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 2pu4_1_B DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL AARPVKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.389 177.584 -0.325 0.000 1.274 4 A CA 0.000 51.805 52.037 -0.387 0.000 0.836 4 A CB 0.000 18.761 19.000 -0.398 0.000 0.831 5 P HA -0.003 nan 4.420 nan 0.000 0.264 5 P C 0.922 178.080 177.300 -0.238 0.000 1.179 5 P CA 0.084 63.013 63.100 -0.287 0.000 0.763 5 P CB 0.565 32.048 31.700 -0.362 0.000 0.806 6 Q N 2.265 121.981 119.800 -0.140 0.000 2.152 6 Q HA -0.300 4.040 4.340 0.000 0.000 0.206 6 Q C 1.844 177.771 176.000 -0.121 0.000 0.985 6 Q CA 1.817 57.565 55.803 -0.091 0.000 0.863 6 Q CB -0.043 28.664 28.738 -0.051 0.000 0.904 6 Q HN 0.540 nan 8.270 nan 0.000 0.422 7 Q N -0.029 119.670 119.800 -0.169 0.000 2.096 7 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 7 Q C 2.115 177.975 176.000 -0.234 0.000 0.982 7 Q CA 1.597 57.288 55.803 -0.186 0.000 0.850 7 Q CB -0.086 28.522 28.738 -0.217 0.000 0.901 7 Q HN 0.516 nan 8.270 nan 0.000 0.422 8 I N 0.756 121.134 120.570 -0.321 0.000 2.193 8 I HA -0.268 3.902 4.170 0.000 0.000 0.240 8 I C 1.928 177.898 176.117 -0.244 0.000 1.084 8 I CA 0.808 61.925 61.300 -0.306 0.000 1.365 8 I CB -0.537 37.233 38.000 -0.383 0.000 1.064 8 I HN 0.236 nan 8.210 nan 0.000 0.410 9 N N 1.014 119.612 118.700 -0.170 0.000 2.094 9 N HA -0.255 4.486 4.740 0.000 0.000 0.191 9 N C 1.506 176.842 175.510 -0.290 0.000 1.023 9 N CA 1.834 54.746 53.050 -0.230 0.000 0.857 9 N CB -0.630 37.874 38.487 0.030 0.000 1.013 9 N HN 0.383 nan 8.380 nan 0.000 0.426 10 D N 0.423 120.754 120.400 -0.115 0.000 2.078 10 D HA -0.095 4.545 4.640 0.000 0.000 0.193 10 D C 1.909 178.167 176.300 -0.071 0.000 0.990 10 D CA 0.620 54.598 54.000 -0.037 0.000 0.827 10 D CB -0.274 40.507 40.800 -0.032 0.000 0.975 10 D HN 0.140 nan 8.370 nan 0.000 0.451 11 I N -0.201 120.295 120.570 -0.123 0.000 2.252 11 I HA -0.157 4.013 4.170 0.000 0.000 0.245 11 I C 2.208 178.245 176.117 -0.134 0.000 1.102 11 I CA 0.766 62.004 61.300 -0.104 0.000 1.385 11 I CB -0.226 37.714 38.000 -0.101 0.000 1.064 11 I HN -0.045 nan 8.210 nan 0.000 0.414 12 V N 0.652 120.405 119.914 -0.269 0.000 2.255 12 V HA -0.374 3.746 4.120 0.000 0.000 0.247 12 V C 2.380 178.385 176.094 -0.149 0.000 1.051 12 V CA 2.611 64.700 62.300 -0.352 0.000 1.018 12 V CB -1.229 30.060 31.823 -0.890 0.000 0.641 12 V HN 0.524 nan 8.190 nan 0.000 0.445 13 H N -0.354 118.687 119.070 -0.047 0.000 2.353 13 H HA -0.107 4.449 4.556 0.000 0.000 0.300 13 H C 2.577 177.933 175.328 0.047 0.000 1.090 13 H CA 1.480 57.581 56.048 0.089 0.000 1.327 13 H CB -0.042 29.779 29.762 0.098 0.000 1.383 13 H HN 0.284 nan 8.280 nan 0.000 0.508 14 R N -0.159 120.414 120.500 0.122 0.000 2.148 14 R HA -0.052 4.288 4.340 0.000 0.000 0.227 14 R C 1.825 178.139 176.300 0.023 0.000 1.103 14 R CA 1.535 57.672 56.100 0.063 0.000 0.983 14 R CB 0.008 30.331 30.300 0.039 0.000 0.874 14 R HN 0.307 nan 8.270 nan 0.000 0.451 15 T N 0.749 115.302 114.554 -0.002 0.000 2.939 15 T HA 0.093 4.443 4.350 0.000 0.000 0.254 15 T C 1.779 176.438 174.700 -0.068 0.000 1.041 15 T CA 0.479 62.566 62.100 -0.021 0.000 1.142 15 T CB 0.199 69.058 68.868 -0.016 0.000 0.874 15 T HN 0.009 nan 8.240 nan 0.000 0.452 16 I N 1.761 122.262 120.570 -0.116 0.000 2.585 16 I HA -0.015 4.155 4.170 0.000 0.000 0.254 16 I C 2.521 178.394 176.117 -0.407 0.000 1.129 16 I CA 1.074 62.180 61.300 -0.322 0.000 1.455 16 I CB -1.666 35.983 38.000 -0.584 0.000 1.111 16 I HN 0.231 nan 8.210 nan 0.000 0.433 17 T N 3.122 117.556 114.554 -0.200 0.000 2.635 17 T HA -0.091 4.259 4.350 0.000 0.000 0.267 17 T C -0.224 174.399 174.700 -0.128 0.000 1.040 17 T CA 1.788 63.807 62.100 -0.134 0.000 1.156 17 T CB -1.563 67.344 68.868 0.065 0.000 0.863 17 T HN 0.286 nan 8.240 nan 0.000 0.430 18 P HA 0.012 nan 4.420 nan 0.000 0.219 18 P C 1.780 179.019 177.300 -0.103 0.000 1.150 18 P CA 0.698 63.758 63.100 -0.067 0.000 0.814 18 P CB -0.200 31.481 31.700 -0.033 0.000 0.787 19 L N -0.105 121.033 121.223 -0.142 0.000 2.042 19 L HA -0.142 4.198 4.340 0.000 0.000 0.210 19 L C 2.492 179.217 176.870 -0.242 0.000 1.076 19 L CA 1.724 56.461 54.840 -0.172 0.000 0.749 19 L CB -1.235 40.713 42.059 -0.185 0.000 0.893 19 L HN -0.193 nan 8.230 nan 0.000 0.432 20 I N -0.797 119.600 120.570 -0.290 0.000 2.226 20 I HA -0.263 3.907 4.170 0.000 0.000 0.245 20 I C 2.520 178.540 176.117 -0.160 0.000 1.100 20 I CA 1.349 62.487 61.300 -0.271 0.000 1.374 20 I CB -0.384 37.423 38.000 -0.321 0.000 1.057 20 I HN 0.367 nan 8.210 nan 0.000 0.413 21 E N 0.507 120.636 120.200 -0.118 0.000 2.031 21 E HA -0.271 4.079 4.350 0.000 0.000 0.193 21 E C 2.252 178.814 176.600 -0.063 0.000 0.994 21 E CA 1.424 57.783 56.400 -0.068 0.000 0.800 21 E CB -0.092 29.580 29.700 -0.046 0.000 0.752 21 E HN 0.557 nan 8.360 nan 0.000 0.447 22 Q N -0.044 119.715 119.800 -0.068 0.000 2.135 22 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 22 Q C 1.852 177.823 176.000 -0.048 0.000 0.981 22 Q CA 1.053 56.828 55.803 -0.047 0.000 0.856 22 Q CB 0.086 28.801 28.738 -0.039 0.000 0.902 22 Q HN 0.153 nan 8.270 nan 0.000 0.425 23 Q N 0.191 119.937 119.800 -0.090 0.000 2.319 23 Q HA 0.085 4.425 4.340 0.000 0.000 0.202 23 Q C -0.389 175.569 176.000 -0.070 0.000 0.896 23 Q CA 0.124 55.878 55.803 -0.082 0.000 0.942 23 Q CB 0.579 29.206 28.738 -0.185 0.000 1.083 23 Q HN 0.282 nan 8.270 nan 0.000 0.510 24 K N 0.941 121.299 120.400 -0.070 0.000 3.278 24 K HA -0.189 4.131 4.320 0.000 0.000 0.270 24 K C -0.566 176.000 176.600 -0.056 0.000 0.955 24 K CA 0.294 56.549 56.287 -0.054 0.000 0.723 24 K CB -1.875 30.606 32.500 -0.032 0.000 1.382 24 K HN 0.265 nan 8.250 nan 0.000 0.461 25 I N 0.822 121.336 120.570 -0.093 0.000 2.371 25 I HA 0.045 4.215 4.170 0.000 0.000 0.290 25 I C -1.024 175.094 176.117 0.001 0.000 1.028 25 I CA -2.183 59.077 61.300 -0.066 0.000 1.345 25 I CB 0.987 38.882 38.000 -0.175 0.000 1.407 25 I HN 0.029 nan 8.210 nan 0.000 0.501 26 P HA 0.025 nan 4.420 nan 0.000 0.216 26 P C 0.355 177.770 177.300 0.191 0.000 1.153 26 P CA 0.473 63.604 63.100 0.051 0.000 0.844 26 P CB 0.310 31.946 31.700 -0.106 0.000 0.787 27 G N -1.118 107.836 108.800 0.256 0.000 2.667 27 G HA2 0.699 4.659 3.960 0.000 0.000 0.298 27 G HA3 0.699 4.659 3.960 0.000 0.000 0.298 27 G C -1.848 173.320 174.900 0.448 0.000 1.377 27 G CA -0.385 44.934 45.100 0.365 0.000 0.964 27 G HN 0.030 nan 8.290 nan 0.000 0.493 28 M N 1.218 121.117 119.600 0.498 0.000 2.365 28 M HA 0.679 5.159 4.480 0.000 0.000 0.287 28 M C -1.338 175.304 176.300 0.570 0.000 1.154 28 M CA -0.506 55.053 55.300 0.431 0.000 0.941 28 M CB 2.283 35.005 32.600 0.204 0.000 1.704 28 M HN 0.900 nan 8.290 nan 0.000 0.479 29 A N 3.676 126.671 122.820 0.292 0.000 2.356 29 A HA 0.860 5.180 4.320 0.000 0.000 0.310 29 A C -1.667 176.117 177.584 0.334 0.000 1.075 29 A CA -0.612 51.629 52.037 0.340 0.000 0.746 29 A CB 1.608 20.752 19.000 0.240 0.000 1.221 29 A HN 0.598 nan 8.150 nan 0.000 0.443 30 V N 1.232 121.461 119.914 0.525 0.000 2.656 30 V HA 0.773 4.893 4.120 0.000 0.000 0.307 30 V C 0.162 176.557 176.094 0.501 0.000 1.051 30 V CA -0.266 62.325 62.300 0.485 0.000 0.893 30 V CB 1.773 33.921 31.823 0.542 0.000 0.999 30 V HN 1.328 nan 8.190 nan 0.000 0.426 31 A N 4.348 127.394 122.820 0.376 0.000 2.330 31 A HA 0.854 5.174 4.320 0.000 0.000 0.313 31 A C -0.915 176.802 177.584 0.220 0.000 1.124 31 A CA -0.523 51.689 52.037 0.291 0.000 0.774 31 A CB 1.519 20.678 19.000 0.265 0.000 1.198 31 A HN 0.652 nan 8.150 nan 0.000 0.465 32 V N 3.418 123.470 119.914 0.229 0.000 2.427 32 V HA 0.365 4.485 4.120 0.000 0.000 0.286 32 V C -0.581 175.600 176.094 0.145 0.000 1.034 32 V CA -0.297 62.118 62.300 0.191 0.000 0.893 32 V CB 1.259 33.218 31.823 0.226 0.000 0.982 32 V HN 0.709 nan 8.190 nan 0.000 0.452 33 I N 5.584 126.208 120.570 0.090 0.000 2.312 33 I HA 0.382 4.552 4.170 0.000 0.000 0.290 33 I C -0.706 175.500 176.117 0.149 0.000 1.008 33 I CA -0.211 61.114 61.300 0.043 0.000 1.226 33 I CB 0.807 38.771 38.000 -0.060 0.000 1.371 33 I HN 0.596 nan 8.210 nan 0.000 0.468 34 Y N 5.236 125.584 120.300 0.079 0.000 2.346 34 Y HA 0.348 4.898 4.550 -0.000 0.000 0.332 34 Y C 0.166 176.106 175.900 0.067 0.000 0.985 34 Y CA -0.943 57.211 58.100 0.091 0.000 1.112 34 Y CB 1.240 39.796 38.460 0.160 0.000 1.170 34 Y HN 0.683 nan 8.280 nan 0.000 0.447 35 Q N 4.514 124.051 119.800 -0.440 0.000 2.411 35 Q HA -0.264 4.076 4.340 0.000 0.000 0.305 35 Q C 1.121 177.029 176.000 -0.152 0.000 1.273 35 Q CA 1.309 56.919 55.803 -0.320 0.000 0.895 35 Q CB -1.526 27.003 28.738 -0.347 0.000 1.198 35 Q HN 1.365 nan 8.270 nan 0.000 0.470 36 G N -0.891 107.830 108.800 -0.133 0.000 2.184 36 G HA2 -0.349 3.611 3.960 0.000 0.000 0.264 36 G HA3 -0.349 3.611 3.960 0.000 0.000 0.264 36 G C 0.019 174.848 174.900 -0.118 0.000 0.975 36 G CA 0.651 45.677 45.100 -0.123 0.000 0.642 36 G HN 0.317 nan 8.290 nan 0.000 0.536 37 K N 1.250 121.588 120.400 -0.104 0.000 2.207 37 K HA 0.553 4.873 4.320 0.000 0.000 0.255 37 K C -2.676 173.673 176.600 -0.418 0.000 0.941 37 K CA -1.997 54.153 56.287 -0.228 0.000 0.825 37 K CB 2.809 35.180 32.500 -0.216 0.000 1.119 37 K HN 0.055 nan 8.250 nan 0.000 0.430 38 P HA 0.230 nan 4.420 nan 0.000 0.292 38 P C -1.525 175.064 177.300 -1.186 0.000 1.283 38 P CA -0.428 62.258 63.100 -0.690 0.000 0.835 38 P CB 0.577 31.952 31.700 -0.543 0.000 1.017 39 Y N 1.318 121.305 120.300 -0.521 0.000 2.391 39 Y HA 0.451 5.001 4.550 0.000 0.000 0.341 39 Y C -0.123 175.443 175.900 -0.558 0.000 0.965 39 Y CA -0.628 57.182 58.100 -0.484 0.000 1.067 39 Y CB 1.749 40.103 38.460 -0.176 0.000 1.199 39 Y HN 0.279 nan 8.280 nan 0.000 0.450 40 Y N 2.512 122.687 120.300 -0.209 0.000 2.446 40 Y HA 0.697 5.247 4.550 0.001 0.000 0.338 40 Y C -0.962 174.552 175.900 -0.643 0.000 1.055 40 Y CA -1.634 56.341 58.100 -0.208 0.000 1.101 40 Y CB 1.279 39.670 38.460 -0.115 0.000 1.221 40 Y HN 0.384 nan 8.280 nan 0.000 0.460 41 F N 0.139 120.167 119.950 0.130 0.000 2.581 41 F HA 0.626 5.153 4.527 0.000 0.000 0.311 41 F C -0.454 175.187 175.800 -0.265 0.000 1.113 41 F CA -0.992 56.889 58.000 -0.197 0.000 0.935 41 F CB 2.431 41.270 39.000 -0.269 0.000 1.232 41 F HN 0.398 nan 8.300 nan 0.000 0.445 42 T N -1.135 113.212 114.554 -0.344 0.000 2.912 42 T HA 0.645 4.995 4.350 0.000 0.000 0.299 42 T C -1.471 173.074 174.700 -0.257 0.000 1.052 42 T CA -0.728 61.318 62.100 -0.090 0.000 0.996 42 T CB 1.621 70.496 68.868 0.010 0.000 1.070 42 T HN 0.597 nan 8.240 nan 0.000 0.465 43 W N 0.660 122.053 121.300 0.154 0.000 3.033 43 W HA 0.513 5.173 4.660 0.000 0.000 0.336 43 W C 0.958 177.513 176.519 0.061 0.000 1.173 43 W CA -0.296 57.108 57.345 0.097 0.000 1.185 43 W CB 1.755 31.279 29.460 0.107 0.000 1.425 43 W HN 1.349 nan 8.180 nan 0.000 0.536 44 G N 1.357 110.284 108.800 0.212 0.000 2.582 44 G HA2 -0.327 3.633 3.960 0.000 0.000 0.288 44 G HA3 -0.327 3.633 3.960 0.000 0.000 0.288 44 G C -1.509 173.299 174.900 -0.154 0.000 1.247 44 G CA 0.313 45.457 45.100 0.072 0.000 0.972 44 G HN 0.503 nan 8.290 nan 0.000 0.557 45 Y N 0.202 120.602 120.300 0.167 0.000 2.376 45 Y HA 0.605 5.155 4.550 -0.000 0.000 0.340 45 Y C 1.287 177.305 175.900 0.197 0.000 0.965 45 Y CA 0.105 58.291 58.100 0.145 0.000 1.078 45 Y CB 1.984 40.489 38.460 0.074 0.000 1.193 45 Y HN 0.772 nan 8.280 nan 0.000 0.452 46 A N 1.173 124.172 122.820 0.298 0.000 1.970 46 A HA -0.013 4.307 4.320 0.000 0.000 0.216 46 A C 0.188 178.002 177.584 0.384 0.000 1.170 46 A CA 1.435 53.626 52.037 0.257 0.000 0.645 46 A CB 0.063 19.143 19.000 0.133 0.000 0.816 46 A HN 0.633 nan 8.150 nan 0.000 0.447 47 D N -1.275 119.373 120.400 0.413 0.000 2.479 47 D HA 0.386 5.027 4.640 0.000 0.000 0.246 47 D C 0.578 177.047 176.300 0.283 0.000 1.336 47 D CA -0.459 53.797 54.000 0.426 0.000 0.967 47 D CB 0.650 41.682 40.800 0.386 0.000 1.275 47 D HN 0.116 nan 8.370 nan 0.000 0.577 48 I N 2.161 122.824 120.570 0.156 0.000 2.179 48 I HA -0.211 3.959 4.170 0.000 0.000 0.242 48 I C 2.445 178.467 176.117 -0.158 0.000 1.088 48 I CA 1.294 62.485 61.300 -0.181 0.000 1.357 48 I CB -0.085 37.694 38.000 -0.368 0.000 1.051 48 I HN 0.442 nan 8.210 nan 0.000 0.409 49 A N 0.748 123.531 122.820 -0.062 0.000 1.902 49 A HA -0.193 4.127 4.320 0.000 0.000 0.217 49 A C 2.200 179.764 177.584 -0.032 0.000 1.181 49 A CA 1.606 53.600 52.037 -0.071 0.000 0.623 