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 3gqz_1_A 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 0.000 177.499 177.584 -0.142 0.000 1.274 4 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 4 A CB 0.000 18.946 19.000 -0.090 0.000 0.831 5 P HA 0.213 nan 4.420 nan 0.000 0.265 5 P C 0.689 177.883 177.300 -0.177 0.000 1.193 5 P CA 0.049 63.010 63.100 -0.233 0.000 0.765 5 P CB 0.636 32.114 31.700 -0.371 0.000 0.823 6 Q N 1.886 121.625 119.800 -0.102 0.000 2.170 6 Q HA -0.263 4.076 4.340 -0.003 0.000 0.203 6 Q C 1.942 177.895 176.000 -0.078 0.000 0.976 6 Q CA 1.400 57.168 55.803 -0.058 0.000 0.858 6 Q CB -0.005 28.713 28.738 -0.034 0.000 0.907 6 Q HN 0.536 nan 8.270 nan 0.000 0.433 7 Q N 0.145 119.869 119.800 -0.126 0.000 2.096 7 Q HA -0.201 4.138 4.340 -0.003 0.000 0.204 7 Q C 1.934 177.833 176.000 -0.168 0.000 0.982 7 Q CA 1.658 57.377 55.803 -0.139 0.000 0.850 7 Q CB -0.102 28.535 28.738 -0.168 0.000 0.901 7 Q HN 0.512 nan 8.270 nan 0.000 0.422 8 I N 0.680 121.104 120.570 -0.243 0.000 2.163 8 I HA -0.278 3.890 4.170 -0.003 0.000 0.240 8 I C 2.321 178.350 176.117 -0.146 0.000 1.081 8 I CA 1.367 62.531 61.300 -0.226 0.000 1.353 8 I CB -0.560 37.253 38.000 -0.313 0.000 1.054 8 I HN 0.332 nan 8.210 nan 0.000 0.407 9 N N 1.167 119.858 118.700 -0.015 0.000 2.037 9 N HA -0.263 4.476 4.740 -0.003 0.000 0.196 9 N C 1.486 177.028 175.510 0.053 0.000 1.034 9 N CA 2.215 55.335 53.050 0.116 0.000 0.861 9 N CB -0.056 38.557 38.487 0.210 0.000 1.039 9 N HN 0.227 nan 8.380 nan 0.000 0.427 10 D N -0.273 120.138 120.400 0.018 0.000 2.097 10 D HA -0.109 4.529 4.640 -0.003 0.000 0.197 10 D C 1.909 178.203 176.300 -0.009 0.000 0.984 10 D CA 0.643 54.659 54.000 0.027 0.000 0.826 10 D CB -0.435 40.366 40.800 0.002 0.000 0.973 10 D HN 0.341 nan 8.370 nan 0.000 0.460 11 I N 0.540 121.070 120.570 -0.067 0.000 2.286 11 I HA -0.205 3.963 4.170 -0.003 0.000 0.248 11 I C 2.096 178.150 176.117 -0.105 0.000 1.115 11 I CA 0.886 62.141 61.300 -0.074 0.000 1.392 11 I CB -0.074 37.876 38.000 -0.083 0.000 1.065 11 I HN -0.187 nan 8.210 nan 0.000 0.418 12 V N 0.534 120.313 119.914 -0.225 0.000 2.270 12 V HA -0.302 3.816 4.120 -0.003 0.000 0.245 12 V C 2.571 178.548 176.094 -0.194 0.000 1.043 12 V CA 2.120 64.216 62.300 -0.339 0.000 1.014 12 V CB -1.064 30.232 31.823 -0.878 0.000 0.645 12 V HN 0.454 nan 8.190 nan 0.000 0.447 13 H N 0.439 119.480 119.070 -0.047 0.000 2.353 13 H HA -0.083 4.472 4.556 -0.002 0.000 0.300 13 H C 2.550 177.920 175.328 0.069 0.000 1.090 13 H CA 1.731 57.858 56.048 0.132 0.000 1.327 13 H CB -0.068 29.763 29.762 0.114 0.000 1.383 13 H HN 0.374 nan 8.280 nan 0.000 0.508 14 R N -0.376 120.198 120.500 0.122 0.000 2.148 14 R HA -0.037 4.301 4.340 -0.003 0.000 0.223 14 R C 2.141 178.451 176.300 0.017 0.000 1.088 14 R CA 1.346 57.483 56.100 0.062 0.000 0.985 14 R CB 0.111 30.434 30.300 0.038 0.000 0.880 14 R HN 0.200 nan 8.270 nan 0.000 0.451 15 T N 0.645 115.192 114.554 -0.012 0.000 2.901 15 T HA 0.082 4.430 4.350 -0.003 0.000 0.252 15 T C 1.705 176.352 174.700 -0.089 0.000 1.035 15 T CA 0.534 62.613 62.100 -0.034 0.000 1.142 15 T CB 0.167 69.019 68.868 -0.027 0.000 0.869 15 T HN 0.004 nan 8.240 nan 0.000 0.442 16 I N 1.896 122.370 120.570 -0.160 0.000 2.480 16 I HA -0.034 4.134 4.170 -0.003 0.000 0.251 16 I C 2.533 178.392 176.117 -0.430 0.000 1.124 16 I CA 1.136 62.209 61.300 -0.378 0.000 1.444 16 I CB -1.745 35.821 38.000 -0.723 0.000 1.098 16 I HN 0.237 nan 8.210 nan 0.000 0.428 17 T N 3.008 117.425 114.554 -0.229 0.000 2.652 17 T HA -0.080 4.268 4.350 -0.003 0.000 0.267 17 T C -0.250 174.381 174.700 -0.115 0.000 1.039 17 T CA 1.738 63.763 62.100 -0.126 0.000 1.153 17 T CB -1.472 67.459 68.868 0.104 0.000 0.863 17 T HN 0.288 nan 8.240 nan 0.000 0.428 18 P HA 0.022 nan 4.420 nan 0.000 0.221 18 P C 1.750 178.990 177.300 -0.100 0.000 1.150 18 P CA 0.663 63.725 63.100 -0.065 0.000 0.800 18 P CB -0.172 31.507 31.700 -0.034 0.000 0.787 19 L N -0.031 121.106 121.223 -0.143 0.000 2.012 19 L HA -0.126 4.213 4.340 -0.003 0.000 0.210 19 L C 2.506 179.231 176.870 -0.242 0.000 1.073 19 L CA 1.731 56.466 54.840 -0.175 0.000 0.748 19 L CB -1.243 40.702 42.059 -0.189 0.000 0.891 19 L HN -0.209 nan 8.230 nan 0.000 0.431 20 I N -0.604 119.795 120.570 -0.285 0.000 2.226 20 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 20 I C 2.483 178.505 176.117 -0.158 0.000 1.100 20 I CA 1.333 62.475 61.300 -0.262 0.000 1.374 20 I CB -0.299 37.526 38.000 -0.293 0.000 1.057 20 I HN 0.371 nan 8.210 nan 0.000 0.413 21 E N 1.208 121.338 120.200 -0.116 0.000 2.017 21 E HA -0.255 4.093 4.350 -0.003 0.000 0.193 21 E C 2.151 178.712 176.600 -0.066 0.000 0.997 21 E CA 1.749 58.109 56.400 -0.067 0.000 0.804 21 E CB -0.196 29.479 29.700 -0.042 0.000 0.757 21 E HN 0.409 nan 8.360 nan 0.000 0.448 22 Q N -0.587 119.171 119.800 -0.070 0.000 2.096 22 Q HA -0.153 4.186 4.340 -0.003 0.000 0.204 22 Q C 2.005 177.971 176.000 -0.056 0.000 0.982 22 Q CA 1.601 57.374 55.803 -0.051 0.000 0.850 22 Q CB -0.037 28.677 28.738 -0.041 0.000 0.901 22 Q HN 0.280 nan 8.270 nan 0.000 0.422 23 Q N 0.153 119.890 119.800 -0.105 0.000 2.360 23 Q HA 0.063 4.401 4.340 -0.003 0.000 0.202 23 Q C -0.260 175.684 176.000 -0.092 0.000 0.915 23 Q CA 0.234 55.970 55.803 -0.111 0.000 0.943 23 Q CB 0.560 29.142 28.738 -0.260 0.000 1.064 23 Q HN 0.314 nan 8.270 nan 0.000 0.511 24 K N 0.773 121.121 120.400 -0.086 0.000 3.096 24 K HA -0.176 4.142 4.320 -0.003 0.000 0.266 24 K C -0.539 176.022 176.600 -0.065 0.000 1.043 24 K CA 0.261 56.511 56.287 -0.061 0.000 0.758 24 K CB -2.004 30.474 32.500 -0.036 0.000 1.260 24 K HN 0.265 nan 8.250 nan 0.000 0.481 25 I N 0.976 121.485 120.570 -0.103 0.000 2.452 25 I HA 0.022 4.190 4.170 -0.003 0.000 0.287 25 I C -0.942 175.168 176.117 -0.012 0.000 1.079 25 I CA -2.057 59.197 61.300 -0.077 0.000 1.387 25 I CB 0.784 38.678 38.000 -0.177 0.000 1.404 25 I HN -0.009 nan 8.210 nan 0.000 0.522 26 P HA 0.000 nan 4.420 nan 0.000 0.217 26 P C 0.382 177.779 177.300 0.162 0.000 1.151 26 P CA 0.510 63.622 63.100 0.020 0.000 0.828 26 P CB 0.308 31.915 31.700 -0.156 0.000 0.788 27 G N -1.341 107.592 108.800 0.222 0.000 2.733 27 G HA2 0.669 4.627 3.960 -0.003 0.000 0.297 27 G HA3 0.669 4.627 3.960 -0.003 0.000 0.297 27 G C -1.953 173.190 174.900 0.406 0.000 1.422 27 G CA -0.368 44.928 45.100 0.327 0.000 0.942 27 G HN 0.030 nan 8.290 nan 0.000 0.510 28 M N 1.153 121.024 119.600 0.451 0.000 2.421 28 M HA 0.727 5.206 4.480 -0.003 0.000 0.287 28 M C -1.267 175.346 176.300 0.521 0.000 1.183 28 M CA -0.534 54.998 55.300 0.387 0.000 0.916 28 M CB 2.322 35.024 32.600 0.170 0.000 1.701 28 M HN 0.994 nan 8.290 nan 0.000 0.470 29 A N 3.355 126.342 122.820 0.280 0.000 2.371 29 A HA 0.884 5.202 4.320 -0.003 0.000 0.311 29 A C -1.705 176.075 177.584 0.328 0.000 1.068 29 A CA -0.621 51.617 52.037 0.336 0.000 0.744 29 A CB 1.707 20.847 19.000 0.234 0.000 1.239 29 A HN 0.618 nan 8.150 nan 0.000 0.435 30 V N 0.910 121.122 119.914 0.496 0.000 2.709 30 V HA 0.787 4.906 4.120 -0.003 0.000 0.308 30 V C 0.101 176.481 176.094 0.477 0.000 1.062 30 V CA -0.253 62.322 62.300 0.460 0.000 0.901 30 V CB 1.822 33.958 31.823 0.522 0.000 1.003 30 V HN 1.401 nan 8.190 nan 0.000 0.425 31 A N 3.909 126.947 122.820 0.363 0.000 2.355 31 A HA 0.898 5.216 4.320 -0.003 0.000 0.317 31 A C -1.091 176.624 177.584 0.217 0.000 1.094 31 A CA -0.574 51.619 52.037 0.261 0.000 0.764 31 A CB 