1.305 108 Y CB -0.193 38.296 38.460 0.048 0.000 1.047 108 Y HN 0.024 nan 8.280 nan 0.000 0.522 109 L N -0.401 120.893 121.223 0.118 0.000 4.137 109 L HA -0.360 3.980 4.340 -0.000 0.000 0.421 109 L C 1.442 178.226 176.870 -0.143 0.000 1.162 109 L CA 0.831 55.663 54.840 -0.012 0.000 0.978 109 L CB -2.078 39.989 42.059 0.014 0.000 1.957 109 L HN 0.505 nan 8.230 nan 0.000 0.978 110 G N -2.072 106.647 108.800 -0.135 0.000 2.162 110 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 110 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 110 G C 0.493 175.144 174.900 -0.416 0.000 0.976 110 G CA 0.394 45.350 45.100 -0.241 0.000 0.655 110 G HN 0.330 nan 8.290 nan 0.000 0.533 111 V N -1.397 118.233 119.914 -0.473 0.000 3.151 111 V HA 0.468 4.588 4.120 -0.000 0.000 0.241 111 V C 0.993 176.536 176.094 -0.919 0.000 1.173 111 V CA 1.056 62.840 62.300 -0.859 0.000 1.154 111 V CB -0.054 31.105 31.823 -1.106 0.000 0.898 111 V HN 0.235 nan 8.190 nan 0.000 0.473 112 F N 0.235 119.998 119.950 -0.312 0.000 2.572 112 F HA 0.504 5.031 4.527 -0.000 0.000 0.342 112 F C 1.165 176.798 175.800 -0.277 0.000 1.064 112 F CA -0.771 56.978 58.000 -0.420 0.000 1.008 112 F CB 0.777 39.423 39.000 -0.589 0.000 1.303 112 F HN -0.212 nan 8.300 nan 0.000 0.492 113 N N 0.090 118.781 118.700 -0.015 0.000 2.250 113 N HA 0.115 4.855 4.740 -0.000 0.000 0.190 113 N C -0.835 174.314 175.510 -0.602 0.000 1.116 113 N CA 0.174 53.100 53.050 -0.206 0.000 0.881 113 N CB -0.042 38.424 38.487 -0.035 0.000 1.006 113 N HN 0.729 nan 8.380 nan 0.000 0.491 114 N N -1.527 116.676 118.700 -0.829 0.000 3.387 114 N HA 0.079 4.819 4.740 -0.000 0.000 0.294 114 N C -0.519 174.568 175.510 -0.706 0.000 1.519 114 N CA -0.550 51.946 53.050 -0.924 0.000 0.875 114 N CB 0.223 38.530 38.487 -0.300 0.000 1.657 114 N HN -0.186 nan 8.380 nan 0.000 0.527 115 S N -2.073 113.439 115.700 -0.313 0.000 2.583 115 S HA 0.316 4.785 4.470 -0.000 0.000 0.239 115 S C -0.197 174.278 174.600 -0.209 0.000 0.966 115 S CA -0.532 57.452 58.200 -0.361 0.000 0.973 115 S CB -0.646 62.344 63.200 -0.351 0.000 0.794 115 S HN 0.449 nan 8.310 nan 0.000 0.463 116 K N 1.503 121.833 120.400 -0.116 0.000 2.138 116 K HA 0.257 4.577 4.320 -0.000 0.000 0.251 116 K C 0.072 176.668 176.600 -0.008 0.000 1.015 116 K CA -0.405 55.857 56.287 -0.040 0.000 0.917 116 K CB 0.317 32.801 32.500 -0.026 0.000 1.021 116 K HN 0.223 nan 8.250 nan 0.000 0.485 117 Q N 2.237 122.034 119.800 -0.004 0.000 2.421 117 Q HA 0.113 4.453 4.340 -0.000 0.000 0.242 117 Q C -1.135 174.889 176.000 0.039 0.000 1.024 117 Q CA 0.061 55.873 55.803 0.016 0.000 0.891 117 Q CB 0.859 29.597 28.738 0.001 0.000 1.222 117 Q HN 0.423 nan 8.270 nan 0.000 0.483 118 D N 2.125 122.591 120.400 0.111 0.000 2.542 118 D HA 0.154 4.794 4.640 -0.000 0.000 0.252 118 D C 0.328 176.667 176.300 0.064 0.000 1.222 118 D CA -0.347 53.653 54.000 0.000 0.000 0.895 118 D CB 0.735 41.376 40.800 -0.265 0.000 1.207 118 D HN 0.363 nan 8.370 nan 0.000 0.558 119 N N 0.654 119.375 118.700 0.034 0.000 2.364 119 N HA -0.164 4.576 4.740 -0.000 0.000 0.183 119 N C 1.643 177.184 175.510 0.052 0.000 1.022 119 N CA 0.872 53.958 53.050 0.060 0.000 0.883 119 N CB 0.272 38.781 38.487 0.037 0.000 0.965 119 N HN 0.354 nan 8.380 nan 0.000 0.438 120 S N -0.314 115.369 115.700 -0.028 0.000 2.515 120 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 120 S C 1.459 176.052 174.600 -0.012 0.000 0.987 120 S CA 0.387 58.559 58.200 -0.047 0.000 0.936 120 S CB -0.399 62.729 63.200 -0.120 0.000 0.766 120 S HN 0.297 nan 8.310 nan 0.000 0.528 121 Y N 1.871 122.200 120.300 0.048 0.000 2.224 121 Y HA 0.019 4.569 4.550 -0.000 0.000 0.289 121 Y C 1.544 177.475 175.900 0.053 0.000 1.146 121 Y CA 0.955 59.090 58.100 0.058 0.000 1.182 121 Y CB -0.839 37.712 38.460 0.152 0.000 0.983 121 Y HN 0.368 nan 8.280 nan 0.000 0.524 122 Q N 0.304 120.241 119.800 0.228 0.000 2.434 122 Q HA -0.207 4.133 4.340 -0.000 0.000 0.299 122 Q C -0.584 175.505 176.000 0.150 0.000 1.286 122 Q CA 0.886 56.787 55.803 0.163 0.000 0.872 122 Q CB -2.181 26.641 28.738 0.140 0.000 1.193 122 Q HN 0.264 nan 8.270 nan 0.000 0.466 123 T N 0.485 115.142 114.554 0.171 0.000 2.876 123 T HA 0.713 5.063 4.350 -0.000 0.000 0.289 123 T C -0.531 174.247 174.700 0.131 0.000 1.014 123 T CA -0.657 61.507 62.100 0.106 0.000 0.986 123 T CB 1.959 70.817 68.868 -0.016 0.000 1.021 123 T HN 0.266 nan 8.240 nan 0.000 0.458 124 L N 2.367 123.647 121.223 0.095 0.000 2.365 124 L HA 0.876 5.216 4.340 -0.000 0.000 0.273 124 L C -1.021 175.927 176.870 0.131 0.000 1.000 124 L CA -0.606 54.308 54.840 0.124 0.000 0.819 124 L CB 1.308 43.430 42.059 0.104 0.000 