49 A CB -0.377 18.571 19.000 -0.086 0.000 0.818 49 A HN 0.357 nan 8.150 nan 0.000 0.443 50 K N -0.792 119.624 120.400 0.027 0.000 2.404 50 K HA 0.102 4.422 4.320 0.000 0.000 0.194 50 K C -0.398 176.261 176.600 0.098 0.000 1.023 50 K CA 0.171 56.496 56.287 0.063 0.000 1.094 50 K CB 0.167 32.725 32.500 0.098 0.000 0.841 50 K HN 0.426 nan 8.250 nan 0.000 0.523 51 K N 1.239 121.700 120.400 0.101 0.000 3.117 51 K HA -0.162 4.158 4.320 0.000 0.000 0.269 51 K C -0.839 175.995 176.600 0.391 0.000 1.098 51 K CA 0.528 56.943 56.287 0.213 0.000 0.785 51 K CB -1.258 31.323 32.500 0.135 0.000 1.242 51 K HN 0.205 nan 8.250 nan 0.000 0.491 52 Q N 0.727 120.745 119.800 0.362 0.000 2.296 52 Q HA 0.249 4.589 4.340 0.000 0.000 0.257 52 Q C -2.115 174.007 176.000 0.203 0.000 0.942 52 Q CA -1.841 54.109 55.803 0.244 0.000 0.939 52 Q CB 1.119 29.975 28.738 0.196 0.000 1.198 52 Q HN 0.128 nan 8.270 nan 0.000 0.429 53 P HA 0.077 nan 4.420 nan 0.000 0.274 53 P C -0.119 177.172 177.300 -0.016 0.000 1.237 53 P CA -0.372 62.624 63.100 -0.175 0.000 0.793 53 P CB 0.818 32.421 31.700 -0.162 0.000 0.977 54 V N 1.890 121.815 119.914 0.019 0.000 2.572 54 V HA 0.232 4.352 4.120 0.000 0.000 0.291 54 V C 1.216 177.361 176.094 0.086 0.000 1.039 54 V CA 0.683 63.064 62.300 0.135 0.000 1.055 54 V CB 0.240 32.250 31.823 0.312 0.000 0.969 54 V HN 0.869 nan 8.190 nan 0.000 0.482 55 T N 1.370 115.977 114.554 0.087 0.000 2.888 55 T HA 0.365 4.715 4.350 0.000 0.000 0.288 55 T C 0.435 175.164 174.700 0.048 0.000 1.063 55 T CA -0.745 61.375 62.100 0.033 0.000 1.010 55 T CB 1.682 70.546 68.868 -0.006 0.000 1.214 55 T HN 0.439 nan 8.240 nan 0.000 0.533 56 Q N -0.324 119.453 119.800 -0.039 0.000 2.500 56 Q HA 0.004 4.344 4.340 0.000 0.000 0.213 56 Q C 1.463 177.396 176.000 -0.111 0.000 0.974 56 Q CA 0.871 56.604 55.803 -0.117 0.000 0.918 56 Q CB 0.039 28.599 28.738 -0.295 0.000 0.980 56 Q HN 0.479 nan 8.270 nan 0.000 0.505 57 Q N -0.445 119.306 119.800 -0.080 0.000 2.219 57 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 57 Q C -0.098 175.891 176.000 -0.019 0.000 0.854 57 Q CA 0.222 55.959 55.803 -0.108 0.000 0.960 57 Q CB 1.024 29.665 28.738 -0.162 0.000 1.116 57 Q HN 0.184 nan 8.270 nan 0.000 0.500 58 T N 1.938 116.519 114.554 0.046 0.000 2.888 58 T HA 0.223 4.573 4.350 0.000 0.000 0.301 58 T C 0.444 175.170 174.700 0.043 0.000 1.001 58 T CA 0.059 62.170 62.100 0.019 0.000 1.147 58 T CB 0.502 69.350 68.868 -0.034 0.000 0.931 58 T HN 0.097 nan 8.240 nan 0.000 0.541 59 L N 4.047 125.263 121.223 -0.012 0.000 2.290 59 L HA 0.466 4.806 4.340 0.000 0.000 0.284 59 L C -0.417 176.413 176.870 -0.067 0.000 1.078 59 L CA -0.418 54.433 54.840 0.018 0.000 0.815 59 L CB 0.272 42.306 42.059 -0.042 0.000 1.162 59 L HN 0.544 nan 8.230 nan 0.000 0.435 60 F N 0.818 120.815 119.950 0.078 0.000 2.522 60 F HA 0.337 4.865 4.527 0.001 0.000 0.324 60 F C 0.500 176.103 175.800 -0.327 0.000 1.077 60 F CA -0.817 57.191 58.000 0.012 0.000 0.944 60 F CB 1.472 40.609 39.000 0.228 0.000 1.175 60 F HN 0.402 nan 8.300 nan 0.000 0.468 61 E N 3.038 122.756 120.200 -0.804 0.000 2.299 61 E HA 0.118 4.468 4.350 0.000 0.000 0.272 61 E C 0.549 177.086 176.600 -0.104 0.000 1.043 61 E CA -0.010 56.085 56.400 -0.509 0.000 0.895 61 E CB 0.720 30.013 29.700 -0.679 0.000 1.011 61 E HN 0.623 nan 8.360 nan 0.000 0.432 62 L N 3.026 124.259 121.223 0.018 0.000 2.395 62 L HA 0.033 4.373 4.340 0.000 0.000 0.218 62 L C 1.472 178.448 176.870 0.176 0.000 1.130 62 L CA 0.496 55.415 54.840 0.132 0.000 0.826 62 L CB -0.905 41.238 42.059 0.140 0.000 0.941 62 L HN 0.902 nan 8.230 nan 0.000 0.451 63 G N 0.382 109.287 108.800 0.176 0.000 2.596 63 G HA2 -0.392 3.568 3.960 0.000 0.000 0.295 63 G HA3 -0.392 3.568 3.960 0.000 0.000 0.295 63 G C 0.829 175.883 174.900 0.256 0.000 1.240 63 G CA 0.390 45.632 45.100 0.236 0.000 0.985 63 G HN 0.206 nan 8.290 nan 0.000 0.555 64 S N -0.178 115.676 115.700 0.257 0.000 2.547 64 S HA 0.072 4.542 4.470 0.000 0.000 0.235 64 S C 2.362 177.093 174.600 0.219 0.000 0.980 64 S CA 1.179 59.543 58.200 0.274 0.000 0.941 64 S CB -0.060 63.342 63.200 0.336 0.000 0.763 64 S HN 0.694 nan 8.310 nan 0.000 0.532 65 V N 1.617 121.648 119.914 0.195 0.000 2.720 65 V HA -0.153 3.967 4.120 0.000 0.000 0.256 65 V C 2.171 178.370 176.094 0.175 0.000 1.082 65 V CA 1.456 63.846 62.300 0.149 0.000 1.101 65 V CB -0.838 31.101 31.823 0.192 0.000 0.693 65 V HN 0.462 nan 8.190 nan 0.000 0.479 66 S N -0.095 115.748 115.700 0.239 0.000 2.400 66 S HA -0.321 4.149 4.470 0.000 0.000 0.234 66 S C 1.901 176.659 174.600 0.263 0.000 1.049 66 S CA 1.719 60.093 58.200 0.291 0.000 1.039 66 S CB -0.351 62.954 63.200 0.176 0.000 0.856 66 S HN 0.648 nan 8.310 nan 0.000 0.465 67 K N 0.653 121.157 120.400 0.172 0.000 2.211 67 K HA -0.116 4.205 4.320 0.000 0.000 0.204 67 K C 2.474 179.100 176.600 0.043 0.000 1.047 67 K CA 1.598 57.967 56.287 0.136 0.000 0.935 67 K CB -0.516 32.085 32.500 0.168 0.000 0.728 67 K HN 0.678 nan 8.250 nan 0.000 0.452 68 T N -1.172 113.305 114.554 -0.127 0.000 2.857 68 T HA -0.095 4.255 4.350 0.000 0.000 0.266 68 T C 1.771 176.480 174.700 0.016 0.000 1.048 68 T CA 0.725 62.579 62.100 -0.410 0.000 1.139 68 T CB -0.390 67.777 68.868 -1.168 0.000 0.874 68 T HN 0.007 nan 8.240 nan 0.000 0.455 69 F N 2.364 122.378 119.950 0.107 0.000 2.102 69 F HA -0.014 4.514 4.527 0.001 0.000 0.298 69 F C 3.063 178.922 175.800 0.098 0.000 1.105 69 F CA 1.558 59.569 58.000 0.020 0.000 1.239 69 F CB -1.363 37.523 39.000 -0.191 0.000 0.991 69 F HN 0.128 nan 8.300 nan 0.000 0.474 70 T N -0.331 114.424 114.554 0.335 0.000 2.665 70 T HA -0.189 4.161 4.350 0.000 0.000 0.268 70 T C 2.345 177.238 174.700 0.322 0.000 1.035 70 T CA 1.530 63.842 62.100 0.353 0.000 1.151 70 T CB -1.172 67.900 68.868 0.340 0.000 0.862 70 T HN 0.459 nan 8.240 nan 0.000 0.438 71 G N 1.088 110.039 108.800 0.251 0.000 2.459 71 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 71 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 71 G C 1.725 176.782 174.900 0.261 0.000 1.183 71 G CA 1.015 46.254 45.100 0.231 0.000 0.776 71 G HN 0.438 nan 8.290 nan 0.000 0.552 72 V N 0.725 120.806 119.914 0.278 0.000 2.332 72 V HA -0.163 3.957 4.120 0.000 0.000 0.248 72 V C 2.724 178.939 176.094 0.202 0.000 1.055 72 V CA 1.739 64.209 62.300 0.284 0.000 1.038 72 V CB -0.510 31.576 31.823 0.437 0.000 0.651 72 V HN 0.347 nan 8.190 nan 0.000 0.450 73 L N 1.248 122.568 121.223 0.160 0.000 2.017 73 L HA -0.055 4.285 4.340 0.000 0.000 0.208 73 L C 2.375 179.271 176.870 0.043 0.000 1.073 73 L CA 2.487 57.347 54.840 0.033 0.000 0.745 73 L CB -1.286 40.712 42.059 -0.101 0.000 0.894 73 L HN 0.279 nan 8.230 nan 0.000 0.432 74 G N -1.245 107.640 108.800 0.141 0.000 2.418 74 G HA2 -0.218 3.743 3.960 0.000 0.000 0.217 74 G HA3 -0.218 3.743 3.960 0.000 0.000 0.217 74 G C 1.522 176.543 174.900 0.201 0.000 1.158 74 G CA 0.600 45.811 45.100 0.185 0.000 0.771 74 G HN 0.604 nan 8.290 nan 0.000 0.545 75 G N 0.662 109.584 108.800 0.204 0.000 2.418 75 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 75 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 75 G C 1.435 176.397 174.900 0.103 0.000 1.158 75 G CA 1.372 46.568 45.100 0.159 0.000 0.771 75 G HN 0.503 nan 8.290 nan 0.000 0.545 76 D N 0.604 121.052 120.400 0.081 0.000 2.123 76 D HA -0.021 4.619 4.640 0.000 0.000 0.196 76 D C 2.666 178.976 176.300 0.016 0.000 0.992 76 D CA 1.597 55.621 54.000 0.040 0.000 0.833 76 D CB -0.278 40.534 40.800 0.021 0.000 0.954 76 D HN 0.253 nan 8.370 nan 0.000 0.455 77 A N -0.029 122.791 122.820 0.001 0.000 1.933 77 A HA -0.095 4.225 4.320 0.000 0.000 0.218 77 A C 2.350 179.938 177.584 0.007 0.000 1.175 77 A CA 1.107 53.129 52.037 -0.025 0.000 0.628 77 A CB -0.752 18.198 19.000 -0.084 0.000 0.814 77 A HN 0.398 nan 8.150 nan 0.000 0.444 78 I N -0.155 120.441 120.570 0.043 0.000 2.179 78 I HA -0.292 3.878 4.170 0.000 0.000 0.242 78 I C 2.947 179.092 176.117 0.047 0.000 1.088 78 I CA 1.188 62.524 61.300 0.060 0.000 1.357 78 I CB -0.402 37.652 38.000 0.091 0.000 1.051 78 I HN 0.339 nan 8.210 nan 0.000 0.409 79 A N 0.700 123.547 122.820 0.045 0.000 2.019 79 A HA -0.176 4.144 4.320 0.000 0.000 0.219 79 A C 2.290 179.886 177.584 0.021 0.000 1.164 79 A CA 1.387 53.444 52.037 0.033 0.000 0.644 79 A CB -0.572 18.448 19.000 0.033 0.000 0.805 79 A HN 0.369 nan 8.150 nan 0.000 0.449 80 R N -1.413 119.096 120.500 0.014 0.000 2.299 80 R HA 0.156 4.496 4.340 0.000 0.000 0.197 80 R C 1.329 177.636 176.300 0.011 0.000 0.971 80 R CA 0.502 56.605 56.100 0.005 0.000 1.030 80 R CB -0.183 30.113 30.300 -0.007 0.000 0.932 80 R HN 0.669 nan 8.270 nan 0.000 0.477 81 G N 1.320 110.132 108.800 0.021 0.000 2.153 81 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 81 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 81 G C 0.542 175.463 174.900 0.034 0.000 0.994 81 G CA 0.686 45.803 45.100 0.029 0.000 0.698 81 G HN 0.465 nan 8.290 nan 0.000 0.521 82 E N -0.618 119.596 120.200 0.024 0.000 2.158 82 E HA 0.212 4.562 4.350 0.000 0.000 0.191 82 E C 1.554 178.190 176.600 0.060 0.000 0.982 82 E CA 1.126 57.543 56.400 0.028 0.000 0.823 82 E CB 0.177 29.869 29.700 -0.012 0.000 0.766 82 E HN 0.907 nan 8.360 nan 0.000 0.468 83 I N -2.259 118.337 120.570 0.042 0.000 3.042 83 I HA 0.500 4.670 4.170 0.000 0.000 0.310 83 I C -1.255 174.923 176.117 0.101 0.000 1.117 83 I CA -1.267 60.081 61.300 0.080 0.000 1.003 83 I CB 2.267 40.226 38.000 -0.069 0.000 1.228 83 I HN -0.339 nan 8.210 nan 0.000 0.443 84 K N 3.122 123.607 120.400 0.141 0.000 2.371 84 K HA 0.493 4.813 4.320 0.000 0.000 0.251 84 K C 0.124 176.800 176.600 0.127 0.000 0.934 84 K CA -0.777 55.579 56.287 0.115 0.000 0.798 84 K CB 2.870 35.429 32.500 0.098 0.000 1.204 84 K HN 0.617 nan 8.250 nan 0.000 0.427 85 L N 0.981 122.259 121.223 0.091 0.000 2.265 85 L HA -0.190 4.151 4.340 0.000 0.000 0.215 85 L C 2.016 178.906 176.870 0.034 0.000 1.117 85 L CA 1.392 56.263 54.840 0.052 0.000 0.782 85 L CB -0.358 41.678 42.059 -0.039 0.000 0.914 85 L HN 0.725 nan 8.230 nan 0.000 0.441 86 S N -2.451 113.279 115.700 0.049 0.000 2.607 86 S HA -0.021 4.449 4.470 0.000 0.000 0.224 86 S C 0.520 175.171 174.600 0.085 0.000 0.969 86 S CA -0.283 57.944 58.200 0.045 0.000 0.927 86 S CB -0.487 62.740 63.200 0.046 0.000 0.772 86 S HN 0.224 nan 8.310 nan 0.000 0.533 87 D N 4.160 124.639 120.400 0.132 0.000 2.425 87 D HA 0.283 4.923 4.640 0.000 0.000 0.247 87 D C -2.556 173.852 176.300 0.181 0.000 1.147 87 D CA -1.514 52.588 54.000 0.170 0.000 0.879 87 D CB 0.548 41.537 40.800 0.315 0.000 1.179 87 D HN 0.187 nan 8.370 nan 0.000 0.456 88 P HA 0.002 nan 4.420 nan 0.000 0.265 88 P C 0.840 178.266 177.300 0.210 0.000 1.193 88 P CA 0.001 63.200 63.100 0.165 0.000 0.765 88 P CB 0.535 32.299 31.700 0.107 0.000 0.823 89 T N 1.108 115.827 114.554 0.275 0.000 2.685 89 T HA -0.208 4.142 4.350 0.000 0.000 0.268 89 T C 1.658 176.475 174.700 0.195 0.000 1.034 89 T CA 2.508 64.775 62.100 0.280 0.000 1.149 89 T CB -1.034 68.028 68.868 0.323 0.000 0.860 89 T HN 0.629 nan 8.240 nan 0.000 0.449 90 T N 0.211 114.838 114.554 0.122 0.000 2.995 90 T HA 0.029 4.379 4.350 0.000 0.000 0.269 90 T C 1.755 176.450 174.700 -0.008 0.000 1.091 90 T CA 0.977 63.101 62.100 0.040 0.000 1.128 90 T CB -0.231 68.650 68.868 0.023 0.000 0.891 90 T HN 0.370 nan 8.240 nan 0.000 0.492 91 K N 0.350 120.696 120.400 -0.089 0.000 2.160 91 K HA -0.160 4.160 4.320 0.000 0.000 0.206 91 K C 1.108 177.430 176.600 -0.463 0.000 1.047 91 K CA 1.515 57.597 56.287 -0.342 0.000 0.930 91 K CB -0.222 31.935 32.500 -0.571 0.000 0.720 91 K HN 0.602 nan 8.250 nan 0.000 0.450 92 Y N -2.804 117.535 120.300 0.065 0.000 2.467 92 Y HA 0.084 4.634 4.550 0.000 0.000 0.250 92 Y C 0.165 176.124 175.900 0.100 0.000 1.155 92 Y CA -0.721 57.405 58.100 0.042 0.000 1.249 92 Y CB 0.701 39.157 38.460 -0.007 0.000 1.146 92 Y HN 0.126 nan 8.280 nan 0.000 0.524 93 W N 3.416 124.708 121.300 -0.014 0.000 2.162 93 W HA 0.373 5.033 4.660 0.000 0.000 0.292 93 W C -2.416 174.053 176.519 -0.083 0.000 0.998 93 W CA -3.565 53.740 57.345 -0.066 0.000 1.570 93 W CB 0.877 30.254 29.460 -0.139 0.000 1.644 93 W HN -0.159 nan 8.180 nan 0.000 0.360 94 P HA -0.226 nan 4.420 nan 0.000 0.217 94 P C 0.744 178.021 177.300 -0.038 0.000 1.148 94 P CA 1.903 65.028 63.100 0.043 0.000 0.828 94 P CB 0.488 32.220 31.700 0.054 0.000 0.783 95 E N -0.771 119.407 