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 1pe9_1_B DATA FIRST_RESID 1 DATA SEQUENCE AELVSDKALE SAPTVGWASQ NGFTTGGAAA TSDNIYIVTN ISEFTSALSA DATA SEQUENCE GAEAKIIQIK GTIDISGGTP YTDFADQKAR SQINIPANTT VIGLGTDAKF DATA SEQUENCE INGSLIIDGT DGTNNVIIRN VYIQTPIDVE PHYEKGDGWN AEWDAMNITN DATA SEQUENCE GAHHVWIDHV TISDGNFTDD MYTTKDGETY VQHDGALDIK RGSDYVTISN DATA SEQUENCE SLIDQHDKTM LIGHSDSNGS QDKGKLHVTL FNNVFNRVTE RAPRVRYGSI DATA SEQUENCE HSFNNVFKGD AKDPVYRYQY SFGIGTSGSV LSEGNSFTIA NLSASKAcKV DATA SEQUENCE VKKFNGSIFS DNGSVLNGSA VDLSGcGFSA YTSKIPYIYD VQPMTTELAQ DATA SEQUENCE SITDNAGSGK L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.550 177.584 -0.056 0.000 1.274 1 A CA 0.000 51.992 52.037 -0.076 0.000 0.836 1 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 2 E N 0.028 120.210 120.200 -0.030 0.000 2.366 2 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 2 E C -0.829 175.765 176.600 -0.011 0.000 1.051 2 E CA -0.474 55.914 56.400 -0.021 0.000 0.884 2 E CB 1.365 31.057 29.700 -0.014 0.000 1.006 2 E HN 0.543 nan 8.360 nan 0.000 0.417 3 L N 3.437 124.655 121.223 -0.008 0.000 2.278 3 L HA 0.053 4.393 4.340 -0.000 0.000 0.287 3 L C 0.660 177.531 176.870 0.001 0.000 1.072 3 L CA 0.183 55.025 54.840 0.002 0.000 0.819 3 L CB 1.042 43.105 42.059 0.005 0.000 1.176 3 L HN 0.348 nan 8.230 nan 0.000 0.435 4 V N 2.203 122.118 119.914 0.003 0.000 2.599 4 V HA 0.045 4.165 4.120 -0.000 0.000 0.245 4 V C 0.967 177.058 176.094 -0.004 0.000 1.046 4 V CA 1.118 63.416 62.300 -0.003 0.000 1.065 4 V CB -0.213 31.606 31.823 -0.006 0.000 0.703 4 V HN 0.888 nan 8.190 nan 0.000 0.464 5 S N -0.080 115.620 115.700 -0.000 0.000 2.429 5 S HA 0.288 4.758 4.470 -0.000 0.000 0.302 5 S C 0.143 174.748 174.600 0.008 0.000 1.115 5 S CA -0.611 57.588 58.200 -0.002 0.000 1.095 5 S CB 1.350 64.546 63.200 -0.007 0.000 0.987 5 S HN 0.295 nan 8.310 nan 0.000 0.474 6 D N 2.562 122.965 120.400 0.006 0.000 2.178 6 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 6 D C 1.399 177.714 176.300 0.025 0.000 0.980 6 D CA 1.221 55.228 54.000 0.013 0.000 0.842 6 D CB -0.022 40.783 40.800 0.009 0.000 0.948 6 D HN 0.634 nan 8.370 nan 0.000 0.472 7 K N 0.323 120.738 120.400 0.025 0.000 2.486 7 K HA 0.156 4.475 4.320 -0.000 0.000 0.194 7 K C 1.885 178.524 176.600 0.067 0.000 1.033 7 K CA 0.437 56.752 56.287 0.047 0.000 1.004 7 K CB 0.152 32.672 32.500 0.034 0.000 0.798 7 K HN 0.061 nan 8.250 nan 0.000 0.495 8 A N 1.251 124.101 122.820 0.050 0.000 2.024 8 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 8 A C 1.841 179.478 177.584 0.089 0.000 1.164 8 A CA 1.153 53.228 52.037 0.063 0.000 0.643 8 A CB -0.409 18.620 19.000 0.049 0.000 0.806 8 A HN 0.219 nan 8.150 nan 0.000 0.451 9 L N -0.310 120.961 121.223 0.080 0.000 2.591 9 L HA 0.061 4.401 4.340 -0.000 0.000 0.228 9 L C 0.251 177.182 176.870 0.103 0.000 1.133 9 L CA -0.207 54.681 54.840 0.081 0.000 0.880 9 L CB -0.267 41.822 42.059 0.051 0.000 1.033 9 L HN 0.393 nan 8.230 nan 0.000 0.450 10 E N 0.839 121.125 120.200 0.143 0.000 2.392 10 E HA 0.079 4.429 4.350 -0.000 0.000 0.264 10 E C 0.335 177.071 176.600 0.226 0.000 1.024 10 E CA -0.148 56.355 56.400 0.172 0.000 0.903 10 E CB 0.818 30.661 29.700 0.237 0.000 0.963 10 E HN 0.182 nan 8.360 nan 0.000 0.432 11 S N 1.408 117.159 115.700 0.084 0.000 2.730 11 S HA 0.638 5.107 4.470 -0.000 0.000 0.284 11 S C 0.114 174.506 174.600 -0.347 0.000 1.153 11 S CA -0.931 57.276 58.200 0.012 0.000 0.995 11 S CB 1.374 64.555 63.200 -0.032 0.000 1.058 11 S HN 0.593 nan 8.310 nan 0.000 0.552 12 A N 1.982 124.476 122.820 -0.543 0.000 2.466 12 A HA 0.501 4.821 4.320 -0.000 0.000 0.238 12 A C -1.798 175.369 177.584 -0.695 0.000 1.074 12 A CA -1.116 50.160 52.037 -1.269 0.000 0.774 12 A CB -0.983 17.577 19.000 -0.733 0.000 1.015 12 A HN 0.775 nan 8.150 nan 0.000 0.498 13 P HA 0.040 nan 4.420 nan 0.000 0.271 13 P C 1.026 178.245 177.300 -0.135 0.000 1.233 13 P CA 0.562 63.524 63.100 -0.231 0.000 0.789 13 P CB 0.302 31.975 31.700 -0.045 0.000 0.951 14 T N -1.987 112.530 114.554 -0.061 0.000 2.833 14 T HA -0.035 4.315 4.350 -0.000 0.000 0.269 14 T C 0.957 175.615 174.700 -0.069 0.000 1.054 14 T CA 0.695 62.787 62.100 -0.014 0.000 1.135 14 T CB -0.716 68.162 68.868 0.015 0.000 0.869 14 T HN 0.153 nan 8.240 nan 0.000 0.466 15 V N 2.102 121.945 119.914 -0.118 0.000 2.583 15 V HA 0.631 4.751 4.120 -0.000 0.000 0.287 15 V C 0.935 176.759 176.094 -0.452 0.000 1.051 15 V CA 0.375 62.507 62.300 -0.280 0.000 1.010 15 V CB 0.060 31.773 31.823 -0.184 0.000 0.988 15 V HN 1.052 nan 8.190 nan 0.000 0.478 16 G N 3.951 111.991 108.800 -1.267 0.000 2.592 16 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.685 16 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.685 16 G C -0.447 174.174 174.900 -0.465 0.000 1.278 16 G CA -0.386 44.269 45.100 -0.741 0.000 0.822 16 G HN 0.699 nan 8.290 nan 0.000 0.652 17 W N 1.097 122.404 121.300 0.012 0.000 2.421 17 W HA 0.164 4.824 4.660 -0.000 0.000 0.270 17 W C 2.618 179.250 176.519 0.188 0.000 1.233 17 W CA 1.379 58.855 57.345 0.219 0.000 1.226 17 W CB 0.102 29.729 29.460 0.278 0.000 1.121 17 W HN 0.965 nan 8.180 nan 0.000 0.579 18 A N -0.869 122.128 122.820 0.296 0.000 2.209 18 A HA -0.054 4.266 4.320 -0.000 0.000 0.212 18 A C 1.635 179.342 177.584 0.205 0.000 1.158 18 A CA 1.444 53.615 52.037 0.223 0.000 0.742 18 A CB -0.393 18.727 19.000 0.200 0.000 0.790 18 A HN 0.097 nan 8.150 nan 0.000 0.472 19 S N -0.198 115.570 115.700 0.114 0.000 2.663 19 S HA 0.194 4.664 4.470 -0.000 0.000 0.243 19 S C 0.119 174.683 174.600 -0.060 0.000 1.009 19 S CA -0.368 57.870 58.200 0.063 0.000 0.988 19 S CB 0.200 63.434 63.200 0.057 0.000 0.896 19 S HN 0.504 nan 8.310 nan 0.000 0.502 20 Q N 1.815 121.640 119.800 0.041 0.000 2.266 20 Q HA 0.348 4.688 4.340 -0.000 0.000 0.261 20 Q C -0.002 175.869 176.000 -0.216 0.000 0.985 20 Q CA -0.314 55.491 55.803 0.003 0.000 0.873 20 Q CB 1.012 29.939 28.738 0.315 0.000 1.306 20 Q HN 0.232 nan 8.270 nan 0.000 0.447 21 N N 0.383 118.933 118.700 -0.249 0.000 2.727 21 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 21 N C -0.494 174.817 175.510 -0.332 0.000 1.048 21 N CA 1.490 54.352 53.050 -0.314 0.000 0.714 21 N CB -0.851 37.366 38.487 -0.450 0.000 0.959 21 N HN 1.001 nan 8.380 nan 0.000 0.544 22 G N -2.103 106.417 108.800 -0.467 0.000 2.362 22 G HA2 0.243 4.202 3.960 -0.000 0.000 0.656 22 G HA3 0.243 4.202 3.960 -0.000 0.000 0.656 22 G C -0.937 173.567 174.900 -0.660 0.000 1.376 22 G CA -0.556 44.173 45.100 -0.619 0.000 0.971 22 G HN 0.258 nan 8.290 nan 0.000 0.636 23 F N -0.261 119.600 119.950 -0.149 0.000 2.523 23 F HA 0.709 5.236 4.527 -0.000 0.000 0.329 23 F C 0.882 176.685 175.800 0.005 0.000 1.061 23 F CA -0.733 57.255 58.000 -0.021 0.000 0.967 23 F CB 2.664 41.644 39.000 -0.033 0.000 1.218 23 F HN 0.344 nan 8.300 nan 0.000 0.480 24 T N 0.169 114.893 114.554 0.283 0.000 2.832 24 T HA 0.240 4.590 4.350 -0.000 0.000 0.313 24 T C 0.721 175.533 174.700 0.186 0.000 1.035 24 T CA -0.408 61.835 62.100 0.237 0.000 0.950 24 T CB 0.504 69.539 68.868 0.279 0.000 0.984 24 T HN 0.811 nan 8.240 nan 0.000 0.486 25 T N -0.237 114.412 114.554 0.158 0.000 3.010 25 T HA 0.476 4.826 4.350 -0.000 0.000 0.257 25 T C 1.457 176.244 174.700 0.144 0.000 1.020 25 T CA 0.266 62.444 62.100 0.129 0.000 0.938 25 T CB -0.011 68.906 68.868 0.082 0.000 1.049 25 T HN 0.815 nan 8.240 nan 0.000 0.522 26 G N 1.366 110.258 108.800 0.154 0.000 2.596 26 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.295 26 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.295 26 G C 0.711 175.673 174.900 0.103 0.000 1.240 26 G CA -0.042 45.142 45.100 0.139 0.000 0.985 26 G HN 1.220 nan 8.290 nan 0.000 0.555 27 G N -0.087 108.775 108.800 0.103 0.000 3.702 27 G HA2 0.616 4.576 3.960 -0.000 0.000 0.288 27 G HA3 0.616 4.576 3.960 -0.000 0.000 0.288 27 G C 1.348 176.294 174.900 0.078 0.000 1.193 27 G CA 1.518 46.670 45.100 0.087 0.000 0.952 27 G HN 1.699 nan 8.290 nan 0.000 0.544 28 A N 0.592 123.458 122.820 0.077 0.000 2.024 28 A HA 0.185 4.505 4.320 -0.000 0.000 0.220 28 A C 2.421 180.030 177.584 0.042 0.000 1.164 28 A CA 1.833 53.907 52.037 0.061 0.000 0.643 28 A CB -0.118 18.918 19.000 0.060 0.000 0.806 28 A HN 0.788 nan 8.150 nan 0.000 0.451 29 A N -0.721 122.123 122.820 0.039 0.000 2.276 29 A HA 0.594 4.913 4.320 -0.000 0.000 0.212 29 A C 1.142 178.742 177.584 0.026 0.000 1.230 29 A CA 0.516 52.569 52.037 0.027 0.000 0.844 29 A CB -0.998 18.018 19.000 0.025 0.000 0.860 29 A HN 0.973 nan 8.150 nan 0.000 0.486 30 A N 0.972 123.811 122.820 0.033 0.000 2.511 30 A HA 0.450 4.770 4.320 -0.000 0.000 0.242 30 A C 1.038 178.624 177.584 0.003 0.000 1.069 30 A CA 0.563 52.616 52.037 0.027 0.000 0.763 30 A CB -0.327 18.698 19.000 0.041 0.000 1.001 30 A HN 0.768 nan 8.150 nan 0.000 0.498 31 T N 0.030 114.579 114.554 -0.008 0.000 2.816 31 T HA 0.355 4.705 4.350 -0.000 0.000 0.282 31 T C 1.491 176.158 174.700 -0.055 0.000 0.993 31 T CA 0.017 62.103 62.100 -0.024 0.000 0.994 31 T CB 0.856 69.712 68.868 -0.021 0.000 1.025 31 T HN 1.268 nan 8.240 nan 0.000 0.529 32 S N 0.343 116.008 115.700 -0.059 0.000 2.383 32 S HA -0.189 4.280 4.470 -0.000 0.000 0.229 32 S C 1.311 175.821 174.600 -0.149 0.000 1.030 32 S CA 1.329 59.479 58.200 -0.085 0.000 1.002 32 S CB -0.764 62.399 63.200 -0.062 0.000 0.829 32 S HN 0.763 nan 8.310 nan 0.000 0.467 33 D N 1.921 122.238 120.400 -0.137 0.000 2.310 33 D HA 0.020 4.660 4.640 -0.000 0.000 0.212 33 D C 0.742 176.825 176.300 -0.361 0.000 0.965 33 D CA 0.705 54.590 54.000 -0.191 0.000 0.879 33 D CB -0.491 40.253 40.800 -0.094 0.000 0.921 33 D HN 0.638 nan 8.370 nan 0.000 0.510 34 N N -0.278 118.248 118.700 -0.289 0.000 2.273 34 N HA 0.204 4.944 4.740 -0.000 0.000 0.231 34 N C -0.318 175.012 175.510 -0.301 0.000 1.134 34 N CA -0.112 52.771 53.050 -0.279 0.000 0.856 34 N CB 1.092 39.596 38.487 0.027 0.000 1.068 34 N HN 0.010 nan 8.380 nan 0.000 0.510 35 I N 1.467 121.771 120.570 -0.442 0.000 2.355 35 I HA 0.289 4.459 4.170 -0.000 0.000 0.288 35 I C -1.011 174.910 176.117 -0.328 0.000 0.999 35 I CA -0.651 60.532 61.300 -0.195 0.000 1.163 35 I CB 0.547 38.489 38.000 -0.098 0.000 1.316 35 I HN -0.029 nan 8.210 nan 0.000 0.454 36 Y N 5.969 126.295 120.300 0.042 0.000 2.562 36 Y HA 0.639 5.189 4.550 -0.000 0.000 0.343 36 Y C -0.090 175.834 175.900 0.041 0.000 1.025 36 Y CA -1.031 57.096 58.100 0.045 0.000 1.082 36 Y CB 1.789 40.288 38.460 0.065 0.000 1.264 36 Y HN 0.272 nan 8.280 nan 0.000 0.478 37 I N 3.197 123.892 120.570 0.208 0.000 2.439 37 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 37 I C -1.121 175.062 176.117 0.110 0.000 1.023 37 I CA -0.976 60.391 61.300 0.112 0.000 1.100 37 I CB 1.334 39.368 38.000 0.056 0.000 1.238 37 I HN 0.385 nan 8.210 nan 0.000 0.445 38 V N 2.110 122.073 119.914 0.082 0.000 2.513 38 V HA 0.621 4.741 4.120 -0.000 0.000 0.299 38 V C 0.595 176.677 176.094 -0.020 0.000 1.035 38 V CA -0.142 62.192 62.300 0.057 0.000 0.889 38 V CB 1.413 33.299 31.823 0.106 0.000 0.988 38 V HN 0.841 nan 8.190 nan 0.000 0.440 39 T N -0.340 114.203 114.554 -0.018 0.000 3.040 39 T HA 0.341 4.691 4.350 -0.000 0.000 0.266 39 T C 0.306 174.970 174.700 -0.061 0.000 1.005 39 T CA 0.403 62.469 62.100 -0.056 0.000 0.906 39 T CB -0.646 68.200 68.868 -0.036 0.000 1.082 39 T HN 1.072 nan 8.240 nan 0.000 0.531 40 N N -0.562 118.122 118.700 -0.028 0.000 3.020 40 N HA 0.387 5.127 4.740 -0.000 0.000 0.248 40 N C 0.198 175.741 175.510 0.054 0.000 1.480 40 N CA -0.935 52.108 53.050 -0.011 0.000 0.874 40 N CB 0.490 38.976 38.487 -0.001 0.000 1.433 40 N HN -0.114 nan 8.380 nan 0.000 0.530 41 I N 0.275 120.891 120.570 0.077 0.000 2.286 41 I HA -0.116 4.054 4.170 -0.000 0.000 0.248 41 I C 1.495 177.704 176.117 0.152 0.000 1.115 41 I CA 1.651 63.051 61.300 0.166 0.000 1.392 41 I CB -0.619 37.462 38.000 0.135 0.000 1.065 41 I HN 0.632 nan 8.210 nan 0.000 0.418 42 S N 0.353 116.102 115.700 0.082 0.000 2.356 42 S HA -0.204 4.266 4.470 -0.000 0.000 0.223 42 S C 1.839 176.473 174.600 0.056 0.000 1.032 42 S CA 1.657 59.888 58.200 0.053 0.000 1.005 42 S CB -0.409 62.810 63.200 0.031 0.000 0.867 42 S HN 0.580 nan 8.310 nan 0.000 0.449 43 E N -0.015 120.229 120.200 0.074 0.000 2.150 43 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 43 E C 1.749 178.410 176.600 0.101 0.000 0.985 43 E CA 0.756 57.198 56.400 0.071 0.000 0.814 43 E CB -0.182 29.563 29.700 0.074 0.000 0.752 43 E HN 0.445 nan 8.360 nan 0.000 0.466 44 F N 2.148 122.079 119.950 -0.031 0.000 2.084 44 F HA -0.197 4.330 4.527 -0.000 0.000 0.296 44 F C 2.628 178.386 175.800 -0.071 0.000 1.111 44 F CA 1.980 59.962 58.000 -0.029 0.000 1.224 44 F CB -0.901 38.137 39.000 0.063 0.000 0.991 44 F HN -0.020 nan 8.300 nan 0.000 0.471 45 T N -2.861 111.651 114.554 -0.071 0.000 2.833 45 T HA -0.189 4.160 4.350 -0.000 0.000 0.269 45 T C 2.324 176.913 174.700 -0.185 0.000 1.054 45 T CA 1.492 63.470 62.100 -0.204 0.000 1.135 45 T CB -1.050 67.760 68.868 -0.095 0.000 0.869 45 T HN 0.283 nan 8.240 nan 0.000 0.466 46 S N 1.419 117.047 115.700 -0.121 0.000 2.368 46 S HA 0.052 4.522 4.470 -0.000 0.000 0.225 46 S C 2.480 176.941 174.600 -0.232 0.000 1.030 46 S CA 1.201 59.330 58.200 -0.118 0.000 0.999 46 S CB -0.940 62.229 63.200 -0.051 0.000 0.844 46 S HN 0.740 nan 8.310 nan 0.000 0.459 47 A N 1.307 123.892 122.820 -0.392 0.000 1.933 47 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 47 A C 2.129 179.394 177.584 -0.532 0.000 1.175 47 A CA 1.321 52.842 52.037 -0.860 0.000 0.628 47 A CB -0.761 17.654 19.000 -0.976 0.000 0.814 47 A HN 0.582 nan 8.150 nan 0.000 0.444 48 L N 0.787 121.766 121.223 -0.406 0.000 2.362 48 L HA -0.125 4.215 4.340 -0.000 0.000 0.219 48 L C 2.616 179.362 176.870 -0.206 0.000 1.134 48 L CA 1.151 55.795 54.840 -0.328 0.000 0.807 48 L CB -0.373 41.413 42.059 -0.457 0.000 0.927 48 L HN 0.586 nan 8.230 nan 0.000 0.447 49 S N -0.173 115.421 115.700 -0.177 0.000 2.547 49 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 49 S C 1.956 176.522 174.600 -0.055 0.000 0.980 49 S CA 0.566 58.705 58.200 -0.101 0.000 0.941 49 S CB -0.205 62.949 63.200 -0.077 0.000 0.763 49 S HN 0.339 nan 8.310 nan 0.000 0.532 50 A N 1.290 124.081 122.820 -0.049 0.000 2.216 50 A HA 0.446 4.766 4.320 -0.000 0.000 0.214 50 A C 1.853 179.441 177.584 0.006 0.000 1.160 50 A CA 0.928 52.978 52.037 0.021 0.000 0.725 50 A CB -1.540 17.517 19.000 0.095 0.000 0.784 50 A HN 1.355 nan 8.150 nan 0.000 0.472 51 G N -0.791 107.993 108.800 -0.026 0.000 2.591 51 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.298 51 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.298 51 G C 1.290 176.185 174.900 -0.008 0.000 1.195 51 G CA 1.161 46.247 45.100 -0.023 0.000 0.989 51 G HN 1.542 nan 8.290 nan 0.000 0.551 52 A N 0.593 123.415 122.820 0.002 0.000 2.238 52 A HA 0.442 4.762 4.320 -0.000 0.000 0.208 52 A C 1.004 178.601 177.584 0.022 0.000 1.177 52 A CA 1.414 53.457 52.037 0.010 0.000 0.804 52 A CB -0.228 18.778 19.000 0.009 0.000 0.823 52 A HN 0.625 nan 8.150 nan 0.000 0.482 53 E N 0.485 120.703 120.200 0.029 0.000 2.373 53 E HA 0.396 4.746 4.350 -0.000 0.000 0.267 53 E C 0.301 176.932 176.600 0.053 0.000 1.032 53 E CA -0.176 56.248 56.400 0.040 0.000 0.889 53 E CB 0.735 30.465 29.700 0.049 0.000 0.984 53 E HN 0.409 nan 8.360 nan 0.000 0.425 54 A N 4.232 127.083 122.820 0.051 0.000 2.546 54 A HA 0.062 4.382 4.320 -0.000 0.000 0.243 54 A C 0.027 177.663 177.584 0.086 0.000 1.063 54 A CA 0.425 52.498 52.037 0.060 0.000 0.757 54 A CB -0.060 18.969 19.000 0.049 0.000 0.991 54 A HN 0.607 nan 8.150 nan 0.000 0.503 55 K N 2.153 122.618 120.400 0.107 0.000 2.527 55 K HA 0.720 5.040 4.320 -0.000 0.000 0.260 55 K C -1.757 174.942 176.600 0.165 0.000 0.937 55 K CA -0.704 55.685 56.287 0.169 0.000 0.826 55 K CB 1.636 34.270 32.500 0.225 0.000 1.359 55 K HN 0.430 nan 8.250 nan 0.000 0.434 56 I N 3.586 124.273 120.570 0.195 0.000 2.410 56 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 56 I C -0.703 175.562 176.117 0.246 0.000 1.009 56 I CA -0.946 60.455 61.300 0.170 0.000 1.111 56 I CB 1.567 39.634 38.000 0.111 0.000 1.262 56 I HN 0.498 nan 8.210 nan 0.000 0.443 57 I N 6.427 127.132 120.570 0.226 0.000 2.354 57 I HA 0.277 4.447 4.170 -0.000 0.000 0.286 57 I C -0.329 175.893 176.117 0.175 0.000 1.007 57 I CA -0.497 60.954 61.300 0.252 0.000 1.167 57 I CB 1.251 39.417 38.000 0.277 0.000 1.320 57 I HN 0.503 nan 8.210 nan 0.000 0.458 58 Q N 6.219 126.103 119.800 0.140 0.000 2.296 58 Q HA 0.460 4.800 4.340 -0.000 0.000 0.257 58 Q C -0.709 175.301 176.000 0.017 0.000 0.942 58 Q CA -0.579 55.263 55.803 0.065 0.000 0.939 58 Q CB 2.056 30.825 28.738 0.051 0.000 1.198 58 Q HN 0.470 nan 8.270 nan 0.000 0.429 59 I N 3.037 123.578 120.570 -0.048 0.000 2.325 59 I HA 0.219 4.388 4.170 -0.000 0.000 0.291 59 I C 0.093 176.114 176.117 -0.160 0.000 1.019 59 I CA -0.144 61.059 61.300 -0.162 0.000 1.302 59 I CB 0.808 38.625 38.000 -0.304 0.000 1.401 59 I HN 0.519 nan 8.210 nan 0.000 0.485 60 K N 5.297 125.605 120.400 -0.154 0.000 2.307 60 K HA 0.549 4.869 4.320 -0.000 0.000 0.263 60 K C 0.411 176.913 176.600 -0.164 0.000 0.973 60 K CA 0.008 56.218 56.287 -0.130 0.000 0.846 60 K CB 1.326 33.777 32.500 -0.081 0.000 1.100 60 K HN 0.865 nan 8.250 nan 0.000 0.438 61 G N 2.296 110.997 108.800 -0.164 0.000 2.569 61 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.259 61 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.259 61 G C -0.632 174.129 174.900 -0.232 0.000 1.263 61 G CA -0.321 44.677 45.100 -0.170 0.000 0.928 61 G HN 0.564 nan 8.290 nan 0.000 0.572 62 T N 1.716 116.151 114.554 -0.198 0.000 2.749 62 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 62 T C 0.432 175.000 174.700 -0.219 0.000 0.936 62 T CA -0.172 61.800 62.100 -0.213 0.000 1.060 62 T CB 0.762 69.544 68.868 -0.143 0.000 0.904 62 T HN 0.506 nan 8.240 nan 0.000 0.500 63 I N 3.797 124.181 120.570 -0.310 0.000 2.307 63 I HA 0.226 4.395 4.170 -0.000 0.000 0.289 63 I C 0.282 176.366 176.117 -0.054 0.000 1.021 63 I CA -0.907 60.252 61.300 -0.234 0.000 1.224 63 I CB 1.023 38.748 38.000 -0.459 0.000 1.376 63 I HN 0.582 nan 8.210 nan 0.000 0.470 64 D N 6.864 127.255 120.400 -0.014 0.000 2.411 64 D HA 0.249 4.889 4.640 -0.000 0.000 0.225 64 D C 1.227 177.568 176.300 0.068 0.000 1.156 64 D CA -0.218 53.796 54.000 0.023 0.000 0.874 64 D CB 0.775 41.567 40.800 -0.014 0.000 1.034 64 D HN 0.429 nan 8.370 nan 0.000 0.502 65 I N 2.137 122.784 120.570 0.128 0.000 2.567 65 I HA -0.248 3.922 4.170 -0.000 0.000 0.257 65 I C 2.108 178.300 176.117 0.125 0.000 1.184 65 I CA 0.942 62.335 61.300 0.155 0.000 1.451 65 I CB -0.134 37.970 38.000 0.173 0.000 1.089 65 I HN 0.371 nan 8.210 nan 0.000 0.441 66 S N 0.413 116.147 115.700 0.056 0.000 2.561 66 S HA 0.082 4.552 4.470 -0.000 0.000 0.225 66 S C 1.786 176.328 174.600 -0.097 0.000 0.977 66 S CA 0.435 58.570 58.200 -0.109 0.000 0.926 66 S CB -0.070 62.870 63.200 -0.434 0.000 0.769 66 S HN 0.591 nan 8.310 nan 0.000 0.533 67 G N 0.777 109.557 108.800 -0.034 0.000 2.168 67 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.257 67 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.257 67 G C 1.150 176.015 174.900 -0.058 0.000 0.997 67 G CA 0.517 45.599 45.100 -0.030 0.000 0.708 67 G HN 1.875 nan 8.290 nan 0.000 0.520 68 G N -2.753 105.994 108.800 -0.087 0.000 2.175 68 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.244 68 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.244 68 G C 0.259 175.088 174.900 -0.119 0.000 0.982 68 G CA 0.796 45.842 45.100 -0.090 0.000 0.641 68 G HN 1.690 nan 8.290 nan 0.000 0.527 69 T N 3.108 117.566 114.554 -0.160 0.000 2.770 69 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 69 T C -2.264 172.247 174.700 -0.314 0.000 0.997 69 T CA -0.881 61.114 62.100 -0.174 0.000 0.949 69 T CB 2.212 71.007 68.868 -0.121 0.000 0.941 69 T HN 0.072 nan 8.240 nan 0.000 0.457 70 P HA 0.054 nan 4.420 nan 0.000 0.266 70 P C -0.651 176.459 177.300 -0.316 0.000 1.193 70 P CA -0.169 62.733 63.100 -0.329 0.000 0.770 70 P CB 0.209 31.818 31.700 -0.152 0.000 0.836 71 Y N 0.106 120.386 120.300 -0.033 0.000 2.465 71 Y HA 0.027 4.577 4.550 -0.000 0.000 0.331 71 Y C 2.236 178.136 175.900 -0.000 0.000 1.102 71 Y CA 0.085 58.165 58.100 -0.033 0.000 1.358 71 Y CB 0.093 38.518 38.460 -0.058 0.000 1.213 71 Y HN 0.433 nan 8.280 nan 0.000 0.525 72 T N -1.796 112.845 114.554 0.146 0.000 2.857 72 T HA -0.020 4.329 4.350 -0.000 0.000 0.266 72 T C 0.006 174.786 174.700 0.133 0.000 1.048 72 T CA 1.397 63.560 62.100 0.105 0.000 1.139 72 T CB -0.190 68.725 68.868 0.077 0.000 0.874 72 T HN 0.751 nan 8.240 nan 0.000 0.455 73 D N -1.494 119.003 120.400 0.163 0.000 2.779 73 D HA 0.251 4.891 4.640 -0.000 0.000 0.331 73 D C 0.340 176.778 176.300 0.231 0.000 1.331 73 D CA -0.983 53.136 54.000 0.199 0.000 0.866 73 D CB -0.192 40.718 40.800 0.183 0.000 1.409 73 D HN -0.099 nan 8.370 nan 0.000 0.486 74 F N 0.955 120.999 119.950 0.158 0.000 2.095 74 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 74 F C 2.305 178.204 175.800 0.166 0.000 1.104 74 F CA 2.713 60.837 58.000 0.208 0.000 1.232 74 F CB -0.454 38.664 39.000 0.197 0.000 0.987 74 F HN 0.489 nan 8.300 nan 0.000 0.475 75 A N -0.411 122.573 122.820 0.274 0.000 1.908 75 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 75 A C 1.949 179.519 177.584 -0.023 0.000 1.181 75 A CA 2.108 54.224 52.037 0.131 0.000 0.627 75 A CB -1.202 17.895 19.000 0.162 0.000 0.818 75 A HN 0.509 nan 8.150 nan 0.000 0.445 76 D N -1.071 119.334 120.400 0.009 0.000 2.117 76 D HA -0.187 4.453 4.640 -0.000 0.000 0.198 76 D C 2.117 178.323 176.300 -0.156 0.000 0.982 76 D CA 1.626 55.628 54.000 0.002 0.000 0.828 76 D CB -0.239 40.626 40.800 0.108 0.000 0.967 76 D HN 0.589 nan 8.370 nan 0.000 0.464 77 Q N 0.043 119.630 119.800 -0.355 0.000 2.079 77 Q HA -0.174 4.166 4.340 -0.000 0.000 0.200 77 Q C 2.109 177.451 176.000 -1.096 0.000 0.974 77 Q CA 1.426 56.617 55.803 -1.019 0.000 0.840 77 Q CB -0.037 28.160 28.738 -0.901 0.000 0.898 77 Q HN 0.161 nan 8.270 nan 0.000 0.430 78 K N -0.494 119.401 120.400 -0.842 0.000 2.057 78 K HA -0.123 4.196 4.320 -0.000 0.000 0.207 78 K C 1.855 178.182 176.600 -0.456 0.000 1.049 78 K CA 1.218 57.050 56.287 -0.759 0.000 0.931 78 K CB -0.210 32.088 32.500 -0.336 0.000 0.714 78 K HN 0.249 nan 8.250 nan 0.000 0.440 79 A N 1.067 123.711 122.820 -0.294 0.000 1.968 79 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 79 A C 1.892 179.376 177.584 -0.167 0.000 1.169 79 A CA 1.102 53.037 52.037 -0.170 0.000 0.638 79 A CB -0.168 18.781 19.000 -0.084 0.000 0.812 79 A HN 0.322 nan 8.150 nan 0.000 0.446 80 R N -0.846 119.531 120.500 -0.204 0.000 2.279 80 R HA 0.050 4.390 4.340 -0.000 0.000 0.195 80 R C 1.933 178.150 176.300 -0.139 0.000 0.905 80 R CA 0.937 56.978 56.100 -0.099 0.000 1.044 80 R CB 0.041 30.389 30.300 0.079 0.000 1.056 80 R HN 0.581 nan 8.270 nan 0.000 0.535 81 S N 0.243 115.707 115.700 -0.393 0.000 2.575 81 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 81 S C 0.533 174.932 174.600 -0.334 0.000 0.966 81 S CA -0.168 57.806 58.200 -0.377 0.000 0.911 81 S CB 0.383 63.139 63.200 -0.739 0.000 0.780 81 S HN -0.008 nan 8.310 nan 0.000 0.514 82 Q N 2.287 121.884 119.800 -0.338 0.000 2.456 82 Q HA 0.379 4.719 4.340 -0.000 0.000 0.234 82 Q C -0.813 175.101 176.000 -0.142 0.000 1.061 82 Q CA -0.212 55.454 55.803 -0.229 0.000 0.896 82 Q CB 0.715 29.319 28.738 -0.224 0.000 1.233 82 Q HN 0.411 nan 8.270 nan 0.000 0.506 83 I N 2.111 122.615 120.570 -0.110 0.000 2.301 83 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 83 I C 0.532 176.574 176.117 -0.124 0.000 1.046 83 I CA -0.346 60.890 61.300 -0.107 0.000 1.282 83 I CB -0.054 37.919 38.000 -0.045 0.000 1.409 83 I HN 0.259 nan 8.210 nan 0.000 0.484 84 N N 6.734 125.353 118.700 -0.135 0.000 2.488 84 N HA 0.313 5.053 4.740 -0.000 0.000 0.274 84 N C -0.576 174.841 175.510 -0.155 0.000 1.111 84 N CA -0.594 52.385 53.050 -0.119 0.000 0.974 84 N CB 1.546 39.976 38.487 -0.094 0.000 1.089 84 N HN 0.343 nan 8.380 nan 0.000 0.465 85 I N 4.273 124.775 120.570 -0.113 0.000 2.330 85 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 85 I C -1.814 174.261 176.117 -0.070 0.000 1.001 85 I CA -2.429 58.808 61.300 -0.105 0.000 1.193 85 I CB 0.640 38.608 38.000 -0.053 0.000 1.345 85 I HN 0.313 nan 8.210 nan 0.000 0.461 86 P HA 0.243 nan 4.420 nan 0.000 0.279 86 P C -0.358 176.929 177.300 -0.023 0.000 1.282 86 P CA -0.436 62.636 63.100 -0.047 0.000 0.788 86 P CB 0.986 32.653 31.700 -0.055 0.000 1.139 87 A N 0.751 123.561 122.820 -0.016 0.000 2.466 87 A HA 0.083 4.403 4.320 -0.000 0.000 0.238 87 A C 0.637 178.229 177.584 0.012 0.000 1.074 87 A CA -0.009 52.023 52.037 -0.008 0.000 0.774 87 A CB -1.134 17.860 19.000 -0.010 0.000 1.015 87 A HN 0.742 nan 8.150 nan 0.000 0.498 88 N N -0.055 118.660 118.700 0.024 0.000 2.696 88 N HA -0.130 4.610 4.740 -0.000 0.000 0.256 88 N C -0.593 174.952 175.510 0.058 0.000 1.031 88 N CA 1.568 54.645 53.050 0.045 0.000 0.730 88 N CB -1.567 36.943 38.487 0.039 0.000 0.894 88 N HN 0.709 nan 8.380 nan 0.000 0.544 89 T N 0.295 114.888 114.554 0.064 0.000 2.861 89 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 89 T C 0.171 174.930 174.700 0.097 0.000 1.003 89 T CA -0.336 61.809 62.100 0.075 0.000 0.977 89 T CB 2.308 71.205 68.868 0.049 0.000 0.996 89 T HN 0.025 nan 8.240 nan 0.000 0.448 90 T N 2.576 117.197 114.554 0.112 0.000 2.833 90 T HA 0.468 4.818 4.350 -0.000 0.000 0.297 90 T C -0.363 174.411 174.700 0.123 0.000 1.015 90 T CA -0.441 61.727 62.100 0.114 0.000 0.963 90 T CB 0.803 69.741 68.868 0.116 0.000 0.955 90 T HN 0.349 nan 8.240 nan 0.000 0.449 91 V N 5.655 125.640 119.914 0.117 0.000 2.350 91 V HA 0.548 4.668 4.120 -0.000 0.000 