1.781 20.920 19.000 0.231 0.000 1.230 31 A HN 0.670 nan 8.150 nan 0.000 0.448 32 V N 3.301 123.345 119.914 0.216 0.000 2.448 32 V HA 0.363 4.482 4.120 -0.003 0.000 0.295 32 V C -0.794 175.404 176.094 0.174 0.000 1.025 32 V CA -0.271 62.156 62.300 0.212 0.000 0.859 32 V CB 1.371 33.352 31.823 0.263 0.000 0.988 32 V HN 0.724 nan 8.190 nan 0.000 0.431 33 I N 5.803 126.443 120.570 0.116 0.000 2.304 33 I HA 0.370 4.538 4.170 -0.003 0.000 0.291 33 I C -0.700 175.523 176.117 0.176 0.000 1.018 33 I CA -0.152 61.193 61.300 0.075 0.000 1.260 33 I CB 0.745 38.727 38.000 -0.030 0.000 1.390 33 I HN 0.598 nan 8.210 nan 0.000 0.475 34 Y N 5.319 125.686 120.300 0.113 0.000 2.338 34 Y HA 0.341 4.889 4.550 -0.002 0.000 0.333 34 Y C 0.296 176.247 175.900 0.085 0.000 0.968 34 Y CA -0.850 57.315 58.100 0.107 0.000 1.123 34 Y CB 1.172 39.724 38.460 0.153 0.000 1.165 34 Y HN 0.672 nan 8.280 nan 0.000 0.452 35 Q N 4.557 124.096 119.800 -0.435 0.000 2.435 35 Q HA -0.273 4.065 4.340 -0.003 0.000 0.286 35 Q C 1.092 177.011 176.000 -0.136 0.000 1.229 35 Q CA 1.290 56.902 55.803 -0.318 0.000 0.884 35 Q CB -1.498 27.032 28.738 -0.346 0.000 1.245 35 Q HN 1.380 nan 8.270 nan 0.000 0.488 36 G N -0.026 108.707 108.800 -0.113 0.000 2.179 36 G HA2 -0.384 3.575 3.960 -0.003 0.000 0.260 36 G HA3 -0.384 3.575 3.960 -0.003 0.000 0.260 36 G C 0.009 174.854 174.900 -0.093 0.000 0.977 36 G CA 0.658 45.697 45.100 -0.101 0.000 0.641 36 G HN 0.432 nan 8.290 nan 0.000 0.533 37 K N 1.348 121.705 120.400 -0.072 0.000 2.221 37 K HA 0.657 4.975 4.320 -0.003 0.000 0.258 37 K C -2.719 173.664 176.600 -0.362 0.000 0.944 37 K CA -2.264 53.912 56.287 -0.185 0.000 0.823 37 K CB 2.790 35.192 32.500 -0.163 0.000 1.113 37 K HN 0.064 nan 8.250 nan 0.000 0.431 38 P HA 0.209 nan 4.420 nan 0.000 0.286 38 P C -1.561 175.091 177.300 -1.080 0.000 1.261 38 P CA -0.332 62.402 63.100 -0.611 0.000 0.821 38 P CB 0.541 31.947 31.700 -0.490 0.000 1.013 39 Y N 0.803 120.775 120.300 -0.546 0.000 2.406 39 Y HA 0.440 4.988 4.550 -0.002 0.000 0.340 39 Y C -0.211 175.261 175.900 -0.714 0.000 0.975 39 Y CA -0.586 57.191 58.100 -0.539 0.000 1.056 39 Y CB 1.784 40.133 38.460 -0.186 0.000 1.210 39 Y HN 0.269 nan 8.280 nan 0.000 0.448 40 Y N 2.597 122.678 120.300 -0.365 0.000 2.446 40 Y HA 0.711 5.260 4.550 -0.003 0.000 0.338 40 Y C -0.976 174.432 175.900 -0.820 0.000 1.055 40 Y CA -1.630 56.259 58.100 -0.352 0.000 1.101 40 Y CB 1.352 39.712 38.460 -0.167 0.000 1.221 40 Y HN 0.383 nan 8.280 nan 0.000 0.460 41 F N 0.214 120.228 119.950 0.106 0.000 2.581 41 F HA 0.617 5.142 4.527 -0.003 0.000 0.311 41 F C -0.294 175.335 175.800 -0.285 0.000 1.113 41 F CA -0.961 56.900 58.000 -0.231 0.000 0.935 41 F CB 2.390 41.158 39.000 -0.387 0.000 1.232 41 F HN 0.414 nan 8.300 nan 0.000 0.445 42 T N -1.322 113.027 114.554 -0.343 0.000 2.906 42 T HA 0.678 5.026 4.350 -0.003 0.000 0.295 42 T C -1.512 173.013 174.700 -0.293 0.000 1.061 42 T CA -0.708 61.330 62.100 -0.103 0.000 1.000 42 T CB 1.921 70.822 68.868 0.056 0.000 1.103 42 T HN 0.604 nan 8.240 nan 0.000 0.486 43 W N 0.311 121.694 121.300 0.139 0.000 3.032 43 W HA 0.504 5.163 4.660 -0.003 0.000 0.335 43 W C 0.844 177.386 176.519 0.038 0.000 1.154 43 W CA -0.260 57.138 57.345 0.089 0.000 1.204 43 W CB 1.739 31.259 29.460 0.101 0.000 1.416 43 W HN 1.387 nan 8.180 nan 0.000 0.521 44 G N 1.374 110.267 108.800 0.156 0.000 2.552 44 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.265 44 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.265 44 G C -1.676 173.066 174.900 -0.263 0.000 1.234 44 G CA -0.020 45.085 45.100 0.008 0.000 0.944 44 G HN 0.509 nan 8.290 nan 0.000 0.568 45 Y N 0.113 120.505 120.300 0.154 0.000 2.376 45 Y HA 0.618 5.166 4.550 -0.003 0.000 0.340 45 Y C 1.277 177.282 175.900 0.176 0.000 0.965 45 Y CA 0.104 58.284 58.100 0.134 0.000 1.078 45 Y CB 1.996 40.498 38.460 0.071 0.000 1.193 45 Y HN 0.831 nan 8.280 nan 0.000 0.452 46 A N 1.048 124.045 122.820 0.294 0.000 1.970 46 A HA -0.018 4.300 4.320 -0.003 0.000 0.216 46 A C 0.220 178.021 177.584 0.361 0.000 1.170 46 A CA 1.398 53.580 52.037 0.241 0.000 0.645 46 A CB 0.062 19.136 19.000 0.123 0.000 0.816 46 A HN 0.639 nan 8.150 nan 0.000 0.447 47 D N -1.181 119.453 120.400 0.389 0.000 2.479 47 D HA 0.409 5.047 4.640 -0.003 0.000 0.246 47 D C 0.584 177.043 176.300 0.266 0.000 1.336 47 D CA -0.443 53.806 54.000 0.415 0.000 0.967 47 D CB 0.810 41.841 40.800 0.385 0.000 1.275 47 D HN 0.126 nan 8.370 nan 0.000 0.577 48 I N 2.240 122.915 120.570 0.176 0.000 2.163 48 I HA -0.192 3.976 4.170 -0.003 0.000 0.240 48 I C 2.486 178.534 176.117 -0.115 0.000 1.081 48 I CA 1.164 62.396 61.300 -0.114 0.000 1.353 48 I CB -0.094 37.741 38.000 -0.275 0.000 1.054 48 I HN 0.451 nan 8.210 nan 0.000 0.407 49 A N 0.781 123.578 122.820 -0.038 0.000 1.908 49 A HA -0.221 4.097 4.320 -0.003 0.000 0.218 49 A C 2.186 179.752 177.584 -0.029 0.000 1.181 49 A CA 1.753 53.756 52.037 -0.057 0.000 0.627 49 A CB -0.424 18.532 19.000 -0.074 0.000 0.818 49 A HN 0.372 nan 8.150 nan 0.000 0.445 50 K N -0.863 119.554 120.400 0.028 0.000 2.404 50 K HA 0.119 4.437 4.320 -0.003 0.000 0.194 50 K C -0.482 176.164 176.600 0.077 0.000 1.023 50 K CA 0.120 56.442 56.287 0.057 0.000 1.094 50 K CB 0.176 32.737 32.500 0.101 0.000 0.841 50 K HN 0.451 nan 8.250 nan 0.000 0.523 51 K N 1.726 122.155 120.400 0.047 0.000 3.148 51 K HA -0.177 4.141 4.320 -0.003 0.000 0.267 51 K C -0.804 175.988 176.600 0.320 0.000 0.996 51 K CA 0.488 56.837 56.287 0.104 0.000 0.737 51 K CB -1.058 31.472 32.500 0.050 0.000 1.308 51 K HN 0.155 nan 8.250 nan 0.000 0.470 52 Q N 0.496 120.497 119.800 0.334 0.000 2.296 52 Q HA 0.264 4.602 4.340 -0.003 0.000 0.257 52 Q C -2.143 174.022 176.000 0.275 0.000 0.942 52 Q CA -2.049 53.910 55.803 0.261 0.000 0.939 52 Q CB 1.133 29.991 28.738 0.198 0.000 1.198 52 Q HN 0.139 nan 8.270 nan 0.000 0.429 53 P HA 0.118 nan 4.420 nan 0.000 0.276 53 P C -0.185 177.122 177.300 0.011 0.000 1.244 53 P CA -0.445 62.594 63.100 -0.101 0.000 0.801 53 P CB 0.914 32.536 31.700 -0.129 0.000 1.006 54 V N 2.172 122.103 119.914 0.027 0.000 2.572 54 V HA 0.208 4.327 4.120 -0.003 0.000 0.291 54 V C 1.276 177.430 176.094 0.099 0.000 1.039 54 V CA 0.726 63.111 62.300 0.142 0.000 1.055 54 V CB 0.121 32.125 31.823 0.302 0.000 0.969 54 V HN 0.868 nan 8.190 nan 0.000 0.482 55 T N 1.485 116.100 114.554 0.101 0.000 2.858 55 T HA 0.355 4.704 4.350 -0.003 0.000 0.285 55 T C 0.523 175.256 174.700 0.055 0.000 1.052 55 T CA -0.703 61.425 62.100 0.047 0.000 1.009 55 T CB 1.638 70.507 68.868 0.003 0.000 1.241 55 T HN 0.440 nan 8.240 nan 0.000 0.542 56 Q N -0.310 119.467 119.800 -0.039 0.000 2.437 56 Q HA -0.018 4.320 4.340 -0.003 0.000 0.210 56 Q C 1.445 177.379 176.000 -0.111 0.000 0.972 56 Q CA 0.864 56.590 55.803 -0.128 0.000 0.903 56 Q CB 0.039 28.592 28.738 -0.308 0.000 0.967 56 Q HN 0.464 nan 8.270 nan 0.000 0.486 57 Q N -0.596 119.157 119.800 -0.079 0.000 2.282 57 Q HA 0.106 4.445 4.340 -0.003 0.000 0.206 57 Q C 0.083 176.070 176.000 -0.021 0.000 0.878 57 Q CA 0.298 56.037 55.803 -0.108 0.000 0.944 57 Q CB 0.678 29.326 28.738 -0.152 0.000 1.100 57 Q HN 0.146 nan 8.270 nan 0.000 0.509 58 T N 1.955 116.539 114.554 0.051 0.000 2.888 58 T HA 0.224 4.573 4.350 -0.003 0.000 0.301 58 T C 0.400 175.140 174.700 0.067 0.000 1.001 58 T CA 0.043 62.165 62.100 0.036 0.000 1.147 58 T CB 0.462 69.343 68.868 0.022 0.000 0.931 58 T HN 0.089 nan 8.240 nan 0.000 0.541 