120.200 -0.036 0.000 2.478 95 E HA -0.020 4.330 4.350 0.000 0.000 0.198 95 E C 0.724 177.079 176.600 -0.408 0.000 1.046 95 E CA 0.049 56.359 56.400 -0.150 0.000 0.870 95 E CB -0.655 29.038 29.700 -0.011 0.000 0.818 95 E HN 0.132 nan 8.360 nan 0.000 0.527 96 L N 1.654 122.471 121.223 -0.676 0.000 2.404 96 L HA 0.103 4.443 4.340 0.000 0.000 0.277 96 L C 0.843 177.488 176.870 -0.375 0.000 1.184 96 L CA 0.413 54.777 54.840 -0.794 0.000 1.013 96 L CB -0.019 41.323 42.059 -1.196 0.000 1.318 96 L HN 0.025 nan 8.230 nan 0.000 0.435 97 T N 0.124 114.541 114.554 -0.229 0.000 3.040 97 T HA 0.398 4.748 4.350 0.000 0.000 0.250 97 T C 0.835 175.533 174.700 -0.004 0.000 1.058 97 T CA 0.220 62.268 62.100 -0.087 0.000 0.988 97 T CB 0.071 68.900 68.868 -0.065 0.000 0.993 97 T HN 0.535 nan 8.240 nan 0.000 0.519 98 A N 1.555 124.394 122.820 0.033 0.000 2.462 98 A HA 0.400 4.720 4.320 0.000 0.000 0.243 98 A C 1.189 178.898 177.584 0.209 0.000 1.076 98 A CA -0.383 51.737 52.037 0.139 0.000 0.773 98 A CB 0.303 19.438 19.000 0.224 0.000 1.010 98 A HN 0.431 nan 8.150 nan 0.000 0.493 99 K N 0.626 121.097 120.400 0.119 0.000 2.366 99 K HA -0.093 4.227 4.320 0.000 0.000 0.198 99 K C 1.941 178.588 176.600 0.078 0.000 1.044 99 K CA 0.904 57.246 56.287 0.092 0.000 0.973 99 K CB 0.145 32.669 32.500 0.040 0.000 0.767 99 K HN 0.884 nan 8.250 nan 0.000 0.475 100 Q N -0.166 119.657 119.800 0.039 0.000 2.364 100 Q HA -0.182 4.158 4.340 0.000 0.000 0.209 100 Q C 0.888 176.812 176.000 -0.127 0.000 0.977 100 Q CA 1.240 56.976 55.803 -0.111 0.000 0.885 100 Q CB -0.355 28.210 28.738 -0.288 0.000 0.941 100 Q HN 0.441 nan 8.270 nan 0.000 0.464 101 W N 1.710 123.068 121.300 0.096 0.000 2.770 101 W HA 0.143 4.803 4.660 0.000 0.000 0.256 101 W C 0.146 176.728 176.519 0.105 0.000 1.291 101 W CA -0.499 56.925 57.345 0.132 0.000 1.396 101 W CB 0.062 29.578 29.460 0.092 0.000 1.114 101 W HN -0.007 nan 8.180 nan 0.000 0.637 102 N N 0.850 119.686 118.700 0.227 0.000 2.414 102 N HA 0.212 4.952 4.740 0.000 0.000 0.268 102 N C 1.088 176.682 175.510 0.140 0.000 1.286 102 N CA 1.635 54.780 53.050 0.159 0.000 0.896 102 N CB 0.477 39.025 38.487 0.101 0.000 1.093 102 N HN 0.254 nan 8.380 nan 0.000 0.480 103 G N 1.688 110.591 108.800 0.171 0.000 2.195 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.224 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.224 103 G C 0.112 175.178 174.900 0.276 0.000 0.990 103 G CA -0.457 44.754 45.100 0.184 0.000 0.639 103 G HN 0.527 nan 8.290 nan 0.000 0.514 104 I N 3.011 123.761 120.570 0.301 0.000 2.325 104 I HA 0.433 4.603 4.170 0.000 0.000 0.291 104 I C 1.168 177.561 176.117 0.460 0.000 1.019 104 I CA 0.173 61.732 61.300 0.431 0.000 1.302 104 I CB 1.262 39.446 38.000 0.307 0.000 1.401 104 I HN 0.308 nan 8.210 nan 0.000 0.485 105 T N 2.958 117.795 114.554 0.472 0.000 2.937 105 T HA 0.461 4.811 4.350 0.000 0.000 0.283 105 T C 1.228 176.034 174.700 0.178 0.000 1.012 105 T CA -0.874 61.340 62.100 0.189 0.000 0.997 105 T CB 1.375 70.223 68.868 -0.034 0.000 1.136 105 T HN 0.421 nan 8.240 nan 0.000 0.551 106 L N 0.270 121.602 121.223 0.182 0.000 2.079 106 L HA -0.058 4.282 4.340 0.000 0.000 0.210 106 L C 2.596 179.490 176.870 0.040 0.000 1.081 106 L CA 1.114 56.095 54.840 0.235 0.000 0.752 106 L CB -0.823 41.422 42.059 0.311 0.000 0.896 106 L HN 0.617 nan 8.230 nan 0.000 0.433 107 L N -0.328 120.842 121.223 -0.087 0.000 2.013 107 L HA -0.280 4.060 4.340 0.000 0.000 0.212 107 L C 2.429 179.251 176.870 -0.080 0.000 1.073 107 L CA 1.984 56.704 54.840 -0.200 0.000 0.753 107 L CB -0.612 41.331 42.059 -0.193 0.000 0.890 107 L HN 0.242 nan 8.230 nan 0.000 0.432 108 H N -1.038 118.097 119.070 0.108 0.000 2.319 108 H HA -0.184 4.372 4.556 0.000 0.000 0.299 108 H C 2.259 177.583 175.328 -0.006 0.000 1.092 108 H CA 1.754 57.854 56.048 0.086 0.000 1.302 108 H CB -0.238 29.595 29.762 0.118 0.000 1.373 108 H HN 0.325 nan 8.280 nan 0.000 0.497 109 L N 0.204 121.507 121.223 0.135 0.000 2.012 109 L HA -0.202 4.138 4.340 0.000 0.000 0.210 109 L C 2.867 179.637 176.870 -0.165 0.000 1.073 109 L CA 0.910 55.793 54.840 0.071 0.000 0.748 109 L CB -0.580 41.602 42.059 0.205 0.000 0.891 109 L HN 0.367 nan 8.230 nan 0.000 0.431 110 A N -0.302 122.254 122.820 -0.440 0.000 2.019 110 A HA -0.171 4.149 4.320 0.000 0.000 0.219 110 A C 2.059 179.209 177.584 -0.722 0.000 1.164 110 A CA 2.144 53.666 52.037 -0.858 0.000 0.644 110 A CB -0.643 17.523 19.000 -1.390 0.000 0.805 110 A HN 0.546 nan 8.150 nan 0.000 0.449 111 T N -6.614 107.628 114.554 -0.519 0.000 3.132 111 T HA 0.333 4.683 4.350 0.000 0.000 0.274 111 T C 0.182 174.678 174.700 -0.340 0.000 1.011 111 T CA 0.222 62.070 62.100 -0.420 0.000 0.899 111 T CB -0.537 68.386 68.868 0.092 0.000 1.089 111 T HN 0.727 nan 8.240 nan 0.000 0.543 112 Y N 1.069 121.351 120.300 -0.031 0.000 3.929 112 Y HA -0.255 4.295 4.550 -0.000 0.000 0.225 112 Y C 1.146 177.003 175.900 -0.071 0.000 1.200 112 Y CA 0.517 58.595 58.100 -0.035 0.000 1.791 112 Y CB -3.140 35.306 38.460 -0.022 0.000 1.561 112 Y HN 0.590 nan 8.280 nan 0.000 0.657 113 T N -4.519 110.027 114.554 -0.014 0.000 3.182 113 T HA 0.670 5.021 4.350 0.000 0.000 0.277 113 T C 1.491 176.151 174.700 -0.066 0.000 1.013 113 T CA 0.153 62.166 62.100 -0.146 0.000 0.900 113 T CB 0.606 69.165 68.868 -0.515 0.000 1.098 113 T HN 0.522 nan 8.240 nan 0.000 0.543 114 A N 1.517 124.361 122.820 0.040 0.000 2.067 114 A HA 0.516 4.836 4.320 0.000 0.000 0.219 114 A C 1.906 179.548 177.584 0.097 0.000 1.158 114 A CA 0.778 52.829 52.037 0.023 0.000 0.661 114 A CB -0.946 18.049 19.000 -0.009 0.000 0.801 114 A HN 1.573 nan 8.150 nan 0.000 0.452 115 G N -3.119 105.814 108.800 0.222 0.000 2.337 115 G HA2 0.403 4.363 3.960 0.000 0.000 0.134 115 G HA3 0.403 4.363 3.960 0.000 0.000 0.134 115 G C 1.013 176.241 174.900 0.546 0.000 1.052 115 G CA 0.362 45.704 45.100 0.402 0.000 0.737 115 G HN 2.023 nan 8.290 nan 0.000 0.485 116 G N -1.001 108.146 108.800 0.578 0.000 2.141 116 G HA2 -0.108 3.852 3.960 0.000 0.000 0.195 116 G HA3 -0.108 3.852 3.960 0.000 0.000 0.195 116 G C 0.495 175.668 174.900 0.456 0.000 1.012 116 G CA 0.007 45.393 45.100 0.476 0.000 0.696 116 G HN 1.330 nan 8.290 nan 0.000 0.508 117 L N 1.797 123.111 121.223 0.152 0.000 2.559 117 L HA 0.209 4.549 4.340 0.000 0.000 0.282 117 L C -0.859 176.042 176.870 0.051 0.000 1.232 117 L CA -0.998 53.679 54.840 -0.272 0.000 0.885 117 L CB 0.359 42.204 42.059 -0.356 0.000 1.131 117 L HN 0.121 nan 8.230 nan 0.000 0.498 118 P HA 0.013 nan 4.420 nan 0.000 0.276 118 P C 0.513 177.900 177.300 0.146 0.000 1.244 118 P CA -0.645 62.556 63.100 0.168 0.000 0.801 118 P CB 1.149 32.982 31.700 0.222 0.000 1.006 119 L N 0.402 121.703 121.223 0.129 0.000 2.021 119 L HA -0.172 4.168 4.340 0.000 0.000 0.215 119 L C 0.830 177.756 176.870 0.093 0.000 1.074 119 L CA 2.131 57.034 54.840 0.106 0.000 0.760 119 L CB -0.740 41.385 42.059 0.111 0.000 0.889 119 L HN 0.369 nan 8.230 nan 0.000 0.433 120 Q N -0.691 119.163 119.800 0.090 0.000 2.348 120 Q HA 0.410 4.750 4.340 0.000 0.000 0.271 120 Q C -0.859 175.141 176.000 0.001 0.000 1.067 120 Q CA -0.880 54.954 55.803 0.050 0.000 0.839 120 Q CB 1.996 30.745 28.738 0.017 0.000 1.354 120 Q HN -0.059 nan 8.270 nan 0.000 0.447 121 V N 3.313 123.157 119.914 -0.117 0.000 2.470 121 V HA 0.154 4.274 4.120 0.000 0.000 0.276 121 V C -1.966 173.964 176.094 -0.274 0.000 1.040 121 V CA -1.181 60.847 62.300 -0.454 0.000 1.008 121 V CB 0.377 31.925 31.823 -0.458 0.000 0.990 121 V HN 0.584 nan 8.190 nan 0.000 0.477 122 P HA 0.030 nan 4.420 nan 0.000 0.267 122 P C 0.646 177.888 177.300 -0.096 0.000 1.200 122 P CA 0.025 63.058 63.100 -0.111 0.000 0.772 122 P CB 0.548 32.218 31.700 -0.049 0.000 0.855 123 D N 1.400 121.776 120.400 -0.040 0.000 2.221 123 D HA -0.198 4.442 4.640 0.000 0.000 0.204 123 D C 1.129 177.418 176.300 -0.018 0.000 0.982 123 D CA 1.412 55.401 54.000 -0.020 0.000 0.857 123 D CB 0.070 40.870 40.800 0.001 0.000 0.934 123 D HN 0.408 nan 8.370 nan 0.000 0.475 124 E N -0.652 119.538 120.200 -0.016 0.000 2.268 124 E HA -0.019 4.331 4.350 0.000 0.000 0.195 124 E C 0.290 176.882 176.600 -0.013 0.000 0.995 124 E CA 0.294 56.691 56.400 -0.004 0.000 0.836 124 E CB 0.200 29.907 29.700 0.012 0.000 0.763 124 E HN 0.120 nan 8.360 nan 0.000 0.491 125 V N 2.079 121.962 119.914 -0.053 0.000 2.313 125 V HA 0.060 4.180 4.120 0.000 0.000 0.252 125 V C 0.691 176.754 176.094 -0.052 0.000 1.112 125 V CA 0.374 62.634 62.300 -0.068 0.000 0.984 125 V CB 0.474 32.175 31.823 -0.203 0.000 1.157 125 V HN 0.169 nan 8.190 nan 0.000 0.493 126 K N 1.869 122.262 120.400 -0.013 0.000 2.362 126 K HA 0.161 4.481 4.320 0.000 0.000 0.203 126 K C 1.123 177.726 176.600 0.006 0.000 1.198 126 K CA 0.333 56.616 56.287 -0.006 0.000 0.908 126 K CB 0.346 32.848 32.500 0.002 0.000 1.236 126 K HN 0.643 nan 8.250 nan 0.000 0.487 127 S N 0.230 115.943 115.700 0.021 0.000 2.645 127 S HA 0.149 4.619 4.470 0.000 0.000 0.266 127 S C 1.146 175.777 174.600 0.051 0.000 1.258 127 S CA -0.538 57.680 58.200 0.030 0.000 0.990 127 S CB 1.638 64.860 63.200 0.036 0.000 0.967 127 S HN 0.053 nan 8.310 nan 0.000 0.556 128 S N 1.498 117.228 115.700 0.050 0.000 2.380 128 S HA -0.172 4.298 4.470 0.000 0.000 0.229 128 S C 2.191 176.874 174.600 0.138 0.000 1.050 128 S CA 2.132 60.381 58.200 0.080 0.000 1.100 128 S CB -0.937 62.301 63.200 0.063 0.000 0.984 128 S HN 0.781 nan 8.310 nan 0.000 0.434 129 S N 1.068 116.834 115.700 0.110 0.000 2.368 129 S HA -0.101 4.369 4.470 0.000 0.000 0.224 129 S C 1.565 176.244 174.600 0.131 0.000 1.029 129 S CA 1.116 59.386 58.200 0.118 0.000 0.988 129 S CB -0.556 62.692 63.200 0.081 0.000 0.838 129 S HN 0.455 nan 8.310 nan 0.000 0.462 130 D N 1.370 121.836 120.400 0.109 0.000 2.116 130 D HA -0.110 4.530 4.640 0.000 0.000 0.193 130 D C 1.827 178.229 176.300 0.170 0.000 0.998 130 D CA 0.794 54.860 54.000 0.110 0.000 0.836 130 D CB -0.419 40.420 40.800 0.065 0.000 0.951 130 D HN 0.220 nan 8.370 nan 0.000 0.449 131 L N 0.140 121.483 121.223 0.200 0.000 2.156 131 L HA -0.032 4.308 4.340 0.000 0.000 0.208 131 L C 2.011 179.199 176.870 0.530 0.000 1.095 131 L CA 0.940 55.971 54.840 0.317 0.000 0.770 131 L CB -0.389 41.839 42.059 0.282 0.000 0.914 131 L HN -0.009 nan 8.230 nan 0.000 0.439 132 L N -0.444 121.044 121.223 0.441 0.000 2.027 132 L HA -0.149 4.191 4.340 0.000 0.000 0.206 132 L C 2.659 179.637 176.870 0.179 0.000 1.074 132 L CA 1.665 56.704 54.840 0.330 0.000 0.745 132 L CB -0.684 41.516 42.059 0.234 0.000 0.898 132 L HN 0.195 nan 8.230 nan 0.000 0.433 133 R N -1.507 119.097 120.500 0.173 0.000 2.103 133 R HA -0.245 4.095 4.340 0.000 0.000 0.242 133 R C 2.263 178.664 176.300 0.168 0.000 1.142 133 R CA 1.976 58.158 56.100 0.137 0.000 0.960 133 R CB -0.742 29.634 30.300 0.127 0.000 0.858 133 R HN 0.404 nan 8.270 nan 0.000 0.439 134 F N 0.461 120.446 119.950 0.058 0.000 2.043 134 F HA -0.298 4.230 4.527 0.000 0.000 0.297 134 F C 1.778 177.592 175.800 0.024 0.000 1.121 134 F CA 1.624 59.612 58.000 -0.020 0.000 1.199 134 F CB -0.581 38.318 39.000 -0.168 0.000 0.968 134 F HN -0.038 nan 8.300 nan 0.000 0.478 135 Y N 0.477 120.853 120.300 0.127 0.000 2.200 135 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 135 Y C 2.646 178.705 175.900 0.264 0.000 1.137 135 Y CA 1.535 59.704 58.100 0.115 0.000 1.163 135 Y CB -0.998 37.459 38.460 -0.006 0.000 0.988 135 Y HN 0.132 nan 8.280 nan 0.000 0.518 136 Q N 0.173 120.089 119.800 0.193 0.000 2.135 136 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 136 Q C 1.365 177.471 176.000 0.177 0.000 0.981 136 Q CA 1.689 57.587 55.803 0.159 0.000 0.856 136 Q CB -0.583 28.173 28.738 0.029 0.000 0.902 136 Q HN 0.694 nan 8.270 nan 0.000 0.425 137 N N -0.934 117.837 118.700 0.119 0.000 2.392 137 N HA -0.040 4.700 4.740 0.000 0.000 0.177 137 N C 0.078 175.607 175.510 0.031 0.000 1.066 137 N CA -0.409 52.674 53.050 0.055 0.000 0.895 137 N CB 0.116 38.624 38.487 0.035 0.000 0.988 137 N HN 0.173 nan 8.380 nan 0.000 0.457 138 W N 3.045 124.263 121.300 -0.138 0.000 2.223 138 W HA 0.041 4.701 4.660 0.000 0.000 0.334 138 W C -0.553 175.882 176.519 -0.140 0.000 1.334 138 W CA 0.188 57.415 57.345 -0.196 0.000 1.246 138 W CB 0.532 29.833 29.460 -0.266 0.000 1.184 138 W HN -0.058 nan 8.180 nan 0.000 0.563 139 Q N 7.867 127.058 119.800 -1.014 0.000 2.340 139 Q HA 0.346 4.686 4.340 0.000 0.000 0.268 139 Q