0.276 91 V C -0.122 176.026 176.094 0.089 0.000 1.028 91 V CA -0.716 61.676 62.300 0.154 0.000 0.860 91 V CB 1.057 33.005 31.823 0.208 0.000 0.990 91 V HN 0.796 nan 8.190 nan 0.000 0.453 92 I N 3.675 124.289 120.570 0.074 0.000 2.533 92 I HA 0.766 4.936 4.170 -0.000 0.000 0.290 92 I C 0.628 176.746 176.117 0.002 0.000 1.056 92 I CA -0.361 60.953 61.300 0.022 0.000 1.057 92 I CB 1.687 39.696 38.000 0.015 0.000 1.240 92 I HN 0.687 nan 8.210 nan 0.000 0.423 93 G N 7.377 116.163 108.800 -0.024 0.000 2.467 93 G HA2 0.475 4.434 3.960 -0.000 0.000 0.257 93 G HA3 0.475 4.434 3.960 -0.000 0.000 0.257 93 G C -0.717 174.148 174.900 -0.058 0.000 1.227 93 G CA -0.568 44.497 45.100 -0.058 0.000 0.835 93 G HN 0.567 nan 8.290 nan 0.000 0.556 94 L N 1.729 122.911 121.223 -0.069 0.000 2.325 94 L HA 0.583 4.922 4.340 -0.000 0.000 0.279 94 L C 1.291 178.120 176.870 -0.067 0.000 1.054 94 L CA 0.268 55.073 54.840 -0.059 0.000 0.804 94 L CB 1.121 43.148 42.059 -0.052 0.000 1.200 94 L HN 1.020 nan 8.230 nan 0.000 0.436 95 G N 1.990 110.754 108.800 -0.060 0.000 2.564 95 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.273 95 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.273 95 G C 0.570 175.431 174.900 -0.065 0.000 1.242 95 G CA 0.318 45.381 45.100 -0.061 0.000 0.951 95 G HN 0.827 nan 8.290 nan 0.000 0.564 96 T N -2.827 111.688 114.554 -0.064 0.000 3.054 96 T HA 0.341 4.691 4.350 -0.000 0.000 0.255 96 T C 0.975 175.632 174.700 -0.071 0.000 1.035 96 T CA 1.269 63.333 62.100 -0.060 0.000 0.941 96 T CB 0.276 69.113 68.868 -0.053 0.000 1.026 96 T HN 0.982 nan 8.240 nan 0.000 0.533 97 D N 1.139 121.485 120.400 -0.090 0.000 2.623 97 D HA 0.344 4.984 4.640 -0.000 0.000 0.252 97 D C 0.302 176.516 176.300 -0.145 0.000 1.294 97 D CA -0.600 53.328 54.000 -0.121 0.000 0.824 97 D CB -0.056 40.671 40.800 -0.122 0.000 1.070 97 D HN 0.425 nan 8.370 nan 0.000 0.487 98 A N 0.865 123.606 122.820 -0.132 0.000 2.451 98 A HA 0.418 4.738 4.320 -0.000 0.000 0.266 98 A C 0.188 177.653 177.584 -0.198 0.000 1.119 98 A CA -0.056 51.865 52.037 -0.194 0.000 0.786 98 A CB 0.275 19.177 19.000 -0.163 0.000 1.061 98 A HN 0.274 nan 8.150 nan 0.000 0.503 99 K N 2.315 122.523 120.400 -0.320 0.000 2.527 99 K HA 0.637 4.957 4.320 -0.000 0.000 0.260 99 K C -1.977 174.385 176.600 -0.396 0.000 0.937 99 K CA -0.579 55.578 56.287 -0.217 0.000 0.826 99 K CB 1.270 33.666 32.500 -0.173 0.000 1.359 99 K HN 0.474 nan 8.250 nan 0.000 0.434 100 F N 4.094 124.055 119.950 0.018 0.000 2.482 100 F HA 0.529 5.056 4.527 -0.000 0.000 0.331 100 F C 0.078 175.909 175.800 0.052 0.000 1.115 100 F CA -0.721 57.273 58.000 -0.010 0.000 0.955 100 F CB 1.547 40.530 39.000 -0.028 0.000 1.136 100 F HN 0.369 nan 8.300 nan 0.000 0.452 101 I N -0.310 120.390 120.570 0.216 0.000 2.828 101 I HA 0.556 4.726 4.170 -0.000 0.000 0.302 101 I C -0.338 175.874 176.117 0.159 0.000 1.101 101 I CA -1.077 60.324 61.300 0.169 0.000 1.031 101 I CB 2.167 40.227 38.000 0.100 0.000 1.231 101 I HN 0.605 nan 8.210 nan 0.000 0.427 102 N N 1.918 120.714 118.700 0.160 0.000 2.741 102 N HA -0.137 4.602 4.740 -0.000 0.000 0.250 102 N C -0.154 175.475 175.510 0.197 0.000 1.115 102 N CA 1.247 54.411 53.050 0.189 0.000 0.724 102 N CB -1.317 37.256 38.487 0.143 0.000 1.090 102 N HN 1.214 nan 8.380 nan 0.000 0.558 103 G N -2.040 106.833 108.800 0.122 0.000 2.619 103 G HA2 0.667 4.626 3.960 -0.000 0.000 0.305 103 G HA3 0.667 4.626 3.960 -0.000 0.000 0.305 103 G C -1.517 173.381 174.900 -0.003 0.000 1.330 103 G CA -0.145 44.968 45.100 0.022 0.000 0.789 103 G HN 0.086 nan 8.290 nan 0.000 0.487 104 S N -0.625 115.037 115.700 -0.063 0.000 2.526 104 S HA 0.651 5.120 4.470 -0.000 0.000 0.293 104 S C -0.639 173.902 174.600 -0.098 0.000 1.092 104 S CA -0.571 57.598 58.200 -0.051 0.000 0.980 104 S CB 1.623 64.823 63.200 0.001 0.000 1.048 104 S HN 0.531 nan 8.310 nan 0.000 0.483 105 L N 3.284 124.432 121.223 -0.124 0.000 2.264 105 L HA 0.504 4.843 4.340 -0.000 0.000 0.289 105 L C -0.875 175.947 176.870 -0.081 0.000 1.044 105 L CA -0.634 54.119 54.840 -0.145 0.000 0.807 105 L CB 0.591 42.517 42.059 -0.221 0.000 1.192 105 L HN 0.439 nan 8.230 nan 0.000 0.425 106 I N 5.325 125.854 120.570 -0.069 0.000 2.362 106 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 106 I C 0.112 176.204 176.117 -0.041 0.000 0.994 106 I CA -0.401 60.873 61.300 -0.044 0.000 1.158 106 I CB 1.829 39.806 38.000 -0.038 0.000 1.315 106 I HN 0.501 nan 8.210 nan 0.000 0.451 107 I N 5.173 125.728 120.570 -0.024 0.000 2.361 107 I HA 0.192 4.362 4.170 -0.000 0.000 0.282 107 I C -0.126 175.986 176.117 -0.008 0.000 1.075 107 I CA -0.262 61.028 61.300 -0.016 0.000 1.205 107 I CB 0.779 38.778 38.000 -0.001 0.000 1.406 107 I HN 0.423 nan 8.210 nan 0.000 0.481 108 D N 4.792 125.183 120.400 -0.014 0.000 2.329 108 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 108 D C 1.019 177.319 176.300 0.000 0.000 1.088 108 D CA -0.294 53.701 54.000 -0.007 0.000 0.835 108 D CB 2.137 42.929 40.800 -0.014 0.000 1.078 108 D HN 0.621 nan 8.370 nan 0.000 0.495 109 G N 2.559 111.369 108.800 0.016 0.000 3.026 109 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.208 109 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.208 109 G C 1.334 176.254 174.900 0.034 0.000 1.169 109 G CA 0.235 45.355 45.100 0.033 0.000 0.788 109 G HN 0.495 nan 8.290 nan 0.000 0.533 110 T N 1.573 116.138 114.554 0.018 0.000 2.720 110 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 110 T C 1.955 176.665 174.700 0.018 0.000 1.037 110 T CA 1.699 63.809 62.100 0.017 0.000 1.144 110 T CB -0.178 68.694 68.868 0.007 0.000 0.864 110 T HN 0.629 nan 8.240 nan 0.000 0.444 111 D N 0.137 120.543 120.400 0.011 0.000 2.319 111 D HA 0.231 4.871 4.640 -0.000 0.000 0.230 111 D C 1.339 177.649 176.300 0.018 0.000 1.094 111 D CA 0.634 54.640 54.000 0.009 0.000 0.856 111 D CB -0.625 40.174 40.800 -0.002 0.000 0.915 111 D HN 0.476 nan 8.370 nan 0.000 0.517 112 G N -0.358 108.460 108.800 0.031 0.000 2.175 112 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 112 G C 0.438 175.350 174.900 0.019 0.000 0.982 112 G CA 0.102 45.230 45.100 0.047 0.000 0.641 112 G HN 0.431 nan 8.290 nan 0.000 0.527 113 T N 2.413 116.966 114.554 -0.002 0.000 2.891 113 T HA 0.384 4.734 4.350 -0.000 0.000 0.296 113 T C 0.471 175.110 174.700 -0.101 0.000 1.025 113 T CA 1.122 63.202 62.100 -0.033 0.000 1.149 113 T CB 0.262 69.115 68.868 -0.024 0.000 1.007 113 T HN 1.085 nan 8.240 nan 0.000 0.528 114 N N 2.626 121.242 118.700 -0.140 0.000 3.185 114 N HA 0.131 4.871 4.740 -0.000 0.000 0.238 114 N C -1.013 174.438 175.510 -0.098 0.000 1.451 114 N CA -0.838 52.040 53.050 -0.286 0.000 0.888 114 N CB 0.982 39.040 38.487 -0.714 0.000 1.413 114 N HN 0.771 nan 8.380 nan 0.000 0.511 115 N N -0.303 118.389 118.700 -0.012 0.000 2.663 115 N HA -0.169 4.571 4.740 -0.000 0.000 0.263 115 N C -1.740 173.826 175.510 0.092 0.000 1.109 115 N CA 0.125 53.223 53.050 0.080 0.000 0.701 115 N CB -0.592 37.919 38.487 0.040 0.000 0.879 115 N HN 0.389 nan 8.380 nan 0.000 0.550 116 V N 3.522 123.508 119.914 0.119 0.000 2.604 116 V HA 0.606 4.725 4.120 -0.000 0.000 0.305 116 V C 0.385 176.575 176.094 0.159 0.000 1.043 116 V CA -0.559 61.807 62.300 0.110 0.000 0.888 116 V CB 1.994 33.857 31.823 0.067 0.000 0.995 116 V HN 0.219 nan 8.190 nan 0.000 0.429 117 I N 5.436 126.093 120.570 0.146 0.000 2.418 117 I HA 0.487 4.657 4.170 -0.000 0.000 0.287 117 I C -1.079 175.056 176.117 0.031 0.000 1.008 117 I CA -0.511 60.872 61.300 0.139 0.000 1.104 117 I CB 1.843 39.975 38.000 0.219 0.000 1.264 117 I HN 0.318 nan 8.210 nan 0.000 0.438 118 I N 6.540 127.076 120.570 -0.057 0.000 2.389 118 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 118 I C -0.234 175.779 176.117 -0.173 0.000 0.999 118 I CA -0.463 60.798 61.300 -0.065 0.000 1.129 118 I CB 1.514 39.482 38.000 -0.054 0.000 1.288 118 I HN 0.643 nan 8.210 nan 0.000 0.444 119 R N 4.264 124.688 120.500 -0.127 0.000 2.668 119 R HA 0.312 4.652 4.340 -0.000 0.000 0.272 119 R C -0.109 176.141 176.300 -0.084 0.000 1.019 119 R CA -0.595 55.396 56.100 -0.181 0.000 0.894 119 R CB 1.178 31.321 30.300 -0.262 0.000 1.228 119 R HN 0.599 nan 8.270 nan 0.000 0.460 120 N N 0.836 119.496 118.700 -0.066 0.000 2.727 120 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 120 N C -1.394 174.108 175.510 -0.013 0.000 1.048 120 N CA 1.320 54.348 53.050 -0.036 0.000 0.714 120 N CB -0.615 37.830 38.487 -0.071 0.000 0.959 120 N HN 0.334 nan 8.380 nan 0.000 0.544 121 V N -2.677 117.248 119.914 0.017 0.000 2.962 121 V HA 0.674 4.794 4.120 -0.000 0.000 0.313 121 V C -0.381 175.783 176.094 0.116 0.000 1.099 121 V CA -1.199 61.144 62.300 0.070 0.000 0.971 121 V CB 1.873 33.803 31.823 0.178 0.000 1.028 121 V HN 0.157 nan 8.190 nan 0.000 0.430 122 Y N 3.427 123.727 120.300 -0.001 0.000 2.330 122 Y HA 0.795 5.345 4.550 -0.000 0.000 0.336 122 Y C -0.411 175.531 175.900 0.070 0.000 1.036 122 Y CA -0.830 57.271 58.100 0.001 0.000 1.125 122 Y CB 1.518 39.958 38.460 -0.032 0.000 1.194 122 Y HN 0.707 nan 8.280 nan 0.000 0.469 123 I N 6.724 127.296 120.570 0.003 0.000 2.411 123 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 123 I C -0.733 175.381 176.117 -0.006 0.000 1.012 123 I CA -0.732 60.636 61.300 0.115 0.000 1.119 123 I CB 1.743 39.753 38.000 0.017 0.000 1.261 123 I HN 0.584 nan 8.210 nan 0.000 0.448 124 Q N 5.373 125.312 119.800 0.231 0.000 2.288 124 Q HA 0.232 4.571 4.340 -0.000 0.000 0.258 124 Q C 0.066 176.153 176.000 0.144 0.000 0.957 124 Q CA -0.590 55.347 55.803 0.224 0.000 0.919 124 Q CB 1.101 30.045 28.738 0.343 0.000 1.185 124 Q HN 0.737 nan 8.270 nan 0.000 0.408 125 T N 3.161 117.767 114.554 0.086 0.000 2.934 125 T HA 0.210 4.560 4.350 -0.000 0.000 0.306 125 T C -2.154 172.710 174.700 0.274 0.000 1.042 125 T CA -1.206 60.966 62.100 0.120 0.000 1.145 125 T CB 0.414 69.303 68.868 0.035 0.000 0.982 125 T HN 0.478 nan 8.240 nan 0.000 0.544 126 P HA 0.346 nan 4.420 nan 0.000 0.276 126 P C -0.640 176.868 177.300 0.346 0.000 1.244 126 P CA -0.736 62.529 63.100 0.273 0.000 0.801 126 P CB 0.665 32.486 31.700 0.203 0.000 1.006 127 I N 2.184 122.892 120.570 0.231 0.000 2.330 127 I HA 0.149 4.318 4.170 -0.000 0.000 0.289 127 I C 0.577 176.788 176.117 0.156 0.000 1.001 127 I CA -0.527 60.844 61.300 0.117 0.000 1.193 127 I CB 0.553 38.490 38.000 -0.105 0.000 1.345 127 I HN 0.325 nan 8.210 nan 0.000 0.461 128 D N 6.154 126.663 120.400 0.180 0.000 2.346 128 D HA 0.019 4.659 4.640 -0.000 0.000 0.260 128 D C 1.256 177.624 176.300 0.112 0.000 1.252 128 D CA -0.058 54.090 54.000 0.247 0.000 0.895 128 D CB 1.375 42.283 40.800 0.180 0.000 1.097 128 D HN 0.411 nan 8.370 nan 0.000 0.489 129 V N 1.616 121.637 119.914 0.179 0.000 3.141 129 V HA 0.085 4.205 4.120 -0.000 0.000 0.265 129 V C 0.753 176.946 176.094 0.165 0.000 1.126 129 V CA 0.824 63.212 62.300 0.147 0.000 1.141 129 V CB -0.451 31.483 31.823 0.185 0.000 0.743 129 V HN 0.602 nan 8.190 nan 0.000 0.492 130 E N 0.899 121.224 120.200 0.208 0.000 3.284 130 E HA 0.361 4.711 4.350 -0.000 0.000 0.277 130 E C -2.844 173.894 176.600 0.230 0.000 1.218 130 E CA -1.890 54.654 56.400 0.241 0.000 0.925 130 E CB 1.358 31.258 29.700 0.333 0.000 1.409 130 E HN 0.381 nan 8.360 nan 0.000 0.388 131 P HA -0.044 nan 4.420 nan 0.000 0.268 131 P C -0.854 176.621 177.300 0.292 0.000 1.208 131 P CA 0.307 63.407 63.100 0.000 0.000 0.777 131 P CB 0.337 31.822 31.700 -0.357 0.000 0.875 132 H N 0.931 120.111 119.070 0.182 0.000 2.463 132 H HA 0.332 4.887 4.556 -0.000 0.000 0.332 132 H C -1.101 174.311 175.328 0.141 0.000 1.127 132 H CA -0.650 55.488 56.048 0.151 0.000 1.238 132 H CB 0.381 30.108 29.762 -0.057 0.000 1.478 132 H HN 0.377 nan 8.280 nan 0.000 0.499 133 Y N 1.325 121.589 120.300 -0.060 0.000 2.323 133 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 133 Y C -0.513 175.244 175.900 -0.237 0.000 1.092 133 Y CA -0.576 57.266 58.100 -0.430 0.000 1.150 133 Y CB 1.253 39.189 38.460 -0.874 0.000 1.200 133 Y HN 0.691 nan 8.280 nan 0.000 0.472 134 E N 4.350 124.179 120.200 -0.619 0.000 2.255 134 E HA 0.308 4.658 4.350 -0.000 0.000 0.256 134 E C -0.727 175.625 176.600 -0.412 0.000 0.887 134 E CA -0.905 55.313 56.400 -0.303 0.000 0.782 134 E CB 0.999 30.575 29.700 -0.207 0.000 1.214 134 E HN 0.712 nan 8.360 nan 0.000 0.417 135 K N 1.385 121.757 120.400 -0.046 0.000 2.511 135 K HA 0.163 4.483 4.320 -0.000 0.000 0.277 135 K C 1.041 177.592 176.600 -0.082 0.000 1.025 135 K CA 0.760 57.078 56.287 0.053 0.000 1.112 135 K CB -0.675 31.877 32.500 0.086 0.000 0.859 135 K HN 0.948 nan 8.250 nan 0.000 0.485 136 G N 0.734 109.480 108.800 -0.090 0.000 2.143 136 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.248 136 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.248 136 G C 0.425 175.244 174.900 -0.136 0.000 0.991 136 G CA 0.845 45.893 45.100 -0.086 0.000 0.689 136 G HN 1.037 nan 