1.284 124 L HN 0.876 nan 8.230 nan 0.000 0.418 125 A N 3.935 126.874 122.820 0.199 0.000 2.594 125 A HA 0.716 5.036 4.320 -0.000 0.000 0.295 125 A C -1.845 175.902 177.584 0.272 0.000 1.071 125 A CA -0.434 51.737 52.037 0.223 0.000 0.685 125 A CB 2.103 21.224 19.000 0.201 0.000 1.285 125 A HN 0.348 nan 8.150 nan 0.000 0.405 126 V N 2.510 122.634 119.914 0.351 0.000 2.376 126 V HA 0.400 4.519 4.120 -0.000 0.000 0.287 126 V C -0.067 176.119 176.094 0.155 0.000 1.015 126 V CA -0.337 62.117 62.300 0.256 0.000 0.834 126 V CB 1.097 33.151 31.823 0.384 0.000 1.001 126 V HN 1.004 nan 8.190 nan 0.000 0.428 127 E N 4.106 124.291 120.200 -0.025 0.000 2.248 127 E HA 0.632 4.982 4.350 -0.000 0.000 0.272 127 E C -1.468 174.878 176.600 -0.425 0.000 1.008 127 E CA -0.686 55.688 56.400 -0.043 0.000 0.856 127 E CB 1.592 31.339 29.700 0.078 0.000 1.120 127 E HN 0.424 nan 8.360 nan 0.000 0.397 128 F N 1.384 121.410 119.950 0.127 0.000 2.564 128 F HA 0.207 4.734 4.527 -0.000 0.000 0.361 128 F C -0.349 175.516 175.800 0.108 0.000 1.161 128 F CA -0.943 57.155 58.000 0.162 0.000 1.198 128 F CB 1.118 40.157 39.000 0.066 0.000 1.424 128 F HN 0.433 nan 8.300 nan 0.000 0.517 129 D N 1.376 121.791 120.400 0.025 0.000 2.295 129 D HA 0.138 4.778 4.640 -0.000 0.000 0.248 129 D C 1.084 177.283 176.300 -0.168 0.000 1.154 129 D CA 0.130 54.044 54.000 -0.144 0.000 0.857 129 D CB 1.506 42.027 40.800 -0.466 0.000 1.117 129 D HN 0.527 nan 8.370 nan 0.000 0.468 130 T N 0.833 115.404 114.554 0.028 0.000 3.040 130 T HA 0.179 4.529 4.350 -0.000 0.000 0.250 130 T C 0.443 175.205 174.700 0.103 0.000 1.058 130 T CA -0.359 61.773 62.100 0.054 0.000 0.988 130 T CB -0.038 68.920 68.868 0.150 0.000 0.993 130 T HN 0.244 nan 8.240 nan 0.000 0.519 131 F N 1.778 121.706 119.950 -0.035 0.000 2.529 131 F HA 0.642 5.169 4.527 -0.000 0.000 0.320 131 F C -0.331 175.429 175.800 -0.066 0.000 1.118 131 F CA -1.226 56.748 58.000 -0.045 0.000 0.915 131 F CB 2.277 41.253 39.000 -0.041 0.000 1.161 131 F HN -0.067 nan 8.300 nan 0.000 0.445 132 S N 5.050 120.275 115.700 -0.792 0.000 2.411 132 S HA 0.341 4.811 4.470 -0.000 0.000 0.304 132 S C -0.354 173.865 174.600 -0.635 0.000 1.098 132 S CA -0.430 57.451 58.200 -0.531 0.000 1.068 132 S CB -0.662 62.284 63.200 -0.424 0.000 1.032 132 S HN 0.773 nan 8.310 nan 0.000 0.511 133 N N 5.004 123.407 118.700 -0.495 0.000 2.413 133 N HA 0.342 5.082 4.740 -0.000 0.000 0.266 133 N C -1.789 173.273 175.510 -0.747 0.000 1.238 133 N CA -1.574 51.033 53.050 -0.738 0.000 0.972 133 N CB 0.242 37.703 38.487 -1.710 0.000 1.210 133 N HN 0.249 nan 8.380 nan 0.000 0.547 134 P HA -0.126 nan 4.420 nan 0.000 0.218 134 P C 0.217 177.438 177.300 -0.131 0.000 1.148 134 P CA 1.260 64.208 63.100 -0.254 0.000 0.822 134 P CB 0.005 31.666 31.700 -0.064 0.000 0.784 135 W N -1.840 119.475 121.300 0.026 0.000 3.290 135 W HA 0.310 4.970 4.660 -0.000 0.000 0.287 135 W C -0.308 176.207 176.519 -0.005 0.000 1.288 135 W CA -0.359 56.995 57.345 0.014 0.000 1.725 135 W CB -0.844 28.634 29.460 0.029 0.000 1.103 135 W HN -0.237 nan 8.180 nan 0.000 0.670 136 D N 2.261 122.532 120.400 -0.214 0.000 2.332 136 D HA 0.256 4.896 4.640 -0.000 0.000 0.252 136 D C -1.925 174.285 176.300 -0.151 0.000 1.050 136 D CA -1.599 52.329 54.000 -0.119 0.000 0.970 136 D CB 1.139 41.854 40.800 -0.141 0.000 1.141 136 D HN -0.188 nan 8.370 nan 0.000 0.485 137 P HA 0.158 nan 4.420 nan 0.000 0.274 137 P C -2.063 175.132 177.300 -0.174 0.000 1.246 137 P CA -1.036 61.945 63.100 -0.198 0.000 0.795 137 P CB 0.600 32.134 31.700 -0.276 0.000 1.006 138 P HA -0.065 nan 4.420 nan 0.000 0.225 138 P C 0.078 177.319 177.300 -0.098 0.000 1.156 138 P CA 1.154 64.180 63.100 -0.123 0.000 0.787 138 P CB 0.317 31.957 31.700 -0.099 0.000 0.802 139 Q N 0.878 120.637 119.800 -0.068 0.000 2.304 139 Q HA 0.373 4.712 4.340 -0.000 0.000 0.260 139 Q C -0.006 176.036 176.000 0.069 0.000 0.965 139 Q CA -0.112 55.676 55.803 -0.024 0.000 0.898 139 Q CB 0.992 29.724 28.738 -0.011 0.000 1.196 139 Q HN 0.032 nan 8.270 nan 0.000 0.402 140 V N -0.159 119.754 119.914 -0.002 0.000 2.888 140 V HA 0.779 4.899 4.120 -0.000 0.000 0.309 140 V C -2.508 173.484 176.094 -0.169 0.000 1.114 140 V CA -2.301 59.977 62.300 -0.037 0.000 0.940 140 V CB 1.701 33.482 31.823 -0.070 0.000 1.021 140 V HN 0.692 nan 8.190 nan 0.000 0.426 141 P HA 0.459 nan 4.420 nan 0.000 0.276 141 P C -1.206 175.886 177.300 -0.346 0.000 1.261 141 P CA 0.150 62.978 63.100 -0.454 0.000 0.800 141 P CB 0.631 31.870 31.700 -0.767 0.000 1.066 142 H N -1.276 117.796 119.070 0.003 0.000 2.996 142 H HA 0.499 5.055 4.556 -0.000 0.000 0.368 142 H C -0.875 174.650 