C -2.142 172.891 176.000 -1.613 0.000 1.031 139 Q CA -2.122 53.004 55.803 -1.129 0.000 0.804 139 Q CB 1.526 29.917 28.738 -0.578 0.000 1.286 139 Q HN 0.377 nan 8.270 nan 0.000 0.448 140 P HA 0.091 nan 4.420 nan 0.000 0.271 140 P C -0.205 176.703 177.300 -0.654 0.000 1.218 140 P CA 0.079 62.545 63.100 -1.057 0.000 0.780 140 P CB 0.892 32.191 31.700 -0.669 0.000 0.901 141 A N 2.935 125.373 122.820 -0.637 0.000 1.975 141 A HA 0.084 4.404 4.320 0.000 0.000 0.215 141 A C 0.466 177.434 177.584 -1.027 0.000 1.170 141 A CA 0.729 52.153 52.037 -1.022 0.000 0.656 141 A CB -0.239 17.700 19.000 -1.769 0.000 0.821 141 A HN 0.597 nan 8.150 nan 0.000 0.449 142 W N -2.809 118.440 121.300 -0.085 0.000 3.047 142 W HA 0.656 5.316 4.660 -0.000 0.000 0.341 142 W C 0.033 176.493 176.519 -0.098 0.000 1.225 142 W CA -1.203 56.095 57.345 -0.079 0.000 1.150 142 W CB 0.931 30.358 29.460 -0.055 0.000 1.470 142 W HN 0.149 nan 8.180 nan 0.000 0.578 143 A N 2.273 125.180 122.820 0.146 0.000 2.366 143 A HA 0.558 4.878 4.320 0.000 0.000 0.249 143 A C -2.244 175.339 177.584 -0.002 0.000 1.084 143 A CA -0.847 51.212 52.037 0.036 0.000 0.794 143 A CB -0.761 18.257 19.000 0.029 0.000 1.034 143 A HN 0.141 nan 8.150 nan 0.000 0.491 144 P HA 0.332 nan 4.420 nan 0.000 0.271 144 P C 0.666 177.783 177.300 -0.305 0.000 1.216 144 P CA 1.441 64.330 63.100 -0.351 0.000 0.776 144 P CB 0.654 32.014 31.700 -0.566 0.000 0.881 145 G N 1.689 110.276 108.800 -0.355 0.000 2.198 145 G HA2 -0.250 3.710 3.960 0.000 0.000 0.257 145 G HA3 -0.250 3.710 3.960 0.000 0.000 0.257 145 G C 0.603 175.399 174.900 -0.174 0.000 1.042 145 G CA 0.686 45.696 45.100 -0.150 0.000 0.791 145 G HN 0.715 nan 8.290 nan 0.000 0.502 146 T N -5.186 109.238 114.554 -0.216 0.000 3.028 146 T HA 0.416 4.766 4.350 0.000 0.000 0.250 146 T C 0.564 175.087 174.700 -0.296 0.000 0.979 146 T CA 0.776 62.774 62.100 -0.169 0.000 1.004 146 T CB 0.628 69.448 68.868 -0.079 0.000 1.120 146 T HN 0.271 nan 8.240 nan 0.000 0.482 147 Q N 0.969 120.546 119.800 -0.371 0.000 2.375 147 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 147 Q C -1.259 174.527 176.000 -0.357 0.000 1.074 147 Q CA -0.565 54.937 55.803 -0.502 0.000 0.808 147 Q CB 3.057 31.161 28.738 -1.057 0.000 1.327 147 Q HN 0.392 nan 8.270 nan 0.000 0.441 148 R N 2.058 122.383 120.500 -0.290 0.000 2.255 148 R HA 0.541 4.881 4.340 0.000 0.000 0.326 148 R C -1.264 175.001 176.300 -0.058 0.000 0.986 148 R CA -0.582 55.442 56.100 -0.127 0.000 0.847 148 R CB 0.492 30.752 30.300 -0.067 0.000 1.111 148 R HN 0.461 nan 8.270 nan 0.000 0.452 149 L N 5.902 127.160 121.223 0.060 0.000 2.457 149 L HA 0.263 4.603 4.340 0.000 0.000 0.266 149 L C -1.427 175.484 176.870 0.068 0.000 0.979 149 L CA -0.682 54.220 54.840 0.102 0.000 0.857 149 L CB 1.042 43.246 42.059 0.242 0.000 1.213 149 L HN 0.617 nan 8.230 nan 0.000 0.418 150 Y N 4.708 124.874 120.300 -0.222 0.000 2.810 150 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 150 Y C 0.115 175.863 175.900 -0.254 0.000 1.243 150 Y CA 1.043 58.794 58.100 -0.582 0.000 1.537 150 Y CB 0.491 38.676 38.460 -0.459 0.000 1.265 150 Y HN 0.820 nan 8.280 nan 0.000 0.572 151 A N 5.689 128.117 122.820 -0.654 0.000 2.500 151 A HA 0.264 4.584 4.320 0.000 0.000 0.291 151 A C -0.127 177.402 177.584 -0.092 0.000 1.048 151 A CA -0.887 51.058 52.037 -0.153 0.000 0.791 151 A CB 0.668 19.711 19.000 0.072 0.000 1.309 151 A HN 0.797 nan 8.150 nan 0.000 0.397 152 N N 1.187 119.868 118.700 -0.032 0.000 2.309 152 N HA -0.146 4.594 4.740 0.000 0.000 0.182 152 N C 1.987 177.573 175.510 0.127 0.000 1.018 152 N CA 1.861 54.957 53.050 0.077 0.000 0.876 152 N CB -0.033 38.561 38.487 0.178 0.000 0.972 152 N HN 0.841 nan 8.380 nan 0.000 0.434 153 S N -1.062 114.733 115.700 0.160 0.000 2.453 153 S HA 0.046 4.516 4.470 0.000 0.000 0.231 153 S C 2.055 176.847 174.600 0.319 0.000 1.005 153 S CA 0.834 59.199 58.200 0.275 0.000 0.949 153 S CB -0.007 63.391 63.200 0.330 0.000 0.774 153 S HN 0.172 nan 8.310 nan 0.000 0.510 154 S N 1.282 117.106 115.700 0.206 0.000 2.315 154 S HA 0.234 4.704 4.470 0.000 0.000 0.211 154 S C 1.672 176.346 174.600 0.123 0.000 1.029 154 S CA 0.568 58.869 58.200 0.169 0.000 0.956 154 S CB -0.573 62.732 63.200 0.175 0.000 0.918 154 S HN 0.551 nan 8.310 nan 0.000 0.470 155 I N 1.281 121.902 120.570 0.085 0.000 2.394 155 I HA -0.011 4.159 4.170 0.000 0.000 0.251 155 I C 2.187 178.357 176.117 0.088 0.000 1.136 155 I CA 1.231 62.567 61.300 0.060 0.000 1.425 155 I CB -0.660 37.339 38.000 -0.002 0.000 1.079 155 I HN 0.475 nan 8.210 nan 0.000 0.425 156 G N 1.031 109.858 108.800 0.045 0.000 2.476 156 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 156 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 156 G C 1.555 176.399 174.900 -0.093 0.000 1.164 156 G CA 1.146 46.212 45.100 -0.057 0.000 0.768 156 G HN 0.393 nan 8.290 nan 0.000 0.560 157 L N -0.278 120.946 121.223 0.003 0.000 2.056 157 L HA 0.148 4.488 4.340 0.000 0.000 0.207 157 L C 2.464 179.286 176.870 -0.081 0.000 1.078 157 L CA 1.570 56.355 54.840 -0.093 0.000 0.749 157 L CB -0.767 41.200 42.059 -0.153 0.000 0.901 157 L HN 0.254 nan 8.230 nan 0.000 0.433 158 F N 0.381 120.268 119.950 -0.105 0.000 2.091 158 F HA -0.161 4.366 4.527 0.000 0.000 0.299 158 F C 2.125 177.853 175.800 -0.120 0.000 1.103 158 F CA 1.940 59.881 58.000 -0.099 0.000 1.228 158 F CB -1.000 37.948 39.000 -0.086 0.000 0.984 158 F HN 0.113 nan 8.300 nan 0.000 0.477 159 G N -0.552 108.091 108.800 -0.261 0.000 2.408 159 G HA2 -0.149 3.811 3.960 0.000 0.000 0.217 159 G HA3 -0.149 3.811 3.960 0.000 0.000 0.217 159 G C 1.758 176.456 174.900 -0.338 0.000 1.150 159 G CA 0.707 45.607 45.100 -0.333 0.000 0.776 159 G HN 0.654 nan 8.290 nan 0.000 0.542 160 A N 0.268 122.860 122.820 -0.381 0.000 1.968 160 A HA 0.256 4.576 4.320 0.000 0.000 0.217 160 A C 2.357 179.756 177.584 -0.308 0.000 1.169 160 A CA 0.850 52.688 52.037 -0.332 0.000 0.638 160 A CB -0.212 18.568 19.000 -0.368 0.000 0.812 160 A HN 0.346 nan 8.150 nan 0.000 0.446 161 L N -1.094 119.919 121.223 -0.350 0.000 2.162 161 L HA -0.016 4.324 4.340 0.000 0.000 0.205 161 L C 2.936 179.488 176.870 -0.529 0.000 1.086 161 L CA 0.772 55.398 54.840 -0.358 0.000 0.778 161 L CB -0.528 41.386 42.059 -0.243 0.000 0.928 161 L HN 0.375 nan 8.230 nan 0.000 0.446 162 A N 0.417 122.866 122.820 -0.618 0.000 2.076 162 A HA -0.136 4.184 4.320 0.000 0.000 0.220 162 A C 2.140 179.471 177.584 -0.421 0.000 1.160 162 A CA 1.819 53.457 52.037 -0.664 0.000 0.653 162 A CB -0.683 17.758 19.000 -0.931 0.000 0.801 162 A HN 0.356 nan 8.150 nan 0.000 0.455 163 V N -4.268 115.467 119.914 -0.298 0.000 3.608 163 V HA 0.080 4.200 4.120 0.000 0.000 0.269 163 V C 1.708 177.703 176.094 -0.165 0.000 1.245 163 V CA 0.832 63.015 62.300 -0.195 0.000 1.138 163 V CB -0.356 31.394 31.823 -0.121 0.000 0.841 163 V HN 0.188 nan 8.190 nan 0.000 0.451 164 K N 1.689 121.975 120.400 -0.189 0.000 2.032 164 K HA -0.054 4.266 4.320 0.000 0.000 0.209 164 K C 0.261 176.837 176.600 -0.040 0.000 1.048 164 K CA 2.064 58.295 56.287 -0.094 0.000 0.927 164 K CB -2.009 30.475 32.500 -0.027 0.000 0.712 164 K HN 0.468 nan 8.250 nan 0.000 0.441 165 P HA -0.091 nan 4.420 nan 0.000 0.221 165 P C 1.242 178.527 177.300 -0.025 0.000 1.145 165 P CA 1.312 64.417 63.100 0.009 0.000 0.795 165 P CB -0.057 31.660 31.700 0.028 0.000 0.775 166 S N -1.819 113.845 115.700 -0.060 0.000 2.489 166 S HA 0.115 4.585 4.470 0.000 0.000 0.228 166 S C 1.852 176.419 174.600 -0.055 0.000 0.995 166 S CA 0.736 58.898 58.200 -0.063 0.000 0.934 166 S CB -1.354 61.791 63.200 -0.091 0.000 0.771 166 S HN 0.278 nan 8.310 nan 0.000 0.522 167 G N 0.694 109.464 108.800 -0.051 0.000 2.162 167 G HA2 -0.235 3.725 3.960 0.000 0.000 0.260 167 G HA3 -0.235 3.725 3.960 0.000 0.000 0.260 167 G C -0.076 174.790 174.900 -0.057 0.000 0.976 167 G CA 0.577 45.649 45.100 -0.045 0.000 0.655 167 G HN 0.567 nan 8.290 nan 0.000 0.533 168 L N 1.197 122.376 121.223 -0.075 0.000 2.344 168 L HA 0.661 5.001 4.340 0.000 0.000 0.272 168 L C 1.382 178.201 176.870 -0.084 0.000 1.035 168 L CA -0.457 54.333 54.840 -0.084 0.000 0.807 168 L CB 1.655 43.648 42.059 -0.110 0.000 1.237 168 L HN 0.349 nan 8.230 nan 0.000 0.442 169 S N 0.219 115.874 115.700 -0.075 0.000 2.589 169 S HA 0.034 4.504 4.470 0.000 0.000 0.265 169 S C 0.893 175.459 174.600 -0.057 0.000 1.342 169 S CA -0.276 57.892 58.200 -0.053 0.000 1.005 169 S CB 0.396 63.572 63.200 -0.041 0.000 0.909 169 S HN 0.547 nan 8.310 nan 0.000 0.555 170 F N 1.071 120.924 119.950 -0.162 0.000 2.126 170 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 170 F C 2.503 178.190 175.800 -0.189 0.000 1.096 170 F CA 2.281 60.170 58.000 -0.185 0.000 1.255 170 F CB -0.466 38.422 39.000 -0.186 0.000 0.997 170 F HN 0.944 nan 8.300 nan 0.000 0.479 171 E N -0.306 119.845 120.200 -0.081 0.000 2.051 171 E HA -0.280 4.070 4.350 0.000 0.000 0.192 171 E C 2.197 178.651 176.600 -0.243 0.000 0.991 171 E CA 1.628 57.929 56.400 -0.165 0.000 0.799 171 E CB -0.208 29.473 29.700 -0.032 0.000 0.748 171 E HN 0.603 nan 8.360 nan 0.000 0.449 172 Q N -0.115 119.578 119.800 -0.178 0.000 2.084 172 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 172 Q C 2.194 178.052 176.000 -0.237 0.000 0.978 172 Q CA 1.340 57.042 55.803 -0.167 0.000 0.844 172 Q CB -0.160 28.509 28.738 -0.116 0.000 0.898 172 Q HN 0.330 nan 8.270 nan 0.000 0.426 173 A N 0.759 123.403 122.820 -0.292 0.000 1.877 173 A HA -0.247 4.073 4.320 0.000 0.000 0.216 173 A C 2.055 179.362 177.584 -0.462 0.000 1.186 173 A CA 1.725 53.560 52.037 -0.337 0.000 0.620 173 A CB -0.522 18.271 19.000 -0.344 0.000 0.822 173 A HN 0.348 nan 8.150 nan 0.000 0.443 174 M N -0.059 119.126 119.600 -0.692 0.000 2.067 174 M HA -0.197 4.283 4.480 0.000 0.000 0.260 174 M C 2.192 177.931 176.300 -0.935 0.000 1.069 174 M CA 2.081 56.823 55.300 -0.930 0.000 1.117 174 M CB -0.791 31.082 32.600 -1.213 0.000 1.334 174 M HN 0.538 nan 8.290 nan 0.000 0.407 175 Q N -0.992 118.414 119.800 -0.656 0.000 2.062 175 Q HA -0.222 4.118 4.340 0.000 0.000 0.209 175 Q C 1.928 177.805 176.000 -0.204 0.000 0.996 175 Q CA 2.685 58.309 55.803 -0.297 0.000 0.859 175 Q CB -0.732 27.935 28.738 -0.119 0.000 0.920 175 Q HN 0.796 nan 8.270 nan 0.000 0.415 176 T N -2.025 112.405 114.554 -0.207 0.000 2.978 176 T HA 0.022 4.372 4.350 0.000 0.000 0.262 176 T C 1.702 176.325 174.700 -0.128 0.000 1.063 176 T CA 0.549 62.568 62.100 -0.135 0.000 1.140 176 T CB 0.025 68.823 68.868 -0.117 0.000 0.886 176 T HN 0.159 nan 8.240 nan 0.000 0.470 177 R N 0.011 120.404 120.500 -0.178 0.000 2.282 177 R HA 0.393 4.733 4.340 0.000 0.000 0.195 177 R C 1.552 177.800 176.300 -0.086 0.000 0.909 177 R CA 0.214 56.239 56.100 -0.125 0.000 1.039 177 R CB 0.404 30.621 30.300 -0.138 0.000 1.015 177 R HN 0.293 nan 8.270 nan 0.000 0.513 178 V N -0.990 118.842 119.914 -0.137 0.000 3.054 178 V HA 0.033 4.153 4.120 0.000 0.000 0.227 178 V C 1.356 177.515 176.094 0.107 0.000 1.252 178 V CA 0.468 62.761 62.300 -0.012 0.000 1.279 178 V CB -0.291 31.495 31.823 -0.061 0.000 1.118 178 V HN -0.023 nan 8.190 nan 0.000 0.504 179 F N 1.465 121.357 119.950 -0.096 0.000 2.102 179 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 179 F C 2.580 178.310 175.800 -0.117 0.000 1.105 179 F CA 1.390 59.300 58.000 -0.151 0.000 1.239 179 F CB -1.074 37.751 39.000 -0.293 0.000 0.991 179 F HN 0.202 nan 8.300 nan 0.000 0.474 180 Q N -0.278 119.568 119.800 0.077 0.000 2.016 180 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 180 Q C -0.331 175.680 176.000 0.018 0.000 0.978 180 Q CA 1.594 57.403 55.803 0.011 0.000 0.833 180 Q CB -1.456 27.269 28.738 -0.021 0.000 0.895 180 Q HN 0.265 nan 8.270 nan 0.000 0.427 181 P HA -0.135 nan 4.420 nan 0.000 0.220 181 P C 0.610 177.942 177.300 0.052 0.000 1.148 181 P CA 1.190 64.308 63.100 0.030 0.000 0.803 181 P CB 0.056 31.773 31.700 0.030 0.000 0.782 182 L N -1.312 119.967 121.223 0.094 0.000 2.611 182 L HA 0.180 4.520 4.340 0.000 0.000 0.229 182 L C 0.378 177.298 176.870 0.083 0.000 1.137 182 L CA 0.008 54.919 54.840 0.119 0.000 0.901 182 L CB -0.644 41.555 42.059 0.232 0.000 1.098 182 L HN -0.071 nan 8.230 nan 0.000 0.456 183 K N 0.890 121.314 120.400 0.040 0.000 3.096 183 K HA -0.172 4.148 4.320 0.000 0.000 0.266 183 K C -0.298 176.283 176.600 -0.032 0.000 1.043 183 K CA 0.421 56.706 56.287 -0.003 0.000 0.758 183 K CB -1.832 30.671 