8.290 nan 0.000 0.522 137 D N -1.451 118.798 120.400 -0.252 0.000 2.368 137 D HA 0.401 5.040 4.640 -0.000 0.000 0.305 137 D C 1.509 177.597 176.300 -0.352 0.000 1.143 137 D CA 2.034 55.888 54.000 -0.244 0.000 0.847 137 D CB 0.071 40.744 40.800 -0.211 0.000 1.357 137 D HN 1.566 nan 8.370 nan 0.000 0.526 138 G N 0.373 108.791 108.800 -0.636 0.000 2.593 138 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 138 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 138 G C -0.561 173.833 174.900 -0.844 0.000 1.312 138 G CA -0.219 44.435 45.100 -0.744 0.000 0.896 138 G HN 0.122 nan 8.290 nan 0.000 0.574 139 W N 1.105 122.226 121.300 -0.298 0.000 2.272 139 W HA 0.605 5.265 4.660 -0.000 0.000 0.318 139 W C 0.290 176.596 176.519 -0.355 0.000 1.255 139 W CA -0.210 56.982 57.345 -0.256 0.000 1.200 139 W CB 0.858 30.246 29.460 -0.120 0.000 1.170 139 W HN 0.638 nan 8.180 nan 0.000 0.549 140 N N 1.720 120.247 118.700 -0.287 0.000 2.258 140 N HA 0.670 5.410 4.740 -0.000 0.000 0.299 140 N C -0.937 174.245 175.510 -0.547 0.000 1.047 140 N CA -0.788 51.993 53.050 -0.448 0.000 0.814 140 N CB 1.748 39.908 38.487 -0.544 0.000 1.413 140 N HN 0.419 nan 8.380 nan 0.000 0.478 141 A N 0.399 123.082 122.820 -0.229 0.000 2.282 141 A HA 0.472 4.792 4.320 -0.000 0.000 0.319 141 A C 0.754 178.322 177.584 -0.027 0.000 1.121 141 A CA -0.177 51.802 52.037 -0.096 0.000 0.836 141 A CB 0.897 19.894 19.000 -0.005 0.000 1.146 141 A HN 0.807 nan 8.150 nan 0.000 0.494 142 E N 0.082 120.172 120.200 -0.183 0.000 2.244 142 E HA 0.107 4.457 4.350 -0.000 0.000 0.196 142 E C -0.551 175.694 176.600 -0.592 0.000 0.939 142 E CA 0.264 56.358 56.400 -0.511 0.000 0.884 142 E CB 0.028 29.126 29.700 -1.003 0.000 0.850 142 E HN 0.708 nan 8.360 nan 0.000 0.481 143 W N 2.425 123.788 121.300 0.106 0.000 2.365 143 W HA 0.348 5.008 4.660 -0.000 0.000 0.316 143 W C -0.114 176.451 176.519 0.076 0.000 1.164 143 W CA -1.091 56.284 57.345 0.049 0.000 1.204 143 W CB 0.628 30.079 29.460 -0.015 0.000 1.213 143 W HN -0.036 nan 8.180 nan 0.000 0.539 144 D N 0.626 121.185 120.400 0.264 0.000 2.569 144 D HA 0.571 5.211 4.640 -0.000 0.000 0.266 144 D C 0.667 177.027 176.300 0.100 0.000 1.164 144 D CA -0.714 53.374 54.000 0.146 0.000 1.071 144 D CB 0.616 41.465 40.800 0.081 0.000 1.183 144 D HN 0.317 nan 8.370 nan 0.000 0.613 145 A N -0.724 122.102 122.820 0.010 0.000 1.943 145 A HA 0.223 4.543 4.320 -0.000 0.000 0.213 145 A C 0.928 178.486 177.584 -0.044 0.000 1.181 145 A CA 0.638 52.661 52.037 -0.024 0.000 0.653 145 A CB -0.325 18.620 19.000 -0.090 0.000 0.833 145 A HN 0.581 nan 8.150 nan 0.000 0.451 146 M N -0.507 119.069 119.600 -0.041 0.000 2.371 146 M HA 0.469 4.949 4.480 -0.000 0.000 0.287 146 M C -2.355 173.936 176.300 -0.015 0.000 1.149 146 M CA -0.619 54.655 55.300 -0.043 0.000 0.929 146 M CB 2.021 34.583 32.600 -0.063 0.000 1.683 146 M HN 0.185 nan 8.290 nan 0.000 0.470 147 N N 4.403 123.099 118.700 -0.008 0.000 2.352 147 N HA 0.588 5.328 4.740 -0.000 0.000 0.291 147 N C -2.102 173.408 175.510 0.000 0.000 1.040 147 N CA -0.405 52.648 53.050 0.004 0.000 0.864 147 N CB 1.742 40.240 38.487 0.020 0.000 1.440 147 N HN 0.710 nan 8.380 nan 0.000 0.483 148 I N 2.230 122.804 120.570 0.006 0.000 2.354 148 I HA 0.359 4.529 4.170 -0.000 0.000 0.286 148 I C 0.193 176.314 176.117 0.008 0.000 1.007 148 I CA -0.383 60.925 61.300 0.013 0.000 1.167 148 I CB 1.584 39.602 38.000 0.029 0.000 1.320 148 I HN 0.426 nan 8.210 nan 0.000 0.458 149 T N 3.637 118.193 114.554 0.003 0.000 2.778 149 T HA 0.322 4.672 4.350 -0.000 0.000 0.293 149 T C -0.347 174.355 174.700 0.002 0.000 1.144 149 T CA -0.498 61.595 62.100 -0.012 0.000 1.010 149 T CB 1.007 69.852 68.868 -0.037 0.000 1.325 149 T HN 0.639 nan 8.240 nan 0.000 0.515 150 N N 0.963 119.658 118.700 -0.009 0.000 2.705 150 N HA -0.205 4.535 4.740 -0.000 0.000 0.255 150 N C 0.847 176.380 175.510 0.038 0.000 1.008 150 N CA 1.736 54.790 53.050 0.007 0.000 0.742 150 N CB -1.548 36.941 38.487 0.002 0.000 0.906 150 N HN 1.469 nan 8.380 nan 0.000 0.541 151 G N -2.179 106.653 108.800 0.053 0.000 2.162 151 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.260 151 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.260 151 G C 0.383 175.392 174.900 0.181 0.000 0.976 151 G CA 0.908 46.071 45.100 0.104 0.000 0.655 151 G HN 1.222 nan 8.290 nan 0.000 0.533 152 A N 0.255 123.147 122.820 0.119 0.000 2.498 152 A HA 0.614 4.934 4.320 -0.000 0.000 0.239 152 A C 0.388 178.084 177.584 0.188 0.000 1.068 152 A CA 1.158 53.255 52.037 0.099 0.000 0.766 152 A CB 0.055 19.082 19.000 0.045 0.000 1.003 152 A HN 2.082 nan 8.150 nan 0.000 0.497 153 H N -1.985 117.176 119.070 0.151 0.000 3.008 153 H HA 0.653 5.209 4.556 -0.000 0.000 0.354 153 H C -0.505 174.985 175.328 0.271 0.000 1.252 153 H CA -0.713 55.454 56.048 0.199 0.000 1.117 153 H CB 0.588 30.521 29.762 0.286 0.000 1.857 153 H HN 0.752 nan 8.280 nan 0.000 0.547 154 H N -0.395 118.883 119.070 0.347 0.000 2.935 154 H HA -0.077 4.479 4.556 -0.000 0.000 0.341 154 H C -1.261 174.172 175.328 0.176 0.000 1.161 154 H CA 0.774 56.973 56.048 0.251 0.000 1.135 154 H CB -1.361 28.515 29.762 0.190 0.000 1.605 154 H HN 0.498 nan 8.280 nan 0.000 0.409 155 V N 2.325 122.385 119.914 0.243 0.000 2.588 155 V HA 0.309 4.429 4.120 -0.000 0.000 0.304 155 V C -0.229 176.050 176.094 0.309 0.000 1.042 155 V CA -0.778 61.657 62.300 0.225 0.000 0.877 155 V CB 2.574 34.486 31.823 0.148 0.000 0.996 155 V HN 0.497 nan 8.190 nan 0.000 0.425 156 W N 6.865 128.212 121.300 0.079 0.000 2.475 156 W HA 0.743 5.403 4.660 -0.000 0.000 0.320 156 W C -1.207 175.325 176.519 0.021 0.000 1.022 156 W CA -1.503 55.875 57.345 0.055 0.000 1.240 156 W CB 1.222 30.726 29.460 0.074 0.000 1.328 156 W HN 0.419 nan 8.180 nan 0.000 0.439 157 I N 6.227 126.733 120.570 -0.107 0.000 2.330 157 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 157 I C -0.661 175.142 176.117 -0.523 0.000 1.001 157 I CA -0.375 60.755 61.300 -0.283 0.000 1.193 157 I CB 1.357 39.278 38.000 -0.131 0.000 1.345 157 I HN 0.320 nan 8.210 nan 0.000 0.461 158 D N 4.732 124.715 120.400 -0.696 0.000 2.879 158 D HA 0.307 4.947 4.640 -0.000 0.000 0.236 158 D C -0.038 176.061 176.300 -0.335 0.000 1.171 158 D CA -0.155 53.451 54.000 -0.657 0.000 0.868 158 D CB 0.871 40.979 40.800 -1.153 0.000 1.598 158 D HN 0.486 nan 8.370 nan 0.000 0.497 159 H N 1.065 119.960 119.070 -0.291 0.000 2.692 159 H HA -0.125 4.431 4.556 -0.000 0.000 0.316 159 H C -0.902 174.312 175.328 -0.189 0.000 1.176 159 H CA 0.578 56.501 56.048 -0.208 0.000 1.142 159 H CB -1.273 28.389 29.762 -0.167 0.000 1.475 159 H HN 0.079 nan 8.280 nan 0.000 0.423 160 V N 0.999 120.819 119.914 -0.156 0.000 2.581 160 V HA 0.362 4.482 4.120 -0.000 0.000 0.303 160 V C 0.761 176.747 176.094 -0.180 0.000 1.041 160 V CA -0.353 61.865 62.300 -0.138 0.000 0.907 160 V CB 2.372 34.100 31.823 -0.158 0.000 0.994 160 V HN 0.305 nan 8.190 nan 0.000 0.442 161 T N 5.641 120.084 114.554 -0.184 0.000 2.807 161 T HA 0.680 5.030 4.350 -0.000 0.000 0.279 161 T C -0.547 173.873 174.700 -0.468 0.000 0.993 161 T CA -0.148 61.766 62.100 -0.310 0.000 0.970 161 T CB 0.942 69.641 68.868 -0.282 0.000 0.950 161 T HN 0.379 nan 8.240 nan 0.000 0.441 162 I N 2.433 122.740 120.570 -0.438 0.000 2.436 162 I HA 0.644 4.814 4.170 -0.000 0.000 0.289 162 I C -0.119 175.741 176.117 -0.428 0.000 1.010 162 I CA -0.520 60.528 61.300 -0.421 0.000 1.098 162 I CB 1.941 39.765 38.000 -0.294 0.000 1.266 162 I HN 0.552 nan 8.210 nan 0.000 0.434 163 S N 3.122 118.566 115.700 -0.427 0.000 2.570 163 S HA 0.296 4.766 4.470 -0.000 0.000 0.270 163 S C -0.204 174.331 174.600 -0.108 0.000 1.149 163 S CA -0.576 57.467 58.200 -0.262 0.000 0.837 163 S CB 1.712 64.777 63.200 -0.225 0.000 1.124 163 S HN 0.615 nan 8.310 nan 0.000 0.465 164 D N 1.898 122.258 120.400 -0.066 0.000 2.312 164 D HA 0.184 4.824 4.640 -0.000 0.000 0.211 164 D C 1.602 178.012 176.300 0.183 0.000 0.964 164 D CA 1.616 55.620 54.000 0.007 0.000 0.877 164 D CB -0.509 40.266 40.800 -0.042 0.000 0.924 164 D HN 0.906 nan 8.370 nan 0.000 0.515 165 G N 1.922 110.825 108.800 0.172 0.000 2.629 165 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.313 165 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.313 165 G C 0.862 175.882 174.900 0.199 0.000 1.217 165 G CA 0.818 46.062 45.100 0.239 0.000 0.994 165 G HN 0.431 nan 8.290 nan 0.000 0.549 166 N N 0.831 119.657 118.700 0.209 0.000 2.521 166 N HA 0.210 4.950 4.740 -0.000 0.000 0.188 166 N C 0.446 176.125 175.510 0.282 0.000 1.146 166 N CA 1.295 54.460 53.050 0.192 0.000 0.893 166 N CB 0.068 38.647 38.487 0.152 0.000 0.975 166 N HN 0.601 nan 8.380 nan 0.000 0.451 167 F N 1.791 121.840 119.950 0.165 0.000 2.646 167 F HA 0.370 4.896 4.527 -0.000 0.000 0.364 167 F C -0.386 175.566 175.800 0.252 0.000 1.137 167 F CA -0.824 57.282 58.000 0.176 0.000 1.085 167 F CB 0.695 39.807 39.000 0.187 0.000 1.331 167 F HN -0.053 nan 8.300 nan 0.000 0.472 168 T N 0.385 114.820 114.554 -0.197 0.000 2.934 168 T HA 0.244 4.594 4.350 -0.000 0.000 0.283 168 T C 0.784 175.172 174.700 -0.521 0.000 1.005 168 T CA -0.682 61.350 62.100 -0.113 0.000 1.041 168 T CB 1.338 70.206 68.868 -0.000 0.000 1.042 168 T HN 0.340 nan 8.240 nan 0.000 0.505 169 D N 0.851 120.952 120.400 -0.499 0.000 2.265 169 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 169 D C 1.642 177.471 176.300 -0.786 0.000 0.977 169 D CA 1.066 54.448 54.000 -1.030 0.000 0.871 169 D CB -0.194 40.152 40.800 -0.757 0.000 0.925 169 D HN 0.793 nan 8.370 nan 0.000 0.485 170 D N -0.489 119.597 120.400 -0.523 0.000 2.363 170 D HA -0.110 4.530 4.640 -0.000 0.000 0.226 170 D C 1.373 177.515 176.300 -0.264 0.000 1.020 170 D CA 0.225 54.034 54.000 -0.318 0.000 0.892 170 D CB -0.359 40.296 40.800 -0.240 0.000 0.900 170 D HN 0.276 nan 8.370 nan 0.000 0.531 171 M N -0.622 118.721 119.600 -0.428 0.000 2.371 171 M HA 0.106 4.586 4.480 -0.000 0.000 0.246 171 M C -0.432 175.795 176.300 -0.121 0.000 1.103 171 M CA -0.412 54.681 55.300 -0.344 0.000 1.010 171 M CB 0.286 32.508 32.600 -0.630 0.000 1.457 171 M HN -0.219 nan 8.290 nan 0.000 0.486 172 Y N 2.056 122.269 120.300 -0.145 0.000 2.597 172 Y HA 0.057 4.606 4.550 -0.000 0.000 0.336 172 Y C 1.485 177.435 175.900 0.082 0.000 1.216 172 Y CA -0.538 57.589 58.100 0.045 0.000 1.463 172 Y CB -0.061 38.420 38.460 0.034 0.000 1.303 172 Y HN 0.197 nan 8.280 nan 0.000 0.576 173 T N -1.068 113.667 114.554 0.303 0.000 2.849 173 T HA 0.619 4.969 4.350 -0.000 0.000 0.276 173 T C -0.143 174.617 174.700 0.100 0.000 0.971 173 T CA -0.857 61.333 62.100 0.150 0.000 0.949 173 T CB 1.184 70.101 68.868 0.083 0.000 1.093 173 T HN 0.467 nan 8.240 nan 0.000 0.545 174 T N 0.930 115.496 114.554 0.020 0.000 2.863 174 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 174 T C -0.870 173.779 174.700 -0.083 0.000 1.009 174 T CA -0.802 61.312 62.100 0.024 0.000 0.989 174 T CB 1.491 70.395 68.868 0.060 0.000 1.004 174 T HN 0.739 nan 8.240 nan 0.000 0.455 175 K N 1.953 122.326 120.400 -0.044 0.000 2.507 175 K HA 0.332 4.652 4.320 -0.000 0.000 0.251 175 K C -0.983 175.783 176.600 0.276 0.000 0.943 175 K CA -0.550 55.690 56.287 -0.080 0.000 0.794 175 K CB 0.895 33.046 32.500 -0.582 0.000 1.188 175 K HN 0.590 nan 8.250 nan 0.000 0.428 176 D N 3.261 123.762 120.400 0.169 0.000 2.772 176 D HA -0.181 4.459 4.640 -0.000 0.000 0.233 176 D C 0.556 176.960 176.300 0.173 0.000 1.143 176 D CA 1.783 55.885 54.000 0.170 0.000 0.700 176 D CB -1.157 39.764 40.800 0.203 0.000 1.076 176 D HN 1.115 nan 8.370 nan 0.000 0.430 177 G N -0.238 108.650 108.800 0.145 0.000 2.155 177 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 177 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 177 G C 0.045 175.049 174.900 0.172 0.000 0.983 177 G CA 0.816 45.992 45.100 0.127 0.000 0.676 177 G HN 0.521 nan 8.290 nan 0.000 0.528 178 E N -0.327 120.040 120.200 0.278 0.000 2.340 178 E HA 0.463 4.813 4.350 -0.000 0.000 0.273 178 E C -0.331 176.489 176.600 0.366 0.000 0.891 178 E CA -0.704 55.888 56.400 0.320 0.000 0.757 178 E CB 1.316 31.236 29.700 0.367 0.000 1.231 178 E HN 0.084 nan 8.360 nan 0.000 0.439 179 T N 1.861 116.574 114.554 0.265 0.000 2.831 179 T HA -0.088 4.262 4.350 -0.000 0.000 0.291 179 T C -0.296 174.525 174.700 0.202 0.000 0.981 179 T CA 0.515 62.732 62.100 0.195 0.000 1.174 179 T CB -0.165 68.793 68.868 0.149 0.000 0.929 179 T HN 0.342 nan 8.240 nan 0.000 0.532 180 Y N 4.539 124.731 120.300 -0.179 0.000 2.570 180 Y HA 0.290 4.840 4.550 -0.000 0.000 0.336 180 Y C 0.242 175.790 175.900 -0.587 0.000 1.284 180 Y CA -0.951 56.862 58.100 -0.478 0.000 1.761 180 Y CB -0.086 38.069 38.460 -0.508 0.000 1.724 180 Y HN 0.363 nan 8.280 nan 0.000 0.455 181 V N 5.964 125.543 119.914 -0.559 0.000 2.493 181 V HA -0.122 3.998 4.120 -0.000 0.000 0.292 181 V C 0.545 176.244 176.094 -0.659 0.000 1.016 181 V CA 0.885 62.685 