59 L N 4.095 125.322 121.223 0.006 0.000 2.276 59 L HA 0.489 4.828 4.340 -0.003 0.000 0.286 59 L C -0.494 176.369 176.870 -0.013 0.000 1.061 59 L CA -0.476 54.395 54.840 0.051 0.000 0.807 59 L CB 0.396 42.445 42.059 -0.017 0.000 1.177 59 L HN 0.549 nan 8.230 nan 0.000 0.429 60 F N 0.792 120.808 119.950 0.110 0.000 2.522 60 F HA 0.341 4.866 4.527 -0.003 0.000 0.324 60 F C 0.442 176.067 175.800 -0.292 0.000 1.077 60 F CA -0.830 57.199 58.000 0.049 0.000 0.944 60 F CB 1.520 40.672 39.000 0.253 0.000 1.175 60 F HN 0.391 nan 8.300 nan 0.000 0.468 61 E N 2.969 122.714 120.200 -0.759 0.000 2.257 61 E HA 0.134 4.482 4.350 -0.003 0.000 0.278 61 E C 0.537 177.090 176.600 -0.078 0.000 1.049 61 E CA -0.027 56.087 56.400 -0.478 0.000 0.876 61 E CB 0.773 30.068 29.700 -0.675 0.000 1.035 61 E HN 0.621 nan 8.360 nan 0.000 0.419 62 L N 2.951 124.196 121.223 0.037 0.000 2.313 62 L HA 0.023 4.361 4.340 -0.003 0.000 0.214 62 L C 1.509 178.484 176.870 0.176 0.000 1.119 62 L CA 0.563 55.486 54.840 0.138 0.000 0.809 62 L CB -0.886 41.259 42.059 0.143 0.000 0.933 62 L HN 0.913 nan 8.230 nan 0.000 0.449 63 G N 0.460 109.366 108.800 0.177 0.000 2.611 63 G HA2 -0.400 3.559 3.960 -0.003 0.000 0.301 63 G HA3 -0.400 3.559 3.960 -0.003 0.000 0.301 63 G C 0.874 175.925 174.900 0.251 0.000 1.233 63 G CA 0.462 45.700 45.100 0.231 0.000 0.993 63 G HN 0.226 nan 8.290 nan 0.000 0.553 64 S N 0.013 115.858 115.700 0.242 0.000 2.507 64 S HA 0.055 4.524 4.470 -0.003 0.000 0.235 64 S C 2.373 177.096 174.600 0.206 0.000 0.988 64 S CA 1.266 59.623 58.200 0.261 0.000 0.944 64 S CB -0.065 63.325 63.200 0.315 0.000 0.762 64 S HN 0.723 nan 8.310 nan 0.000 0.526 65 V N 1.788 121.808 119.914 0.177 0.000 2.720 65 V HA -0.155 3.963 4.120 -0.003 0.000 0.256 65 V C 2.161 178.347 176.094 0.154 0.000 1.082 65 V CA 1.485 63.862 62.300 0.128 0.000 1.101 65 V CB -0.917 31.003 31.823 0.162 0.000 0.693 65 V HN 0.456 nan 8.190 nan 0.000 0.479 66 S N -0.115 115.717 115.700 0.219 0.000 2.402 66 S HA -0.262 4.206 4.470 -0.003 0.000 0.233 66 S C 1.909 176.657 174.600 0.246 0.000 1.030 66 S CA 1.457 59.823 58.200 0.276 0.000 1.003 66 S CB -0.305 63.003 63.200 0.179 0.000 0.813 66 S HN 0.654 nan 8.310 nan 0.000 0.477 67 K N 0.871 121.368 120.400 0.161 0.000 2.280 67 K HA -0.095 4.224 4.320 -0.003 0.000 0.202 67 K C 2.459 179.075 176.600 0.028 0.000 1.047 67 K CA 1.551 57.915 56.287 0.128 0.000 0.942 67 K CB -0.465 32.132 32.500 0.162 0.000 0.739 67 K HN 0.637 nan 8.250 nan 0.000 0.457 68 T N -1.102 113.361 114.554 -0.152 0.000 2.821 68 T HA -0.108 4.240 4.350 -0.003 0.000 0.267 68 T C 1.749 176.419 174.700 -0.051 0.000 1.046 68 T CA 0.824 62.658 62.100 -0.444 0.000 1.139 68 T CB -0.386 67.813 68.868 -1.115 0.000 0.871 68 T HN 0.014 nan 8.240 nan 0.000 0.454 69 F N 2.277 122.257 119.950 0.049 0.000 2.146 69 F HA 0.023 4.548 4.527 -0.004 0.000 0.298 69 F C 3.030 178.879 175.800 0.081 0.000 1.096 69 F CA 1.417 59.405 58.000 -0.020 0.000 1.275 69 F CB -1.263 37.616 39.000 -0.201 0.000 1.008 69 F HN 0.138 nan 8.300 nan 0.000 0.480 70 T N -0.475 114.271 114.554 0.320 0.000 2.720 70 T HA -0.162 4.187 4.350 -0.003 0.000 0.268 70 T C 2.377 177.271 174.700 0.324 0.000 1.037 70 T CA 1.468 63.776 62.100 0.348 0.000 1.144 70 T CB -1.108 67.960 68.868 0.332 0.000 0.864 70 T HN 0.447 nan 8.240 nan 0.000 0.444 71 G N 0.934 109.881 108.800 0.245 0.000 2.440 71 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.218 71 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.218 71 G C 1.702 176.756 174.900 0.257 0.000 1.154 71 G CA 0.896 46.129 45.100 0.222 0.000 0.767 71 G HN 0.443 nan 8.290 nan 0.000 0.552 72 V N 0.538 120.616 119.914 0.273 0.000 2.358 72 V HA -0.084 4.035 4.120 -0.003 0.000 0.246 72 V C 2.663 178.879 176.094 0.204 0.000 1.047 72 V CA 1.480 63.953 62.300 0.287 0.000 1.035 72 V CB -0.350 31.747 31.823 0.457 0.000 0.658 72 V HN 0.340 nan 8.190 nan 0.000 0.452 73 L N 1.374 122.692 121.223 0.158 0.000 2.042 73 L HA -0.064 4.274 4.340 -0.003 0.000 0.210 73 L C 2.342 179.230 176.870 0.031 0.000 1.076 73 L CA 2.475 57.330 54.840 0.025 0.000 0.749 73 L CB -1.265 40.725 42.059 -0.115 0.000 0.893 73 L HN 0.280 nan 8.230 nan 0.000 0.432 74 G N -1.206 107.671 108.800 0.128 0.000 2.418 74 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.217 74 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.217 74 G C 1.531 176.537 174.900 0.176 0.000 1.158 74 G CA 0.598 45.791 45.100 0.156 0.000 0.771 74 G HN 0.598 nan 8.290 nan 0.000 0.545 75 G N 0.611 109.527 108.800 0.194 0.000 2.440 75 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.218 75 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.218 75 G C 1.450 176.407 174.900 0.096 0.000 1.154 75 G CA 1.384 46.575 45.100 0.150 0.000 0.767 75 G HN 0.509 nan 8.290 nan 0.000 0.552 76 D N 0.492 120.937 120.400 0.075 0.000 2.144 76 D HA 0.023 4.662 4.640 -0.003 0.000 0.199 76 D C 2.659 178.964 176.300 0.009 0.000 0.984 76 D CA 1.437 55.459 54.000 0.036 0.000 0.834 76 D CB -0.250 40.562 40.800 0.019 0.000 0.955 76 D HN 0.251 nan 8.370 nan 0.000 0.465 77 A N -0.064 122.751 122.820 -0.009 0.000 1.933 77 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 77 A C 2.280 179.860 177.584 -0.008 0.000 1.175 77 A CA 1.117 53.132 52.037 -0.037 0.000 0.628 77 A CB -0.734 18.207 19.000 -0.097 0.000 0.814 77 A HN 0.377 nan 8.150 nan 0.000 0.444 78 I N -0.084 120.502 120.570 0.026 0.000 2.179 78 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 78 I C 2.933 179.074 176.117 0.039 0.000 1.088 78 I CA 1.172 62.500 61.300 0.046 0.000 1.357 78 I CB -0.362 37.685 38.000 0.078 0.000 1.051 78 I HN 0.316 nan 8.210 nan 0.000 0.409 79 A N 0.707 123.550 122.820 0.038 0.000 1.972 79 A HA -0.181 4.137 4.320 -0.003 0.000 0.219 79 A C 2.335 179.929 177.584 0.018 0.000 1.169 79 A CA 1.457 53.512 52.037 0.029 0.000 0.635 79 A CB -0.580 18.438 19.000 0.030 0.000 0.810 79 A HN 0.352 nan 8.150 nan 0.000 0.446 80 R N -1.464 119.043 120.500 0.010 0.000 2.307 80 R HA 0.142 4.481 4.340 -0.003 0.000 0.199 80 R C 1.307 177.612 176.300 0.008 0.000 1.000 80 R CA 0.532 56.633 56.100 0.002 0.000 1.023 80 R CB -0.192 30.101 30.300 -0.011 0.000 0.908 80 R HN 0.701 nan 8.270 nan 0.000 0.473 81 G N 1.074 109.885 108.800 0.018 0.000 2.143 81 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.248 81 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.248 81 G C 0.492 175.414 174.900 0.035 0.000 0.991 81 G CA 0.569 45.686 45.100 0.029 0.000 0.689 81 G HN 0.450 nan 8.290 nan 0.000 0.522 82 E N -0.674 119.540 120.200 0.023 0.000 2.122 82 E HA 0.252 4.600 4.350 -0.003 0.000 0.190 82 E C 1.533 178.171 176.600 0.062 0.000 0.977 82 E CA 1.122 57.538 56.400 0.027 0.000 0.820 82 E CB 0.197 29.887 29.700 -0.016 0.000 0.770 82 E HN 0.904 nan 8.360 nan 0.000 0.462 83 I N -2.556 118.031 120.570 0.028 0.000 3.074 83 I HA 0.486 4.654 4.170 -0.003 0.000 0.310 83 I C -1.268 174.905 176.117 0.093 0.000 1.153 83 I CA -1.242 60.080 61.300 0.037 0.000 0.993 83 I CB 2.263 40.115 38.000 -0.247 0.000 1.237 83 I HN -0.357 nan 8.210 nan 0.000 0.443 84 K N 2.881 123.379 120.400 0.162 0.000 2.378 84 K HA 0.483 4.802 4.320 -0.003 0.000 0.252 84 K C 0.041 176.724 176.600 0.139 0.000 0.931 84 K CA -0.769 55.598 56.287 0.133 0.000 0.794 84 K CB 2.934 35.513 32.500 0.131 0.000 1.181 84 K HN 0.631 nan 8.250 nan 0.000 0.425 85 L N 1.124 122.409 121.223 0.103 0.000 2.275 85 L HA -0.174 4.165 4.340 -0.003 0.000 0.215 85 L C 2.058 178.962 176.870 0.057 0.000 1.119 85 L CA 1.340 56.224 54.840 0.075 0.000 0.790 85 L CB -0.247 41.808 42.059 -0.005 0.000 0.919 85 L HN 0.716 nan 8.230 nan 0.000 0.443 86 S N -2.564 113.179 115.700 0.070 0.000 2.522 86 S HA -0.020 4.448 4.470 -0.003 0.000 0.227 86 S C 0.610 175.272 174.600 0.104 0.000 0.986 86 S CA -0.197 58.040 58.200 0.062 0.000 0.929 86 S CB -0.374 62.860 63.200 0.058 0.000 0.769 86 S HN 0.225 nan 8.310 nan 0.000 0.529 87 D N 3.980 124.478 120.400 0.164 0.000 2.414 87 D HA 0.315 4.954 4.640 -0.003 0.000 0.242 87 D C -2.590 173.846 176.300 0.227 0.000 1.129 87 D CA -1.566 52.561 54.000 0.211 0.000 0.885 87 D CB 0.678 41.711 40.800 0.388 0.000 1.198 87 D HN 0.167 nan 8.370 nan 0.000 0.437 88 P HA 0.043 nan 4.420 nan 0.000 0.268 88 P C 0.772 178.226 177.300 0.256 0.000 1.205 88 P CA -0.113 63.109 63.100 0.203 0.000 0.771 88 P CB 0.542 32.327 31.700 0.142 0.000 0.858 89 T N 0.733 115.475 114.554 0.313 0.000 2.737 89 T HA -0.190 4.158 4.350 -0.003 0.000 0.269 89 T C 1.659 176.497 174.700 0.229 0.000 1.040 89 T CA 2.446 64.736 62.100 0.315 0.000 1.142 89 T CB -1.044 68.039 68.868 0.359 0.000 0.861 89 T HN 0.639 nan 8.240 nan 0.000 0.456 90 T N 0.178 114.823 114.554 0.151 0.000 3.007 90 T HA 0.008 4.357 4.350 -0.003 0.000 0.270 90 T C 1.756 176.465 174.700 0.014 0.000 1.107 90 T CA 1.028 63.164 62.100 0.060 0.000 1.118 90 T CB -0.218 68.675 68.868 0.043 0.000 0.889 90 T HN 0.398 nan 8.240 nan 0.000 0.506 91 K N 0.252 120.617 120.400 -0.058 0.000 2.097 91 K HA -0.108 4.210 4.320 -0.003 0.000 0.206 91 K C 1.223 177.586 176.600 -0.396 0.000 1.049 91 K CA 1.352 57.457 56.287 -0.303 0.000 0.933 91 K CB -0.191 31.985 32.500 -0.542 0.000 0.717 91 K HN 0.581 nan 8.250 nan 0.000 0.442 92 Y N -2.648 117.690 120.300 0.064 0.000 2.449 92 Y HA 0.102 4.655 4.550 0.005 0.000 0.254 92 Y C 0.261 176.219 175.900 0.096 0.000 1.140 92 Y CA -0.587 57.536 58.100 0.039 0.000 1.272 92 Y CB 0.543 38.997 38.460 -0.010 0.000 1.114 92 Y HN 0.120 nan 8.280 nan 0.000 0.525 93 W N 2.381 123.679 121.300 -0.002 0.000 2.237 93 W HA 0.411 5.065 4.660 -0.009 0.000 0.289 93 W C -2.583 173.881 176.519 -0.091 0.000 0.988 93 W CA -3.694 53.608 57.345 -0.072 0.000 1.671 93 W CB 0.976 30.345 29.460 -0.152 0.000 1.746 93 W HN -0.100 nan 8.180 nan 0.000 0.380 94 P HA -0.194 nan 4.420 nan 0.000 0.221 94 P C 0.984 178.242 177.300 -0.070 0.000 1.145 94 P CA 1.859 64.968 63.100 0.014 0.000 0.795 94 P CB 0.508 32.225 31.700 0.029 0.000 0.775 95 E N -0.890 119.245 120.200 -0.110 0.000 2.347 95 E HA -0.011 4.337 4.350 -0.003 0.000 0.196 95 E C 0.713 177.047 176.600 -0.444 0.000 1.008 95 E CA 0.214 56.481 56.400 -0.222 0.000 0.852 95 E CB -0.548 29.070 29.700 -0.137 0.000 0.783 95 E HN 0.251 nan 8.360 nan 0.000 0.505 96 L N 2.414 123.240 121.223 -0.662 0.000 2.382 96 L HA 0.049 4.387 4.340 -0.003 0.000 0.259 96 L C 0.786 177.461 176.870 -0.324 0.000 1.291 96 L CA 0.151 54.562 54.840 -0.714 0.000 1.176 96 L CB -0.170 41.292 42.059 -0.995 0.000 1.373 96 L HN 0.274 nan 8.230 nan 0.000 0.426 97 T N -2.161 112.274 114.554 -0.199 0.000 3.065 97 T HA 0.178 4.527 4.350 -0.003 0.000 0.252 97 T C 0.988 175.696 174.700 0.012 0.000 1.099 97 T CA 0.080 62.139 62.100 -0.069 0.000 1.063 97 T CB 0.275 69.108 68.868 -0.059 0.000 0.948 97 T HN 0.429 nan 8.240 nan 0.000 0.506 98 A N 2.705 125.556 122.820 0.051 0.000 2.531 98 A HA 0.293 4.611 4.320 -0.003 0.000 0.236 98 A C 1.666 179.359 177.584 0.182 0.000 1.062 98 A CA -0.032 52.085 52.037 0.133 0.000 0.760 98 A CB 0.251 19.374 19.000 0.205 0.000 0.995 98 A HN 0.659 nan 8.150 nan 0.000 0.501 99 K N 1.860 122.313 120.400 0.089 0.000 2.063 99 K HA -0.264 4.054 4.320 -0.003 0.000 0.208 99 K C 1.568 178.197 176.600 0.048 0.000 1.048 99 K CA 1.627 57.949 56.287 0.058 0.000 0.928 99 K CB -0.240 32.265 32.500 0.009 0.000 0.713 99 K HN 0.810 nan 8.250 nan 0.000 0.442 100 Q N 0.594 120.382 119.800 -0.021 0.000 2.368 100 Q HA -0.182 4.156 4.340 -0.003 0.000 0.210 100 Q C 1.077 176.962 176.000 -0.192 0.000 0.982 100 Q CA 1.430 57.122 55.803 -0.184 0.000 0.884 100 Q CB -0.537 27.961 28.738 -0.400 0.000 0.933 100 Q HN 0.620 nan 8.270 nan 0.000 0.460 101 W N 1.760 123.096 121.300 0.060 0.000 2.905 101 W HA 0.127 4.787 4.660 -0.001 0.000 0.251 101 W C 0.140 176.717 176.519 0.097 0.000 1.305 101 W CA -0.471 56.941 57.345 0.112 0.000 1.465 101 W CB 0.088 29.601 29.460 0.088 0.000 1.122 101 W HN -0.003 nan 8.180 nan 0.000 0.659 102 N N 0.880 119.707 118.700 0.211 0.000 2.434 102 N HA 0.198 4.937 4.740 -0.003 0.000 0.268 102 N C 1.099 176.691 175.510 0.138 0.000 1.256 102 N CA 1.577 54.719 53.050 0.153 0.000 0.914 102 N CB 0.508 39.052 38.487 0.094 0.000 1.088 102 N HN 0.250 nan 8.380 nan 0.000 0.478 103 G N 1.710 110.615 108.800 0.175 0.000 2.194 103 G HA2 -0.256 3.703 3.960 -0.003 0.000 0.236 103 G HA3 -0.256 3.703 3.960 -0.003 0.000 0.236 103 G C 0.111 175.181 174.900 0.285 0.000 0.987 103 G CA -0.427 44.788 45.100 0.192 0.000 0.635 103 G HN 0.544 nan 8.290 nan 0.000 0.520 104 I N 3.116 123.871 120.570 0.309 0.000 2.322 104 I HA 0.386 4.555 4.170 -0.003 0.000 0.292 104 I C 1.202 177.602 176.117 0.472 0.000 1.060 104 I CA 0.207 61.767 61.300 0.433 0.000 1.309 104 I CB 1.001 39.194 38.000 0.323 0.000 1.415 104 I HN 0.305 nan 8.210 nan 0.000 0.492 105 T N 2.999 117.841 114.554 0.480 0.000 2.936 105 T HA 0.447 4.795 4.350 -0.003 0.000 0.282 105 T C 1.225 176.049 174.700 0.208 0.000 1.003 105 T CA -0.883 61.355 62.100 0.230 0.000 1.005 105 T CB 1.507 70.384 68.868 0.015 0.000 1.097 105 T HN 0.415 nan 8.240 nan 0.000 0.532 106 L N 0.319 121.660 121.223 0.196 0.000 2.127 106 L HA -0.035 4.304 4.340 -0.003 0.000 0.211 106 L C 2.532 179.430 176.870 0.046 0.000 1.089 106 L CA 0.900 55.876 54.840 0.226 0.000 0.757 106 L CB -0.781 41.443 42.059 0.275 0.000 0.899 106 L HN 0.606 nan 8.230 nan 0.000 0.434 107 L N -0.262 120.917 121.223 -0.074 0.000 2.012 107 L HA -0.263 4.076 4.340 -0.003 0.000 0.210 107 L C 2.406 179.223 176.870 -0.088 0.000 1.073 107 L CA 1.980 56.699 54.840 -0.202 0.000 0.748 107 L CB -0.652 41.282 42.059 -0.208 0.000 0.891 107 L HN 0.237 nan 8.230 nan 0.000 0.431 108 H N -1.057 118.082 119.070 0.114 0.000 2.352 108 H HA -0.165 4.390 4.556 -0.002 0.000 0.299 108 H C 2.237 177.565 175.328 -0.000 0.000 1.097 108 H CA 1.732 57.839 56.048 0.098 0.000 1.311 108 H CB -0.206 29.637 29.762 0.136 0.000 1.377 108 H HN 0.325 nan 8.280 nan 0.000 0.504 109 L N 0.133 121.441 121.223 0.142 0.000 2.046 109 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 109 L C 2.820 179.606 176.870 -0.140 0.000 1.077 109 L CA 0.853 55.740 54.840 0.079 0.000 0.747 109 L CB -0.485 41.694 42.059 0.201 0.000 0.896 109 L HN 0.349 nan 8.230 nan 0.000 0.432 110 A N -0.338 122.240 122.820 -0.402 0.000 2.015 110 A HA -0.146 4.173 4.320 -0.003 0.000 0.219 110 A C 2.048 179.218 177.584 -0.689 0.000 1.163 110 A CA 1.953 53.510 52.037 -0.801 0.000 0.646 110 A CB -0.638 17.494 19.000 -1.447 0.000 0.806 110 A HN 0.522 nan 8.150 nan 0.000 0.448 111 T N -6.411 107.843 114.554 -0.500 0.000 3.132 111 T HA 0.329 4.678 4.350 -0.003 0.000 0.274 111 T C 0.196 174.638 174.700 -0.429 0.000 1.011 111 T CA 0.157 61.982 62.100 -0.458 0.000 0.899 111 T CB -0.569 68.337 68.868 0.062 0.000 1.089 111 T HN 0.666 nan 8.240 nan 0.000 0.543 112 Y N 0.954 121.236 120.300 -0.030 0.000 4.177 112 Y HA -0.258 4.291 4.550 -0.001 0.000 0.227 112 Y