32.500 0.004 0.000 1.260 183 K HN 0.347 nan 8.250 nan 0.000 0.481 184 L N 1.157 122.344 121.223 -0.059 0.000 2.389 184 L HA 0.144 4.484 4.340 0.000 0.000 0.265 184 L C 0.996 177.624 176.870 -0.403 0.000 1.167 184 L CA -0.438 54.286 54.840 -0.193 0.000 1.045 184 L CB 0.085 42.007 42.059 -0.229 0.000 1.351 184 L HN 0.153 nan 8.230 nan 0.000 0.419 185 N N 0.331 118.811 118.700 -0.367 0.000 2.336 185 N HA 0.027 4.767 4.740 0.000 0.000 0.189 185 N C 0.444 175.368 175.510 -0.977 0.000 1.113 185 N CA 0.395 53.102 53.050 -0.572 0.000 0.858 185 N CB 0.374 38.627 38.487 -0.389 0.000 0.970 185 N HN 0.527 nan 8.380 nan 0.000 0.471 186 H N -0.554 118.191 119.070 -0.541 0.000 2.676 186 H HA 0.271 4.827 4.556 -0.000 0.000 0.238 186 H C -0.409 174.426 175.328 -0.820 0.000 1.276 186 H CA -0.072 55.665 56.048 -0.518 0.000 0.983 186 H CB 0.407 30.090 29.762 -0.132 0.000 2.000 186 H HN -0.146 nan 8.280 nan 0.000 0.584 187 T N 0.936 114.679 114.554 -1.352 0.000 2.879 187 T HA 0.323 4.673 4.350 0.000 0.000 0.290 187 T C -0.800 172.951 174.700 -1.583 0.000 0.993 187 T CA -0.551 60.757 62.100 -1.320 0.000 0.975 187 T CB 1.267 69.308 68.868 -1.379 0.000 0.981 187 T HN 0.248 nan 8.240 nan 0.000 0.439 188 W N 2.236 123.180 121.300 -0.593 0.000 2.998 188 W HA 0.569 5.229 4.660 0.001 0.000 0.335 188 W C 0.634 176.993 176.519 -0.268 0.000 1.110 188 W CA -0.889 56.239 57.345 -0.362 0.000 1.230 188 W CB 0.934 30.201 29.460 -0.323 0.000 1.405 188 W HN 0.499 nan 8.180 nan 0.000 0.493 189 I N 1.721 122.367 120.570 0.128 0.000 2.277 189 I HA -0.105 4.065 4.170 0.000 0.000 0.243 189 I C 0.477 176.593 176.117 -0.001 0.000 1.094 189 I CA 1.009 62.340 61.300 0.051 0.000 1.393 189 I CB -0.050 37.999 38.000 0.081 0.000 1.078 189 I HN 0.325 nan 8.210 nan 0.000 0.417 190 N N 0.993 119.707 118.700 0.023 0.000 2.407 190 N HA 0.261 5.001 4.740 0.000 0.000 0.277 190 N C -0.914 174.481 175.510 -0.191 0.000 0.995 190 N CA -0.276 52.728 53.050 -0.077 0.000 0.903 190 N CB 2.638 41.089 38.487 -0.060 0.000 1.218 190 N HN -0.206 nan 8.380 nan 0.000 0.487 191 V N 4.015 123.713 119.914 -0.359 0.000 2.470 191 V HA 0.169 4.289 4.120 0.000 0.000 0.276 191 V C -1.747 174.002 176.094 -0.575 0.000 1.040 191 V CA -1.096 60.807 62.300 -0.662 0.000 1.008 191 V CB 0.315 31.726 31.823 -0.687 0.000 0.990 191 V HN 0.481 nan 8.190 nan 0.000 0.477 192 P HA 0.195 nan 4.420 nan 0.000 0.269 192 P C -2.034 175.058 177.300 -0.346 0.000 1.215 192 P CA -1.353 61.435 63.100 -0.520 0.000 0.780 192 P CB 0.059 31.372 31.700 -0.644 0.000 0.898 193 P HA -0.248 nan 4.420 nan 0.000 0.216 193 P C 1.132 178.358 177.300 -0.124 0.000 1.154 193 P CA 2.106 65.126 63.100 -0.132 0.000 0.865 193 P CB -0.346 31.299 31.700 -0.091 0.000 0.789 194 A N -0.767 121.966 122.820 -0.144 0.000 2.119 194 A HA -0.136 4.185 4.320 0.000 0.000 0.217 194 A C 2.052 179.573 177.584 -0.105 0.000 1.153 194 A CA 1.277 53.253 52.037 -0.101 0.000 0.692 194 A CB -0.653 18.298 19.000 -0.082 0.000 0.799 194 A HN 0.081 nan 8.150 nan 0.000 0.458 195 E N -0.479 119.602 120.200 -0.199 0.000 2.460 195 E HA 0.005 4.355 4.350 0.000 0.000 0.200 195 E C 1.305 177.826 176.600 -0.132 0.000 1.011 195 E CA 0.093 56.379 56.400 -0.190 0.000 0.912 195 E CB 0.054 29.492 29.700 -0.437 0.000 0.953 195 E HN 0.740 nan 8.360 nan 0.000 0.494 196 E N 1.177 121.311 120.200 -0.111 0.000 2.160 196 E HA -0.215 4.135 4.350 0.000 0.000 0.195 196 E C 1.911 178.532 176.600 0.035 0.000 0.991 196 E CA 1.246 57.635 56.400 -0.019 0.000 0.810 196 E CB -0.105 29.589 29.700 -0.010 0.000 0.742 196 E HN 0.237 nan 8.360 nan 0.000 0.466 197 K N 0.432 120.846 120.400 0.024 0.000 2.280 197 K HA -0.090 4.230 4.320 0.000 0.000 0.202 197 K C 1.318 177.953 176.600 0.058 0.000 1.047 197 K CA 1.220 57.536 56.287 0.049 0.000 0.942 197 K CB 0.053 32.576 32.500 0.038 0.000 0.739 197 K HN -0.002 nan 8.250 nan 0.000 0.457 198 N N -0.218 118.510 118.700 0.047 0.000 2.325 198 N HA -0.057 4.683 4.740 0.000 0.000 0.182 198 N C -0.594 174.961 175.510 0.075 0.000 1.088 198 N CA 0.052 53.131 53.050 0.049 0.000 0.879 198 N CB 0.170 38.680 38.487 0.039 0.000 0.983 198 N HN 0.156 nan 8.380 nan 0.000 0.471 199 Y N 3.284 123.521 120.300 -0.105 0.000 2.584 199 Y HA 0.333 4.883 4.550 -0.000 0.000 0.351 199 Y C 0.333 176.159 175.900 -0.123 0.000 1.030 199 Y CA -1.654 56.344 58.100 -0.170 0.000 1.332 199 Y CB -0.702 37.586 38.460 -0.286 0.000 1.148 199 Y HN -0.034 nan 8.280 nan 0.000 0.528 200 A N 6.077 128.966 122.820 0.115 0.000 2.547 200 A HA 0.052 4.372 4.320 0.000 0.000 0.233 200 A C -0.461 177.154 177.584 0.052 0.000 1.067 200 A CA -0.165 51.920 52.037 0.079 0.000 0.763 200 A CB 0.074 19.072 19.000 -0.003 0.000 1.007 200 A HN 0.869 nan 8.150 nan 0.000 0.506 201 W N 0.548 121.854 121.300 0.009 0.000 2.316 201 W HA 0.489 5.148 4.660 -0.001 0.000 0.321 201 W C 0.901 177.117 176.519 -0.506 0.000 1.203 201 W CA 0.521 57.656 57.345 -0.350 0.000 1.214 201 W CB 1.156 30.257 29.460 -0.599 0.000 1.169 201 W HN 0.945 nan 8.180 nan 0.000 0.561 202 G N 1.376 109.977 108.800 -0.332 0.000 2.476 202 G HA2 0.456 4.416 3.960 0.000 0.000 0.286 202 G HA3 0.456 4.416 3.960 0.000 0.000 0.286 202 G C -2.078 172.422 174.900 -0.666 0.000 1.177 202 G CA -0.448 44.211 45.100 -0.736 0.000 0.870 202 G HN 0.417 nan 8.290 nan 0.000 0.528 203 Y N -0.134 120.082 120.300 -0.141 0.000 2.326 203 Y HA 0.518 5.068 4.550 -0.000 0.000 0.329 203 Y C 0.478 176.369 175.900 -0.016 0.000 0.973 203 Y CA -0.789 57.282 58.100 -0.048 0.000 1.162 203 Y CB 2.122 40.559 38.460 -0.039 0.000 1.147 203 Y HN 0.497 nan 8.280 nan 0.000 0.456 204 R N 2.489 123.050 120.500 0.101 0.000 2.451 204 R HA 0.351 4.691 4.340 0.000 0.000 0.307 204 R C -0.654 175.690 176.300 0.074 0.000 0.965 204 R CA -0.466 55.683 56.100 0.082 0.000 0.865 204 R CB 0.671 31.008 30.300 0.062 0.000 1.174 204 R HN 0.870 nan 8.270 nan 0.000 0.455 205 E N 2.731 122.972 120.200 0.067 0.000 2.360 205 E HA -0.244 4.106 4.350 0.000 0.000 0.238 205 E C 0.606 177.233 176.600 0.046 0.000 1.186 205 E CA 0.969 57.397 56.400 0.047 0.000 0.719 205 E CB -1.100 28.620 29.700 0.033 0.000 1.236 205 E HN 1.163 nan 8.360 nan 0.000 0.386 206 G N -0.140 108.702 108.800 0.070 0.000 2.196 206 G HA2 -0.418 3.542 3.960 0.000 0.000 0.268 206 G HA3 -0.418 3.542 3.960 0.000 0.000 0.268 206 G C 0.276 175.246 174.900 0.117 0.000 0.975 206 G CA 0.876 46.017 45.100 0.068 0.000 0.648 206 G HN 0.300 nan 8.290 nan 0.000 0.538 207 K N 0.686 121.150 120.400 0.107 0.000 2.138 207 K HA 0.696 5.016 4.320 0.000 0.000 0.263 207 K C 0.454 177.042 176.600 -0.019 0.000 0.965 207 K CA -0.037 56.274 56.287 0.039 0.000 0.868 207 K CB 1.149 33.642 32.500 -0.010 0.000 1.083 207 K HN 0.429 nan 8.250 nan 0.000 0.443 208 A N 3.398 126.103 122.820 -0.192 0.000 2.404 208 A HA 0.383 4.703 4.320 0.000 0.000 0.273 208 A C -0.335 177.072 177.584 -0.295 0.000 1.144 208 A CA -0.454 51.261 52.037 -0.537 0.000 0.806 208 A CB -0.083 18.402 19.000 -0.858 0.000 1.080 208 A HN 0.507 nan 8.150 nan 0.000 0.509 209 V N 1.038 120.898 119.914 -0.089 0.000 2.925 209 V HA 0.695 4.815 4.120 0.000 0.000 0.311 209 V C -0.750 175.456 176.094 0.186 0.000 1.104 209 V CA -0.800 61.566 62.300 0.110 0.000 0.954 209 V CB 1.310 33.175 31.823 0.069 0.000 1.022 209 V HN 0.942 nan 8.190 nan 0.000 0.427 210 H N 0.780 119.983 119.070 0.222 0.000 2.690 210 H HA 0.656 5.212 4.556 -0.000 0.000 0.368 210 H C -0.519 174.895 175.328 0.143 0.000 1.150 210 H CA -1.025 55.074 56.048 0.086 0.000 1.174 210 H CB 2.320 31.968 29.762 -0.190 0.000 1.684 210 H HN 0.796 nan 8.280 nan 0.000 0.538 211 V N 2.713 122.808 119.914 0.301 0.000 2.617 211 V HA -0.055 4.065 4.120 0.000 0.000 0.304 211 V C -0.092 176.119 176.094 0.194 0.000 1.040 211 V CA 0.547 62.983 62.300 0.228 0.000 1.149 211 V CB 0.653 32.619 31.823 0.239 0.000 0.914 211 V HN 0.755 nan 8.190 nan 0.000 0.487 212 S N 8.037 123.836 115.700 0.166 0.000 2.584 212 S HA 0.440 4.910 4.470 0.000 0.000 0.273 212 S C -2.222 172.468 174.600 0.149 0.000 1.311 212 S CA -0.738 57.543 58.200 0.136 0.000 1.034 212 S CB 1.046 64.309 63.200 0.104 0.000 0.939 212 S HN 0.844 nan 8.310 nan 0.000 0.513 213 P HA 0.383 nan 4.420 nan 0.000 0.267 213 P C -0.163 177.194 177.300 0.094 0.000 1.200 213 P CA -0.113 63.036 63.100 0.081 0.000 0.772 213 P CB 0.268 31.993 31.700 0.042 0.000 0.855 214 G N -0.192 108.658 108.800 0.083 0.000 2.673 214 G HA2 0.536 4.496 3.960 0.000 0.000 0.292 214 G HA3 0.536 4.496 3.960 0.000 0.000 0.292 214 G C -1.276 173.628 174.900 0.006 0.000 1.450 214 G CA -0.405 44.747 45.100 0.088 0.000 0.837 214 G HN 0.521 nan 8.290 nan 0.000 0.505 215 A N 0.577 123.385 122.820 -0.019 0.000 2.566 215 A HA 0.468 4.788 4.320 0.000 0.000 0.245 215 A C 1.454 178.985 177.584 -0.088 0.000 1.056 215 A CA 0.819 52.819 52.037 -0.062 0.000 0.757 215 A CB -0.605 18.345 19.000 -0.084 0.000 0.979 215 A HN 1.791 nan 8.150 nan 0.000 0.508 216 L N 0.589 121.723 121.223 -0.148 0.000 4.001 216 L HA -0.333 4.007 4.340 0.000 0.000 0.413 216 L C 1.224 177.874 176.870 -0.366 0.000 1.185 216 L CA 0.666 55.367 54.840 -0.233 0.000 0.963 216 L CB -1.867 40.105 42.059 -0.145 0.000 1.976 216 L HN 0.981 nan 8.230 nan 0.000 0.939 217 D N 0.307 120.443 120.400 -0.441 0.000 2.144 217 D HA -0.159 4.481 4.640 0.000 0.000 0.199 217 D C 1.960 177.828 176.300 -0.719 0.000 0.984 217 D CA 1.506 54.954 54.000 -0.920 0.000 0.834 217 D CB -0.069 40.344 40.800 -0.645 0.000 0.955 217 D HN 0.489 nan 8.370 nan 0.000 0.465 218 A N 0.648 123.221 122.820 -0.411 0.000 1.902 218 A HA -0.193 4.128 4.320 0.000 0.000 0.217 218 A C 2.123 179.565 177.584 -0.237 0.000 1.181 218 A CA 1.802 53.704 52.037 -0.225 0.000 0.623 218 A CB -0.627 18.326 19.000 -0.080 0.000 0.818 218 A HN 0.220 nan 8.150 nan 0.000 0.443 219 E N -0.589 119.278 120.200 -0.555 0.000 2.158 219 E HA 0.151 4.501 4.350 0.000 0.000 0.191 219 E C 2.045 178.519 176.600 -0.209 0.000 0.982 219 E CA 1.130 57.157 56.400 -0.623 0.000 0.823 219 E CB -0.166 29.023 29.700 -0.853 0.000 0.766 219 E HN 0.588 nan 8.360 nan 0.000 0.468 220 A N -0.213 122.471 122.820 -0.227 0.000 1.963 220 A HA 0.057 4.377 4.320 0.000 0.000 0.207 220 A C 1.058 178.710 177.584 0.113 0.000 1.243 220 A CA 0.709 52.732 52.037 -0.024 0.000 0.728 220 A CB -0.035 19.004 19.000 0.066 0.000 0.895 220 A HN 0.416 nan 8.150 nan 0.000 0.467 221 Y N -3.772 116.554 120.300 0.042 0.000 2.888 221 Y HA 0.513 5.063 4.550 -0.000 0.000 0.260 221 Y C 1.025 176.952 175.900 0.044 0.000 1.113 221 Y CA -0.335 57.806 58.100 0.067 0.000 1.237 221 Y CB -0.343 38.163 38.460 0.078 0.000 1.307 221 Y HN 0.026 nan 8.280 nan 0.000 0.580 222 G N 0.772 109.502 108.800 -0.118 0.000 3.189 222 G HA2 0.332 4.292 3.960 0.000 0.000 0.225 222 G HA3 0.332 4.292 3.960 0.000 0.000 0.225 222 G C -0.204 174.663 174.900 -0.054 0.000 1.159 222 G CA 0.065 45.104 45.100 -0.100 0.000 0.763 222 G HN 0.115 nan 8.290 nan 0.000 0.549 223 V N 0.565 120.454 119.914 -0.041 0.000 2.607 223 V HA 0.420 4.540 4.120 0.000 0.000 0.289 223 V C -0.304 175.701 176.094 -0.148 0.000 1.053 223 V CA -0.416 61.808 62.300 -0.127 0.000 0.996 223 V CB 1.502 33.180 31.823 -0.243 0.000 0.995 223 V HN 0.169 nan 8.190 nan 0.000 0.476 224 K N 2.395 122.667 120.400 -0.213 0.000 2.324 224 K HA 0.791 5.111 4.320 0.000 0.000 0.253 224 K C -0.596 175.884 176.600 -0.200 0.000 0.932 224 K CA -0.210 55.948 56.287 -0.215 0.000 0.799 224 K CB 2.029 34.302 32.500 -0.378 0.000 1.154 224 K HN 0.676 nan 8.250 nan 0.000 0.425 225 S N 0.200 115.848 115.700 -0.088 0.000 2.625 225 S HA 0.579 5.049 4.470 0.000 0.000 0.271 225 S C -1.198 173.463 174.600 0.101 0.000 1.161 225 S CA -0.761 57.391 58.200 -0.080 0.000 0.820 225 S CB 1.025 64.139 63.200 -0.142 0.000 1.137 225 S HN 0.683 nan 8.310 nan 0.000 0.470 226 T N 0.495 115.097 114.554 0.081 0.000 2.902 226 T HA 0.481 4.831 4.350 0.000 0.000 0.280 226 T C 1.375 176.174 174.700 0.165 0.000 0.992 226 T CA -0.525 61.666 62.100 0.153 0.000 1.015 226 T CB 0.709 69.603 68.868 0.043 0.000 1.044 226 T HN 0.447 nan 8.240 nan 0.000 0.520 227 I N 0.908 121.593 120.570 0.193 0.000 2.335 227 I HA -0.124 4.046 4.170 0.000 0.000 0.251 227 I C 2.365 178.586 176.117 0.174 0.000 1.129 227 I CA 1.609 63.022 61.300 0.189 0.000 1.402 227 I CB -0.532 37.596 38.000 0.214 0.000 1.069 227 I HN 0.822 nan 8.210 nan 0.000 0.424 228 E N -0.181 120.007 120.200 -0.020 0.000 2.047 228 E HA -0.214 