62.300 -0.834 0.000 1.097 181 V CB 1.035 32.670 31.823 -0.314 0.000 0.947 181 V HN 0.771 nan 8.190 nan 0.000 0.479 182 Q N 2.268 121.705 119.800 -0.605 0.000 2.217 182 Q HA 0.228 4.568 4.340 -0.000 0.000 0.217 182 Q C -0.141 175.881 176.000 0.037 0.000 0.844 182 Q CA 0.024 55.691 55.803 -0.227 0.000 0.957 182 Q CB 0.703 29.345 28.738 -0.159 0.000 1.127 182 Q HN 0.861 nan 8.270 nan 0.000 0.503 183 H N -0.130 119.123 119.070 0.305 0.000 2.457 183 H HA 0.177 4.733 4.556 -0.000 0.000 0.335 183 H C -0.404 175.063 175.328 0.231 0.000 1.115 183 H CA -0.641 55.613 56.048 0.343 0.000 1.219 183 H CB 1.846 31.862 29.762 0.423 0.000 1.471 183 H HN 0.066 nan 8.280 nan 0.000 0.491 184 D N 1.494 122.122 120.400 0.381 0.000 2.463 184 D HA 0.295 4.935 4.640 -0.000 0.000 0.247 184 D C 0.775 177.273 176.300 0.331 0.000 1.240 184 D CA -0.253 53.892 54.000 0.243 0.000 1.151 184 D CB 0.334 41.223 40.800 0.148 0.000 1.180 184 D HN 0.554 nan 8.370 nan 0.000 0.532 185 G N -1.769 107.171 108.800 0.233 0.000 2.547 185 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 185 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 185 G C 0.087 175.019 174.900 0.055 0.000 1.211 185 G CA 0.163 45.395 45.100 0.220 0.000 0.950 185 G HN 0.537 nan 8.290 nan 0.000 0.504 186 A N -0.412 122.325 122.820 -0.139 0.000 1.919 186 A HA 0.522 4.842 4.320 -0.000 0.000 0.211 186 A C 0.512 178.010 177.584 -0.143 0.000 1.310 186 A CA 0.796 52.616 52.037 -0.362 0.000 0.651 186 A CB -0.301 18.387 19.000 -0.520 0.000 0.996 186 A HN 0.937 nan 8.150 nan 0.000 0.479 187 L N 1.104 122.285 121.223 -0.071 0.000 2.376 187 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 187 L C -2.278 174.599 176.870 0.011 0.000 0.987 187 L CA -0.426 54.398 54.840 -0.027 0.000 0.828 187 L CB 1.761 43.808 42.059 -0.020 0.000 1.249 187 L HN 0.260 nan 8.230 nan 0.000 0.409 188 D N 5.340 125.750 120.400 0.016 0.000 2.350 188 D HA 0.669 5.309 4.640 -0.000 0.000 0.245 188 D C -0.807 175.508 176.300 0.026 0.000 1.036 188 D CA 0.003 54.020 54.000 0.028 0.000 0.848 188 D CB 2.164 42.981 40.800 0.028 0.000 1.307 188 D HN 0.445 nan 8.370 nan 0.000 0.469 189 I N 2.424 123.015 120.570 0.034 0.000 2.468 189 I HA 0.387 4.557 4.170 -0.000 0.000 0.285 189 I C -0.308 175.829 176.117 0.034 0.000 1.039 189 I CA -0.678 60.641 61.300 0.032 0.000 1.074 189 I CB 1.131 39.155 38.000 0.040 0.000 1.228 189 I HN 0.407 nan 8.210 nan 0.000 0.436 190 K N 4.009 124.419 120.400 0.017 0.000 2.454 190 K HA 0.617 4.936 4.320 -0.000 0.000 0.279 190 K C -0.774 175.827 176.600 0.000 0.000 1.020 190 K CA -1.171 55.132 56.287 0.026 0.000 0.850 190 K CB 1.058 33.556 32.500 -0.004 0.000 1.529 190 K HN 0.342 nan 8.250 nan 0.000 0.390 191 R N 0.104 120.614 120.500 0.016 0.000 3.092 191 R HA -0.212 4.128 4.340 -0.000 0.000 0.245 191 R C 0.563 176.862 176.300 -0.001 0.000 0.881 191 R CA 0.734 56.834 56.100 0.000 0.000 0.614 191 R CB -2.307 27.959 30.300 -0.056 0.000 1.128 191 R HN 1.184 nan 8.270 nan 0.000 0.483 192 G N -0.698 108.096 108.800 -0.011 0.000 2.168 192 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.263 192 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.263 192 G C 0.282 175.188 174.900 0.010 0.000 0.977 192 G CA 0.408 45.499 45.100 -0.014 0.000 0.659 192 G HN 0.533 nan 8.290 nan 0.000 0.533 193 S N 0.162 115.873 115.700 0.018 0.000 2.576 193 S HA 0.516 4.986 4.470 -0.000 0.000 0.272 193 S C 0.114 174.720 174.600 0.011 0.000 1.352 193 S CA 0.483 58.713 58.200 0.049 0.000 1.021 193 S CB 1.527 64.753 63.200 0.044 0.000 0.887 193 S HN 0.543 nan 8.310 nan 0.000 0.542 194 D N -1.271 119.158 120.400 0.049 0.000 2.639 194 D HA 0.277 4.917 4.640 -0.000 0.000 0.271 194 D C -1.642 174.648 176.300 -0.016 0.000 1.254 194 D CA -0.669 53.267 54.000 -0.107 0.000 0.810 194 D CB 0.384 41.039 40.800 -0.241 0.000 1.351 194 D HN 0.545 nan 8.370 nan 0.000 0.427 195 Y N -1.161 119.142 120.300 0.005 0.000 2.970 195 Y HA -0.150 4.400 4.550 -0.000 0.000 0.164 195 Y C -0.487 175.441 175.900 0.047 0.000 1.661 195 Y CA 0.003 58.092 58.100 -0.019 0.000 0.895 195 Y CB -1.305 36.888 38.460 -0.445 0.000 1.437 195 Y HN 0.069 nan 8.280 nan 0.000 0.371 196 V N 1.065 121.120 119.914 0.236 0.000 2.680 196 V HA 0.711 4.830 4.120 -0.000 0.000 0.309 196 V C 0.170 176.431 176.094 0.278 0.000 1.052 196 V CA -0.765 61.671 62.300 0.226 0.000 0.908 196 V CB 2.546 34.463 31.823 0.156 0.000 1.001 196 V HN 0.374 nan 8.190 nan 0.000 0.431 197 T N 5.155 119.871 114.554 0.270 0.000 2.879 197 T HA 0.658 5.007 4.350 -0.000 0.000 0.290 197 T C -0.639 174.199 174.700 0.230 0.000 0.993 197 T CA -0.164 62.088 62.100 0.254 0.000 0.975 197 T CB 1.079 70.081 68.868 0.223 0.000 0.981 197 T HN 0.417 nan 8.240 nan 0.000 0.439 198 I N 3.622 124.226 120.570 0.056 0.000 2.382 198 I HA 0.497 4.667 4.170 -0.000 0.000 0.286 198 I C 0.135 176.059 176.117 -0.322 0.000 1.002 198 I CA -0.543 60.714 61.300 -0.073 0.000 1.135 198 I CB 1.490 39.469 38.000 -0.035 0.000 1.288 198 I HN 0.664 nan 8.210 nan 0.000 0.448 199 S N 4.032 119.495 115.700 -0.394 0.000 2.569 199 S HA 0.461 4.931 4.470 -0.000 0.000 0.280 199 S C 0.013 174.291 174.600 -0.537 0.000 1.111 199 S CA -0.854 56.940 58.200 -0.676 0.000 0.887 199 S CB 1.799 64.496 63.200 -0.840 0.000 1.095 199 S HN 0.688 nan 8.310 nan 0.000 0.476 200 N N 0.328 118.701 118.700 -0.545 0.000 2.701 200 N HA -0.147 4.593 4.740 -0.000 0.000 0.250 200 N C -0.576 174.575 175.510 -0.599 0.000 1.046 200 N CA 1.229 53.915 53.050 -0.605 0.000 0.733 200 N CB -1.495 36.404 38.487 -0.980 0.000 0.973 200 N HN 0.630 nan 8.380 nan 0.000 0.541 201 S N -0.133 115.277 115.700 -0.483 0.000 2.704 201 S HA 0.768 5.238 4.470 -0.000 0.000 0.305 201 S C -0.128 174.202 174.600 -0.450 0.000 1.107 201 S CA -0.790 57.163 58.200 -0.413 0.000 0.993 201 S CB 2.519 65.499 63.200 -0.368 0.000 1.110 201 S HN 0.295 nan 8.310 nan 0.000 0.534 202 L N 1.725 122.717 121.223 -0.385 0.000 2.409 202 L HA 0.656 4.995 4.340 -0.000 0.000 0.272 202 L C -1.750 174.898 176.870 -0.370 0.000 0.980 202 L CA -0.257 54.344 54.840 -0.398 0.000 0.826 202 L CB 1.024 42.921 42.059 -0.270 0.000 1.268 202 L HN 0.639 nan 8.230 nan 0.000 0.407 203 I N 4.047 124.381 120.570 -0.393 0.000 2.382 203 I HA 0.404 4.574 4.170 -0.000 0.000 0.286 203 I C -1.225 174.771 176.117 -0.201 0.000 1.002 203 I CA -0.442 60.703 61.300 -0.259 0.000 1.135 203 I CB 1.770 39.694 38.000 -0.128 0.000 1.288 203 I HN 0.611 nan 8.210 nan 0.000 0.448 204 D N 6.435 126.713 120.400 -0.203 0.000 2.696 204 D HA 0.317 4.957 4.640 -0.000 0.000 0.251 204 D C -1.090 175.081 176.300 -0.216 0.000 1.188 204 D CA 0.006 53.904 54.000 -0.170 0.000 0.876 204 D CB 1.122 41.843 40.800 -0.132 0.000 1.334 204 D HN 0.473 nan 8.370 nan 0.000 0.540 205 Q N 1.737 121.346 119.800 -0.318 0.000 2.397 205 Q HA -0.235 4.104 4.340 -0.000 0.000 0.352 205 Q C -1.364 174.085 176.000 -0.919 0.000 1.363 205 Q CA 0.741 56.112 55.803 -0.719 0.000 0.937 205 Q CB -1.302 27.254 28.738 -0.303 0.000 1.084 205 Q HN 0.732 nan 8.270 nan 0.000 0.314 206 H N -1.004 117.319 119.070 -1.244 0.000 3.060 206 H HA 0.242 4.798 4.556 -0.000 0.000 0.330 206 H C -0.407 174.783 175.328 -0.231 0.000 1.305 206 H CA -0.195 55.483 56.048 -0.615 0.000 1.209 206 H CB 1.471 31.045 29.762 -0.313 0.000 1.913 206 H HN 0.249 nan 8.280 nan 0.000 0.534 207 D N 1.222 121.321 120.400 -0.502 0.000 2.267 207 D HA 0.041 4.680 4.640 -0.000 0.000 0.258 207 D C -0.282 175.965 176.300 -0.087 0.000 1.207 207 D CA 0.447 54.375 54.000 -0.120 0.000 0.954 207 D CB 0.322 41.101 40.800 -0.034 0.000 0.975 207 D HN 0.272 nan 8.370 nan 0.000 0.371 208 K N 0.590 120.946 120.400 -0.074 0.000 2.237 208 K HA 0.213 4.533 4.320 -0.000 0.000 0.283 208 K C 0.689 177.456 176.600 0.280 0.000 1.080 208 K CA 0.137 56.478 56.287 0.089 0.000 0.965 208 K CB 0.601 33.160 32.500 0.099 0.000 1.098 208 K HN 0.141 nan 8.250 nan 0.000 0.434 209 T N 1.667 116.347 114.554 0.211 0.000 2.896 209 T HA 0.089 4.439 4.350 -0.000 0.000 0.238 209 T C 0.342 175.090 174.700 0.079 0.000 1.045 209 T CA 0.271 62.486 62.100 0.193 0.000 1.248 209 T CB 0.053 69.003 68.868 0.136 0.000 0.955 209 T HN 0.469 nan 8.240 nan 0.000 0.416 210 M N 2.043 121.678 119.600 0.059 0.000 2.018 210 M HA 0.516 4.996 4.480 -0.000 0.000 0.311 210 M C -1.973 174.361 176.300 0.057 0.000 0.928 210 M CA -0.804 54.530 55.300 0.058 0.000 0.911 210 M CB 0.957 33.603 32.600 0.077 0.000 1.447 210 M HN 0.139 nan 8.290 nan 0.000 0.407 211 L N 6.978 128.234 121.223 0.054 0.000 2.280 211 L HA 0.599 4.938 4.340 -0.000 0.000 0.287 211 L C -1.322 175.582 176.870 0.057 0.000 1.023 211 L CA -0.050 54.819 54.840 0.048 0.000 0.819 211 L CB 1.070 43.156 42.059 0.045 0.000 1.212 211 L HN 0.646 nan 8.230 nan 0.000 0.420 212 I N 5.646 126.250 120.570 0.057 0.000 2.354 212 I HA 0.582 4.752 4.170 -0.000 0.000 0.286 212 I C 0.396 176.554 176.117 0.069 0.000 1.007 212 I CA -0.643 60.693 61.300 0.061 0.000 1.167 212 I CB 1.224 39.259 38.000 0.058 0.000 1.320 212 I HN 0.795 nan 8.210 nan 0.000 0.458 213 G N 5.808 114.669 108.800 0.102 0.000 3.081 213 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.603 213 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.603 213 G C 0.377 175.363 174.900 0.143 0.000 1.106 213 G CA -0.146 45.044 45.100 0.150 0.000 1.001 213 G HN 0.969 nan 8.290 nan 0.000 0.445 214 H N 0.167 119.257 119.070 0.033 0.000 2.548 214 H HA 0.421 4.977 4.556 -0.000 0.000 0.268 214 H C 0.713 176.053 175.328 0.021 0.000 0.975 214 H CA 0.945 57.003 56.048 0.016 0.000 1.195 214 H CB 0.743 30.510 29.762 0.009 0.000 1.397 214 H HN 1.022 nan 8.280 nan 0.000 0.572 215 S N -0.238 115.179 115.700 -0.473 0.000 2.535 215 S HA 0.194 4.664 4.470 -0.000 0.000 0.272 215 S C -0.195 174.361 174.600 -0.074 0.000 1.149 215 S CA -0.665 57.309 58.200 -0.375 0.000 0.888 215 S CB 1.607 64.418 63.200 -0.649 0.000 1.110 215 S HN 0.146 nan 8.310 nan 0.000 0.463 216 D N 2.081 122.472 120.400 -0.015 0.000 2.269 216 D HA -0.032 4.608 4.640 -0.000 0.000 0.208 216 D C 1.681 178.062 176.300 0.136 0.000 0.963 216 D CA 1.395 55.455 54.000 0.099 0.000 0.864 216 D CB -0.091 40.718 40.800 0.014 0.000 0.936 216 D HN 0.581 nan 8.370 nan 0.000 0.505 217 S N -0.119 115.589 115.700 0.015 0.000 2.631 217 S HA 0.006 4.476 4.470 -0.000 0.000 0.217 217 S C 0.999 175.570 174.600 -0.048 0.000 0.958 217 S CA -0.273 57.924 58.200 -0.005 0.000 0.920 217 S CB -0.128 63.056 63.200 -0.026 0.000 0.776 217 S HN -0.048 nan 8.310 nan 0.000 0.517 218 N N 0.901 119.544 118.700 -0.094 0.000 2.389 218 N HA 0.328 5.068 4.740 -0.000 0.000 0.260 218 N C 1.363 176.640 175.510 -0.389 0.000 1.191 218 N CA 0.237 53.191 53.050 -0.160 0.000 0.885 218 N CB -0.069 38.357 38.487 -0.101 0.000 1.162 218 N HN 0.357 nan 8.380 nan 0.000 0.512 219 G N -0.604 107.913 108.800 -0.472 0.000 2.422 219 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 219 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 219 G C 1.591 176.228 174.900 -0.439 0.000 1.146 219 G CA 1.145 45.744 45.100 -0.835 0.000 0.769 219 G HN 0.467 nan 8.290 nan 0.000 0.547 220 S N -0.114 115.452 115.700 -0.223 0.000 2.402 220 S HA -0.225 4.245 4.470 -0.000 0.000 0.233 220 S C 2.172 176.688 174.600 -0.140 0.000 1.030 220 S CA 1.855 59.974 58.200 -0.136 0.000 1.003 220 S CB -0.287 62.865 63.200 -0.080 0.000 0.813 220 S HN 0.587 nan 8.310 nan 0.000 0.477 221 Q N 0.451 120.149 119.800 -0.169 0.000 2.259 221 Q HA -0.020 4.320 4.340 -0.000 0.000 0.201 221 Q C 0.934 176.838 176.000 -0.161 0.000 0.938 221 Q CA 1.026 56.754 55.803 -0.125 0.000 0.872 221 Q CB 0.113 28.806 28.738 -0.076 0.000 0.971 221 Q HN 0.499 nan 8.270 nan 0.000 0.494 222 D N 0.728 120.955 120.400 -0.289 0.000 2.305 222 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 222 D C 0.084 176.233 176.300 -0.252 0.000 0.974 222 D CA 0.335 54.169 54.000 -0.276 0.000 0.871 222 D CB 0.065 40.683 40.800 -0.303 0.000 0.947 222 D HN 0.128 nan 8.370 nan 0.000 0.516 223 K N 0.622 120.824 120.400 -0.331 0.000 2.472 223 K HA 0.134 4.454 4.320 -0.000 0.000 0.280 223 K C 0.990 177.556 176.600 -0.057 0.000 1.028 223 K CA 0.946 57.177 56.287 -0.092 0.000 1.045 223 K CB 0.196 32.662 32.500 -0.058 0.000 0.902 223 K HN 0.172 nan 8.250 nan 0.000 0.478 224 G N 2.802 111.577 108.800 -0.042 0.000 2.162 224 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 224 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 224 G C -0.098 174.752 174.900 -0.083 0.000 0.976 224 G CA 0.615 45.684 45.100 -0.052 0.000 0.655 224 G HN 0.571 nan 8.290 nan 0.000 0.533 225 K N -0.886 119.406 120.400 -0.181 0.000 2.209 225 K HA 0.755 5.075 4.320 -0.000 0.000 0.252 225 K C 1.328 177.689 176.600 -0.399 0.000 1.062 225 K CA -0.899 55.261 56.287 -0.211 0.000 1.003 225 K CB -0.294 32.134 32.500 -0.120 0.000 1.495 225 K HN 0.614 nan 8.250 nan 0.000 0.641 226 L N 1.540 122.602 121.223 -0.268 0.000 3.660 226 L HA -0.222 