175.328 0.327 0.000 1.185 142 H CA -0.989 55.189 56.048 0.216 0.000 1.160 142 H CB 0.721 30.533 29.762 0.084 0.000 1.820 142 H HN 0.187 nan 8.280 nan 0.000 0.547 143 I N 1.412 122.210 120.570 0.380 0.000 2.532 143 I HA 0.490 4.660 4.170 -0.000 0.000 0.292 143 I C 0.694 176.866 176.117 0.092 0.000 1.014 143 I CA -0.250 61.035 61.300 -0.025 0.000 1.340 143 I CB 1.640 39.553 38.000 -0.144 0.000 1.422 143 I HN 0.776 nan 8.210 nan 0.000 0.528 144 G N 5.636 114.425 108.800 -0.018 0.000 2.719 144 G HA2 0.655 4.615 3.960 -0.000 0.000 0.298 144 G HA3 0.655 4.615 3.960 -0.000 0.000 0.298 144 G C -1.154 173.777 174.900 0.053 0.000 1.411 144 G CA -0.501 44.654 45.100 0.090 0.000 0.991 144 G HN 0.453 nan 8.290 nan 0.000 0.509 145 I N 2.192 122.809 120.570 0.079 0.000 2.307 145 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 145 I C -0.929 175.247 176.117 0.098 0.000 1.021 145 I CA -0.689 60.672 61.300 0.102 0.000 1.224 145 I CB 1.527 39.588 38.000 0.103 0.000 1.376 145 I HN 0.245 nan 8.210 nan 0.000 0.470 146 D N 6.801 127.275 120.400 0.124 0.000 2.256 146 D HA 0.379 5.018 4.640 -0.000 0.000 0.240 146 D C -0.522 175.857 176.300 0.131 0.000 1.062 146 D CA -0.195 53.865 54.000 0.099 0.000 0.832 146 D CB 2.676 43.558 40.800 0.138 0.000 1.135 146 D HN 0.037 nan 8.370 nan 0.000 0.484 147 V N 3.784 123.743 119.914 0.076 0.000 2.357 147 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 147 V C 0.216 176.364 176.094 0.089 0.000 1.015 147 V CA -0.869 61.489 62.300 0.096 0.000 0.827 147 V CB 0.807 32.673 31.823 0.071 0.000 1.018 147 V HN 0.547 nan 8.190 nan 0.000 0.432 148 N N 2.035 120.843 118.700 0.180 0.000 2.714 148 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 148 N C -0.050 175.531 175.510 0.118 0.000 1.117 148 N CA 1.577 54.781 53.050 0.257 0.000 0.719 148 N CB -0.609 38.003 38.487 0.208 0.000 1.081 148 N HN 0.832 nan 8.380 nan 0.000 0.557 149 S N -1.172 114.364 115.700 -0.273 0.000 2.608 149 S HA 0.353 4.823 4.470 -0.000 0.000 0.285 149 S C 0.230 174.127 174.600 -1.171 0.000 1.108 149 S CA -0.661 57.121 58.200 -0.697 0.000 0.858 149 S CB 0.646 63.677 63.200 -0.281 0.000 1.077 149 S HN 0.036 nan 8.310 nan 0.000 0.450 150 I N 2.923 122.685 120.570 -1.347 0.000 3.111 150 I HA 0.272 4.442 4.170 -0.000 0.000 0.272 150 I C 0.927 176.783 176.117 -0.435 0.000 1.268 150 I CA 0.796 61.527 61.300 -0.948 0.000 1.467 150 I CB -0.178 37.353 38.000 -0.781 0.000 1.087 150 I HN 0.527 nan 8.210 nan 0.000 0.467 151 R N 1.156 121.430 120.500 -0.377 0.000 2.429 151 R HA 0.242 4.582 4.340 -0.000 0.000 0.302 151 R C 0.307 176.576 176.300 -0.053 0.000 1.268 151 R CA -0.179 55.861 56.100 -0.100 0.000 1.090 151 R CB -0.039 30.216 30.300 -0.075 0.000 1.102 151 R HN 0.200 nan 8.270 nan 0.000 0.522 152 S N 2.874 118.585 115.700 0.019 0.000 2.573 152 S HA -0.058 4.411 4.470 -0.000 0.000 0.297 152 S C 1.809 176.424 174.600 0.025 0.000 1.280 152 S CA -0.191 58.028 58.200 0.032 0.000 1.061 152 S CB 0.327 63.573 63.200 0.078 0.000 0.812 152 S HN 0.645 nan 8.310 nan 0.000 0.500 153 I N -1.337 119.250 120.570 0.029 0.000 3.251 153 I HA 0.330 4.500 4.170 -0.000 0.000 0.277 153 I C 0.456 176.593 176.117 0.034 0.000 1.268 153 I CA 0.519 61.837 61.300 0.029 0.000 1.449 153 I CB 0.011 38.032 38.000 0.036 0.000 1.083 153 I HN 0.320 nan 8.210 nan 0.000 0.464 154 K N 1.300 121.724 120.400 0.041 0.000 2.569 154 K HA 0.460 4.779 4.320 -0.000 0.000 0.259 154 K C -0.919 175.709 176.600 0.047 0.000 0.932 154 K CA -0.125 56.187 56.287 0.041 0.000 0.833 154 K CB 1.677 34.208 32.500 0.051 0.000 1.340 154 K HN 0.295 nan 8.250 nan 0.000 0.429 155 T N 0.147 114.721 114.554 0.033 0.000 2.896 155 T HA 0.685 5.035 4.350 -0.000 0.000 0.297 155 T C -1.336 173.405 174.700 0.068 0.000 1.108 155 T CA -0.781 61.346 62.100 0.046 0.000 1.004 155 T CB 1.841 70.666 68.868 -0.071 0.000 1.159 155 T HN 0.367 nan 8.240 nan 0.000 0.499 156 Q N 1.207 121.086 119.800 0.131 0.000 2.269 156 Q HA 0.536 4.876 4.340 -0.000 0.000 0.263 156 Q C -3.163 172.982 176.000 0.241 0.000 0.983 156 Q CA -1.721 54.178 55.803 0.160 0.000 0.777 156 Q CB 2.191 31.026 28.738 0.163 0.000 1.273 156 Q HN 0.435 nan 8.270 nan 0.000 0.440 157 P HA 0.343 nan 4.420 nan 0.000 0.272 157 P C -1.202 176.215 177.300 0.194 0.000 1.223 157 P CA -0.027 63.184 63.100 0.185 0.000 0.784 157 P CB 0.294 32.055 31.700 0.100 0.000 0.923 158 F N -1.183 118.682 119.950 -0.142 0.000 2.668 158 F HA 0.525 5.052 4.527 -0.000 0.000 0.309 158 F C -1.176 174.478 175.800 -0.244 0.000 1.117 158 F CA -1.387 56.276 58.000 -0.562 0.000 0.951 158 F CB 1.429 39.756 39.000 -1.122 0.000 1.323 158 F HN 0.174 nan 8.300 nan 0.000 0.451 