C 1.192 177.053 175.900 -0.065 0.000 1.154 112 Y CA 0.563 58.645 58.100 -0.031 0.000 1.887 112 Y CB -3.165 35.294 38.460 -0.003 0.000 1.594 112 Y HN 0.613 nan 8.280 nan 0.000 0.668 113 T N -4.470 110.062 114.554 -0.037 0.000 3.215 113 T HA 0.691 5.040 4.350 -0.003 0.000 0.271 113 T C 1.442 176.090 174.700 -0.087 0.000 1.012 113 T CA 0.158 62.150 62.100 -0.179 0.000 0.899 113 T CB 0.567 69.057 68.868 -0.629 0.000 1.089 113 T HN 0.499 nan 8.240 nan 0.000 0.552 114 A N 1.321 124.165 122.820 0.039 0.000 2.119 114 A HA 0.560 4.879 4.320 -0.003 0.000 0.217 114 A C 1.921 179.579 177.584 0.123 0.000 1.153 114 A CA 0.703 52.765 52.037 0.042 0.000 0.692 114 A CB -0.808 18.212 19.000 0.034 0.000 0.799 114 A HN 1.475 nan 8.150 nan 0.000 0.458 115 G N -3.167 105.780 108.800 0.246 0.000 2.157 115 G HA2 0.407 4.365 3.960 -0.003 0.000 0.114 115 G HA3 0.407 4.365 3.960 -0.003 0.000 0.114 115 G C 0.956 176.108 174.900 0.420 0.000 1.041 115 G CA 0.304 45.634 45.100 0.384 0.000 0.714 115 G HN 2.008 nan 8.290 nan 0.000 0.492 116 G N -0.681 108.403 108.800 0.473 0.000 2.288 116 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.205 116 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.205 116 G C 0.335 175.434 174.900 0.332 0.000 1.071 116 G CA -0.039 45.245 45.100 0.307 0.000 0.788 116 G HN 1.198 nan 8.290 nan 0.000 0.491 117 L N 1.394 122.666 121.223 0.081 0.000 2.485 117 L HA 0.296 4.635 4.340 -0.003 0.000 0.275 117 L C -0.771 176.089 176.870 -0.017 0.000 1.207 117 L CA -1.339 53.309 54.840 -0.320 0.000 0.855 117 L CB 0.467 42.276 42.059 -0.417 0.000 1.114 117 L HN 0.150 nan 8.230 nan 0.000 0.485 118 P HA 0.012 nan 4.420 nan 0.000 0.276 118 P C 0.467 177.828 177.300 0.102 0.000 1.252 118 P CA -0.592 62.578 63.100 0.117 0.000 0.802 118 P CB 1.033 32.845 31.700 0.186 0.000 1.035 119 L N -0.130 121.149 121.223 0.093 0.000 2.042 119 L HA -0.124 4.215 4.340 -0.003 0.000 0.210 119 L C 0.944 177.850 176.870 0.059 0.000 1.076 119 L CA 2.050 56.934 54.840 0.073 0.000 0.749 119 L CB -0.542 41.566 42.059 0.082 0.000 0.893 119 L HN 0.344 nan 8.230 nan 0.000 0.432 120 Q N -0.817 119.013 119.800 0.050 0.000 2.399 120 Q HA 0.419 4.757 4.340 -0.003 0.000 0.276 120 Q C -0.924 175.044 176.000 -0.054 0.000 1.098 120 Q CA -0.922 54.891 55.803 0.017 0.000 0.827 120 Q CB 2.144 30.875 28.738 -0.012 0.000 1.386 120 Q HN -0.111 nan 8.270 nan 0.000 0.443 121 V N 2.862 122.700 119.914 -0.126 0.000 2.530 121 V HA 0.194 4.313 4.120 -0.003 0.000 0.282 121 V C -2.084 173.786 176.094 -0.372 0.000 1.048 121 V CA -1.419 60.607 62.300 -0.456 0.000 0.997 121 V CB 0.749 32.387 31.823 -0.309 0.000 0.987 121 V HN 0.577 nan 8.190 nan 0.000 0.477 122 P HA 0.071 nan 4.420 nan 0.000 0.267 122 P C 0.382 177.582 177.300 -0.166 0.000 1.200 122 P CA -0.058 62.892 63.100 -0.250 0.000 0.772 122 P CB 0.531 32.092 31.700 -0.232 0.000 0.855 123 D N 1.555 121.905 120.400 -0.084 0.000 2.309 123 D HA -0.129 4.510 4.640 -0.003 0.000 0.212 123 D C 1.060 177.335 176.300 -0.040 0.000 0.968 123 D CA 1.204 55.176 54.000 -0.045 0.000 0.882 123 D CB 0.025 40.815 40.800 -0.017 0.000 0.918 123 D HN 0.452 nan 8.370 nan 0.000 0.503 124 E N -0.342 119.828 120.200 -0.051 0.000 2.358 124 E HA 0.009 4.358 4.350 -0.003 0.000 0.195 124 E C 0.437 177.017 176.600 -0.033 0.000 1.010 124 E CA 0.008 56.390 56.400 -0.030 0.000 0.856 124 E CB 0.264 29.952 29.700 -0.020 0.000 0.795 124 E HN 0.010 nan 8.360 nan 0.000 0.504 125 V N 2.439 122.311 119.914 -0.069 0.000 2.439 125 V HA 0.029 4.148 4.120 -0.003 0.000 0.271 125 V C 0.952 177.031 176.094 -0.025 0.000 1.040 125 V CA 0.332 62.599 62.300 -0.054 0.000 1.002 125 V CB 0.923 32.668 31.823 -0.130 0.000 1.000 125 V HN 0.145 nan 8.190 nan 0.000 0.477 126 K N 2.214 122.615 120.400 0.002 0.000 2.443 126 K HA 0.194 4.513 4.320 -0.003 0.000 0.200 126 K C 0.889 177.499 176.600 0.016 0.000 1.278 126 K CA 0.368 56.659 56.287 0.006 0.000 0.925 126 K CB 0.685 33.190 32.500 0.008 0.000 1.225 126 K HN 0.682 nan 8.250 nan 0.000 0.514 127 S N 0.457 116.175 115.700 0.031 0.000 2.747 127 S HA 0.234 4.703 4.470 -0.003 0.000 0.300 127 S C 1.290 175.928 174.600 0.064 0.000 1.121 127 S CA -0.088 58.136 58.200 0.040 0.000 0.995 127 S CB 1.704 64.930 63.200 0.043 0.000 1.113 127 S HN 0.139 nan 8.310 nan 0.000 0.547 128 S N 0.688 116.426 115.700 0.064 0.000 2.402 128 S HA -0.085 4.383 4.470 -0.003 0.000 0.229 128 S C 1.769 176.471 174.600 0.170 0.000 1.021 128 S CA 1.147 59.406 58.200 0.098 0.000 0.974 128 S CB -1.080 62.156 63.200 0.060 0.000 0.800 128 S HN 0.605 nan 8.310 nan 0.000 0.484 129 S N 2.168 117.946 115.700 0.129 0.000 2.368 129 S HA -0.087 4.381 4.470 -0.003 0.000 0.224 129 S C 1.552 176.238 174.600 0.144 0.000 1.029 129 S CA 1.341 59.620 58.200 0.131 0.000 0.988 129 S CB -0.610 62.642 63.200 0.087 0.000 0.838 129 S HN 0.546 nan 8.310 nan 0.000 0.462 130 D N 1.171 121.646 120.400 0.125 0.000 2.123 130 D HA -0.076 4.563 4.640 -0.003 0.000 0.196 130 D C 1.850 178.269 176.300 0.198 0.000 0.992 130 D CA 0.656 54.731 54.000 0.125 0.000 0.833 130 D CB -0.396 40.450 40.800 0.078 0.000 0.954 130 D HN 0.186 nan 8.370 nan 0.000 0.455 131 L N 0.393 121.763 121.223 0.245 0.000 2.056 131 L HA -0.075 4.264 4.340 -0.003 0.000 0.207 131 L C 2.138 179.371 176.870 0.606 0.000 1.078 131 L CA 1.069 56.153 54.840 0.407 0.000 0.749 131 L CB -0.666 41.612 42.059 0.367 0.000 0.901 131 L HN 0.015 nan 8.230 nan 0.000 0.433 132 L N -0.443 121.086 121.223 0.511 0.000 2.012 132 L HA -0.216 4.122 4.340 -0.003 0.000 0.210 132 L C 2.673 179.628 176.870 0.142 0.000 1.073 132 L CA 1.753 56.772 54.840 0.298 0.000 0.748 132 L CB -0.610 41.566 42.059 0.196 0.000 0.891 132 L HN 0.211 nan 8.230 nan 0.000 0.431 133 R N -1.545 119.055 120.500 0.168 0.000 2.083 133 R HA -0.222 4.116 4.340 -0.003 0.000 0.237 133 R C 2.264 178.668 176.300 0.172 0.000 1.137 133 R CA 1.852 58.032 56.100 0.132 0.000 0.951 133 R CB -0.772 29.602 30.300 0.123 0.000 0.851 133 R HN 0.425 nan 8.270 nan 0.000 0.434 134 F N 0.602 120.591 119.950 0.066 0.000 2.065 134 F HA -0.287 4.238 4.527 -0.003 0.000 0.298 134 F C 1.719 177.536 175.800 0.029 0.000 1.112 134 F CA 1.542 59.536 58.000 -0.010 0.000 1.212 134 F CB -0.593 38.324 39.000 -0.138 0.000 0.975 134 F HN -0.036 nan 8.300 nan 0.000 0.476 135 Y N 0.370 120.636 120.300 -0.056 0.000 2.263 135 Y HA -0.141 4.409 4.550 0.001 0.000 0.292 135 Y C 2.641 178.669 175.900 0.214 0.000 1.130 135 Y CA 1.426 59.508 58.100 -0.030 0.000 1.179 135 Y CB -0.839 37.598 38.460 -0.039 0.000 0.998 135 Y HN 0.134 nan 8.280 nan 0.000 0.532 136 Q N 0.181 120.076 119.800 0.157 0.000 2.124 136 Q HA -0.185 4.154 4.340 -0.003 0.000 0.202 136 Q C 1.372 177.483 176.000 0.186 0.000 0.977 136 Q CA 1.586 57.474 55.803 0.141 0.000 0.850 136 Q CB -0.532 28.205 28.738 -0.002 0.000 0.901 136 Q HN 0.671 nan 8.270 nan 0.000 0.429 137 N N -0.776 117.999 118.700 0.125 0.000 2.422 137 N HA -0.055 4.684 4.740 -0.003 0.000 0.181 137 N C 0.045 175.593 175.510 0.063 0.000 1.080 137 N CA -0.381 52.715 53.050 0.076 0.000 0.893 137 N CB 0.096 38.625 38.487 0.069 0.000 0.973 137 N HN 0.177 nan 8.380 nan 0.000 0.456 138 W N 3.008 124.236 121.300 -0.119 0.000 2.264 138 W HA 0.044 4.702 4.660 -0.004 0.000 0.331 138 W C -0.605 175.825 176.519 -0.149 0.000 1.364 138 W CA -0.101 57.135 57.345 -0.182 0.000 1.253 138 W CB 0.558 29.848 29.460 -0.283 0.000 1.215 138 W HN -0.055 nan 8.180 nan 0.000 0.561 139 Q N 8.575 127.836 