4.118 4.340 -0.000 0.000 0.440 226 L C -0.821 175.809 176.870 -0.399 0.000 1.262 226 L CA 0.321 55.015 54.840 -0.243 0.000 0.837 226 L CB -1.934 40.044 42.059 -0.134 0.000 1.689 226 L HN 0.498 nan 8.230 nan 0.000 0.890 227 H N -0.927 117.818 119.070 -0.541 0.000 2.742 227 H HA 0.601 5.157 4.556 -0.000 0.000 0.302 227 H C 0.014 175.084 175.328 -0.429 0.000 1.069 227 H CA -0.324 55.210 56.048 -0.856 0.000 1.446 227 H CB 0.954 29.591 29.762 -1.875 0.000 1.462 227 H HN 0.021 nan 8.280 nan 0.000 0.499 228 V N 3.696 123.592 119.914 -0.030 0.000 2.686 228 V HA 0.310 4.430 4.120 -0.000 0.000 0.306 228 V C -0.035 176.345 176.094 0.476 0.000 1.065 228 V CA -0.839 61.604 62.300 0.238 0.000 0.894 228 V CB 2.236 34.148 31.823 0.149 0.000 1.004 228 V HN 0.786 nan 8.190 nan 0.000 0.424 229 T N 5.979 120.844 114.554 0.519 0.000 2.797 229 T HA 0.797 5.147 4.350 -0.000 0.000 0.279 229 T C -0.745 174.110 174.700 0.258 0.000 0.991 229 T CA -0.317 62.072 62.100 0.482 0.000 0.979 229 T CB 1.143 70.288 68.868 0.461 0.000 0.943 229 T HN 0.337 nan 8.240 nan 0.000 0.444 230 L N 4.916 126.249 121.223 0.183 0.000 2.406 230 L HA 0.733 5.073 4.340 -0.000 0.000 0.272 230 L C -0.844 175.960 176.870 -0.110 0.000 0.980 230 L CA -0.721 54.139 54.840 0.033 0.000 0.831 230 L CB 1.084 43.248 42.059 0.175 0.000 1.253 230 L HN 0.712 nan 8.230 nan 0.000 0.406 231 F N 0.821 120.568 119.950 -0.338 0.000 2.619 231 F HA 0.620 5.146 4.527 -0.000 0.000 0.308 231 F C 0.279 175.858 175.800 -0.368 0.000 1.097 231 F CA -1.206 56.424 58.000 -0.616 0.000 0.953 231 F CB 1.466 39.679 39.000 -1.310 0.000 1.287 231 F HN 0.378 nan 8.300 nan 0.000 0.446 232 N N 1.001 119.639 118.700 -0.104 0.000 2.725 232 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 232 N C -1.097 174.253 175.510 -0.266 0.000 1.103 232 N CA 0.846 53.831 53.050 -0.109 0.000 0.707 232 N CB -1.334 37.170 38.487 0.029 0.000 1.043 232 N HN 0.764 nan 8.380 nan 0.000 0.553 233 N N -0.365 118.128 118.700 -0.344 0.000 2.485 233 N HA 0.579 5.319 4.740 -0.000 0.000 0.280 233 N C -0.141 174.998 175.510 -0.617 0.000 1.205 233 N CA -0.350 52.381 53.050 -0.532 0.000 0.959 233 N CB 1.727 39.805 38.487 -0.682 0.000 1.206 233 N HN -0.146 nan 8.380 nan 0.000 0.545 234 V N 1.562 121.017 119.914 -0.765 0.000 2.531 234 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 234 V C -1.190 174.388 176.094 -0.860 0.000 1.034 234 V CA -0.615 61.302 62.300 -0.637 0.000 0.865 234 V CB 0.952 32.557 31.823 -0.363 0.000 0.995 234 V HN 0.455 nan 8.190 nan 0.000 0.424 235 F N 3.399 123.124 119.950 -0.376 0.000 2.359 235 F HA 0.487 5.014 4.527 -0.000 0.000 0.369 235 F C 0.229 175.957 175.800 -0.119 0.000 1.084 235 F CA -0.523 57.329 58.000 -0.247 0.000 1.096 235 F CB 1.159 39.994 39.000 -0.274 0.000 1.335 235 F HN 0.462 nan 8.300 nan 0.000 0.457 236 N N 2.847 121.542 118.700 -0.009 0.000 2.392 236 N HA 0.406 5.146 4.740 -0.000 0.000 0.283 236 N C -0.147 175.363 175.510 0.000 0.000 1.003 236 N CA -0.524 52.526 53.050 -0.000 0.000 0.892 236 N CB 0.788 39.244 38.487 -0.052 0.000 1.193 236 N HN 0.404 nan 8.380 nan 0.000 0.487 237 R N 0.591 121.122 120.500 0.052 0.000 3.333 237 R HA -0.117 4.223 4.340 -0.000 0.000 0.256 237 R C -0.876 175.404 176.300 -0.032 0.000 1.010 237 R CA 0.702 56.835 56.100 0.055 0.000 0.680 237 R CB -2.822 27.494 30.300 0.026 0.000 1.102 237 R HN 0.392 nan 8.270 nan 0.000 0.440 238 V N -3.439 116.515 119.914 0.066 0.000 2.417 238 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 238 V C 1.552 177.690 176.094 0.074 0.000 1.024 238 V CA -0.636 61.683 62.300 0.030 0.000 0.861 238 V CB 2.016 33.892 31.823 0.088 0.000 0.985 238 V HN 0.178 nan 8.190 nan 0.000 0.436 239 T N 3.674 118.257 114.554 0.048 0.000 2.674 239 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 239 T C 0.504 175.057 174.700 -0.246 0.000 1.039 239 T CA 2.075 64.168 62.100 -0.013 0.000 1.150 239 T CB -0.243 68.653 68.868 0.047 0.000 0.864 239 T HN 1.040 nan 8.240 nan 0.000 0.427 240 E N -0.777 119.256 120.200 -0.279 0.000 2.423 240 E HA 0.593 4.943 4.350 -0.000 0.000 0.280 240 E C -1.378 174.978 176.600 -0.406 0.000 1.030 240 E CA -1.314 54.711 56.400 -0.624 0.000 0.812 240 E CB 1.280 30.637 29.700 -0.572 0.000 1.313 240 E HN 0.094 nan 8.360 nan 0.000 0.456 241 R N -0.366 119.815 120.500 -0.531 0.000 2.779 241 R HA -0.042 4.298 4.340 -0.000 0.000 0.301 241 R C -1.006 175.238 176.300 -0.093 0.000 0.963 241 R CA 0.657 56.689 56.100 -0.114 0.000 0.683 241 R CB -1.925 28.370 30.300 -0.009 0.000 1.794 241 R HN 0.762 nan 8.270 nan 0.000 0.458 242 A N 1.481 124.225 122.820 -0.127 0.000 2.959 242 A HA 0.428 4.748 4.320 -0.000 0.000 0.280 242 A C -2.208 175.299 177.584 -0.128 0.000 0.953 242 A CA -0.830 51.044 52.037 -0.273 0.000 1.047 242 A CB 0.650 19.370 19.000 -0.467 0.000 1.147 242 A HN 0.304 nan 8.150 nan 0.000 0.489 243 P HA 0.501 nan 4.420 nan 0.000 0.293 243 P C -0.973 176.455 177.300 0.213 0.000 1.305 243 P CA -0.832 62.350 63.100 0.136 0.000 0.874 243 P CB 1.647 33.434 31.700 0.145 0.000 1.288 244 R N 0.269 120.857 120.500 0.147 0.000 2.295 244 R HA 0.595 4.935 4.340 -0.000 0.000 0.324 244 R C -1.472 174.860 176.300 0.053 0.000 0.968 244 R CA -0.708 55.468 56.100 0.125 0.000 0.837 244 R CB 0.829 31.150 30.300 0.036 0.000 1.133 244 R HN 0.327 nan 8.270 nan 0.000 0.450 245 V N 5.108 125.053 119.914 0.053 0.000 2.680 245 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 245 V C -1.041 175.042 176.094 -0.017 0.000 1.052 245 V CA -0.815 61.504 62.300 0.030 0.000 0.908 245 V CB 2.001 33.858 31.823 0.058 0.000 1.001 245 V HN 0.859 nan 8.190 nan 0.000 0.431 246 R N 4.646 125.136 120.500 -0.016 0.000 2.534 246 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 246 R C -0.221 176.086 176.300 0.013 0.000 0.961 246 R CA -0.398 55.651 56.100 -0.086 0.000 0.871 246 R CB 1.469 31.761 30.300 -0.015 0.000 1.170 246 R HN 0.915 nan 8.270 nan 0.000 0.446 247 Y N -0.491 119.778 120.300 -0.052 0.000 3.062 247 Y HA -0.373 4.177 4.550 -0.000 0.000 0.481 247 Y C 1.306 177.122 175.900 -0.139 0.000 1.129 247 Y CA 1.618 59.668 58.100 -0.084 0.000 2.748 247 Y CB -1.503 36.908 38.460 -0.081 0.000 0.834 247 Y HN 0.835 nan 8.280 nan 0.000 0.534 248 G N 0.206 109.006 108.800 -0.000 0.000 2.667 248 G HA2 0.402 4.361 3.960 -0.000 0.000 0.250 248 G HA3 0.402 4.361 3.960 -0.000 0.000 0.250 248 G C -0.305 174.503 174.900 -0.153 0.000 1.212 248 G CA 0.363 45.380 45.100 -0.138 0.000 0.874 248 G HN 0.201 nan 8.290 nan 0.000 0.561 249 S N 0.418 115.962 115.700 -0.261 0.000 2.669 249 S HA 0.390 4.860 4.470 -0.000 0.000 0.315 249 S C -0.319 174.330 174.600 0.080 0.000 1.106 249 S CA -0.492 57.667 58.200 -0.069 0.000 1.107 249 S CB 0.826 63.925 63.200 -0.167 0.000 0.990 249 S HN 0.373 nan 8.310 nan 0.000 0.471 250 I N 3.273 123.963 120.570 0.200 0.000 2.359 250 I HA 0.299 4.469 4.170 -0.000 0.000 0.294 250 I C 0.414 176.693 176.117 0.270 0.000 0.987 250 I CA -0.374 61.062 61.300 0.226 0.000 1.225 250 I CB 0.840 38.936 38.000 0.160 0.000 1.366 250 I HN 0.724 nan 8.210 nan 0.000 0.466 251 H N 4.472 123.692 119.070 0.251 0.000 2.718 251 H HA 0.350 4.906 4.556 -0.000 0.000 0.295 251 H C -0.853 174.645 175.328 0.284 0.000 1.051 251 H CA -0.183 55.980 56.048 0.192 0.000 1.260 251 H CB 1.155 31.096 29.762 0.299 0.000 1.403 251 H HN 0.593 nan 8.280 nan 0.000 0.488 252 S N 6.577 122.410 115.700 0.222 0.000 2.594 252 S HA 0.393 4.863 4.470 -0.000 0.000 0.322 252 S C -1.014 173.756 174.600 0.283 0.000 1.085 252 S CA -0.734 57.619 58.200 0.256 0.000 1.116 252 S CB -0.277 63.195 63.200 0.455 0.000 0.979 252 S HN 0.555 nan 8.310 nan 0.000 0.465 253 F N 2.643 122.613 119.950 0.035 0.000 2.588 253 F HA 0.638 5.165 4.527 -0.000 0.000 0.310 253 F C 0.140 176.024 175.800 0.140 0.000 1.082 253 F CA -1.065 56.972 58.000 0.063 0.000 0.929 253 F CB 0.690 39.645 39.000 -0.075 0.000 1.254 253 F HN 0.439 nan 8.300 nan 0.000 0.455 254 N N 1.833 120.698 118.700 0.275 0.000 2.714 254 N HA -0.235 4.505 4.740 -0.000 0.000 0.252 254 N C -1.276 174.250 175.510 0.028 0.000 1.014 254 N CA 0.698 53.840 53.050 0.153 0.000 0.735 254 N CB -1.110 37.494 38.487 0.194 0.000 0.924 254 N HN 0.720 nan 8.380 nan 0.000 0.540 255 N N -0.552 118.178 118.700 0.050 0.000 2.443 255 N HA 0.509 5.249 4.740 -0.000 0.000 0.293 255 N C -0.205 175.221 175.510 -0.141 0.000 1.159 255 N CA -0.401 52.600 53.050 -0.082 0.000 0.904 255 N CB 1.915 40.374 38.487 -0.046 0.000 1.214 255 N HN -0.153 nan 8.380 nan 0.000 0.513 256 V N 2.164 121.901 119.914 -0.296 0.000 2.409 256 V HA 0.458 4.577 4.120 -0.000 0.000 0.291 256 V C -1.002 174.902 176.094 -0.315 0.000 1.020 256 V CA -0.557 61.621 62.300 -0.204 0.000 0.848 256 V CB 0.423 32.161 31.823 -0.142 0.000 0.990 256 V HN 0.431 nan 8.190 nan 0.000 0.430 257 F N 3.880 123.779 119.950 -0.084 0.000 2.449 257 F HA 0.613 5.139 4.527 -0.000 0.000 0.342 257 F C 0.139 175.942 175.800 0.006 0.000 1.127 257 F CA -0.684 57.330 58.000 0.024 0.000 0.975 257 F CB 1.628 40.640 39.000 0.020 0.000 1.146 257 F HN 0.284 nan 8.300 nan 0.000 0.444 258 K N 2.463 122.956 120.400 0.156 0.000 2.426 258 K HA 0.821 5.141 4.320 -0.000 0.000 0.254 258 K C -0.479 176.165 176.600 0.073 0.000 0.936 258 K CA -0.435 55.897 56.287 0.076 0.000 0.801 258 K CB 1.681 34.200 32.500 0.032 0.000 1.139 258 K HN 0.878 nan 8.250 nan 0.000 0.424 259 G N 1.563 110.371 108.800 0.013 0.000 2.619 259 G HA2 0.323 4.283 3.960 -0.000 0.000 0.305 259 G HA3 0.323 4.283 3.960 -0.000 0.000 0.305 259 G C -1.950 172.950 174.900 -0.000 0.000 1.330 259 G CA -0.391 44.731 45.100 0.036 0.000 0.789 259 G HN 0.508 nan 8.290 nan 0.000 0.487 260 D N -1.204 119.236 120.400 0.067 0.000 2.890 260 D HA 0.530 5.170 4.640 -0.000 0.000 0.233 260 D C 0.929 177.302 176.300 0.121 0.000 1.306 260 D CA 0.161 54.197 54.000 0.060 0.000 0.929 260 D CB 1.832 42.667 40.800 0.059 0.000 1.512 260 D HN 0.578 nan 8.370 nan 0.000 0.568 261 A N 3.917 126.804 122.820 0.111 0.000 2.131 261 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 261 A C 1.263 178.908 177.584 0.101 0.000 1.158 261 A CA 1.172 53.300 52.037 0.152 0.000 0.665 261 A CB -0.025 19.048 19.000 0.122 0.000 0.795 261 A HN 0.485 nan 8.150 nan 0.000 0.460 262 K N 0.226 120.671 120.400 0.074 0.000 2.646 262 K HA 0.092 4.412 4.320 -0.000 0.000 0.206 262 K C -0.638 175.989 176.600 0.045 0.000 1.069 262 K CA -0.378 55.939 56.287 0.051 0.000 1.067 262 K CB 0.397 32.919 32.500 0.036 0.000 0.807 262 K HN 0.381 nan 8.250 nan 0.000 0.482 263 D N 2.615 123.053 120.400 0.065 0.000 2.488 263 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 263 D C -1.249 175.063 176.300 0.019 0.000 1.138 263 D CA -0.998 53.037 54.000 0.059 0.000 0.873 263 D CB 1.307 42.170 40.800 0.106 0.000 1.183 263 D HN 0.053 nan 8.370 nan 0.000 0.458 264 P HA -0.072 nan 4.420 nan 0.000 0.226 264 P C 1.015 178.252 177.300 -0.105 0.000 1.153 264 P CA 0.531 63.607 63.100 -0.039 0.000 0.777 264 P CB 0.639 32.320 31.700 -0.031 0.000 0.794 265 V N -2.763 117.057 119.914 -0.156 0.000 3.058 265 V HA 0.130 4.250 4.120 -0.000 0.000 0.233 265 V C 0.440 176.180 176.094 -0.591 0.000 1.255 265 V CA 0.472 62.523 62.300 -0.415 0.000 1.267 265 V CB -0.345 31.153 31.823 -0.543 0.000 1.049 265 V HN -0.133 nan 8.190 nan 0.000 0.486 266 Y N 1.422 121.714 120.300 -0.014 0.000 2.747 266 Y HA 0.507 5.057 4.550 -0.000 0.000 0.362 266 Y C 0.568 176.487 175.900 0.031 0.000 1.026 266 Y CA -0.595 57.502 58.100 -0.006 0.000 1.135 266 Y CB 0.417 38.874 38.460 -0.004 0.000 1.175 266 Y HN 0.012 nan 8.280 nan 0.000 0.643 267 R N 1.738 122.298 120.500 0.100 0.000 2.458 267 R HA -0.036 4.304 4.340 -0.000 0.000 0.303 267 R C -0.520 175.858 176.300 0.129 0.000 1.013 267 R CA -0.203 55.960 56.100 0.104 0.000 1.026 267 R CB 0.160 30.492 30.300 0.054 0.000 0.948 267 R HN 0.579 nan 8.270 nan 0.000 0.417 268 Y N 4.607 124.936 120.300 0.048 0.000 2.650 268 Y HA -0.124 4.426 4.550 -0.000 0.000 0.331 268 Y C 0.552 176.465 175.900 0.022 0.000 1.165 268 Y CA 0.661 58.779 58.100 0.029 0.000 1.473 268 Y CB 0.821 39.302 38.460 0.035 0.000 1.224 268 Y HN 0.652 nan 8.280 nan 0.000 0.533 269 Q N 5.494 124.949 119.800 -0.575 0.000 2.389 269 Q HA 0.114 4.454 4.340 -0.000 0.000 0.201 269 Q C -0.940 174.757 176.000 -0.505 0.000 0.956 269 Q CA 1.025 56.621 55.803 -0.345 0.000 0.871 269 Q CB 0.416 29.079 28.738 -0.126 0.000 0.990 269 Q HN 0.802 nan 8.270 nan 0.000 0.554 270 Y N -4.110 115.654 120.300 -0.893 0.000 2.741 270 Y HA 0.532 5.082 4.550 -0.000 0.000 0.339 270 Y C 0.312 175.899 175.900 -0.521 0.000 1.226 270 Y CA -0.747 56.952 58.100 -0.668 0.000 1.072 270 Y CB 0.410 38.704 38.460 -0.276 0.000 1.331 270 Y HN -0.236 nan 8.280 nan 0.000 0.453 271 S N 0.014 115.584 115.700 -0.217 0.000 2.527 271 S HA 0.304 4.774 4.470 -0.000 0.000 0.225 271 S C -0.471 173.996 174.600 -0.221 0.000 1.046 271 S CA 0.222 58.210 58.200 -0.353 0.000 0.929 271 S CB 0.022 