159 Q N 2.763 122.502 119.800 -0.101 0.000 2.274 159 Q HA 0.497 4.837 4.340 -0.000 0.000 0.256 159 Q C -1.343 174.731 176.000 0.122 0.000 0.927 159 Q CA -1.020 54.785 55.803 0.004 0.000 0.939 159 Q CB 1.614 30.454 28.738 0.169 0.000 1.201 159 Q HN 0.889 nan 8.270 nan 0.000 0.426 160 L N 3.639 124.846 121.223 -0.026 0.000 2.397 160 L HA 0.170 4.510 4.340 -0.000 0.000 0.271 160 L C -0.508 176.345 176.870 -0.029 0.000 1.148 160 L CA 0.563 55.485 54.840 0.136 0.000 0.825 160 L CB 1.016 43.112 42.059 0.061 0.000 1.117 160 L HN 0.610 nan 8.230 nan 0.000 0.456 161 D N 3.423 123.637 120.400 -0.309 0.000 2.493 161 D HA 0.091 4.731 4.640 -0.000 0.000 0.235 161 D C -0.399 175.766 176.300 -0.225 0.000 1.117 161 D CA -0.454 53.257 54.000 -0.483 0.000 0.930 161 D CB 0.017 40.199 40.800 -1.029 0.000 1.010 161 D HN 0.487 nan 8.370 nan 0.000 0.514 162 N N 1.860 120.509 118.700 -0.085 0.000 2.160 162 N HA -0.015 4.725 4.740 -0.000 0.000 0.283 162 N C 1.417 176.927 175.510 -0.000 0.000 1.363 162 N CA 1.845 54.887 53.050 -0.013 0.000 0.848 162 N CB 0.115 38.592 38.487 -0.017 0.000 1.127 162 N HN 0.633 nan 8.380 nan 0.000 0.493 163 G N 1.871 110.705 108.800 0.057 0.000 2.212 163 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.266 163 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.266 163 G C 0.005 174.958 174.900 0.087 0.000 0.978 163 G CA 0.320 45.463 45.100 0.073 0.000 0.632 163 G HN 0.644 nan 8.290 nan 0.000 0.537 164 Q N -0.053 119.787 119.800 0.067 0.000 2.312 164 Q HA 0.564 4.903 4.340 -0.000 0.000 0.236 164 Q C 0.624 176.740 176.000 0.193 0.000 0.965 164 Q CA -0.501 55.347 55.803 0.075 0.000 0.894 164 Q CB 1.531 30.246 28.738 -0.039 0.000 1.225 164 Q HN 0.264 nan 8.270 nan 0.000 0.478 165 V N 1.151 121.127 119.914 0.103 0.000 2.530 165 V HA 0.451 4.571 4.120 -0.000 0.000 0.282 165 V C 0.043 176.096 176.094 -0.067 0.000 1.048 165 V CA -0.421 61.885 62.300 0.010 0.000 0.997 165 V CB 0.882 32.633 31.823 -0.120 0.000 0.987 165 V HN 0.795 nan 8.190 nan 0.000 0.477 166 A N 5.109 127.644 122.820 -0.476 0.000 2.337 166 A HA 0.755 5.074 4.320 -0.000 0.000 0.329 166 A C -0.328 176.856 177.584 -0.667 0.000 1.146 166 A CA -0.823 50.698 52.037 -0.861 0.000 0.800 166 A CB 0.762 18.804 19.000 -1.596 0.000 1.220 166 A HN 0.753 nan 8.150 nan 0.000 0.472 167 N N 0.807 119.219 118.700 -0.479 0.000 2.408 167 N HA 0.508 5.248 4.740 -0.000 0.000 0.280 167 N C -1.128 174.150 175.510 -0.386 0.000 1.002 167 N CA -0.225 52.624 53.050 -0.335 0.000 0.907 167 N CB 1.918 40.291 38.487 -0.189 0.000 1.161 167 N HN 0.305 nan 8.380 nan 0.000 0.488 168 V N 1.840 121.469 119.914 -0.475 0.000 2.628 168 V HA 0.517 4.637 4.120 -0.000 0.000 0.306 168 V C -0.138 175.776 176.094 -0.300 0.000 1.045 168 V CA -0.742 61.267 62.300 -0.486 0.000 0.905 168 V CB 2.184 33.417 31.823 -0.983 0.000 0.997 168 V HN 0.304 nan 8.190 nan 0.000 0.436 169 V N 5.966 125.804 119.914 -0.127 0.000 2.525 169 V HA 0.547 4.667 4.120 -0.000 0.000 0.299 169 V C -0.556 175.557 176.094 0.032 0.000 1.034 169 V CA -0.308 61.968 62.300 -0.040 0.000 0.863 169 V CB 1.755 33.557 31.823 -0.034 0.000 0.999 169 V HN 0.689 nan 8.190 nan 0.000 0.423 170 I N 4.649 125.261 120.570 0.071 0.000 2.436 170 I HA 0.596 4.765 4.170 -0.000 0.000 0.289 170 I C -0.394 175.787 176.117 0.107 0.000 1.010 170 I CA -0.531 60.848 61.300 0.132 0.000 1.098 170 I CB 2.019 40.141 38.000 0.203 0.000 1.266 170 I HN 0.514 nan 8.210 nan 0.000 0.434 171 K N 5.379 125.822 120.400 0.071 0.000 2.468 171 K HA 0.439 4.759 4.320 -0.000 0.000 0.252 171 K C -2.039 174.508 176.600 -0.088 0.000 0.932 171 K CA -0.704 55.569 56.287 -0.023 0.000 0.794 171 K CB 2.381 34.850 32.500 -0.051 0.000 1.241 171 K HN 0.482 nan 8.250 nan 0.000 0.428 172 Y N 2.935 122.932 120.300 -0.506 0.000 2.331 172 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 172 Y C -1.293 174.344 175.900 -0.439 0.000 0.960 172 Y CA -0.824 56.913 58.100 -0.606 0.000 1.130 172 Y CB 1.429 39.104 38.460 -1.308 0.000 1.164 172 Y HN 0.545 nan 8.280 nan 0.000 0.458 173 D N 5.614 125.492 120.400 -0.870 0.000 2.427 173 D HA 0.304 4.944 4.640 -0.000 0.000 0.226 173 D C 0.665 176.446 176.300 -0.865 0.000 1.076 173 D CA 0.084 53.700 54.000 -0.639 0.000 0.849 173 D CB 1.942 42.524 40.800 -0.364 0.000 1.052 173 D HN 0.827 nan 8.370 nan 0.000 0.515 174 A N 2.433 124.871 122.820 -0.636 0.000 1.978 174 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 174 A C 2.164 179.618 177.584 -0.216 0.000 1.170 174 A CA 2.003 53.826 52.037 -0.358 0.000 0.636 174 A CB -0.246 18.731 19.000 -0.039 0.000 0.810 174 A HN 0.540 nan 8.150 nan 0.000 0.448 175 S N 0.228 115.813 