119.800 -0.898 0.000 2.348 139 Q HA 0.292 4.631 4.340 -0.003 0.000 0.265 139 Q C -2.059 173.116 176.000 -1.374 0.000 0.998 139 Q CA -2.075 53.136 55.803 -0.987 0.000 0.831 139 Q CB 1.162 29.603 28.738 -0.494 0.000 1.251 139 Q HN 0.392 nan 8.270 nan 0.000 0.456 140 P HA 0.062 nan 4.420 nan 0.000 0.268 140 P C -0.079 176.818 177.300 -0.671 0.000 1.205 140 P CA 0.088 62.528 63.100 -1.100 0.000 0.771 140 P CB 1.010 32.183 31.700 -0.878 0.000 0.858 141 A N 3.252 125.652 122.820 -0.700 0.000 1.935 141 A HA 0.072 4.391 4.320 -0.003 0.000 0.214 141 A C 0.468 177.560 177.584 -0.821 0.000 1.178 141 A CA 0.718 52.179 52.037 -0.960 0.000 0.640 141 A CB -0.238 17.748 19.000 -1.691 0.000 0.825 141 A HN 0.595 nan 8.150 nan 0.000 0.447 142 W N -2.258 118.989 121.300 -0.089 0.000 2.962 142 W HA 0.682 5.340 4.660 -0.004 0.000 0.341 142 W C 0.094 176.550 176.519 -0.105 0.000 1.155 142 W CA -1.414 55.882 57.345 -0.082 0.000 1.165 142 W CB 0.889 30.314 29.460 -0.058 0.000 1.435 142 W HN 0.202 nan 8.180 nan 0.000 0.546 143 A N 3.463 126.366 122.820 0.137 0.000 2.483 143 A HA 0.377 4.695 4.320 -0.003 0.000 0.238 143 A C -1.984 175.601 177.584 0.002 0.000 1.070 143 A CA -0.670 51.387 52.037 0.034 0.000 0.770 143 A CB -0.876 18.144 19.000 0.033 0.000 1.008 143 A HN 0.182 nan 8.150 nan 0.000 0.497 144 P HA 0.229 nan 4.420 nan 0.000 0.269 144 P C 0.761 177.874 177.300 -0.312 0.000 1.209 144 P CA 1.451 64.360 63.100 -0.318 0.000 0.776 144 P CB 0.468 31.881 31.700 -0.477 0.000 0.876 145 G N 1.679 110.225 108.800 -0.422 0.000 2.198 145 G HA2 -0.263 3.696 3.960 -0.003 0.000 0.260 145 G HA3 -0.263 3.696 3.960 -0.003 0.000 0.260 145 G C 0.606 175.431 174.900 -0.125 0.000 1.025 145 G CA 0.739 45.744 45.100 -0.158 0.000 0.769 145 G HN 0.748 nan 8.290 nan 0.000 0.507 146 T N -4.708 109.736 114.554 -0.183 0.000 2.987 146 T HA 0.439 4.788 4.350 -0.003 0.000 0.248 146 T C 0.669 175.209 174.700 -0.268 0.000 0.997 146 T CA 0.827 62.845 62.100 -0.137 0.000 1.013 146 T CB 0.598 69.426 68.868 -0.066 0.000 1.077 146 T HN 0.451 nan 8.240 nan 0.000 0.483 147 Q N 0.526 120.113 119.800 -0.354 0.000 2.359 147 Q HA 0.489 4.828 4.340 -0.003 0.000 0.274 147 Q C -1.431 174.360 176.000 -0.348 0.000 1.074 147 Q CA -0.788 54.726 55.803 -0.482 0.000 0.810 147 Q CB 3.260 31.383 28.738 -1.024 0.000 1.342 147 Q HN 0.222 nan 8.270 nan 0.000 0.427 148 R N 2.126 122.461 120.500 -0.275 0.000 2.265 148 R HA 0.515 4.854 4.340 -0.003 0.000 0.319 148 R C -1.504 174.784 176.300 -0.019 0.000 1.006 148 R CA -0.500 55.536 56.100 -0.106 0.000 0.880 148 R CB 0.591 30.865 30.300 -0.044 0.000 1.077 148 R HN 0.471 nan 8.270 nan 0.000 0.454 149 L N 5.777 127.071 121.223 0.118 0.000 2.457 149 L HA 0.258 4.597 4.340 -0.003 0.000 0.266 149 L C -1.427 175.522 176.870 0.132 0.000 0.979 149 L CA -0.655 54.283 54.840 0.164 0.000 0.857 149 L CB 1.120 43.372 42.059 0.323 0.000 1.213 149 L HN 0.623 nan 8.230 nan 0.000 0.418 150 Y N 4.522 124.729 120.300 -0.156 0.000 2.895 150 Y HA 0.334 4.883 4.550 -0.001 0.000 0.334 150 Y C 0.201 175.972 175.900 -0.215 0.000 1.261 150 Y CA 1.110 58.925 58.100 -0.476 0.000 1.560 150 Y CB 0.550 38.769 38.460 -0.402 0.000 1.253 150 Y HN 0.825 nan 8.280 nan 0.000 0.582 151 A N 5.600 128.076 122.820 -0.574 0.000 2.485 151 A HA 0.263 4.582 4.320 -0.003 0.000 0.285 151 A C -0.122 177.372 177.584 -0.149 0.000 1.045 151 A CA -0.894 51.036 52.037 -0.177 0.000 0.792 151 A CB 0.660 19.681 19.000 0.035 0.000 1.307 151 A HN 0.809 nan 8.150 nan 0.000 0.406 152 N N 1.247 119.892 118.700 -0.092 0.000 2.223 152 N HA -0.153 4.586 4.740 -0.003 0.000 0.185 152 N C 2.042 177.621 175.510 0.115 0.000 1.016 152 N CA 1.888 54.961 53.050 0.038 0.000 0.863 152 N CB -0.088 38.483 38.487 0.141 0.000 0.983 152 N HN 0.849 nan 8.380 nan 0.000 0.429 153 S N -0.855 114.932 115.700 0.144 0.000 2.447 153 S HA 0.004 4.472 4.470 -0.003 0.000 0.233 153 S C 2.066 176.847 174.600 0.301 0.000 1.006 153 S CA 1.026 59.387 58.200 0.269 0.000 0.957 153 S CB -0.112 63.275 63.200 0.312 0.000 0.773 153 S HN 0.197 nan 8.310 nan 0.000 0.507 154 S N 1.307 117.119 115.700 0.186 0.000 2.315 154 S HA 0.202 4.671 4.470 -0.003 0.000 0.211 154 S C 1.683 176.365 174.600 0.137 0.000 1.029 154 S CA 0.677 58.973 58.200 0.160 0.000 0.956 154 S CB -0.579 62.718 63.200 0.162 0.000 0.918 154 S HN 0.580 nan 8.310 nan 0.000 0.470 155 I N 1.211 121.852 120.570 0.119 0.000 2.493 155 I HA 0.000 4.169 4.170 -0.003 0.000 0.254 155 I C 2.118 178.303 176.117 0.112 0.000 1.160 155 I CA 1.165 62.526 61.300 0.100 0.000 1.445 155 I CB -0.610 37.428 38.000 0.063 0.000 1.086 155 I HN 0.464 nan 8.210 nan 0.000 0.433 156 G N 1.032 109.871 108.800 0.064 0.000 2.446 156 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.217 156 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.217 156 G C 1.542 176.397 174.900 -0.075 0.000 1.168 156 G CA 1.031 46.109 45.100 -0.036 0.000 0.771 156 G HN 0.394 nan 8.290 nan 0.000 0.551 157 L N -0.299 120.930 121.223 0.010 0.000 2.093 157 L HA 0.139 4.477 4.340 -0.003 0.000 0.208 157 L C 2.442 179.256 176.870 -0.094 0.000 1.085 157 L CA 1.503 56.277 54.840 -0.110 0.000 0.755 157 L CB -0.722 41.212 42.059 -0.208 0.000 0.904 157 L HN 0.235 nan 8.230 nan 0.000 0.435 158 F N 0.399 120.283 119.950 -0.111 0.000 2.091 158 F HA -0.139 4.386 4.527 -0.002 0.000 0.299 158 F C 2.167 177.897 175.800 -0.117 0.000 1.103 158 F CA 1.906 59.844 58.000 -0.103 0.000 1.228 158 F CB -1.034 37.918 39.000 -0.081 0.000 0.984 158 F HN 0.120 nan 8.300 nan 0.000 0.477 159 G N -0.397 108.265 108.800 -0.231 0.000 2.421 159 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.216 159 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.216 159 G C 1.823 176.550 174.900 -0.288 0.000 1.171 159 G CA 0.942 45.870 45.100 -0.287 0.000 0.775 159 G HN 0.664 nan 8.290 nan 0.000 0.543 160 A N 0.450 123.058 122.820 -0.353 0.000 1.902 160 A HA 0.120 4.438 4.320 -0.003 0.000 0.217 160 A C 2.432 179.834 177.584 -0.302 0.000 1.181 160 A CA 1.269 53.122 52.037 -0.306 0.000 0.623 160 A CB -0.357 18.432 19.000 -0.352 0.000 0.818 160 A HN 0.356 nan 8.150 nan 0.000 0.443 161 L N -1.046 119.964 121.223 -0.356 0.000 2.179 161 L HA -0.082 4.257 4.340 -0.003 0.000 0.208 161 L C 3.030 179.634 176.870 -0.442 0.000 1.096 161 L CA 0.782 55.412 54.840 -0.349 0.000 0.779 161 L CB -0.551 41.345 42.059 -0.272 0.000 0.922 161 L HN 0.421 nan 8.230 nan 0.000 0.443 162 A N 0.345 122.825 122.820 -0.568 0.000 1.978 162 A HA -0.157 4.162 4.320 -0.003 0.000 0.220 162 A C 2.174 179.544 177.584 -0.357 0.000 1.170 162 A CA 1.961 53.640 52.037 -0.597 0.000 0.636 162 A CB -0.716 17.786 19.000 -0.830 0.000 0.810 162 A HN 0.351 nan 8.150 nan 0.000 0.448 163 V N -3.512 116.253 119.914 -0.248 0.000 3.506 163 V HA 0.053 4.171 4.120 -0.003 0.000 0.263 163 V C 1.768 177.780 176.094 -0.136 0.000 1.203 163 V CA 1.242 63.443 62.300 -0.166 0.000 1.133 163 V CB -0.518 31.241 31.823 -0.108 0.000 0.802 163 V HN 0.395 nan 8.190 nan 0.000 0.459 164 K N 1.245 121.556 120.400 -0.148 0.000 2.044 164 K HA -0.118 4.200 4.320 -0.003 0.000 0.210 164 K C 0.090 176.664 176.600 -0.043 0.000 1.049 164 K CA 2.341 58.572 56.287 -0.093 0.000 0.927 164 K CB -1.429 31.025 32.500 -0.077 0.000 0.713 164 K HN 0.482 nan 8.250 nan 0.000 0.443 165 P HA -0.137 nan 4.420 nan 0.000 0.220 165 P C 1.311 178.598 177.300 -0.021 0.000 1.148 165 P CA 1.373 64.480 63.100 0.011 0.000 0.803 165 P CB -0.009 31.717 