62.839 63.200 -0.638 0.000 0.851 271 S HN 0.405 nan 8.310 nan 0.000 0.565 272 F N 2.100 122.113 119.950 0.106 0.000 2.405 272 F HA 0.600 5.127 4.527 -0.000 0.000 0.355 272 F C 0.825 176.718 175.800 0.155 0.000 1.121 272 F CA -1.361 56.691 58.000 0.086 0.000 1.112 272 F CB 0.600 39.537 39.000 -0.105 0.000 1.126 272 F HN 0.093 nan 8.300 nan 0.000 0.481 273 G N 4.942 114.017 108.800 0.458 0.000 2.415 273 G HA2 0.527 4.487 3.960 -0.000 0.000 0.317 273 G HA3 0.527 4.487 3.960 -0.000 0.000 0.317 273 G C -0.638 174.406 174.900 0.240 0.000 1.152 273 G CA -0.501 44.813 45.100 0.357 0.000 0.956 273 G HN 0.424 nan 8.290 nan 0.000 0.458 274 I N 3.602 124.309 120.570 0.228 0.000 2.269 274 I HA 0.282 4.452 4.170 -0.000 0.000 0.293 274 I C 1.075 177.330 176.117 0.230 0.000 1.106 274 I CA -0.536 60.864 61.300 0.166 0.000 1.248 274 I CB 0.256 38.323 38.000 0.112 0.000 1.444 274 I HN 0.403 nan 8.210 nan 0.000 0.497 275 G N 4.230 113.091 108.800 0.102 0.000 2.557 275 G HA2 0.342 4.302 3.960 -0.000 0.000 0.302 275 G HA3 0.342 4.302 3.960 -0.000 0.000 0.302 275 G C -0.287 174.569 174.900 -0.074 0.000 1.311 275 G CA -0.417 44.698 45.100 0.025 0.000 1.030 275 G HN 0.460 nan 8.290 nan 0.000 0.509 276 T N 1.152 115.615 114.554 -0.152 0.000 2.656 276 T HA 0.131 4.481 4.350 -0.000 0.000 0.258 276 T C 1.159 175.537 174.700 -0.536 0.000 1.020 276 T CA 1.461 63.381 62.100 -0.300 0.000 1.191 276 T CB -0.052 68.610 68.868 -0.343 0.000 1.004 276 T HN 0.904 nan 8.240 nan 0.000 0.498 277 S N 0.948 116.430 115.700 -0.364 0.000 3.402 277 S HA -0.156 4.314 4.470 -0.000 0.000 0.329 277 S C 0.978 175.434 174.600 -0.239 0.000 1.194 277 S CA 0.697 58.702 58.200 -0.324 0.000 0.951 277 S CB -1.368 61.558 63.200 -0.456 0.000 0.975 277 S HN 1.196 nan 8.310 nan 0.000 0.574 278 G N 0.730 109.429 108.800 -0.170 0.000 2.451 278 G HA2 0.630 4.589 3.960 -0.000 0.000 0.303 278 G HA3 0.630 4.589 3.960 -0.000 0.000 0.303 278 G C -0.298 174.596 174.900 -0.010 0.000 1.166 278 G CA 0.164 45.218 45.100 -0.078 0.000 0.884 278 G HN 0.941 nan 8.290 nan 0.000 0.514 279 S N -1.061 114.658 115.700 0.032 0.000 2.548 279 S HA 0.694 5.164 4.470 -0.000 0.000 0.276 279 S C -1.200 173.556 174.600 0.260 0.000 1.129 279 S CA -0.730 57.542 58.200 0.120 0.000 0.931 279 S CB 2.122 65.302 63.200 -0.032 0.000 1.068 279 S HN 0.698 nan 8.310 nan 0.000 0.480 280 V N 3.001 123.085 119.914 0.284 0.000 2.577 280 V HA 0.569 4.689 4.120 -0.000 0.000 0.303 280 V C -1.199 174.804 176.094 -0.151 0.000 1.042 280 V CA -0.641 61.712 62.300 0.089 0.000 0.872 280 V CB 1.576 33.381 31.823 -0.031 0.000 0.998 280 V HN 0.912 nan 8.190 nan 0.000 0.423 281 L N 4.663 125.625 121.223 -0.436 0.000 2.295 281 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 281 L C 0.090 176.807 176.870 -0.254 0.000 1.018 281 L CA 0.403 54.874 54.840 -0.615 0.000 0.841 281 L CB 1.447 42.848 42.059 -1.096 0.000 1.218 281 L HN 0.669 nan 8.230 nan 0.000 0.424 282 S N 4.754 120.268 115.700 -0.310 0.000 2.442 282 S HA 0.648 5.118 4.470 -0.000 0.000 0.297 282 S C -0.681 173.970 174.600 0.085 0.000 1.131 282 S CA -0.405 57.771 58.200 -0.039 0.000 1.092 282 S CB 0.468 63.701 63.200 0.054 0.000 0.998 282 S HN 0.734 nan 8.310 nan 0.000 0.478 283 E N 2.459 122.796 120.200 0.229 0.000 2.290 283 E HA 0.467 4.817 4.350 -0.000 0.000 0.274 283 E C 0.184 176.954 176.600 0.284 0.000 0.889 283 E CA -0.792 55.746 56.400 0.229 0.000 0.760 283 E CB 1.558 31.396 29.700 0.229 0.000 1.206 283 E HN 0.952 nan 8.360 nan 0.000 0.419 284 G N 3.127 112.062 108.800 0.226 0.000 2.356 284 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.296 284 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.296 284 G C -0.146 174.877 174.900 0.205 0.000 1.022 284 G CA 0.136 45.361 45.100 0.207 0.000 0.961 284 G HN 0.450 nan 8.290 nan 0.000 0.510 285 N N -0.396 118.429 118.700 0.209 0.000 2.495 285 N HA 0.532 5.272 4.740 -0.000 0.000 0.280 285 N C -0.149 175.343 175.510 -0.030 0.000 1.168 285 N CA 0.060 53.173 53.050 0.105 0.000 0.978 285 N CB 1.635 40.175 38.487 0.088 0.000 1.191 285 N HN 0.226 nan 8.380 nan 0.000 0.497 286 S N 1.143 116.780 115.700 -0.105 0.000 2.474 286 S HA 0.547 5.017 4.470 -0.000 0.000 0.321 286 S C -1.370 173.139 174.600 -0.152 0.000 1.080 286 S CA -0.654 57.512 58.200 -0.057 0.000 1.106 286 S CB -0.359 62.849 63.200 0.013 0.000 0.984 286 S HN 0.302 nan 8.310 nan 0.000 0.464 287 F N 3.136 123.172 119.950 0.144 0.000 2.375 287 F HA 0.358 4.884 4.527 -0.000 0.000 0.361 287 F C 0.647 176.452 175.800 0.007 0.000 1.117 287 F CA -0.570 57.467 58.000 0.061 0.000 1.037 287 F CB 1.979 40.947 39.000 -0.054 0.000 1.192 287 F HN 0.356 nan 8.300 nan 0.000 0.452 288 T N 5.528 120.165 114.554 0.138 0.000 2.963 288 T HA 0.464 4.813 4.350 -0.000 0.000 0.343 288 T C -0.334 174.359 174.700 -0.012 0.000 1.146 288 T CA -0.338 61.797 62.100 0.058 0.000 1.016 288 T CB 0.073 68.968 68.868 0.045 0.000 1.046 288 T HN 0.142 nan 8.240 nan 0.000 0.496 289 I N 3.066 123.595 120.570 -0.068 0.000 2.390 289 I HA 0.485 4.655 4.170 -0.000 0.000 0.283 289 I C 0.793 176.863 176.117 -0.079 0.000 1.016 289 I CA -1.329 59.867 61.300 -0.173 0.000 1.151 289 I CB 0.423 38.189 38.000 -0.390 0.000 1.293 289 I HN 0.529 nan 8.210 nan 0.000 0.458 290 A N 5.744 128.539 122.820 -0.041 0.000 2.466 290 A HA 0.247 4.567 4.320 -0.000 0.000 0.238 290 A C 1.052 178.636 177.584 0.001 0.000 1.074 290 A CA 0.087 52.119 52.037 -0.008 0.000 0.774 290 A CB -0.049 18.956 19.000 0.007 0.000 1.015 290 A HN 0.853 nan 8.150 nan 0.000 0.498 291 N N -1.865 116.841 118.700 0.010 0.000 2.725 291 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 291 N C -0.837 174.686 175.510 0.023 0.000 1.103 291 N CA 1.280 54.341 53.050 0.019 0.000 0.707 291 N CB -1.110 37.394 38.487 0.029 0.000 1.043 291 N HN 0.642 nan 8.380 nan 0.000 0.553 292 L N 0.693 121.922 121.223 0.010 0.000 2.415 292 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 292 L C 0.356 177.231 176.870 0.008 0.000 0.984 292 L CA -0.507 54.340 54.840 0.012 0.000 0.853 292 L CB 1.532 43.585 42.059 -0.010 0.000 1.215 292 L HN 0.188 nan 8.230 nan 0.000 0.419 293 S N 3.235 118.942 115.700 0.013 0.000 2.614 293 S HA 0.570 5.040 4.470 -0.000 0.000 0.265 293 S C 1.405 176.013 174.600 0.013 0.000 1.303 293 S CA -0.074 58.134 58.200 0.013 0.000 1.000 293 S CB 1.421 64.630 63.200 0.014 0.000 0.935 293 S HN 0.873 nan 8.310 nan 0.000 0.551 294 A N 1.689 124.518 122.820 0.016 0.000 1.978 294 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 294 A C 2.371 179.965 177.584 0.017 0.000 1.170 294 A CA 1.854 53.902 52.037 0.019 0.000 0.636 294 A CB -1.598 17.416 19.000 0.024 0.000 0.810 294 A HN 1.341 nan 8.150 nan 0.000 0.448 295 S N -0.835 114.873 115.700 0.014 0.000 2.474 295 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 295 S C 1.151 175.757 174.600 0.010 0.000 0.997 295 S CA 1.068 59.275 58.200 0.012 0.000 0.949 295 S CB -0.044 63.162 63.200 0.010 0.000 0.766 295 S HN 0.402 nan 8.310 nan 0.000 0.517 296 K N 1.072 121.478 120.400 0.009 0.000 2.498 296 K HA 0.509 4.829 4.320 -0.000 0.000 0.207 296 K C 1.495 178.096 176.600 0.003 0.000 1.033 296 K CA 0.449 56.741 56.287 0.008 0.000 1.138 296 K CB -0.068 32.441 32.500 0.015 0.000 0.860 296 K HN 0.382 nan 8.250 nan 0.000 0.490 297 A N 0.376 123.196 122.820 -0.001 0.000 1.986 297 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 297 A C 2.109 179.669 177.584 -0.039 0.000 1.171 297 A CA 1.520 53.545 52.037 -0.020 0.000 0.640 297 A CB -0.857 18.144 19.000 0.001 0.000 0.811 297 A HN 0.431 nan 8.150 nan 0.000 0.451 298 c N -0.684 117.909 118.600 -0.011 0.000 2.430 298 c HA -0.018 4.552 4.570 -0.000 0.000 0.288 298 c C 2.455 176.525 174.090 -0.034 0.000 1.448 298 c CA 1.108 57.432 56.329 -0.008 0.000 1.784 298 c CB -1.408 41.114 42.510 0.020 0.000 1.776 298 c HN 0.709 nan 8.230 nan 0.000 0.547 299 K N 1.419 121.807 120.400 -0.020 0.000 2.280 299 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 299 K C 1.851 178.460 176.600 0.015 0.000 1.047 299 K CA 1.502 57.794 56.287 0.009 0.000 0.942 299 K CB 0.016 32.557 32.500 0.069 0.000 0.739 299 K HN 0.529 nan 8.250 nan 0.000 0.457 300 V N -1.562 118.306 119.914 -0.077 0.000 2.759 300 V HA 0.005 4.125 4.120 -0.000 0.000 0.256 300 V C 0.904 176.872 176.094 -0.209 0.000 1.080 300 V CA 0.712 62.895 62.300 -0.196 0.000 1.101 300 V CB -0.064 31.323 31.823 -0.726 0.000 0.698 300 V HN 0.063 nan 8.190 nan 0.000 0.477 301 V N 1.154 120.937 119.914 -0.218 0.000 2.444 301 V HA 0.574 4.694 4.120 -0.000 0.000 0.294 301 V C -0.469 175.500 176.094 -0.208 0.000 1.022 301 V CA -0.854 61.252 62.300 -0.324 0.000 0.850 301 V CB 1.535 32.817 31.823 -0.901 0.000 0.992 301 V HN 0.569 nan 8.190 nan 0.000 0.426 302 K N 5.888 126.127 120.400 -0.269 0.000 2.244 302 K HA 0.510 4.830 4.320 -0.000 0.000 0.260 302 K C -0.600 175.817 176.600 -0.305 0.000 0.951 302 K CA -0.758 55.284 56.287 -0.408 0.000 0.826 302 K CB 1.446 33.383 32.500 -0.938 0.000 1.108 302 K HN 0.739 nan 8.250 nan 0.000 0.433 303 K N 4.012 124.294 120.400 -0.196 0.000 2.172 303 K HA 0.200 4.520 4.320 -0.000 0.000 0.276 303 K C -0.655 175.667 176.600 -0.464 0.000 1.013 303 K CA -0.259 55.985 56.287 -0.072 0.000 0.913 303 K CB 0.548 32.973 32.500 -0.126 0.000 1.055 303 K HN 0.497 nan 8.250 nan 0.000 0.461 304 F N 1.839 121.761 119.950 -0.047 0.000 2.294 304 F HA 0.171 4.698 4.527 -0.000 0.000 0.241 304 F C 1.579 177.343 175.800 -0.060 0.000 1.009 304 F CA -0.209 57.746 58.000 -0.075 0.000 1.165 304 F CB -0.095 38.857 39.000 -0.080 0.000 1.445 304 F HN 0.563 nan 8.300 nan 0.000 0.632 305 N N -0.649 118.151 118.700 0.166 0.000 2.143 305 N HA 0.241 4.981 4.740 -0.000 0.000 0.222 305 N C -0.022 175.500 175.510 0.019 0.000 1.264 305 N CA 0.220 53.298 53.050 0.048 0.000 0.897 305 N CB 0.544 39.040 38.487 0.015 0.000 1.092 305 N HN 0.340 nan 8.380 nan 0.000 0.516 306 G N -1.314 107.527 108.800 0.068 0.000 2.552 306 G HA2 0.443 4.403 3.960 -0.000 0.000 0.318 306 G HA3 0.443 4.403 3.960 -0.000 0.000 0.318 306 G C 0.257 175.237 174.900 0.134 0.000 1.240 306 G CA -0.052 45.085 45.100 0.062 0.000 1.002 306 G HN 0.244 nan 8.290 nan 0.000 0.493 307 S N -1.812 113.987 115.700 0.164 0.000 2.700 307 S HA 0.210 4.680 4.470 -0.000 0.000 0.272 307 S C 0.100 174.903 174.600 0.339 0.000 1.052 307 S CA -0.231 58.123 58.200 0.257 0.000 1.317 307 S CB 0.347 63.605 63.200 0.096 0.000 1.212 307 S HN 0.314 nan 8.310 nan 0.000 0.675 308 I N 3.333 124.036 120.570 0.221 0.000 2.301 308 I HA 0.602 4.772 4.170 -0.000 0.000 0.292 308 I C -0.765 175.493 176.117 0.236 0.000 1.046 308 I CA -0.593 60.819 61.300 0.185 0.000 1.282 308 I CB 0.047 38.081 38.000 0.057 0.000 1.409 308 I HN 0.417 nan 8.210 nan 0.000 0.484 309 F N 5.055 125.034 119.950 0.047 0.000 2.622 309 F HA 0.517 5.044 4.527 -0.000 0.000 0.318 309 F C -1.078 174.715 175.800 -0.011 0.000 1.135 309 F CA -0.185 57.752 58.000 -0.105 0.000 1.015 309 F CB 1.672 40.340 39.000 -0.553 0.000 1.275 309 F HN 0.305 nan 8.300 nan 0.000 0.457 310 S N 4.574 119.687 115.700 -0.978 0.000 2.549 310 S HA 0.450 4.920 4.470 -0.000 0.000 0.280 310 S C -2.035 171.988 174.600 -0.961 0.000 1.109 310 S CA -0.775 57.001 58.200 -0.706 0.000 0.905 310 S CB 2.132 65.185 63.200 -0.246 0.000 1.081 310 S HN 0.694 nan 8.310 nan 0.000 0.477 311 D N 1.490 121.577 120.400 -0.523 0.000 2.757 311 D HA 0.309 4.949 4.640 -0.000 0.000 0.249 311 D C -1.438 174.833 176.300 -0.049 0.000 1.168 311 D CA -0.396 53.461 54.000 -0.237 0.000 0.870 311 D CB 1.138 41.944 40.800 0.009 0.000 1.411 311 D HN 0.587 nan 8.370 nan 0.000 0.525 312 N N 1.418 120.123 118.700 0.008 0.000 2.442 312 N HA 0.444 5.184 4.740 -0.000 0.000 0.274 312 N C 0.459 176.024 175.510 0.093 0.000 1.002 312 N CA -0.551 52.525 53.050 0.043 0.000 0.910 312 N CB 1.847 40.351 38.487 0.029 0.000 1.244 312 N HN 0.606 nan 8.380 nan 0.000 0.492 313 G N 0.976 109.833 108.800 0.095 0.000 2.168 313 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.257 313 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.257 313 G C 0.131 175.120 174.900 0.149 0.000 0.997 313 G CA 0.236 45.402 45.100 0.110 0.000 0.708 313 G HN 0.512 nan 8.290 nan 0.000 0.520 314 S N -1.244 114.575 115.700 0.198 0.000 2.624 314 S HA 0.676 5.146 4.470 -0.000 0.000 0.263 314 S C 0.565 175.309 174.600 0.240 0.000 1.287 314 S CA 0.128 58.485 58.200 0.262 0.000 0.990 314 S CB 1.924 65.386 63.200 0.435 0.000 0.950 314 S HN 1.552 nan 8.310 nan 0.000 0.561 315 V N 0.244 120.313 119.914 0.260 0.000 2.823 315 V HA 0.831 4.950 4.120 -0.000 0.000 0.312 315 V C -1.177 175.085 176.094 0.280 0.000 1.072 315 V CA -1.042 61.386 62.300 0.214 0.000 0.937 315 V CB 1.563 33.472 31.823 0.143 0.000 1.013 315 V HN 0.607 nan 8.190 nan 0.000 0.430 316 L N 4.148 125.490 121.223 0.198 0.000 2.343 316 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 316 L C 0.169 177.103 176.870 0.107 