115.700 -0.191 0.000 2.368 175 S HA -0.147 4.322 4.470 -0.000 0.000 0.224 175 S C 1.980 176.507 174.600 -0.121 0.000 1.029 175 S CA 1.752 59.880 58.200 -0.120 0.000 0.988 175 S CB -0.770 62.371 63.200 -0.098 0.000 0.838 175 S HN 0.979 nan 8.310 nan 0.000 0.462 176 S N 0.667 116.266 115.700 -0.168 0.000 2.517 176 S HA 0.298 4.768 4.470 -0.000 0.000 0.214 176 S C 0.624 175.142 174.600 -0.137 0.000 0.991 176 S CA 0.035 58.157 58.200 -0.131 0.000 0.906 176 S CB -0.548 62.577 63.200 -0.124 0.000 0.789 176 S HN 0.552 nan 8.310 nan 0.000 0.513 177 K N 0.260 120.520 120.400 -0.234 0.000 3.209 177 K HA -0.131 4.189 4.320 -0.000 0.000 0.289 177 K C -0.751 175.803 176.600 -0.077 0.000 1.191 177 K CA 0.779 56.973 56.287 -0.155 0.000 0.851 177 K CB -2.018 30.497 32.500 0.024 0.000 1.242 177 K HN 0.548 nan 8.250 nan 0.000 0.480 178 I N 1.828 122.274 120.570 -0.206 0.000 2.352 178 I HA 0.109 4.278 4.170 -0.000 0.000 0.290 178 I C 0.116 176.222 176.117 -0.017 0.000 1.036 178 I CA -0.826 60.429 61.300 -0.074 0.000 1.336 178 I CB 0.654 38.602 38.000 -0.087 0.000 1.407 178 I HN 0.009 nan 8.210 nan 0.000 0.497 179 L N 8.831 130.149 121.223 0.158 0.000 2.272 179 L HA 0.578 4.918 4.340 -0.000 0.000 0.289 179 L C -0.965 175.982 176.870 0.129 0.000 1.032 179 L CA -0.092 54.887 54.840 0.232 0.000 0.810 179 L CB 1.169 43.399 42.059 0.285 0.000 1.205 179 L HN 0.542 nan 8.230 nan 0.000 0.422 180 L N 5.131 126.413 121.223 0.098 0.000 2.354 180 L HA 1.013 5.353 4.340 -0.000 0.000 0.269 180 L C -1.158 175.773 176.870 0.102 0.000 1.005 180 L CA -0.355 54.531 54.840 0.077 0.000 0.819 180 L CB 1.914 43.993 42.059 0.033 0.000 1.311 180 L HN 0.777 nan 8.230 nan 0.000 0.423 181 A N 3.827 126.708 122.820 0.102 0.000 2.486 181 A HA 0.823 5.143 4.320 -0.000 0.000 0.300 181 A C -1.714 175.931 177.584 0.102 0.000 1.048 181 A CA -0.493 51.620 52.037 0.126 0.000 0.696 181 A CB 2.057 21.156 19.000 0.165 0.000 1.278 181 A HN 0.489 nan 8.150 nan 0.000 0.405 182 V N 1.881 121.848 119.914 0.088 0.000 2.841 182 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 182 V C -0.771 175.342 176.094 0.031 0.000 1.090 182 V CA -0.490 61.845 62.300 0.059 0.000 0.930 182 V CB 1.863 33.695 31.823 0.016 0.000 1.014 182 V HN 0.913 nan 8.190 nan 0.000 0.425 183 L N 4.422 125.664 121.223 0.031 0.000 2.385 183 L HA 0.867 5.207 4.340 -0.000 0.000 0.273 183 L C -1.465 175.361 176.870 -0.074 0.000 0.990 183 L CA -0.386 54.403 54.840 -0.084 0.000 0.821 183 L CB 1.925 43.902 42.059 -0.137 0.000 1.279 183 L HN 0.497 nan 8.230 nan 0.000 0.412 184 V N 4.286 124.083 119.914 -0.194 0.000 2.656 184 V HA 0.384 4.504 4.120 -0.000 0.000 0.307 184 V C -1.299 174.677 176.094 -0.196 0.000 1.051 184 V CA -0.514 61.707 62.300 -0.131 0.000 0.893 184 V CB 1.862 33.627 31.823 -0.097 0.000 0.999 184 V HN 0.519 nan 8.190 nan 0.000 0.426 185 Y N 5.746 126.040 120.300 -0.010 0.000 2.593 185 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 185 Y C -1.763 174.119 175.900 -0.029 0.000 0.986 185 Y CA -2.395 55.695 58.100 -0.017 0.000 1.262 185 Y CB 1.701 40.198 38.460 0.061 0.000 1.098 185 Y HN 0.494 nan 8.280 nan 0.000 0.506 186 P HA -0.209 nan 4.420 nan 0.000 0.218 186 P C 1.659 178.988 177.300 0.049 0.000 1.148 186 P CA 2.134 65.261 63.100 0.044 0.000 0.822 186 P CB 0.306 32.010 31.700 0.006 0.000 0.784 187 S N -0.768 114.973 115.700 0.068 0.000 2.383 187 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 187 S C 1.921 176.528 174.600 0.011 0.000 1.030 187 S CA 1.899 60.112 58.200 0.021 0.000 1.002 187 S CB -1.359 61.837 63.200 -0.007 0.000 0.829 187 S HN 0.312 nan 8.310 nan 0.000 0.467 188 S N -0.998 114.724 115.700 0.037 0.000 2.559 188 S HA 0.562 5.032 4.470 -0.000 0.000 0.226 188 S C 1.558 176.179 174.600 0.034 0.000 1.030 188 S CA 0.500 58.715 58.200 0.024 0.000 0.956 188 S CB 0.138 63.347 63.200 0.014 0.000 0.900 188 S HN 1.495 nan 8.310 nan 0.000 0.510 189 G N 1.479 110.311 108.800 0.053 0.000 2.176 189 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.253 189 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.253 189 G C 0.370 175.273 174.900 0.005 0.000 0.979 189 G CA -0.031 45.082 45.100 0.022 0.000 0.641 189 G HN 1.387 nan 8.290 nan 0.000 0.530 190 A N -0.097 122.749 122.820 0.044 0.000 2.511 190 A HA 0.599 4.919 4.320 -0.000 0.000 0.242 190 A C 0.362 177.854 177.584 -0.154 0.000 1.069 190 A CA 0.694 52.698 52.037 -0.055 0.000 0.763 190 A CB 0.163 19.229 19.000 0.110 0.000 1.001 190 A HN 0.954 nan 8.150 nan 0.000 0.498 191 I N 1.653 121.992 120.570 -0.385 0.000 2.533 191 I HA 0.426 4.596 4.170 -0.000 0.000 0.290 191 I C -1.349 174.475 176.117 -0.488 0.000 1.056 