31.700 0.044 0.000 0.782 166 S N -1.385 114.284 115.700 -0.052 0.000 2.447 166 S HA 0.047 4.515 4.470 -0.003 0.000 0.233 166 S C 1.930 176.498 174.600 -0.053 0.000 1.006 166 S CA 1.061 59.226 58.200 -0.059 0.000 0.957 166 S CB -1.502 61.647 63.200 -0.086 0.000 0.773 166 S HN 0.293 nan 8.310 nan 0.000 0.507 167 G N 0.671 109.440 108.800 -0.052 0.000 2.184 167 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.264 167 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.264 167 G C 0.004 174.869 174.900 -0.058 0.000 0.975 167 G CA 0.527 45.599 45.100 -0.048 0.000 0.642 167 G HN 0.586 nan 8.290 nan 0.000 0.536 168 L N 1.657 122.836 121.223 -0.073 0.000 2.399 168 L HA 0.581 4.919 4.340 -0.003 0.000 0.266 168 L C 1.476 178.296 176.870 -0.083 0.000 1.114 168 L CA -0.207 54.583 54.840 -0.084 0.000 0.804 168 L CB 1.364 43.357 42.059 -0.110 0.000 1.146 168 L HN 0.394 nan 8.230 nan 0.000 0.451 169 S N 0.726 116.381 115.700 -0.074 0.000 2.593 169 S HA 0.048 4.517 4.470 -0.003 0.000 0.269 169 S C 0.889 175.457 174.600 -0.053 0.000 1.334 169 S CA -0.354 57.817 58.200 -0.049 0.000 1.015 169 S CB 0.481 63.658 63.200 -0.039 0.000 0.912 169 S HN 0.545 nan 8.310 nan 0.000 0.541 170 F N 1.256 121.114 119.950 -0.154 0.000 2.095 170 F HA -0.104 4.420 4.527 -0.005 0.000 0.298 170 F C 2.481 178.171 175.800 -0.184 0.000 1.104 170 F CA 2.321 60.215 58.000 -0.176 0.000 1.232 170 F CB -0.485 38.410 39.000 -0.176 0.000 0.987 170 F HN 0.962 nan 8.300 nan 0.000 0.475 171 E N -0.193 119.971 120.200 -0.060 0.000 2.038 171 E HA -0.308 4.041 4.350 -0.003 0.000 0.195 171 E C 2.230 178.684 176.600 -0.243 0.000 1.000 171 E CA 1.867 58.178 56.400 -0.147 0.000 0.803 171 E CB -0.290 29.391 29.700 -0.030 0.000 0.750 171 E HN 0.593 nan 8.360 nan 0.000 0.448 172 Q N -0.163 119.534 119.800 -0.172 0.000 2.077 172 Q HA -0.228 4.110 4.340 -0.003 0.000 0.206 172 Q C 2.221 178.079 176.000 -0.237 0.000 0.989 172 Q CA 1.610 57.315 55.803 -0.164 0.000 0.853 172 Q CB -0.245 28.425 28.738 -0.114 0.000 0.907 172 Q HN 0.380 nan 8.270 nan 0.000 0.418 173 A N 0.565 123.206 122.820 -0.299 0.000 1.898 173 A HA -0.207 4.112 4.320 -0.003 0.000 0.216 173 A C 2.038 179.343 177.584 -0.465 0.000 1.181 173 A CA 1.569 53.402 52.037 -0.340 0.000 0.620 173 A CB -0.472 18.321 19.000 -0.344 0.000 0.819 173 A HN 0.342 nan 8.150 nan 0.000 0.442 174 M N -0.734 118.452 119.600 -0.691 0.000 2.117 174 M HA -0.163 4.315 4.480 -0.003 0.000 0.262 174 M C 2.149 177.885 176.300 -0.940 0.000 1.065 174 M CA 2.302 57.051 55.300 -0.918 0.000 1.114 174 M CB -0.503 31.393 32.600 -1.173 0.000 1.361 174 M HN 0.456 nan 8.290 nan 0.000 0.408 175 Q N -0.593 118.822 119.800 -0.641 0.000 2.020 175 Q HA -0.136 4.203 4.340 -0.003 0.000 0.202 175 Q C 1.985 177.854 176.000 -0.218 0.000 0.982 175 Q CA 2.962 58.559 55.803 -0.344 0.000 0.838 175 Q CB -0.653 28.005 28.738 -0.134 0.000 0.899 175 Q HN 0.714 nan 8.270 nan 0.000 0.423 176 T N -2.489 111.943 114.554 -0.204 0.000 2.942 176 T HA 0.019 4.367 4.350 -0.003 0.000 0.265 176 T C 1.614 176.238 174.700 -0.126 0.000 1.062 176 T CA 0.931 62.951 62.100 -0.133 0.000 1.139 176 T CB -0.075 68.725 68.868 -0.114 0.000 0.883 176 T HN 0.262 nan 8.240 nan 0.000 0.468 177 R N -0.128 120.267 120.500 -0.175 0.000 2.282 177 R HA 0.410 4.748 4.340 -0.003 0.000 0.195 177 R C 1.495 177.739 176.300 -0.093 0.000 0.909 177 R CA 0.168 56.191 56.100 -0.127 0.000 1.039 177 R CB 0.492 30.707 30.300 -0.142 0.000 1.015 177 R HN 0.293 nan 8.270 nan 0.000 0.513 178 V N -0.938 118.887 119.914 -0.148 0.000 3.161 178 V HA 0.039 4.157 4.120 -0.003 0.000 0.221 178 V C 1.349 177.507 176.094 0.107 0.000 1.296 178 V CA 0.455 62.740 62.300 -0.026 0.000 1.306 178 V CB -0.266 31.508 31.823 -0.082 0.000 1.171 178 V HN -0.029 nan 8.190 nan 0.000 0.513 179 F N 1.533 121.406 119.950 -0.128 0.000 2.051 179 F HA -0.128 4.400 4.527 0.000 0.000 0.296 179 F C 2.625 178.339 175.800 -0.143 0.000 1.122 179 F CA 1.463 59.351 58.000 -0.188 0.000 1.201 179 F CB -1.282 37.523 39.000 -0.325 0.000 0.978 179 F HN 0.182 nan 8.300 nan 0.000 0.472 180 Q N -0.059 119.777 119.800 0.060 0.000 2.002 180 Q HA -0.187 4.152 4.340 -0.003 0.000 0.204 180 Q C -0.216 175.788 176.000 0.006 0.000 0.988 180 Q CA 2.121 57.923 55.803 -0.003 0.000 0.843 180 Q CB -1.643 27.078 28.738 -0.028 0.000 0.908 180 Q HN 0.266 nan 8.270 nan 0.000 0.420 181 P HA -0.155 nan 4.420 nan 0.000 0.218 181 P C 0.716 178.043 177.300 0.045 0.000 1.148 181 P CA 1.243 64.357 63.100 0.024 0.000 0.822 181 P CB 0.023 31.739 31.700 0.026 0.000 0.784 182 L N -1.484 119.790 121.223 0.084 0.000 2.592 182 L HA 0.144 4.482 4.340 -0.003 0.000 0.227 182 L C 0.435 177.345 176.870 0.065 0.000 1.127 182 L CA 0.120 55.025 54.840 0.108 0.000 0.884 182 L CB -0.658 41.534 42.059 0.221 0.000 1.065 182 L HN -0.055 nan 8.230 nan 0.000 0.457 183 K N 0.699 121.111 120.400 0.021 0.000 3.071 183 K HA -0.174 4.144 4.320 -0.003 0.000 0.265 183 K C -0.267 176.295 176.600 -0.063 0.000 1.060 183 K CA 0.376 56.647 56.287 -0.026 0.000 0.767 183 K CB -1.835 30.657 32.500 -0.013 0.000 1.241 183 K HN 0.322 nan 8.250 nan 0.000 0.486 184 L N 1.236 122.402 121.223 -0.094 0.000 2.422 184 L HA 0.131 4.469 4.340 -0.003 0.000 0.256 184 L C 1.030 177.628 176.870 -0.454 0.000 1.202 184 L CA -0.459 54.242 54.840 -0.231 0.000 1.119 184 L CB 0.041 41.941 42.059 -0.265 0.000 1.383 184 L HN 0.174 nan 8.230 nan 0.000 0.411 185 N N -0.010 118.432 118.700 -0.431 0.000 2.398 185 N HA -0.020 4.718 4.740 -0.003 0.000 0.188 185 N C 0.360 175.251 175.510 -1.032 0.000 1.122 185 N CA 0.560 53.224 53.050 -0.644 0.000 0.866 185 N CB 0.229 38.418 38.487 -0.498 0.000 0.970 185 N HN 0.595 nan 8.380 nan 0.000 0.462 186 H N -1.240 117.488 119.070 -0.570 0.000 2.562 186 H HA 0.308 4.863 4.556 -0.002 0.000 0.249 186 H C -0.603 174.204 175.328 -0.868 0.000 1.195 186 H CA -0.148 55.590 56.048 -0.516 0.000 0.938 186 H CB 0.496 30.180 29.762 -0.131 0.000 1.891 186 H HN -0.179 nan 8.280 nan 0.000 0.595 187 T N 0.475 114.167 114.554 -1.438 0.000 2.841 187 T HA 0.338 4.686 4.350 -0.003 0.000 0.285 187 T C -1.067 172.633 174.700 -1.667 0.000 0.991 187 T CA -0.647 60.611 62.100 -1.403 0.000 0.966 187 T CB 1.113 69.086 68.868 -1.492 0.000 0.962 187 T HN 0.278 nan 8.240 nan 0.000 0.438 188 W N 1.883 122.855 121.300 -0.547 0.000 3.032 188 W HA 0.585 5.244 4.660 -0.003 0.000 0.335 188 W C 0.572 176.967 176.519 -0.206 0.000 1.154 188 W CA -0.882 56.282 57.345 -0.303 0.000 1.204 188 W CB 1.075 30.361 29.460 -0.289 0.000 1.416 188 W HN 0.484 nan 8.180 nan 0.000 0.521 189 I N 1.447 122.123 120.570 0.176 0.000 2.494 189 I HA -0.026 4.142 4.170 -0.003 0.000 0.250 189 I C 0.310 176.433 176.117 0.011 0.000 1.112 189 I CA 0.781 62.124 61.300 0.072 0.000 1.438 189 I CB -0.011 38.040 38.000 0.086 0.000 1.111 189 I HN 0.311 nan 8.210 nan 0.000 0.431 190 N N 1.186 119.899 118.700 0.022 0.000 2.407 190 N HA 0.248 4.987 4.740 -0.003 0.000 0.277 190 N C -0.833 174.567 175.510 -0.183 0.000 0.995 190 N CA -0.282 52.722 53.050 -0.077 0.000 0.903 190 N CB 2.710 41.158 38.487 -0.065 0.000 1.218 190 N HN -0.216 nan 8.380 nan 0.000 0.487 191 V N 4.205 123.920 119.914 -0.332 0.000 2.450 191 V HA 0.107 4.225 4.120 -0.003 0.000 0.281 191 V C -1.720 174.050 176.094 -0.541 0.000 1.019 191 V CA -0.841 61.106 62.300 -0.588 0.000 1.062 191 V CB -0.105 31.267 31.823 -0.751 0.000 0.979 191 V HN 0.496 nan 8.190 nan 0.000 0.477 192 P HA 0.276 nan 4.420 nan 