4.136 4.350 0.000 0.000 0.191 228 E C 1.759 178.424 176.600 0.108 0.000 0.987 228 E CA 1.414 57.784 56.400 -0.050 0.000 0.799 228 E CB -0.200 29.355 29.700 -0.241 0.000 0.752 228 E HN 0.474 nan 8.360 nan 0.000 0.449 229 D N 0.180 120.622 120.400 0.070 0.000 2.178 229 D HA -0.119 4.521 4.640 0.000 0.000 0.201 229 D C 1.788 178.201 176.300 0.187 0.000 0.980 229 D CA 0.928 54.977 54.000 0.083 0.000 0.842 229 D CB 0.008 40.789 40.800 -0.032 0.000 0.948 229 D HN 0.083 nan 8.370 nan 0.000 0.472 230 M N 0.005 119.734 119.600 0.214 0.000 2.319 230 M HA 0.064 4.544 4.480 0.000 0.000 0.265 230 M C 2.122 178.604 176.300 0.304 0.000 1.068 230 M CA 0.485 55.970 55.300 0.308 0.000 1.118 230 M CB -0.815 31.952 32.600 0.278 0.000 1.395 230 M HN -0.030 nan 8.290 nan 0.000 0.435 231 A N -0.086 122.892 122.820 0.263 0.000 1.929 231 A HA -0.140 4.180 4.320 0.000 0.000 0.216 231 A C 2.369 180.028 177.584 0.126 0.000 1.176 231 A CA 1.413 53.564 52.037 0.191 0.000 0.628 231 A CB -0.593 18.550 19.000 0.239 0.000 0.816 231 A HN 0.419 nan 8.150 nan 0.000 0.444 232 R N -1.236 119.363 120.500 0.166 0.000 2.081 232 R HA -0.178 4.162 4.340 0.000 0.000 0.235 232 R C 2.141 178.542 176.300 0.170 0.000 1.131 232 R CA 1.632 57.810 56.100 0.130 0.000 0.960 232 R CB -0.372 30.010 30.300 0.137 0.000 0.856 232 R HN 0.832 nan 8.270 nan 0.000 0.436 233 W N 0.538 121.860 121.300 0.037 0.000 2.335 233 W HA -0.232 4.428 4.660 0.000 0.000 0.311 233 W C 1.513 177.980 176.519 -0.087 0.000 1.213 233 W CA 1.390 58.747 57.345 0.020 0.000 1.274 233 W CB -0.168 29.342 29.460 0.084 0.000 1.148 233 W HN -0.027 nan 8.180 nan 0.000 0.498 234 V N 1.426 121.275 119.914 -0.109 0.000 2.287 234 V HA -0.369 3.751 4.120 0.000 0.000 0.248 234 V C 2.392 178.161 176.094 -0.541 0.000 1.053 234 V CA 2.443 64.486 62.300 -0.429 0.000 1.027 234 V CB -1.181 30.521 31.823 -0.202 0.000 0.646 234 V HN 0.270 nan 8.190 nan 0.000 0.447 235 Q N -0.208 119.417 119.800 -0.292 0.000 2.096 235 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 235 Q C 2.475 178.291 176.000 -0.307 0.000 0.982 235 Q CA 2.016 57.660 55.803 -0.264 0.000 0.850 235 Q CB -0.311 28.341 28.738 -0.142 0.000 0.901 235 Q HN 0.596 nan 8.270 nan 0.000 0.422 236 S N 0.691 116.221 115.700 -0.283 0.000 2.402 236 S HA -0.066 4.404 4.470 0.000 0.000 0.229 236 S C 1.465 175.806 174.600 -0.432 0.000 1.021 236 S CA 0.895 58.933 58.200 -0.270 0.000 0.974 236 S CB -0.120 62.995 63.200 -0.141 0.000 0.800 236 S HN 0.380 nan 8.310 nan 0.000 0.484 237 N N 0.804 119.077 118.700 -0.712 0.000 2.424 237 N HA 0.182 4.922 4.740 0.000 0.000 0.178 237 N C 1.480 176.482 175.510 -0.846 0.000 1.060 237 N CA 0.285 52.837 53.050 -0.829 0.000 0.901 237 N CB 0.013 37.817 38.487 -1.137 0.000 0.979 237 N HN 0.319 nan 8.380 nan 0.000 0.451 238 L N 0.370 121.074 121.223 -0.865 0.000 2.109 238 L HA -0.007 4.333 4.340 0.000 0.000 0.207 238 L C 1.024 177.706 176.870 -0.315 0.000 1.086 238 L CA 1.057 55.555 54.840 -0.570 0.000 0.760 238 L CB 0.146 41.916 42.059 -0.481 0.000 0.910 238 L HN -0.068 nan 8.230 nan 0.000 0.437 239 K N -0.545 119.683 120.400 -0.287 0.000 2.827 239 K HA 0.193 4.513 4.320 0.000 0.000 0.186 239 K C -1.951 174.552 176.600 -0.162 0.000 1.093 239 K CA -1.206 54.968 56.287 -0.188 0.000 0.993 239 K CB 1.149 33.552 32.500 -0.162 0.000 1.199 239 K HN -0.187 nan 8.250 nan 0.000 0.598 240 P HA -0.148 nan 4.420 nan 0.000 0.220 240 P C 0.918 178.173 177.300 -0.076 0.000 1.148 240 P CA 0.850 63.882 63.100 -0.113 0.000 0.803 240 P CB 0.278 31.919 31.700 -0.098 0.000 0.782 241 L N -0.467 120.712 121.223 -0.073 0.000 2.465 241 L HA -0.054 4.286 4.340 0.000 0.000 0.224 241 L C 1.701 178.541 176.870 -0.051 0.000 1.145 241 L CA 0.923 55.730 54.840 -0.055 0.000 0.834 241 L CB -0.754 41.274 42.059 -0.053 0.000 0.944 241 L HN -0.093 nan 8.230 nan 0.000 0.451 242 D N 0.258 120.622 120.400 -0.060 0.000 2.317 242 D HA 0.081 4.721 4.640 0.000 0.000 0.211 242 D C 0.854 177.131 176.300 -0.039 0.000 0.966 242 D CA 0.517 54.486 54.000 -0.052 0.000 0.876 242 D CB 0.149 40.912 40.800 -0.062 0.000 0.927 242 D HN 0.206 nan 8.370 nan 0.000 0.519 243 I N 1.491 122.037 120.570 -0.039 0.000 2.587 243 I HA -0.037 4.133 4.170 0.000 0.000 0.284 243 I C 1.390 177.497 176.117 -0.016 0.000 1.134 243 I CA 0.172 61.459 61.300 -0.022 0.000 1.410 243 I CB 0.531 38.520 38.000 -0.017 0.000 1.392 243 I HN -0.120 nan 8.210 nan 0.000 0.545 244 N N 3.752 122.446 118.700 -0.011 0.000 2.300 244 N HA -0.081 4.659 4.740 0.000 0.000 0.179 244 N C -0.181 175.325 175.510 -0.006 0.000 1.016 244 N CA 0.397 53.441 53.050 -0.010 0.000 0.876 244 N CB 0.142 38.623 38.487 -0.009 0.000 0.979 244 N HN 0.558 nan 8.380 nan 0.000 0.432 245 E N 1.159 121.358 120.200 -0.002 0.000 2.166 245 E HA 0.008 4.359 4.350 0.000 0.000 0.279 245 E C 0.550 177.150 176.600 0.001 0.000 1.095 245 E CA -0.009 56.391 56.400 -0.000 0.000 0.888 245 E CB 1.219 30.921 29.700 0.004 0.000 1.041 245 E HN 0.032 nan 8.360 nan 0.000 0.414 246 K N 2.040 122.439 120.400 -0.002 0.000 2.009 246 K HA -0.174 4.146 4.320 0.000 0.000 0.210 246 K C 1.882 178.484 176.600 0.004 0.000 1.049 246 K CA 2.152 58.438 56.287 -0.001 0.000 0.929 246 K CB -0.526 31.973 32.500 -0.003 0.000 0.714 246 K HN 0.657 nan 8.250 nan 0.000 0.440 247 T N -0.641 113.917 114.554 0.005 0.000 2.803 247 T HA -0.166 4.184 4.350 0.000 0.000 0.269 247 T C 1.767 176.479 174.700 0.021 0.000 1.052 247 T CA 1.334 63.441 62.100 0.011 0.000 1.136 247 T CB -0.343 68.529 68.868 0.005 0.000 0.864 247 T HN 0.169 nan 8.240 nan 0.000 0.467 248 L N 1.024 122.259 121.223 0.020 0.000 2.109 248 L HA 0.136 4.476 4.340 0.000 0.000 0.207 248 L C 2.789 179.679 176.870 0.034 0.000 1.086 248 L CA 1.762 56.625 54.840 0.037 0.000 0.760 248 L CB -1.007 41.076 42.059 0.041 0.000 0.910 248 L HN 0.424 nan 8.230 nan 0.000 0.437 249 Q N -0.792 119.017 119.800 0.015 0.000 2.020 249 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 249 Q C 2.115 178.118 176.000 0.005 0.000 0.982 249 Q CA 2.212 58.014 55.803 -0.001 0.000 0.838 249 Q CB -0.182 28.549 28.738 -0.010 0.000 0.899 249 Q HN 0.672 nan 8.270 nan 0.000 0.423 250 Q N -0.364 119.444 119.800 0.014 0.000 2.096 250 Q HA -0.133 4.207 4.340 0.000 0.000 0.204 250 Q C 2.106 178.134 176.000 0.046 0.000 0.982 250 Q CA 1.280 57.097 55.803 0.023 0.000 0.850 250 Q CB -0.363 28.388 28.738 0.022 0.000 0.901 250 Q HN 0.584 nan 8.270 nan 0.000 0.422 251 G N 1.268 110.103 108.800 0.059 0.000 2.446 251 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 251 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 251 G C 1.423 176.391 174.900 0.113 0.000 1.168 251 G CA 0.880 46.035 45.100 0.092 0.000 0.771 251 G HN 0.241 nan 8.290 nan 0.000 0.551 252 I N 0.486 121.107 120.570 0.085 0.000 2.151 252 I HA -0.301 3.869 4.170 0.000 0.000 0.243 252 I C 3.077 179.227 176.117 0.054 0.000 1.080 252 I CA 1.572 62.909 61.300 0.061 0.000 1.339 252 I CB -0.327 37.656 38.000 -0.029 0.000 1.039 252 I HN 0.274 nan 8.210 nan 0.000 0.409 253 Q N 0.389 120.206 119.800 0.029 0.000 2.084 253 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 253 Q C 2.377 178.412 176.000 0.057 0.000 0.978 253 Q CA 1.359 57.173 55.803 0.019 0.000 0.844 253 Q CB -0.189 28.548 28.738 -0.002 0.000 0.898 253 Q HN 0.533 nan 8.270 nan 0.000 0.426 254 L N 0.168 121.448 121.223 0.094 0.000 2.131 254 L HA -0.147 4.193 4.340 0.000 0.000 0.210 254 L C 2.419 179.438 176.870 0.248 0.000 1.092 254 L CA 0.764 55.695 54.840 0.151 0.000 0.759 254 L CB -0.547 41.612 42.059 0.166 0.000 0.903 254 L HN 0.213 nan 8.230 nan 0.000 0.435 255 A N -0.710 122.259 122.820 0.248 0.000 2.070 255 A HA -0.188 4.132 4.320 0.000 0.000 0.220 255 A C 2.041 179.847 177.584 0.369 0.000 1.159 255 A CA 1.246 53.486 52.037 0.339 0.000 0.656 255 A CB -0.252 18.983 19.000 0.392 0.000 0.800 255 A HN 0.511 nan 8.150 nan 0.000 0.453 256 Q N -0.151 119.783 119.800 0.222 0.000 2.247 256 Q HA 0.202 4.542 4.340 0.000 0.000 0.204 256 Q C -0.178 175.840 176.000 0.031 0.000 0.872 256 Q CA -0.329 55.551 55.803 0.128 0.000 0.951 256 Q CB 0.527 29.276 28.738 0.019 0.000 1.099 256 Q HN 0.485 nan 8.270 nan 0.000 0.501 257 S N 1.038 116.730 115.700 -0.013 0.000 2.585 257 S HA 0.236 4.706 4.470 0.000 0.000 0.273 257 S C 0.029 174.412 174.600 -0.362 0.000 1.339 257 S CA -0.160 57.875 58.200 -0.275 0.000 1.028 257 S CB 0.556 63.457 63.200 -0.499 0.000 0.906 257 S HN 0.234 nan 8.310 nan 0.000 0.528 258 R N 1.649 121.914 120.500 -0.391 0.000 2.215 258 R HA 0.257 4.597 4.340 0.000 0.000 0.337 258 R C -0.443 175.679 176.300 -0.296 0.000 1.010 258 R CA -0.207 55.780 56.100 -0.189 0.000 0.871 258 R CB 0.379 30.570 30.300 -0.181 0.000 1.134 258 R HN 0.673 nan 8.270 nan 0.000 0.477 259 Y N 0.553 120.845 120.300 -0.015 0.000 2.476 259 Y HA 0.118 4.668 4.550 0.000 0.000 0.283 259 Y C 0.110 175.675 175.900 -0.558 0.000 1.109 259 Y CA 0.411 58.328 58.100 -0.305 0.000 1.246 259 Y CB 0.513 38.805 38.460 -0.281 0.000 1.068 259 Y HN 0.454 nan 8.280 nan 0.000 0.552 260 W N -0.420 121.047 121.300 0.280 0.000 3.217 260 W HA 0.515 5.175 4.660 -0.000 0.000 0.323 260 W C -0.914 175.728 176.519 0.205 0.000 1.216 260 W CA -0.995 56.477 57.345 0.211 0.000 1.194 260 W CB 1.069 30.637 29.460 0.180 0.000 1.397 260 W HN -0.465 nan 8.180 nan 0.000 0.537 261 Q N 1.505 121.528 119.800 0.371 0.000 2.337 261 Q HA 0.678 5.018 4.340 0.000 0.000 0.266 261 Q C -1.003 175.036 176.000 0.064 0.000 1.023 261 Q CA -0.473 55.388 55.803 0.095 0.000 0.829 261 Q CB 2.346 31.087 28.738 0.004 0.000 1.306 261 Q HN 0.455 nan 8.270 nan 0.000 0.449 262 T N 2.098 116.629 114.554 -0.039 0.000 3.011 262 T HA 0.614 4.964 4.350 0.000 0.000 0.303 262 T C 0.316 174.960 174.700 -0.093 0.000 0.997 262 T CA 0.639 62.715 62.100 -0.040 0.000 1.007 262 T CB 0.834 69.694 68.868 -0.013 0.000 1.017 262 T HN 1.031 nan 8.240 nan 0.000 0.443 263 G N 5.276 114.023 108.800 -0.088 0.000 2.574 263 G HA2 -0.297 3.664 3.960 0.000 0.000 0.286 263 G HA3 -0.297 3.664 3.960 0.000 0.000 0.286 263 G C 0.344 175.156 174.900 -0.147 0.000 1.212 263 G CA 0.735 45.778 45.100 -0.094 0.000 0.979 263 G HN 1.145 nan 8.290 nan 0.000 0.557 264 D N 0.230 120.551 120.400 -0.133 0.000 2.336 264 D HA 0.253 4.893 4.640 0.000 0.000 0.228 264 D C 1.026 177.201 176.300 -0.209 0.000 1.120 264 D CA 0.364 54.269 54.000 -0.158 0.000 0.839 264 D CB 0.075 40.825 40.800 -0.084 0.000 0.932 264 D HN 0.513 nan 8.370 nan 0.000 0.509 265 M N 0.775 120.227 119.600 -0.246 0.000 2.436 265 M HA 0.393 4.873 4.480 0.000 0.000 0.331 265 M C -1.829 174.315 176.300 -0.261 0.000 1.135 265 M CA -0.688 54.540 55.300 -0.120 0.000 0.987 265 M CB 1.952 34.584 32.600 0.053 0.000 1.687 265 M HN -0.170 nan 8.290 nan 0.000 0.445 266 Y N 1.807 122.219 120.300 0.187 0.000 2.341 266 Y HA 0.365 4.915 4.550 0.000 0.000 0.338 266 Y C -0.210 175.852 175.900 0.270 0.000 0.965 266 Y CA -0.758 57.466 58.100 0.206 0.000 1.108 266 Y CB 1.469 40.017 38.460 0.147 0.000 1.180 266 Y HN 0.560 nan 8.280 nan 0.000 0.458 267 Q N 2.284 122.364 119.800 0.467 0.000 2.307 267 Q HA 0.468 4.808 4.340 0.000 0.000 0.259 267 Q C 0.123 176.429 176.000 0.509 0.000 0.998 267 Q CA -0.041 56.048 55.803 0.477 0.000 0.923 267 Q CB 0.882 29.930 28.738 0.516 0.000 1.196 267 Q HN 0.905 nan 8.270 nan 0.000 0.416 268 G N 2.852 111.926 108.800 0.456 0.000 2.641 268 G HA2 0.485 4.445 3.960 0.000 0.000 0.239 268 G HA3 0.485 4.445 3.960 0.000 0.000 0.239 268 G C -0.891 174.212 174.900 0.339 0.000 1.402 268 G CA -0.810 44.586 45.100 0.494 0.000 1.046 268 G HN 0.598 nan 8.290 nan 0.000 0.565 269 L N 1.161 122.556 121.223 0.286 0.000 2.270 269 L HA 0.442 4.782 4.340 0.000 0.000 0.286 269 L C 1.397 178.333 176.870 0.109 0.000 1.059 269 L CA 0.437 55.317 54.840 0.067 0.000 0.839 269 L CB 0.408 42.490 42.059 0.037 0.000 1.221 269 L HN 1.045 nan 8.230 nan 0.000 0.431 270 G N 2.369 111.203 108.800 0.056 0.000 4.655 270 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 270 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 270 G C -0.014 174.934 174.900 0.081 0.000 1.403 270 G CA -0.168 44.949 45.100 0.027 0.000 0.931 270 G HN 0.530 nan 8.290 nan 0.000 0.654 271 W N 2.513 123.943 121.300 0.216 0.000 2.170 271 W HA 0.553 5.213 4.660 0.000 0.000 0.342 271 W C 0.856 177.511 176.519 0.226 0.000 1.294 271 W CA -0.131 57.329 57.345 0.192 0.000 1.246 271 W CB 0.374 29.919 29.460 0.142 0.000 1.156 271 