191 I CA -0.334 60.789 61.300 -0.294 0.000 1.057 191 I CB 1.866 39.776 38.000 -0.149 0.000 1.240 191 I HN 0.656 nan 8.210 nan 0.000 0.423 192 Y N 2.895 123.212 120.300 0.028 0.000 2.462 192 Y HA 0.679 5.229 4.550 -0.000 0.000 0.346 192 Y C 0.305 176.222 175.900 0.029 0.000 0.976 192 Y CA -0.798 57.333 58.100 0.052 0.000 1.044 192 Y CB 2.466 40.967 38.460 0.069 0.000 1.230 192 Y HN 0.541 nan 8.280 nan 0.000 0.455 193 T N 0.787 115.456 114.554 0.192 0.000 2.896 193 T HA 0.843 5.193 4.350 -0.000 0.000 0.297 193 T C -1.319 173.451 174.700 0.117 0.000 1.108 193 T CA -0.715 61.457 62.100 0.120 0.000 1.004 193 T CB 2.096 71.007 68.868 0.070 0.000 1.159 193 T HN 0.751 nan 8.240 nan 0.000 0.499 194 I N 0.470 121.095 120.570 0.092 0.000 2.787 194 I HA 0.708 4.878 4.170 -0.000 0.000 0.294 194 I C -1.881 174.280 176.117 0.073 0.000 1.365 194 I CA -0.841 60.508 61.300 0.083 0.000 1.029 194 I CB 1.779 39.827 38.000 0.080 0.000 1.313 194 I HN 1.277 nan 8.210 nan 0.000 0.431 195 A N 4.816 127.676 122.820 0.066 0.000 2.589 195 A HA 0.841 5.161 4.320 -0.000 0.000 0.296 195 A C -1.577 176.044 177.584 0.061 0.000 1.062 195 A CA -0.378 51.696 52.037 0.063 0.000 0.686 195 A CB 2.048 21.074 19.000 0.044 0.000 1.282 195 A HN 0.664 nan 8.150 nan 0.000 0.404 196 E N 0.701 120.943 120.200 0.071 0.000 2.401 196 E HA 0.539 4.889 4.350 -0.000 0.000 0.280 196 E C -1.540 175.109 176.600 0.081 0.000 1.039 196 E CA -0.649 55.791 56.400 0.067 0.000 0.814 196 E CB 1.068 30.809 29.700 0.069 0.000 1.275 196 E HN 0.514 nan 8.360 nan 0.000 0.448 197 I N 2.457 123.068 120.570 0.067 0.000 2.496 197 I HA 0.313 4.482 4.170 -0.000 0.000 0.285 197 I C -0.263 175.916 176.117 0.104 0.000 1.080 197 I CA -0.408 60.939 61.300 0.077 0.000 1.404 197 I CB 0.538 38.566 38.000 0.047 0.000 1.403 197 I HN 0.304 nan 8.210 nan 0.000 0.539 198 V N 5.450 125.463 119.914 0.164 0.000 2.612 198 V HA 0.206 4.326 4.120 -0.000 0.000 0.301 198 V C -0.322 175.874 176.094 0.169 0.000 1.059 198 V CA -0.819 61.568 62.300 0.146 0.000 0.886 198 V CB 2.314 34.218 31.823 0.134 0.000 1.007 198 V HN 0.626 nan 8.190 nan 0.000 0.426 199 D N 3.658 124.100 120.400 0.070 0.000 2.500 199 D HA 0.164 4.804 4.640 -0.000 0.000 0.219 199 D C 1.275 177.536 176.300 -0.065 0.000 1.137 199 D CA -0.116 53.903 54.000 0.032 0.000 0.946 199 D CB 1.663 42.455 40.800 -0.014 0.000 1.022 199 D HN 0.474 nan 8.370 nan 0.000 0.518 200 V N 2.151 122.012 119.914 -0.089 0.000 2.546 200 V HA -0.257 3.863 4.120 -0.000 0.000 0.254 200 V C 2.034 177.887 176.094 -0.402 0.000 1.076 200 V CA 1.222 63.401 62.300 -0.201 0.000 1.087 200 V CB -0.642 31.053 31.823 -0.214 0.000 0.674 200 V HN 0.270 nan 8.190 nan 0.000 0.470 201 K N 1.379 121.465 120.400 -0.524 0.000 2.063 201 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 201 K C 2.015 178.101 176.600 -0.858 0.000 1.048 201 K CA 2.086 57.727 56.287 -1.076 0.000 0.928 201 K CB -0.248 31.852 32.500 -0.666 0.000 0.713 201 K HN 0.871 nan 8.250 nan 0.000 0.442 202 Q N -0.261 119.305 119.800 -0.391 0.000 2.211 202 Q HA 0.137 4.477 4.340 -0.000 0.000 0.231 202 Q C 0.717 176.657 176.000 -0.099 0.000 0.865 202 Q CA -0.080 55.603 55.803 -0.200 0.000 0.997 202 Q CB 0.825 29.495 28.738 -0.113 0.000 1.101 202 Q HN -0.002 nan 8.270 nan 0.000 0.468 203 V N -0.520 119.328 119.914 -0.110 0.000 3.279 203 V HA 0.183 4.303 4.120 -0.000 0.000 0.213 203 V C 0.574 176.697 176.094 0.049 0.000 1.335 203 V CA 0.073 62.367 62.300 -0.010 0.000 1.317 203 V CB 0.421 32.238 31.823 -0.009 0.000 1.209 203 V HN 0.278 nan 8.190 nan 0.000 0.525 204 L N 2.822 124.069 121.223 0.041 0.000 2.399 204 L HA 0.446 4.785 4.340 -0.000 0.000 0.265 204 L C -2.286 174.829 176.870 0.408 0.000 1.089 204 L CA -1.668 53.273 54.840 0.168 0.000 0.802 204 L CB 1.100 43.245 42.059 0.143 0.000 1.180 204 L HN 0.156 nan 8.230 nan 0.000 0.454 205 P HA 0.124 nan 4.420 nan 0.000 0.276 205 P C -0.177 177.400 177.300 0.462 0.000 1.261 205 P CA -0.421 62.940 63.100 0.436 0.000 0.800 205 P CB 0.890 32.733 31.700 0.239 0.000 1.066 206 E N -0.246 119.958 120.200 0.007 0.000 2.130 206 E HA -0.161 4.188 4.350 -0.000 0.000 0.196 206 E C -0.146 176.381 176.600 -0.122 0.000 0.998 206 E CA 1.587 57.700 56.400 -0.479 0.000 0.806 206 E CB -0.102 29.317 29.700 -0.468 0.000 0.738 206 E HN 0.472 nan 8.360 nan 0.000 0.459 207 W N 0.133 121.424 121.300 -0.016 0.000 2.666 207 W HA 0.414 5.074 4.660 -0.000 0.000 0.334 207 W C -0.443 176.093 176.519 0.028 0.000 1.051 207 W CA -0.750 56.595 57.345 0.001 0.000 1.224 207 W CB 1.406 30.806 29.460 -0.100 0.000 1.405 207 W HN -0.255 nan 8.180 nan 0.000 0.513 208 V N -0.902 119.134 119.914 0.204 