0.000 0.996 316 L CA 0.264 55.207 54.840 0.172 0.000 0.831 316 L CB 1.031 43.149 42.059 0.098 0.000 1.232 316 L HN 0.870 nan 8.230 nan 0.000 0.413 317 N N 4.453 123.212 118.700 0.097 0.000 2.725 317 N HA -0.218 4.521 4.740 -0.000 0.000 0.251 317 N C 0.984 176.529 175.510 0.059 0.000 1.031 317 N CA 1.339 54.427 53.050 0.063 0.000 0.720 317 N CB -1.186 37.326 38.487 0.041 0.000 0.930 317 N HN 1.276 nan 8.380 nan 0.000 0.543 318 G N -2.547 106.295 108.800 0.070 0.000 2.225 318 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.254 318 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.254 318 G C 0.038 174.976 174.900 0.063 0.000 0.988 318 G CA 0.541 45.677 45.100 0.061 0.000 0.625 318 G HN 0.597 nan 8.290 nan 0.000 0.527 319 S N 0.327 116.069 115.700 0.069 0.000 2.532 319 S HA 0.796 5.266 4.470 -0.000 0.000 0.301 319 S C 0.484 175.134 174.600 0.083 0.000 1.083 319 S CA 0.090 58.330 58.200 0.067 0.000 1.025 319 S CB 1.856 65.088 63.200 0.054 0.000 1.056 319 S HN 1.625 nan 8.310 nan 0.000 0.494 320 A N 1.875 124.742 122.820 0.079 0.000 2.565 320 A HA 0.410 4.729 4.320 -0.000 0.000 0.237 320 A C 0.326 177.966 177.584 0.093 0.000 1.053 320 A CA -0.195 51.897 52.037 0.091 0.000 0.755 320 A CB -0.409 18.636 19.000 0.075 0.000 0.980 320 A HN 1.126 nan 8.150 nan 0.000 0.506 321 V N 0.304 120.287 119.914 0.115 0.000 2.628 321 V HA 0.725 4.845 4.120 -0.000 0.000 0.306 321 V C -0.694 175.463 176.094 0.106 0.000 1.045 321 V CA -0.832 61.532 62.300 0.106 0.000 0.905 321 V CB 1.898 33.792 31.823 0.119 0.000 0.997 321 V HN 0.816 nan 8.190 nan 0.000 0.436 322 D N 2.987 123.441 120.400 0.090 0.000 2.414 322 D HA 0.508 5.148 4.640 -0.000 0.000 0.232 322 D C 0.249 176.613 176.300 0.108 0.000 1.070 322 D CA -0.321 53.734 54.000 0.092 0.000 0.839 322 D CB 1.425 42.268 40.800 0.071 0.000 1.079 322 D HN 0.627 nan 8.370 nan 0.000 0.521 323 L N 2.853 124.166 121.223 0.150 0.000 2.857 323 L HA 0.123 4.462 4.340 -0.000 0.000 0.249 323 L C 1.916 178.927 176.870 0.235 0.000 1.172 323 L CA -0.079 54.885 54.840 0.206 0.000 0.980 323 L CB 0.093 42.344 42.059 0.320 0.000 1.299 323 L HN 0.393 nan 8.230 nan 0.000 0.535 324 S N -0.456 115.342 115.700 0.163 0.000 2.447 324 S HA -0.077 4.393 4.470 -0.000 0.000 0.233 324 S C 1.613 176.293 174.600 0.134 0.000 1.006 324 S CA 0.944 59.231 58.200 0.145 0.000 0.957 324 S CB -0.322 62.932 63.200 0.091 0.000 0.773 324 S HN 0.414 nan 8.310 nan 0.000 0.507 325 G N -0.544 108.324 108.800 0.113 0.000 3.523 325 G HA2 0.254 4.214 3.960 -0.000 0.000 0.270 325 G HA3 0.254 4.214 3.960 -0.000 0.000 0.270 325 G C 0.576 175.519 174.900 0.071 0.000 1.134 325 G CA -0.026 45.119 45.100 0.075 0.000 0.825 325 G HN 0.571 nan 8.290 nan 0.000 0.534 326 c N -0.074 118.610 118.600 0.140 0.000 2.697 326 c HA 0.483 5.052 4.570 -0.000 0.000 0.267 326 c C 2.047 176.102 174.090 -0.058 0.000 1.278 326 c CA 0.246 56.649 56.329 0.124 0.000 1.708 326 c CB -0.791 41.896 42.510 0.295 0.000 1.860 326 c HN 0.750 nan 8.230 nan 0.000 0.589 327 G N 0.073 108.828 108.800 -0.075 0.000 2.130 327 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 327 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 327 G C -0.289 174.343 174.900 -0.446 0.000 0.999 327 G CA -0.420 44.510 45.100 -0.283 0.000 0.686 327 G HN 0.419 nan 8.290 nan 0.000 0.515 328 F N 0.740 120.730 119.950 0.067 0.000 2.556 328 F HA 0.760 5.287 4.527 -0.000 0.000 0.327 328 F C 0.826 176.678 175.800 0.086 0.000 1.059 328 F CA -0.829 57.228 58.000 0.096 0.000 0.953 328 F CB 1.983 41.108 39.000 0.208 0.000 1.227 328 F HN 0.016 nan 8.300 nan 0.000 0.478 329 S N 0.648 116.513 115.700 0.274 0.000 2.585 329 S HA 0.661 5.131 4.470 -0.000 0.000 0.277 329 S C -0.109 174.585 174.600 0.157 0.000 1.241 329 S CA -0.832 57.461 58.200 0.155 0.000 1.041 329 S CB 1.373 64.629 63.200 0.094 0.000 0.987 329 S HN 0.759 nan 8.310 nan 0.000 0.512 330 A N 1.742 124.622 122.820 0.099 0.000 2.483 330 A HA 0.260 4.579 4.320 -0.000 0.000 0.238 330 A C -0.505 177.130 177.584 0.085 0.000 1.070 330 A CA -0.056 52.029 52.037 0.080 0.000 0.770 330 A CB -0.232 18.800 19.000 0.055 0.000 1.008 330 A HN 0.773 nan 8.150 nan 0.000 0.497 331 Y N 2.181 122.452 120.300 -0.048 0.000 2.436 331 Y HA 0.303 4.853 4.550 -0.000 0.000 0.343 331 Y C 1.563 177.443 175.900 -0.032 0.000 1.008 331 Y CA 0.816 58.888 58.100 -0.046 0.000 1.241 331 Y CB 0.790 39.195 38.460 -0.091 0.000 1.153 331 Y HN 0.739 nan 8.280 nan 0.000 0.521 332 T N -0.402 114.092 114.554 -0.100 0.000 2.990 332 T HA 0.106 4.456 4.350 -0.000 0.000 0.249 332 T C 0.640 175.313 174.700 -0.045 0.000 1.039 332 T CA 0.283 62.364 62.100 -0.031 0.000 1.036 332 T CB -0.505 68.337 68.868 -0.044 0.000 0.994 332 T HN 0.560 nan 8.240 nan 0.000 0.489 333 S N 1.440 117.018 115.700 -0.203 0.000 2.568 333 S HA 0.260 4.730 4.470 -0.000 0.000 0.282 333 S C -0.037 174.632 174.600 0.114 0.000 1.338 333 S CA -0.834 57.321 58.200 -0.075 0.000 1.045 333 S CB 0.814 63.919 63.200 -0.158 0.000 0.873 333 S HN 0.580 nan 8.310 nan 0.000 0.516 334 K N 1.372 121.831 120.400 0.098 0.000 2.218 334 K HA 0.278 4.598 4.320 -0.000 0.000 0.276 334 K C -0.643 175.995 176.600 0.063 0.000 1.022 334 K CA -0.715 55.615 56.287 0.072 0.000 0.946 334 K CB 0.322 32.838 32.500 0.026 0.000 1.000 334 K HN 0.581 nan 8.250 nan 0.000 0.468 335 I N 7.184 127.701 120.570 -0.087 0.000 2.312 335 I HA 0.113 4.282 4.170 -0.000 0.000 0.291 335 I C -1.172 174.687 176.117 -0.430 0.000 1.031 335 I CA -2.453 58.617 61.300 -0.384 0.000 1.293 335 I CB 0.988 38.606 38.000 -0.637 0.000 1.403 335 I HN 0.668 nan 8.210 nan 0.000 0.484 336 P HA -0.117 nan 4.420 nan 0.000 0.223 336 P C -0.157 177.018 177.300 -0.208 0.000 1.151 336 P CA 1.119 64.056 63.100 -0.271 0.000 0.787 336 P CB 0.036 31.622 31.700 -0.190 0.000 0.788 337 Y N -1.249 118.942 120.300 -0.180 0.000 2.457 337 Y HA 0.569 5.119 4.550 -0.000 0.000 0.333 337 Y C 0.568 176.493 175.900 0.042 0.000 1.119 337 Y CA -2.305 55.745 58.100 -0.083 0.000 1.143 337 Y CB 0.385 38.773 38.460 -0.121 0.000 1.230 337 Y HN -0.350 nan 8.280 nan 0.000 0.469 338 I N 3.760 124.452 120.570 0.203 0.000 2.575 338 I HA 0.136 4.305 4.170 -0.000 0.000 0.285 338 I C -0.307 175.968 176.117 0.263 0.000 1.085 338 I CA -0.446 60.919 61.300 0.107 0.000 1.403 338 I CB -0.111 37.905 38.000 0.026 0.000 1.409 338 I HN 0.933 nan 8.210 nan 0.000 0.557 339 Y N 2.159 122.440 120.300 -0.031 0.000 2.638 339 Y HA 0.627 5.176 4.550 -0.000 0.000 0.335 339 Y C -1.519 174.277 175.900 -0.173 0.000 1.155 339 Y CA -1.505 56.542 58.100 -0.089 0.000 1.046 339 Y CB 1.397 39.789 38.460 -0.114 0.000 1.303 339 Y HN 0.455 nan 8.280 nan 0.000 0.460 340 D N 1.192 121.537 120.400 -0.092 0.000 2.505 340 D HA 0.486 5.126 4.640 -0.000 0.000 0.250 340 D C -1.689 174.591 176.300 -0.032 0.000 1.164 340 D CA -0.395 53.529 54.000 -0.128 0.000 0.870 340 D CB 2.020 42.789 40.800 -0.052 0.000 1.160 340 D HN 0.626 nan 8.370 nan 0.000 0.549 341 V N 4.906 124.781 119.914 -0.066 0.000 2.389 341 V HA 0.202 4.322 4.120 -0.000 0.000 0.264 341 V C 0.452 176.599 176.094 0.089 0.000 1.049 341 V CA -0.461 61.884 62.300 0.076 0.000 0.932 341 V CB 0.782 32.650 31.823 0.075 0.000 1.011 341 V HN 0.542 nan 8.190 nan 0.000 0.475 342 Q N 6.055 125.938 119.800 0.139 0.000 2.327 342 Q HA 0.255 4.595 4.340 -0.000 0.000 0.254 342 Q C -2.343 173.714 176.000 0.096 0.000 0.952 342 Q CA -1.678 54.184 55.803 0.097 0.000 0.884 342 Q CB 0.522 29.320 28.738 0.100 0.000 1.224 342 Q HN 0.480 nan 8.270 nan 0.000 0.422 343 P HA -0.071 nan 4.420 nan 0.000 0.263 343 P C -0.741 176.604 177.300 0.075 0.000 1.195 343 P CA 0.016 63.157 63.100 0.068 0.000 0.762 343 P CB 0.382 32.112 31.700 0.049 0.000 0.799 344 M N 4.679 124.330 119.600 0.086 0.000 2.188 344 M HA 0.284 4.764 4.480 -0.000 0.000 0.354 344 M C -0.120 176.221 176.300 0.067 0.000 1.342 344 M CA 0.608 55.957 55.300 0.082 0.000 1.117 344 M CB -0.369 32.288 32.600 0.095 0.000 1.670 344 M HN 0.443 nan 8.290 nan 0.000 0.466 345 T N 0.234 114.821 114.554 0.056 0.000 2.865 345 T HA 0.515 4.865 4.350 -0.000 0.000 0.294 345 T C 0.883 175.607 174.700 0.041 0.000 1.119 345 T CA -0.165 61.963 62.100 0.047 0.000 1.007 345 T CB 0.926 69.818 68.868 0.040 0.000 1.225 345 T HN 0.699 nan 8.240 nan 0.000 0.515 346 T N -1.100 113.476 114.554 0.036 0.000 2.833 346 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 346 T C 1.370 176.085 174.700 0.024 0.000 1.054 346 T CA 1.400 63.518 62.100 0.030 0.000 1.135 346 T CB -0.578 68.306 68.868 0.027 0.000 0.869 346 T HN 0.654 nan 8.240 nan 0.000 0.466 347 E N 1.218 121.433 120.200 0.025 0.000 2.047 347 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 347 E C 1.974 178.588 176.600 0.023 0.000 0.987 347 E CA 0.641 57.055 56.400 0.022 0.000 0.799 347 E CB -0.633 29.081 29.700 0.023 0.000 0.752 347 E HN 0.399 nan 8.360 nan 0.000 0.449 348 L N 0.444 121.685 121.223 0.029 0.000 2.056 348 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 348 L C 2.042 178.926 176.870 0.022 0.000 1.078 348 L CA 1.949 56.808 54.840 0.032 0.000 0.749 348 L CB -0.787 41.299 42.059 0.045 0.000 0.901 348 L HN 0.115 nan 8.230 nan 0.000 0.433 349 A N -0.927 121.905 122.820 0.020 0.000 1.908 349 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 349 A C 2.282 179.862 177.584 -0.006 0.000 1.181 349 A CA 1.877 53.917 52.037 0.005 0.000 0.627 349 A CB -0.740 18.267 19.000 0.012 0.000 0.818 349 A HN 0.581 nan 8.150 nan 0.000 0.445 350 Q N -0.078 119.724 119.800 0.002 0.000 2.119 350 Q HA -0.111 4.229 4.340 -0.000 0.000 0.201 350 Q C 2.267 178.265 176.000 -0.003 0.000 0.972 350 Q CA 2.063 57.865 55.803 -0.002 0.000 0.847 350 Q CB -0.525 28.216 28.738 0.005 0.000 0.903 350 Q HN 0.564 nan 8.270 nan 0.000 0.433 351 S N -0.815 114.888 115.700 0.005 0.000 2.368 351 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 351 S C 1.835 176.435 174.600 -0.000 0.000 1.030 351 S CA 1.273 59.478 58.200 0.009 0.000 0.999 351 S CB -0.323 62.889 63.200 0.020 0.000 0.844 351 S HN 0.502 nan 8.310 nan 0.000 0.459 352 I N 0.929 121.492 120.570 -0.012 0.000 2.226 352 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 352 I C 2.538 178.614 176.117 -0.068 0.000 1.100 352 I CA 1.433 62.709 61.300 -0.040 0.000 1.374 352 I CB -0.763 37.205 38.000 -0.053 0.000 1.057 352 I HN 0.321 nan 8.210 nan 0.000 0.413 353 T N 0.102 114.620 114.554 -0.060 0.000 2.746 353 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 353 T C 1.461 176.132 174.700 -0.048 0.000 1.039 353 T CA 1.501 63.560 62.100 -0.068 0.000 1.142 353 T CB -0.282 68.557 68.868 -0.049 0.000 0.866 353 T HN 0.312 nan 8.240 nan 0.000 0.444 354 D N 0.760 121.146 120.400 -0.025 0.000 2.219 354 D HA -0.030 4.610 4.640 -0.000 0.000 0.205 354 D C 1.866 178.168 176.300 0.003 0.000 0.970 354 D CA 0.818 54.813 54.000 -0.010 0.000 0.851 354 D CB -0.303 40.496 40.800 -0.000 0.000 0.943 354 D HN 0.355 nan 8.370 nan 0.000 0.488 355 N N -0.272 118.432 118.700 0.008 0.000 2.254 355 N HA 0.087 4.827 4.740 -0.000 0.000 0.190 355 N C -0.239 175.301 175.510 0.050 0.000 1.107 355 N CA -0.073 53.012 53.050 0.059 0.000 0.869 355 N CB 0.422 38.955 38.487 0.077 0.000 0.983 355 N HN -0.060 nan 8.380 nan 0.000 0.487 356 A N -0.180 122.605 122.820 -0.059 0.000 2.340 356 A HA 0.650 4.970 4.320 -0.000 0.000 0.268 356 A C 0.877 178.405 177.584 -0.093 0.000 1.100 356 A CA 0.292 52.236 52.037 -0.155 0.000 0.803 356 A CB -0.219 18.644 19.000 -0.229 0.000 1.043 356 A HN 0.525 nan 8.150 nan 0.000 0.488 357 G N 0.334 109.057 108.800 -0.129 0.000 2.710 357 G HA2 0.268 4.228 3.960 -0.000 0.000 0.668 357 G HA3 0.268 4.228 3.960 -0.000 0.000 0.668 357 G C 0.031 174.965 174.900 0.057 0.000 1.320 357 G CA -0.126 44.933 45.100 -0.069 0.000 0.860 357 G HN 2.201 nan 8.290 nan 0.000 0.538 358 S N -0.483 115.235 115.700 0.030 0.000 2.593 358 S HA 0.602 5.072 4.470 -0.000 0.000 0.269 358 S C 1.722 176.339 174.600 0.029 0.000 1.334 358 S CA 1.078 59.304 58.200 0.044 0.000 1.015 358 S CB 1.368 64.607 63.200 0.064 0.000 0.912 358 S HN 2.893 nan 8.310 nan 0.000 0.541 359 G N 1.320 110.110 108.800 -0.016 0.000 2.179 359 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 359 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 359 G C 0.330 175.197 174.900 -0.055 0.000 0.977 359 G CA 0.510 45.587 45.100 -0.037 0.000 0.641 359 G HN 0.738 nan 8.290 nan 0.000 0.533 360 K N -0.729 119.629 120.400 -0.070 0.000 2.469 360 K HA 0.426 4.746 4.320 -0.000 0.000 0.204 360 K C 0.853 177.254 176.600 -0.331 0.000 1.047 360 K CA -0.522 55.710 56.287 -0.092 0.000 1.072 360 K CB 0.802 33.326 32.500 0.040 0.000 0.863 360 K HN 0.321 nan 8.250 nan 0.000 0.530 361 L N 0.000 120.940 121.223 -0.472 0.000 2.949 361 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 361 L CA 0.000 54.449 54.840 -0.652 0.000 0.813 361 L CB 0.000 41.800 42.059 -0.431 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502