W HN 0.365 nan 8.180 nan 0.000 0.572 272 E N 1.633 122.149 120.200 0.526 0.000 2.207 272 E HA 0.572 4.922 4.350 0.000 0.000 0.270 272 E C -0.803 176.085 176.600 0.481 0.000 0.927 272 E CA -1.126 55.552 56.400 0.463 0.000 0.799 272 E CB 1.582 31.519 29.700 0.394 0.000 1.172 272 E HN 0.177 nan 8.360 nan 0.000 0.404 273 M N 2.017 121.871 119.600 0.423 0.000 2.518 273 M HA 0.451 4.931 4.480 0.000 0.000 0.300 273 M C -1.592 174.957 176.300 0.416 0.000 1.175 273 M CA -0.388 55.121 55.300 0.347 0.000 0.890 273 M CB 1.709 34.451 32.600 0.235 0.000 1.710 273 M HN 0.286 nan 8.290 nan 0.000 0.453 274 L N 0.701 122.139 121.223 0.358 0.000 2.371 274 L HA 0.563 4.903 4.340 0.000 0.000 0.262 274 L C -0.713 176.341 176.870 0.306 0.000 1.006 274 L CA -0.698 54.344 54.840 0.338 0.000 0.818 274 L CB 1.763 43.931 42.059 0.180 0.000 1.354 274 L HN 0.553 nan 8.230 nan 0.000 0.415 275 D N 0.826 121.394 120.400 0.280 0.000 2.424 275 D HA -0.033 4.607 4.640 0.000 0.000 0.244 275 D C -0.827 175.611 176.300 0.229 0.000 1.134 275 D CA 0.209 54.333 54.000 0.207 0.000 0.881 275 D CB 1.079 41.968 40.800 0.150 0.000 1.191 275 D HN 0.373 nan 8.370 nan 0.000 0.445 276 W N 4.470 125.829 121.300 0.099 0.000 2.417 276 W HA 0.254 4.914 4.660 0.000 0.000 0.317 276 W C -2.248 174.322 176.519 0.084 0.000 1.121 276 W CA -1.851 55.567 57.345 0.121 0.000 1.208 276 W CB 1.002 30.548 29.460 0.144 0.000 1.253 276 W HN 0.223 nan 8.180 nan 0.000 0.533 277 P HA 0.080 nan 4.420 nan 0.000 0.271 277 P C -0.447 176.521 177.300 -0.553 0.000 1.216 277 P CA 0.081 62.360 63.100 -1.369 0.000 0.776 277 P CB 1.298 32.390 31.700 -1.013 0.000 0.881 278 V N -0.406 119.234 119.914 -0.457 0.000 2.612 278 V HA 0.443 4.563 4.120 0.000 0.000 0.301 278 V C 0.272 176.108 176.094 -0.430 0.000 1.046 278 V CA -1.146 60.977 62.300 -0.296 0.000 0.946 278 V CB 1.342 33.004 31.823 -0.269 0.000 1.003 278 V HN 0.518 nan 8.190 nan 0.000 0.459 279 N N 5.646 124.123 118.700 -0.372 0.000 2.416 279 N HA 0.261 5.001 4.740 0.000 0.000 0.265 279 N C -1.174 173.984 175.510 -0.588 0.000 1.195 279 N CA -1.948 50.857 53.050 -0.408 0.000 0.943 279 N CB 1.164 39.488 38.487 -0.272 0.000 1.115 279 N HN 0.560 nan 8.380 nan 0.000 0.481 280 P HA -0.124 nan 4.420 nan 0.000 0.218 280 P C 0.317 177.234 177.300 -0.639 0.000 1.148 280 P CA 1.115 63.525 63.100 -1.150 0.000 0.822 280 P CB 0.449 31.097 31.700 -1.752 0.000 0.784 281 D N -0.496 119.639 120.400 -0.441 0.000 2.178 281 D HA -0.104 4.536 4.640 0.000 0.000 0.202 281 D C 2.167 178.329 176.300 -0.230 0.000 0.974 281 D CA 1.034 54.868 54.000 -0.278 0.000 0.841 281 D CB -0.593 40.085 40.800 -0.204 0.000 0.953 281 D HN 0.149 nan 8.370 nan 0.000 0.478 282 S N 0.597 116.147 115.700 -0.249 0.000 2.356 282 S HA -0.139 4.331 4.470 0.000 0.000 0.223 282 S C 2.202 176.702 174.600 -0.166 0.000 1.032 282 S CA 1.209 59.295 58.200 -0.188 0.000 1.005 282 S CB -0.229 62.858 63.200 -0.187 0.000 0.867 282 S HN 0.385 nan 8.310 nan 0.000 0.449 283 I N -0.801 119.621 120.570 -0.248 0.000 2.286 283 I HA 0.022 4.192 4.170 0.000 0.000 0.245 283 I C 2.133 178.201 176.117 -0.081 0.000 1.104 283 I CA 1.111 62.317 61.300 -0.156 0.000 1.397 283 I CB -0.581 37.211 38.000 -0.347 0.000 1.072 283 I HN 0.212 nan 8.210 nan 0.000 0.417 284 I N 1.960 122.431 120.570 -0.165 0.000 2.113 284 I HA -0.240 3.930 4.170 0.000 0.000 0.238 284 I C 2.393 178.458 176.117 -0.086 0.000 1.070 284 I CA 1.557 62.788 61.300 -0.116 0.000 1.332 284 I CB -0.725 37.191 38.000 -0.139 0.000 1.044 284 I HN 0.277 nan 8.210 nan 0.000 0.402 285 N N 1.116 119.758 118.700 -0.097 0.000 2.120 285 N HA -0.117 4.623 4.740 0.000 0.000 0.188 285 N C 1.890 177.365 175.510 -0.057 0.000 1.024 285 N CA 1.649 54.654 53.050 -0.074 0.000 0.852 285 N CB -0.784 37.655 38.487 -0.080 0.000 1.003 285 N HN 0.437 nan 8.380 nan 0.000 0.424 286 G N 0.130 108.900 108.800 -0.050 0.000 2.509 286 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 286 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 286 G C 1.588 176.477 174.900 -0.019 0.000 1.124 286 G CA 1.154 46.237 45.100 -0.028 0.000 0.776 286 G HN 0.498 nan 8.290 nan 0.000 0.547 287 S N -0.310 115.379 115.700 -0.019 0.000 2.496 287 S HA -0.007 4.463 4.470 0.000 0.000 0.224 287 S C 0.845 175.402 174.600 -0.071 0.000 0.996 287 S CA 0.096 58.274 58.200 -0.036 0.000 0.927 287 S CB -0.072 63.106 63.200 -0.037 0.000 0.774 287 S HN 0.259 nan 8.310 nan 0.000 0.524 288 D N 2.058 122.421 120.400 -0.062 0.000 2.493 288 D HA 0.051 4.691 4.640 0.000 0.000 0.240 288 D C 0.523 176.784 176.300 -0.064 0.000 1.142 288 D CA 0.099 54.064 54.000 -0.059 0.000 0.872 288 D CB 0.522 41.295 40.800 -0.046 0.000 1.173 288 D HN 0.127 nan 8.370 nan 0.000 0.467 289 N N 3.257 121.919 118.700 -0.064 0.000 2.272 289 N HA -0.201 4.539 4.740 0.000 0.000 0.185 289 N C 1.632 177.117 175.510 -0.043 0.000 1.014 289 N CA 0.983 53.993 53.050 -0.066 0.000 0.870 289 N CB -0.128 38.328 38.487 -0.052 0.000 0.975 289 N HN 0.641 nan 8.380 nan 0.000 0.433 290 K N 0.330 120.712 120.400 -0.030 0.000 2.152 290 K HA -0.074 4.246 4.320 0.000 0.000 0.206 290 K C 1.791 178.378 176.600 -0.021 0.000 1.048 290 K CA 1.186 57.462 56.287 -0.018 0.000 0.933 290 K CB -0.141 32.350 32.500 -0.015 0.000 0.721 290 K HN 0.166 nan 8.250 nan 0.000 0.447 291 I N 1.002 121.551 120.570 -0.034 0.000 2.512 291 I HA -0.018 4.153 4.170 0.000 0.000 0.247 291 I C 2.625 178.714 176.117 -0.047 0.000 1.094 291 I CA 0.615 61.893 61.300 -0.036 0.000 1.427 291 I CB -0.306 37.671 38.000 -0.038 0.000 1.149 291 I HN 0.257 nan 8.210 nan 0.000 0.438 292 A N 1.003 123.779 122.820 -0.073 0.000 1.986 292 A HA -0.142 4.178 4.320 0.000 0.000 0.220 292 A C 2.078 179.585 177.584 -0.129 0.000 1.171 292 A CA 1.551 53.514 52.037 -0.123 0.000 0.640 292 A CB -0.717 18.170 19.000 -0.189 0.000 0.811 292 A HN 0.460 nan 8.150 nan 0.000 0.451 293 L N -1.334 119.843 121.223 -0.077 0.000 2.640 293 L HA 0.313 4.653 4.340 0.000 0.000 0.230 293 L C 1.010 177.900 176.870 0.033 0.000 1.123 293 L CA -0.086 54.747 54.840 -0.012 0.000 0.900 293 L CB -0.193 41.869 42.059 0.005 0.000 1.146 293 L HN 0.367 nan 8.230 nan 0.000 0.484 294 A N 0.575 123.403 122.820 0.014 0.000 2.279 294 A HA 0.747 5.067 4.320 0.000 0.000 0.303 294 A C 0.284 177.877 177.584 0.015 0.000 1.108 294 A CA -0.262 51.794 52.037 0.031 0.000 0.830 294 A CB 0.684 19.692 19.000 0.014 0.000 1.106 294 A HN 0.163 nan 8.150 nan 0.000 0.493 295 A N 1.528 124.361 122.820 0.021 0.000 2.425 295 A HA 0.617 4.937 4.320 0.000 0.000 0.249 295 A C 0.213 177.701 177.584 -0.159 0.000 1.084 295 A CA -0.202 51.774 52.037 -0.101 0.000 0.781 295 A CB 0.164 19.044 19.000 -0.200 0.000 1.019 295 A HN 0.718 nan 8.150 nan 0.000 0.490 296 R N 1.600 121.975 120.500 -0.208 0.000 2.651 296 R HA 0.479 4.819 4.340 0.000 0.000 0.278 296 R C -3.202 172.961 176.300 -0.228 0.000 1.010 296 R CA -2.220 53.775 56.100 -0.175 0.000 0.896 296 R CB 1.554 31.794 30.300 -0.099 0.000 1.211 296 R HN 0.450 nan 8.270 nan 0.000 0.456 297 P HA 0.086 nan 4.420 nan 0.000 0.271 297 P C -0.208 177.025 177.300 -0.112 0.000 1.216 297 P CA -0.303 62.687 63.100 -0.183 0.000 0.776 297 P CB 0.642 32.264 31.700 -0.129 0.000 0.881 298 V N -0.120 119.731 119.914 -0.105 0.000 2.715 298 V HA 0.582 4.702 4.120 0.000 0.000 0.310 298 V C -0.328 175.867 176.094 0.168 0.000 1.054 298 V CA -1.010 61.300 62.300 0.018 0.000 0.928 298 V CB 2.081 33.852 31.823 -0.088 0.000 1.007 298 V HN 0.271 nan 8.190 nan 0.000 0.437 299 K N 2.961 123.521 120.400 0.266 0.000 2.240 299 K HA 0.743 5.063 4.320 0.000 0.000 0.271 299 K C 0.081 176.930 176.600 0.414 0.000 1.018 299 K CA -0.321 56.133 56.287 0.279 0.000 0.874 299 K CB 1.968 34.564 32.500 0.160 0.000 1.098 299 K HN 1.070 nan 8.250 nan 0.000 0.458 300 A N 4.181 127.224 122.820 0.371 0.000 2.511 300 A HA 0.176 4.496 4.320 0.000 0.000 0.242 300 A C 0.039 177.592 177.584 -0.051 0.000 1.069 300 A CA 0.021 52.064 52.037 0.010 0.000 0.763 300 A CB -0.179 18.812 19.000 -0.014 0.000 1.001 300 A HN 0.737 nan 8.150 nan 0.000 0.498 301 I N 2.339 122.795 120.570 -0.191 0.000 2.328 301 I HA 0.283 4.453 4.170 0.000 0.000 0.287 301 I C -0.137 175.884 176.117 -0.160 0.000 1.012 301 I CA 0.059 61.291 61.300 -0.112 0.000 1.195 301 I CB 1.667 39.619 38.000 -0.080 0.000 1.350 301 I HN 0.520 nan 8.210 nan 0.000 0.464 302 T N 6.596 121.092 114.554 -0.098 0.000 2.847 302 T HA 0.423 4.773 4.350 0.000 0.000 0.291 302 T C -1.899 172.764 174.700 -0.060 0.000 0.998 302 T CA -0.891 61.158 62.100 -0.085 0.000 0.967 302 T CB 1.390 70.222 68.868 -0.059 0.000 0.954 302 T HN 0.460 nan 8.240 nan 0.000 0.441 303 P HA 0.419 nan 4.420 nan 0.000 0.274 303 P C -2.920 174.297 177.300 -0.138 0.000 1.256 303 P CA -1.587 61.462 63.100 -0.085 0.000 0.795 303 P CB -0.264 31.398 31.700 -0.064 0.000 1.038 304 P HA 0.040 nan 4.420 nan 0.000 0.266 304 P C -0.303 176.828 177.300 -0.282 0.000 1.195 304 P CA 0.355 63.248 63.100 -0.345 0.000 0.768 304 P CB -0.093 31.220 31.700 -0.647 0.000 0.838 305 T N 5.366 119.757 114.554 -0.272 0.000 2.799 305 T HA 0.183 4.533 4.350 0.000 0.000 0.296 305 T C -2.111 172.458 174.700 -0.218 0.000 0.947 305 T CA -0.968 61.005 62.100 -0.213 0.000 1.141 305 T CB -0.507 68.227 68.868 -0.223 0.000 0.891 305 T HN 0.286 nan 8.240 nan 0.000 0.533 306 P HA 0.124 nan 4.420 nan 0.000 0.265 306 P C -0.216 177.012 177.300 -0.121 0.000 1.187 306 P CA -0.265 62.759 63.100 -0.127 0.000 0.766 306 P CB 0.252 31.899 31.700 -0.088 0.000 0.820 307 A N 3.197 125.959 122.820 -0.098 0.000 2.600 307 A HA -0.018 4.302 4.320 0.000 0.000 0.253 307 A C 0.218 177.753 177.584 -0.083 0.000 0.997 307 A CA 0.381 52.368 52.037 -0.082 0.000 0.820 307 A CB -0.702 18.265 19.000 -0.056 0.000 0.888 307 A HN 0.381 nan 8.150 nan 0.000 0.508 308 V N 6.369 126.229 119.914 -0.091 0.000 2.364 308 V HA 0.156 4.276 4.120 0.000 0.000 0.272 308 V C 1.524 177.590 176.094 -0.047 0.000 1.036 308 V CA -0.556 61.699 62.300 -0.076 0.000 0.880 308 V CB 1.048 32.808 31.823 -0.104 0.000 0.991 308 V HN 1.040 nan 8.190 nan 0.000 0.460 309 R N 3.706 124.185 120.500 -0.035 0.000 2.105 309 R HA -0.073 4.267 4.340 0.000 0.000 0.239 309 R C 1.281 177.579 176.300 -0.004 0.000 1.135 309 R CA 1.404 57.486 56.100 -0.029 0.000 0.967 309 R CB -0.191 30.091 30.300 -0.029 0.000 0.861 309 R HN 0.711 nan 8.270 nan 0.000 0.442 310 A N 1.889 124.734 122.820 0.042 0.000 3.091 310 A HA 0.271 4.591 4.320 0.000 0.000 0.264 310 A C -0.437 177.260 177.584 0.189 0.000 1.673 310 A CA -0.016 52.106 52.037 0.142 0.000 1.362 310 A CB 0.023 19.130 19.000 0.179 0.000 1.137 310 A HN 0.042 nan 8.150 nan 0.000 0.617 311 S N 0.611 116.388 115.700 0.129 0.000 2.570 311 S HA 0.527 4.997 4.470 0.000 0.000 0.286 311 S C -0.928 173.764 174.600 0.153 0.000 1.099 311 S CA -0.585 57.703 58.200 0.147 0.000 0.913 311 S CB 1.223 64.433 63.200 0.017 0.000 1.085 311 S HN 0.688 nan 8.310 nan 0.000 0.480 312 W N 3.996 125.333 121.300 0.063 0.000 2.316 312 W HA 0.561 5.221 4.660 0.000 0.000 0.308 312 W C -1.838 174.563 176.519 -0.197 0.000 1.106 312 W CA -0.542 56.777 57.345 -0.042 0.000 1.262 312 W CB 0.557 30.096 29.460 0.131 0.000 1.233 312 W HN 0.338 nan 8.180 nan 0.000 0.447 313 V N 7.566 127.065 119.914 -0.691 0.000 2.459 313 V HA 0.425 4.545 4.120 0.000 0.000 0.295 313 V C -0.145 175.537 176.094 -0.686 0.000 1.029 313 V CA -0.439 61.416 62.300 -0.743 0.000 0.874 313 V CB 1.323 32.215 31.823 -1.552 0.000 0.985 313 V HN 0.665 nan 8.190 nan 0.000 0.438 314 H N 2.373 121.357 119.070 -0.144 0.000 2.990 314 H HA 0.914 5.470 4.556 0.000 0.000 0.336 314 H C -1.259 174.327 175.328 0.430 0.000 1.306 314 H CA -1.263 54.829 56.048 0.074 0.000 1.118 314 H CB 2.287 32.125 29.762 0.127 0.000 1.856 314 H HN 0.447 nan 8.280 nan 0.000 0.538 315 K N 1.206 121.736 120.400 0.217 0.000 2.570 315 K HA 0.268 4.588 4.320 0.000 0.000 0.256 315 K C -1.274 175.461 176.600 0.225 0.000 0.939 315 K CA -0.083 56.278 56.287 0.124 0.000 0.833 315 K CB 2.068 34.611 32.500 0.071 0.000 1.318 315 K HN 0.935 nan 8.250 nan 0.000 0.433 316 T N -0.123 114.580 114.554 0.248 0.000 2.918 316 T HA 0.867 5.217 4.350 0.000 0.000 0.283 316 T C 0.307 175.112 174.700 0.174 0.000 1.001 316 T CA -0.433 61.843 62.100 0.293 0.000 1.041 316 T CB 1.572 70.519 68.868 0.133 0.000 1.028 316 T HN 0.648 nan 8.240 nan 0.000 0.511 317 G N -0.654 108.251 108.800 0.174 0.000 2.742 317 G HA2 0.732 4.692 