0.000 3.159 208 V HA 0.655 4.775 4.120 -0.000 0.000 0.308 208 V C -1.247 174.873 176.094 0.044 0.000 1.190 208 V CA -1.006 61.352 62.300 0.098 0.000 1.037 208 V CB 2.198 34.037 31.823 0.027 0.000 1.060 208 V HN 0.358 nan 8.190 nan 0.000 0.437 209 D N 1.137 121.519 120.400 -0.030 0.000 2.198 209 D HA 0.702 5.341 4.640 -0.000 0.000 0.247 209 D C -0.392 175.763 176.300 -0.242 0.000 1.010 209 D CA 0.002 53.952 54.000 -0.082 0.000 0.880 209 D CB 2.037 42.795 40.800 -0.071 0.000 1.209 209 D HN 1.045 nan 8.370 nan 0.000 0.451 210 V N -1.040 118.724 119.914 -0.250 0.000 2.628 210 V HA 1.042 5.162 4.120 -0.000 0.000 0.306 210 V C 0.212 176.166 176.094 -0.235 0.000 1.045 210 V CA -0.477 61.598 62.300 -0.375 0.000 0.905 210 V CB 1.433 33.053 31.823 -0.338 0.000 0.997 210 V HN 0.590 nan 8.190 nan 0.000 0.436 211 G N 2.704 111.090 108.800 -0.690 0.000 2.663 211 G HA2 0.693 4.653 3.960 -0.000 0.000 0.299 211 G HA3 0.693 4.653 3.960 -0.000 0.000 0.299 211 G C -1.915 172.619 174.900 -0.610 0.000 1.372 211 G CA -0.996 43.777 45.100 -0.545 0.000 0.781 211 G HN 0.871 nan 8.290 nan 0.000 0.491 212 L N 0.334 121.325 121.223 -0.385 0.000 2.381 212 L HA 0.790 5.130 4.340 -0.000 0.000 0.268 212 L C -0.136 176.717 176.870 -0.028 0.000 0.997 212 L CA -0.860 53.796 54.840 -0.307 0.000 0.818 212 L CB 2.313 43.924 42.059 -0.748 0.000 1.310 212 L HN 0.595 nan 8.230 nan 0.000 0.416 213 S N 0.631 116.308 115.700 -0.039 0.000 2.564 213 S HA 0.926 5.395 4.470 -0.000 0.000 0.274 213 S C -0.812 173.670 174.600 -0.195 0.000 1.124 213 S CA -0.297 57.822 58.200 -0.135 0.000 0.869 213 S CB 2.086 65.117 63.200 -0.282 0.000 1.105 213 S HN 0.824 nan 8.310 nan 0.000 0.472 214 G N 0.730 109.389 108.800 -0.236 0.000 2.660 214 G HA2 0.848 4.808 3.960 -0.000 0.000 0.294 214 G HA3 0.848 4.808 3.960 -0.000 0.000 0.294 214 G C -1.374 173.316 174.900 -0.349 0.000 1.369 214 G CA -0.205 44.665 45.100 -0.384 0.000 0.912 214 G HN 1.217 nan 8.290 nan 0.000 0.479 215 A N 0.186 122.728 122.820 -0.464 0.000 2.566 215 A HA 0.888 5.208 4.320 -0.000 0.000 0.297 215 A C -0.025 177.553 177.584 -0.011 0.000 1.059 215 A CA 0.000 51.934 52.037 -0.171 0.000 0.691 215 A CB 1.311 20.258 19.000 -0.087 0.000 1.282 215 A HN 1.659 nan 8.150 nan 0.000 0.401 216 T N -0.349 114.293 114.554 0.147 0.000 2.923 216 T HA 0.768 5.118 4.350 -0.000 0.000 0.281 216 T C 0.830 175.684 174.700 0.257 0.000 0.995 216 T CA -0.058 62.195 62.100 0.254 0.000 0.985 216 T CB 1.210 70.242 68.868 0.273 0.000 1.114 216 T HN 1.610 nan 8.240 nan 0.000 0.548 217 G N -0.867 108.044 108.800 0.184 0.000 2.684 217 G HA2 0.448 4.408 3.960 -0.000 0.000 0.255 217 G HA3 0.448 4.408 3.960 -0.000 0.000 0.255 217 G C 0.898 175.778 174.900 -0.033 0.000 1.219 217 G CA -0.407 44.689 45.100 -0.007 0.000 0.901 217 G HN 1.104 nan 8.290 nan 0.000 0.548 218 A N -0.664 121.809 122.820 -0.578 0.000 2.251 218 A HA 0.341 4.661 4.320 -0.000 0.000 0.209 218 A C 0.974 178.473 177.584 -0.142 0.000 1.187 218 A CA 0.837 52.430 52.037 -0.740 0.000 0.823 218 A CB -0.342 17.928 19.000 -1.217 0.000 0.846 218 A HN 0.770 nan 8.150 nan 0.000 0.486 219 Q N -1.371 118.285 119.800 -0.239 0.000 2.456 219 Q HA 0.549 4.888 4.340 -0.000 0.000 0.284 219 Q C -0.485 174.715 176.000 -1.335 0.000 1.061 219 Q CA -1.103 54.293 55.803 -0.679 0.000 0.799 219 Q CB 1.114 29.576 28.738 -0.460 0.000 1.445 219 Q HN 0.207 nan 8.270 nan 0.000 0.411 220 R N 0.993 120.293 120.500 -2.000 0.000 2.494 220 R HA -0.120 4.220 4.340 -0.000 0.000 0.291 220 R C -0.636 175.023 176.300 -1.069 0.000 0.953 220 R CA 1.485 56.365 56.100 -2.034 0.000 1.098 220 R CB -0.072 29.576 30.300 -1.087 0.000 0.911 220 R HN 0.833 nan 8.270 nan 0.000 0.407 221 D N 0.962 120.814 120.400 -0.914 0.000 3.046 221 D HA -0.209 4.431 4.640 -0.000 0.000 0.210 221 D C -0.632 175.395 176.300 -0.455 0.000 1.124 221 D CA 1.677 55.173 54.000 -0.840 0.000 0.986 221 D CB -1.110 39.061 40.800 -1.048 0.000 1.118 221 D HN 0.665 nan 8.370 nan 0.000 0.416 222 A N -0.001 122.651 122.820 -0.281 0.000 2.990 222 A HA 0.610 4.930 4.320 -0.000 0.000 0.282 222 A C 0.645 178.270 177.584 0.068 0.000 1.688 222 A CA 0.875 52.850 52.037 -0.103 0.000 1.391 222 A CB -0.095 18.789 19.000 -0.193 0.000 1.112 222 A HN 0.480 nan 8.150 nan 0.000 0.588 223 A N 1.647 124.575 122.820 0.181 0.000 2.588 223 A HA 0.907 5.227 4.320 -0.000 0.000 0.290 223 A C -0.684 177.066 177.584 0.276 0.000 1.136 223 A CA -0.233 51.971 52.037 0.279 0.000 0.681 223 A CB 1.223 20.436 19.000 0.355 0.000 1.282 223 A HN 0.948 nan 8.150 nan 0.000 0.421 224 E N -0.955 119.343 120.200 0.165 0.000 2.422 224 E HA 0.543 4.893 4.350 -0.000 0.000 0.280 224 E C -0.754 175.746 176.600 -0.166 0.000 1.091 224 E CA -0.450 55.948 56.400 -0.004 0.000 0.849 224 E CB 0.892 30.560 29.700 -0.053 0.000 1.353 224 E HN 0.901 nan 8.360 nan 0.000 0.449 225 T N -1.260 113.179 114.554 -0.192 0.000 2.849 225 T HA 0.445 4.795 4.350 -0.000 0.000 0.284 225 T C -0.373 174.061 174.700 -0.444 0.000 1.004 225 T CA -0.370 61.627 62.100 -0.173 0.000 1.021 225 T CB 0.494 69.342 68.868 -0.034 0.000 1.013 225 T HN 0.590 nan 8.240 nan 0.000 0.527 226 H N -0.048 119.059 119.070 0.063 0.000 2.490 226 H HA 0.341 4.897 4.556 -0.000 0.000 0.230 226 H C -1.161 174.163 175.328 -0.006 0.000 1.417 226 H CA -0.794 55.277 56.048 0.038 0.000 1.449 226 H CB 0.211 29.967 29.762 -0.010 0.000 1.649 226 H HN 0.563 nan 8.280 nan 0.000 0.519 227 D N 1.623 122.067 120.400 0.074 0.000 2.177 227 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 227 D C -0.015 176.185 176.300 -0.168 0.000 1.063 227 D CA -0.405 53.536 54.000 -0.098 0.000 0.867 227 D CB 2.646 43.347 40.800 -0.165 0.000 1.168 227 D HN 0.116 nan 8.370 nan 0.000 0.445 228 V N 2.764 122.526 119.914 -0.253 0.000 2.495 228 V HA 0.175 4.295 4.120 -0.000 0.000 0.298 228 V C -0.158 175.912 176.094 -0.041 0.000 1.031 228 V CA -0.576 61.696 62.300 -0.047 0.000 0.871 228 V CB 1.399 33.232 31.823 0.017 0.000 0.988 228 V HN 0.527 nan 8.190 nan 0.000 0.432 229 Y N 1.612 122.189 120.300 0.463 0.000 2.524 229 Y HA 0.297 4.847 4.550 -0.000 0.000 0.270 229 Y C 1.205 177.266 175.900 0.269 0.000 1.094 229 Y CA 0.298 58.627 58.100 0.382 0.000 1.276 229 Y CB 0.685 39.274 38.460 0.216 0.000 1.130 229 Y HN 0.714 nan 8.280 nan 0.000 0.536 230 S N -2.011 113.974 115.700 0.475 0.000 2.547 230 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 230 S C -1.970 173.004 174.600 0.624 0.000 1.150 230 S CA -0.741 57.615 58.200 0.261 0.000 0.850 230 S CB 2.175 65.506 63.200 0.219 0.000 1.118 230 S HN 0.195 nan 8.310 nan 0.000 0.461 231 W N 2.206 123.743 121.300 0.394 0.000 3.615 231 W HA 0.663 5.323 4.660 -0.000 0.000 0.319 231 W C -1.388 175.455 176.519 0.540 0.000 1.172 231 W CA -0.218 57.470 57.345 0.572 0.000 1.240 231 W CB 1.531 31.434 29.460 0.738 0.000 1.313 231 W HN 1.284 nan 8.180 nan 0.000 0.487 232 S N 4.518 120.374 115.700 0.259 0.000 2.570 232 S HA 0.898 5.367 4.470 -0.000 0.000 0.286 232 S C -1.594 172.693 174.600 -0.521 0.000 1.099 232 S CA -0.656 57.403 58.200 -0.234 0.000 0.913 232 S CB 2.745 65.886 63.200 -0.099 0.000 1.085 232 S HN 0.695 nan 8.310 nan 0.000 0.480 233 F N 1.043 120.250 119.950 -1.239 0.000 2.628 233 F HA 0.689 5.216 4.527 -0.000 0.000 0.309 233 F C -1.363 174.078 175.800 -0.598 0.000 1.108 233 F CA -0.303 57.129 58.000 -0.947 0.000 0.971 233 F CB 1.885 40.084 39.000 -1.335 0.000 1.279 233 F HN 1.037 nan 8.300 nan 0.000 0.441 234 H N 3.490 121.872 119.070 -1.146 0.000 2.954 234 H HA 0.827 5.383 4.556 -0.000 0.000 0.361 234 H C -1.962 172.912 175.328 -0.756 0.000 1.122 234 H CA -0.180 55.450 56.048 -0.696 0.000 1.217 234 H CB 1.853 31.384 29.762 -0.385 0.000 1.776 234 H HN 0.953 nan 8.280 nan 0.000 0.533 235 A N 2.976 125.252 122.820 -0.906 0.000 2.449 235 A HA 0.633 4.952 4.320 -0.000 0.000 0.302 235 A C -1.155 176.148 177.584 -0.468 0.000 1.048 235 A CA -0.232 51.534 52.037 -0.453 0.000 0.708 235 A CB 1.278 20.256 19.000 -0.038 0.000 1.274 235 A HN 0.952 nan 8.150 nan 0.000 0.410 236 S N 1.439 116.999 115.700 -0.234 0.000 2.707 236 S HA 0.572 5.042 4.470 -0.000 0.000 0.303 236 S C -1.073 173.497 174.600 -0.051 0.000 1.132 236 S CA -0.511 57.605 58.200 -0.140 0.000 1.046 236 S CB 1.058 64.216 63.200 -0.069 0.000 1.004 236 S HN 1.311 nan 8.310 nan 0.000 0.483 237 L N 5.273 126.459 121.223 -0.061 0.000 2.259 237 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 237 L C -2.343 174.494 176.870 -0.054 0.000 1.051 237 L CA -1.912 52.886 54.840 -0.071 0.000 0.824 237 L CB 0.607 42.559 42.059 -0.179 0.000 1.206 237 L HN 0.481 nan 8.230 nan 0.000 0.429 238 P HA 0.028 nan 4.420 nan 0.000 0.266 238 P C -1.018 176.271 177.300 -0.019 0.000 1.195 238 P CA 0.060 63.150 63.100 -0.016 0.000 0.768 238 P CB 0.531 32.227 31.700 -0.007 0.000 0.838 239 E N 1.760 121.955 120.200 -0.008 0.000 2.884 239 E HA 0.547 4.897 4.350 -0.000 0.000 0.221 239 E C 0.506 177.110 176.600 0.007 0.000 1.137 239 E CA -0.141 56.259 56.400 -0.001 0.000 1.160 239 E CB 0.388 30.092 29.700 0.007 0.000 1.385 239 E HN 0.689 nan 8.360 nan 0.000 0.442 240 T N 0.000 114.558 114.554 0.007 0.000 3.816 240 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 240 T CA 0.000 nan 62.100 nan 0.000 1.349 240 T CB 0.000 nan 68.868 nan 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658