3.960 0.000 0.000 0.296 317 G HA3 0.732 4.692 3.960 0.000 0.000 0.296 317 G C -1.478 173.518 174.900 0.159 0.000 1.436 317 G CA -0.542 44.661 45.100 0.172 0.000 0.928 317 G HN 1.113 nan 8.290 nan 0.000 0.520 318 A N 0.452 123.365 122.820 0.155 0.000 2.587 318 A HA 0.997 5.317 4.320 0.000 0.000 0.293 318 A C 0.113 177.799 177.584 0.170 0.000 1.087 318 A CA 0.114 52.248 52.037 0.162 0.000 0.692 318 A CB 1.769 20.827 19.000 0.096 0.000 1.291 318 A HN 1.877 nan 8.150 nan 0.000 0.407 319 T N -2.533 112.155 114.554 0.222 0.000 2.676 319 T HA 0.623 4.973 4.350 0.000 0.000 0.269 319 T C 1.305 176.116 174.700 0.185 0.000 0.952 319 T CA 0.237 62.447 62.100 0.184 0.000 1.040 319 T CB 0.829 69.855 68.868 0.263 0.000 1.352 319 T HN 1.471 nan 8.240 nan 0.000 0.554 320 G N -0.406 108.492 108.800 0.164 0.000 2.422 320 G HA2 0.176 4.136 3.960 0.000 0.000 0.218 320 G HA3 0.176 4.136 3.960 0.000 0.000 0.218 320 G C 1.244 176.239 174.900 0.159 0.000 1.146 320 G CA 0.671 45.851 45.100 0.134 0.000 0.769 320 G HN 1.098 nan 8.290 nan 0.000 0.547 321 G N -1.303 107.644 108.800 0.245 0.000 3.044 321 G HA2 0.438 4.398 3.960 0.000 0.000 0.223 321 G HA3 0.438 4.398 3.960 0.000 0.000 0.223 321 G C -0.178 174.702 174.900 -0.034 0.000 1.123 321 G CA -0.379 44.783 45.100 0.104 0.000 0.765 321 G HN 0.212 nan 8.290 nan 0.000 0.546 322 F N -0.474 119.611 119.950 0.224 0.000 2.593 322 F HA 0.710 5.236 4.527 -0.000 0.000 0.320 322 F C 0.340 176.280 175.800 0.233 0.000 1.060 322 F CA -1.181 56.989 58.000 0.282 0.000 0.940 322 F CB 2.412 41.604 39.000 0.321 0.000 1.268 322 F HN -0.008 nan 8.300 nan 0.000 0.475 323 G N 0.647 109.713 108.800 0.443 0.000 2.723 323 G HA2 0.553 4.513 3.960 0.000 0.000 0.295 323 G HA3 0.553 4.513 3.960 0.000 0.000 0.295 323 G C -1.524 173.540 174.900 0.274 0.000 1.464 323 G CA -0.715 44.532 45.100 0.244 0.000 1.012 323 G HN 0.735 nan 8.290 nan 0.000 0.522 324 S N 0.955 116.792 115.700 0.227 0.000 2.599 324 S HA 0.859 5.329 4.470 0.000 0.000 0.294 324 S C -1.415 173.371 174.600 0.311 0.000 1.094 324 S CA -1.007 57.349 58.200 0.260 0.000 0.931 324 S CB 2.468 65.820 63.200 0.255 0.000 1.093 324 S HN 1.003 nan 8.310 nan 0.000 0.488 325 Y N 0.203 120.607 120.300 0.174 0.000 2.482 325 Y HA 0.610 5.160 4.550 -0.000 0.000 0.334 325 Y C -1.939 174.111 175.900 0.251 0.000 1.091 325 Y CA -0.885 57.335 58.100 0.200 0.000 1.027 325 Y CB 1.572 40.148 38.460 0.193 0.000 1.306 325 Y HN 0.768 nan 8.280 nan 0.000 0.446 326 V N 4.505 124.270 119.914 -0.247 0.000 2.656 326 V HA 0.982 5.102 4.120 0.000 0.000 0.307 326 V C -0.765 175.055 176.094 -0.458 0.000 1.051 326 V CA -0.297 61.925 62.300 -0.131 0.000 0.893 326 V CB 1.478 33.480 31.823 0.298 0.000 0.999 326 V HN 0.990 nan 8.190 nan 0.000 0.426 327 A N 4.489 127.074 122.820 -0.392 0.000 2.549 327 A HA 1.046 5.366 4.320 0.000 0.000 0.297 327 A C -1.274 176.007 177.584 -0.505 0.000 1.061 327 A CA -0.524 51.141 52.037 -0.621 0.000 0.690 327 A CB 1.878 20.404 19.000 -0.790 0.000 1.287 327 A HN 1.475 nan 8.150 nan 0.000 0.402 328 F N -0.886 118.592 119.950 -0.786 0.000 2.693 328 F HA 0.815 5.342 4.527 0.000 0.000 0.309 328 F C -1.588 173.855 175.800 -0.595 0.000 1.129 328 F CA -1.184 56.442 58.000 -0.623 0.000 0.948 328 F CB 1.197 39.895 39.000 -0.504 0.000 1.315 328 F HN 0.308 nan 8.300 nan 0.000 0.447 329 I N 2.312 122.723 120.570 -0.264 0.000 2.466 329 I HA 0.343 4.513 4.170 0.000 0.000 0.279 329 I C -2.183 173.837 176.117 -0.162 0.000 1.033 329 I CA -1.833 59.280 61.300 -0.311 0.000 1.123 329 I CB 1.854 39.519 38.000 -0.557 0.000 1.237 329 I HN 0.373 nan 8.210 nan 0.000 0.460 330 P HA -0.207 nan 4.420 nan 0.000 0.216 330 P C 1.475 178.709 177.300 -0.110 0.000 1.153 330 P CA 1.117 64.179 63.100 -0.063 0.000 0.858 330 P CB 0.409 32.088 31.700 -0.036 0.000 0.789 331 E N 0.113 120.245 120.200 -0.114 0.000 2.114 331 E HA -0.228 4.122 4.350 0.000 0.000 0.199 331 E C 1.452 177.970 176.600 -0.137 0.000 1.008 331 E CA 1.693 58.032 56.400 -0.101 0.000 0.810 331 E CB -0.429 29.233 29.700 -0.063 0.000 0.739 331 E HN 0.027 nan 8.360 nan 0.000 0.456 332 K N -0.018 120.255 120.400 -0.212 0.000 2.367 332 K HA 0.071 4.391 4.320 0.000 0.000 0.194 332 K C -0.092 176.386 176.600 -0.204 0.000 1.027 332 K CA 0.286 56.441 56.287 -0.219 0.000 1.075 332 K CB 0.658 32.970 32.500 -0.314 0.000 0.845 332 K HN 0.043 nan 8.250 nan 0.000 0.529 333 E N 0.396 120.485 120.200 -0.186 0.000 2.389 333 E HA -0.225 4.125 4.350 0.000 0.000 0.243 333 E C -0.750 175.744 176.600 -0.177 0.000 1.154 333 E CA 0.441 56.732 56.400 -0.181 0.000 0.723 333 E CB -1.695 27.898 29.700 -0.179 0.000 1.261 333 E HN 0.121 nan 8.360 nan 0.000 0.390 334 L N -0.884 120.240 121.223 -0.166 0.000 2.408 334 L HA 0.812 5.153 4.340 0.000 0.000 0.268 334 L C 0.245 177.046 176.870 -0.116 0.000 0.986 334 L CA 0.380 55.146 54.840 -0.123 0.000 0.820 334 L CB 2.097 44.064 42.059 -0.152 0.000 1.303 334 L HN 0.122 nan 8.230 nan 0.000 0.411 335 G N 3.854 112.615 108.800 -0.065 0.000 2.608 335 G HA2 0.599 4.559 3.960 0.000 0.000 0.291 335 G HA3 0.599 4.559 3.960 0.000 0.000 0.291 335 G C -2.230 172.666 174.900 -0.008 0.000 1.425 335 G CA -0.457 44.605 45.100 -0.063 0.000 0.787 335 G HN 0.756 nan 8.290 nan 0.000 0.484 336 I N -0.248 120.323 120.570 0.001 0.000 2.752 336 I HA 0.628 4.798 4.170 0.000 0.000 0.295 336 I C -1.281 174.896 176.117 0.100 0.000 1.219 336 I CA -1.030 60.315 61.300 0.075 0.000 1.030 336 I CB 2.338 40.406 38.000 0.113 0.000 1.259 336 I HN 0.360 nan 8.210 nan 0.000 0.423 337 V N 7.338 127.349 119.914 0.162 0.000 2.444 337 V HA 0.494 4.614 4.120 0.000 0.000 0.294 337 V C -0.373 175.854 176.094 0.221 0.000 1.022 337 V CA -0.429 61.987 62.300 0.194 0.000 0.850 337 V CB 1.633 33.586 31.823 0.216 0.000 0.992 337 V HN 0.631 nan 8.190 nan 0.000 0.426 338 M N 6.285 126.029 119.600 0.240 0.000 2.078 338 M HA 0.577 5.057 4.480 0.000 0.000 0.320 338 M C -1.194 175.214 176.300 0.181 0.000 0.969 338 M CA -0.138 55.306 55.300 0.240 0.000 0.929 338 M CB 1.638 34.429 32.600 0.319 0.000 1.504 338 M HN 0.403 nan 8.290 nan 0.000 0.419 339 L N 3.130 124.362 121.223 0.016 0.000 2.325 339 L HA 0.923 5.263 4.340 0.000 0.000 0.281 339 L C -0.353 176.359 176.870 -0.264 0.000 1.004 339 L CA -0.647 54.054 54.840 -0.231 0.000 0.823 339 L CB 1.649 43.277 42.059 -0.718 0.000 1.236 339 L HN 0.786 nan 8.230 nan 0.000 0.415 340 A N 2.132 125.055 122.820 0.172 0.000 2.435 340 A HA 0.564 4.884 4.320 0.000 0.000 0.304 340 A C -0.256 177.680 177.584 0.587 0.000 1.064 340 A CA -0.758 51.510 52.037 0.385 0.000 0.727 340 A CB 1.246 20.474 19.000 0.379 0.000 1.284 340 A HN 0.744 nan 8.150 nan 0.000 0.415 341 N N 1.096 120.074 118.700 0.463 0.000 2.455 341 N HA 0.143 4.883 4.740 0.000 0.000 0.258 341 N C -0.422 175.059 175.510 -0.049 0.000 1.158 341 N CA -0.039 52.947 53.050 -0.107 0.000 0.893 341 N CB 0.194 38.605 38.487 -0.128 0.000 1.173 341 N HN 0.584 nan 8.380 nan 0.000 0.503 342 K N 0.131 120.607 120.400 0.127 0.000 2.501 342 K HA 0.236 4.556 4.320 0.000 0.000 0.252 342 K C -1.460 175.311 176.600 0.284 0.000 0.934 342 K CA -0.727 55.660 56.287 0.167 0.000 0.797 342 K CB 1.294 33.894 32.500 0.166 0.000 1.270 342 K HN -0.054 nan 8.250 nan 0.000 0.431 343 N N 3.938 122.768 118.700 0.216 0.000 2.421 343 N HA 0.078 4.818 4.740 0.000 0.000 0.260 343 N C -1.369 174.261 175.510 0.201 0.000 1.173 343 N CA -0.019 53.147 53.050 0.194 0.000 0.960 343 N CB -0.170 38.401 38.487 0.140 0.000 1.273 343 N HN 0.442 nan 8.380 nan 0.000 0.497 344 Y N 1.471 121.817 120.300 0.076 0.000 2.534 344 Y HA 0.756 5.306 4.550 -0.000 0.000 0.329 344 Y C -2.409 173.514 175.900 0.039 0.000 1.154 344 Y CA -3.114 55.016 58.100 0.050 0.000 1.192 344 Y CB -0.056 38.429 38.460 0.042 0.000 1.275 344 Y HN 0.285 nan 8.280 nan 0.000 0.491 345 P HA 0.003 nan 4.420 nan 0.000 0.262 345 P C 0.033 177.236 177.300 -0.160 0.000 1.182 345 P CA 0.300 63.377 63.100 -0.039 0.000 0.761 345 P CB 0.685 32.404 31.700 0.031 0.000 0.795 346 N N 4.859 123.460 118.700 -0.166 0.000 2.037 346 N HA -0.162 4.578 4.740 0.000 0.000 0.196 346 N C -0.860 174.551 175.510 -0.164 0.000 1.034 346 N CA 1.969 54.903 53.050 -0.194 0.000 0.861 346 N CB -1.892 36.510 38.487 -0.141 0.000 1.039 346 N HN 0.451 nan 8.380 nan 0.000 0.427 347 P HA -0.032 nan 4.420 nan 0.000 0.219 347 P C 0.983 178.264 177.300 -0.032 0.000 1.146 347 P CA 1.303 64.362 63.100 -0.069 0.000 0.808 347 P CB -0.073 31.600 31.700 -0.045 0.000 0.779 348 A N 0.055 122.881 122.820 0.010 0.000 1.930 348 A HA -0.201 4.120 4.320 0.000 0.000 0.217 348 A C 2.217 179.885 177.584 0.139 0.000 1.175 348 A CA 1.383 53.482 52.037 0.105 0.000 0.627 348 A CB -0.919 18.213 19.000 0.220 0.000 0.815 348 A HN 0.105 nan 8.150 nan 0.000 0.443 349 R N -0.610 119.914 120.500 0.040 0.000 2.062 349 R HA -0.060 4.280 4.340 0.000 0.000 0.231 349 R C 2.003 178.263 176.300 -0.066 0.000 1.136 349 R CA 1.484 57.600 56.100 0.027 0.000 0.948 349 R CB -0.701 29.486 30.300 -0.189 0.000 0.845 349 R HN 0.357 nan 8.270 nan 0.000 0.430 350 V N 1.660 121.415 119.914 -0.265 0.000 2.343 350 V HA -0.260 3.861 4.120 0.000 0.000 0.247 350 V C 1.930 178.094 176.094 0.117 0.000 1.051 350 V CA 2.198 64.379 62.300 -0.198 0.000 1.036 350 V CB -0.618 31.079 31.823 -0.209 0.000 0.654 350 V HN 0.346 nan 8.190 nan 0.000 0.451 351 D N 0.478 120.926 120.400 0.080 0.000 2.104 351 D HA -0.190 4.450 4.640 0.000 0.000 0.194 351 D C 2.105 178.541 176.300 0.226 0.000 0.994 351 D CA 1.693 55.781 54.000 0.146 0.000 0.830 351 D CB -0.179 40.671 40.800 0.083 0.000 0.959 351 D HN 0.372 nan 8.370 nan 0.000 0.452 352 A N 0.468 123.397 122.820 0.182 0.000 1.902 352 A HA 0.029 4.349 4.320 0.000 0.000 0.217 352 A C 2.414 180.135 177.584 0.229 0.000 1.181 352 A CA 2.238 54.379 52.037 0.172 0.000 0.623 352 A CB -1.224 17.856 19.000 0.133 0.000 0.818 352 A HN 0.361 nan 8.150 nan 0.000 0.443 353 A N -0.987 122.032 122.820 0.332 0.000 1.883 353 A HA -0.234 4.086 4.320 0.000 0.000 0.217 353 A C 2.146 180.030 177.584 0.500 0.000 1.186 353 A CA 1.541 53.850 52.037 0.453 0.000 0.624 353 A CB -1.094 18.348 19.000 0.736 0.000 0.822 353 A HN 0.885 nan 8.150 nan 0.000 0.444 354 W N 0.662 122.181 121.300 0.366 0.000 2.338 354 W HA -0.226 4.434 4.660 -0.000 0.000 0.304 354 W C 1.943 178.582 176.519 0.200 0.000 1.212 354 W CA 2.132 59.643 57.345 0.277 0.000 1.264 354 W CB -0.270 29.233 29.460 0.073 0.000 1.142 354 W HN 0.415 nan 8.180 nan 0.000 0.512 355 Q N 0.556 120.434 119.800 0.130 0.000 2.096 355 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 355 Q C 2.229 178.174 176.000 -0.092 0.000 0.982 355 Q CA 2.101 57.897 55.803 -0.012 0.000 0.850 355 Q CB -0.919 27.866 28.738 0.079 0.000 0.901 355 Q HN 0.492 nan 8.270 nan 0.000 0.422 356 I N 0.182 120.743 120.570 -0.015 0.000 2.162 356 I HA -0.234 3.936 4.170 0.000 0.000 0.238 356 I C 2.310 178.395 176.117 -0.053 0.000 1.076 356 I CA 0.730 62.012 61.300 -0.030 0.000 1.353 356 I CB -0.316 37.692 38.000 0.014 0.000 1.063 356 I HN 0.092 nan 8.210 nan 0.000 0.408 357 L N 0.521 121.742 121.223 -0.002 0.000 2.127 357 L HA -0.231 4.109 4.340 0.000 0.000 0.211 357 L C 2.215 179.001 176.870 -0.140 0.000 1.089 357 L CA 1.485 56.316 54.840 -0.014 0.000 0.757 357 L CB -0.848 41.282 42.059 0.118 0.000 0.899 357 L HN 0.378 nan 8.230 nan 0.000 0.434 358 N N 0.371 118.833 118.700 -0.397 0.000 2.216 358 N HA -0.113 4.627 4.740 0.000 0.000 0.183 358 N C 1.798 177.176 175.510 -0.219 0.000 1.017 358 N CA 1.243 53.975 53.050 -0.530 0.000 0.861 358 N CB 0.020 37.787 38.487 -1.200 0.000 0.986 358 N HN 0.245 nan 8.380 nan 0.000 0.428 359 A N -0.132 122.584 122.820 -0.174 0.000 2.019 359 A HA 0.009 4.329 4.320 0.000 0.000 0.219 359 A C 1.926 179.483 177.584 -0.046 0.000 1.164 359 A CA 0.909 52.893 52.037 -0.089 0.000 0.644 359 A CB -0.380 18.567 19.000 -0.087 0.000 0.805 359 A HN 0.373 nan 8.150 nan 0.000 0.449 360 L N -0.934 120.272 121.223 -0.029 0.000 2.590 360 L HA 0.080 4.420 4.340 0.000 0.000 0.227 360 L C 1.567 178.512 176.870 0.126 0.000 1.099 360 L CA -0.195 54.677 54.840 0.053 0.000 0.872 360 L CB -0.054 42.039 42.059 0.056 0.000 1.088 360 L HN 0.532 nan 8.230 nan 0.000 0.479 361 Q N 0.000 119.829 119.800 0.049 0.000 2.315 361 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 361 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 361 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481