0.000 0.274 192 P C -2.093 174.973 177.300 -0.391 0.000 1.231 192 P CA -1.778 60.998 63.100 -0.540 0.000 0.790 192 P CB 0.182 31.458 31.700 -0.707 0.000 0.951 193 P HA -0.247 nan 4.420 nan 0.000 0.217 193 P C 1.252 178.459 177.300 -0.154 0.000 1.151 193 P CA 2.011 65.016 63.100 -0.159 0.000 0.849 193 P CB -0.392 31.243 31.700 -0.109 0.000 0.787 194 A N -0.171 122.537 122.820 -0.186 0.000 2.024 194 A HA -0.193 4.125 4.320 -0.003 0.000 0.220 194 A C 1.837 179.339 177.584 -0.137 0.000 1.164 194 A CA 1.553 53.505 52.037 -0.141 0.000 0.643 194 A CB -0.684 18.234 19.000 -0.136 0.000 0.806 194 A HN 0.146 nan 8.150 nan 0.000 0.451 195 E N -1.089 118.971 120.200 -0.234 0.000 2.481 195 E HA 0.140 4.489 4.350 -0.003 0.000 0.198 195 E C 1.870 178.390 176.600 -0.133 0.000 1.027 195 E CA 0.810 57.094 56.400 -0.193 0.000 0.900 195 E CB -0.640 28.843 29.700 -0.363 0.000 0.993 195 E HN 0.777 nan 8.360 nan 0.000 0.482 196 E N 2.993 123.123 120.200 -0.116 0.000 2.086 196 E HA -0.290 4.058 4.350 -0.003 0.000 0.200 196 E C 1.886 178.497 176.600 0.018 0.000 1.012 196 E CA 2.157 58.538 56.400 -0.032 0.000 0.812 196 E CB -1.054 28.634 29.700 -0.021 0.000 0.743 196 E HN 0.480 nan 8.360 nan 0.000 0.453 197 K N -0.305 120.101 120.400 0.011 0.000 2.281 197 K HA -0.124 4.194 4.320 -0.003 0.000 0.203 197 K C 1.446 178.071 176.600 0.041 0.000 1.046 197 K CA 1.526 57.834 56.287 0.035 0.000 0.938 197 K CB -0.017 32.499 32.500 0.027 0.000 0.737 197 K HN 0.241 nan 8.250 nan 0.000 0.458 198 N N -0.099 118.619 118.700 0.030 0.000 2.373 198 N HA -0.065 4.674 4.740 -0.003 0.000 0.181 198 N C -0.486 175.062 175.510 0.063 0.000 1.082 198 N CA 0.166 53.236 53.050 0.033 0.000 0.885 198 N CB 0.029 38.526 38.487 0.017 0.000 0.977 198 N HN 0.177 nan 8.380 nan 0.000 0.462 199 Y N 2.923 123.149 120.300 -0.123 0.000 2.584 199 Y HA 0.364 4.913 4.550 -0.002 0.000 0.351 199 Y C 0.230 176.036 175.900 -0.158 0.000 1.030 199 Y CA -1.738 56.249 58.100 -0.188 0.000 1.332 199 Y CB -0.547 37.731 38.460 -0.303 0.000 1.148 199 Y HN -0.047 nan 8.280 nan 0.000 0.528 200 A N 6.190 129.047 122.820 0.062 0.000 2.483 200 A HA 0.120 4.438 4.320 -0.003 0.000 0.238 200 A C -0.585 176.987 177.584 -0.020 0.000 1.070 200 A CA -0.315 51.728 52.037 0.011 0.000 0.770 200 A CB 0.078 19.025 19.000 -0.089 0.000 1.008 200 A HN 0.876 nan 8.150 nan 0.000 0.497 201 W N 0.840 122.129 121.300 -0.018 0.000 2.261 201 W HA 0.479 5.138 4.660 -0.002 0.000 0.323 201 W C 0.932 177.141 176.519 -0.516 0.000 1.243 201 W CA 0.456 57.597 57.345 -0.341 0.000 1.210 201 W CB 1.122 30.240 29.460 -0.571 0.000 1.149 201 W HN 0.940 nan 8.180 nan 0.000 0.562 202 G N 1.588 110.191 108.800 -0.328 0.000 2.507 202 G HA2 0.450 4.409 3.960 -0.003 0.000 0.271 202 G HA3 0.450 4.409 3.960 -0.003 0.000 0.271 202 G C -2.052 172.470 174.900 -0.629 0.000 1.189 202 G CA -0.432 44.230 45.100 -0.730 0.000 0.859 202 G HN 0.435 nan 8.290 nan 0.000 0.542 203 Y N -0.215 119.998 120.300 -0.145 0.000 2.338 203 Y HA 0.545 5.093 4.550 -0.002 0.000 0.333 203 Y C 0.442 176.331 175.900 -0.019 0.000 0.968 203 Y CA -0.802 57.265 58.100 -0.055 0.000 1.123 203 Y CB 2.289 40.721 38.460 -0.047 0.000 1.165 203 Y HN 0.489 nan 8.280 nan 0.000 0.452 204 R N 2.702 123.264 120.500 0.103 0.000 2.483 204 R HA 0.306 4.645 4.340 -0.003 0.000 0.303 204 R C -0.718 175.623 176.300 0.067 0.000 0.987 204 R CA -0.403 55.746 56.100 0.081 0.000 0.881 204 R CB 0.690 31.026 30.300 0.060 0.000 1.177 204 R HN 0.917 nan 8.270 nan 0.000 0.451 205 E N 2.624 122.863 120.200 0.064 0.000 2.360 205 E HA -0.266 4.083 4.350 -0.003 0.000 0.238 205 E C 0.559 177.185 176.600 0.043 0.000 1.186 205 E CA 0.797 57.224 56.400 0.043 0.000 0.719 205 E CB -1.102 28.615 29.700 0.029 0.000 1.236 205 E HN 1.181 nan 8.360 nan 0.000 0.386 206 G N -0.678 108.165 108.800 0.072 0.000 2.179 206 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.260 206 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.260 206 G C 0.206 175.180 174.900 0.123 0.000 0.977 206 G CA 0.721 45.865 45.100 0.074 0.000 0.641 206 G HN 0.137 nan 8.290 nan 0.000 0.533 207 K N 0.719 121.174 120.400 0.092 0.000 2.130 207 K HA 0.710 5.029 4.320 -0.003 0.000 0.268 207 K C 0.411 176.958 176.600 -0.089 0.000 0.983 207 K CA 0.112 56.401 56.287 0.004 0.000 0.893 207 K CB 1.710 34.187 32.500 -0.038 0.000 1.066 207 K HN 0.609 nan 8.250 nan 0.000 0.450 208 A N 2.355 124.994 122.820 -0.301 0.000 2.404 208 A HA 0.426 4.745 4.320 -0.003 0.000 0.273 208 A C 0.071 177.424 177.584 -0.386 0.000 1.144 208 A CA -0.485 51.151 52.037 -0.669 0.000 0.806 208 A CB -0.126 18.246 19.000 -1.046 0.000 1.080 208 A HN 0.488 nan 8.150 nan 0.000 0.509 209 V N 1.069 120.893 119.914 -0.150 0.000 2.925 209 V HA 0.670 4.788 4.120 -0.003 0.000 0.311 209 V C -0.687 175.507 176.094 0.166 0.000 1.104 209 V CA -0.826 61.509 62.300 0.059 0.000 0.954 209 V CB 1.176 33.028 31.823 0.049 0.000 1.022 209 V HN 0.949 nan 8.190 nan 0.000 0.427 210 H N 0.812 120.037 119.070 0.258 0.000 2.670 210 H HA 0.684 5.238 4.556 -0.002 0.000 0.361 210 H C -0.340 175.091 175.328 0.172 0.000 1.169 210 H CA -0.966 55.167 56.048 0.142 0.000 1.198 210 H CB 2.259 31.985 29.762 -0.060 0.000 1.700 210 H HN 0.792 nan 8.280 nan 0.000 0.542 211 V N 2.252 122.365 119.914 0.332 0.000 2.694 211 V HA -0.024 4.094 4.120 -0.003 0.000 0.306 211 V C -0.203 176.016 176.094 0.210 0.000 1.054 211 V CA 0.324 62.773 62.300 0.248 0.000 1.161 211 V CB 0.622 32.595 31.823 0.249 0.000 0.916 211 V HN 0.752 nan 8.190 nan 0.000 0.490 212 S N 7.700 123.507 115.700 0.178 0.000 2.584 212 S HA 0.457 4.926 4.470 -0.003 0.000 0.273 212 S C -2.253 172.440 174.600 0.156 0.000 1.311 212 S CA -0.662 57.625 58.200 0.145 0.000 1.034 212 S CB 1.051 64.316 63.200 0.109 0.000 0.939 212 S HN 0.837 nan 8.310 nan 0.000 0.513 213 P HA 0.464 nan 4.420 nan 0.000 0.269 213 P C -0.071 177.284 177.300 0.090 0.000 1.209 213 P CA -0.124 63.026 63.100 0.083 0.000 0.776 213 P CB 0.458 32.186 31.700 0.047 0.000 0.876 214 G N -0.224 108.621 108.800 0.075 0.000 2.646 214 G HA2 0.559 4.518 3.960 -0.003 0.000 0.291 214 G HA3 0.559 4.518 3.960 -0.003 0.000 0.291 214 G C -1.477 173.426 174.900 0.006 0.000 1.445 214 G CA -0.510 44.632 45.100 0.071 0.000 0.814 214 G HN 0.531 nan 8.290 nan 0.000 0.495 215 A N 0.163 122.978 122.820 -0.009 0.000 2.511 215 A HA 0.544 4.862 4.320 -0.003 0.000 0.242 215 A C 1.376 178.925 177.584 -0.058 0.000 1.069 215 A CA 0.385 52.400 52.037 -0.037 0.000 0.763 215 A CB -0.437 18.541 19.000 -0.036 0.000 1.001 215 A HN 1.736 nan 8.150 nan 0.000 0.498 216 L N 0.573 121.729 121.223 -0.112 0.000 3.976 216 L HA -0.314 4.025 4.340 -0.003 0.000 0.418 216 L C 1.112 177.799 176.870 -0.305 0.000 1.177 216 L CA 0.642 55.367 54.840 -0.191 0.000 0.968 216 L CB -1.821 40.177 42.059 -0.102 0.000 1.933 216 L HN 1.001 nan 8.230 nan 0.000 0.976 217 D N 0.236 120.415 120.400 -0.368 0.000 2.117 217 D HA -0.117 4.521 4.640 -0.003 0.000 0.198 217 D C 1.962 177.832 176.300 -0.718 0.000 0.982 217 D CA 1.347 54.867 54.000 -0.800 0.000 0.828 217 D CB -0.068 40.419 40.800 -0.521 0.000 0.967 217 D HN 0.438 nan 8.370 nan 0.000 0.464 218 A N 0.926 123.505 122.820 -0.402 0.000 1.883 218 A HA -0.231 4.088 4.320 -0.003 0.000 0.217 218 A C 2.104 179.516 177.584 -0.287 0.000 1.186 218 A CA 1.970 53.863 52.037 -0.240 0.000 0.624 218 A CB -0.739 18.218 19.000 -0.072 0.000 0.822 218 A HN 0.213 nan 8.150 nan 0.000 0.444 219 E N -0.631 119.199 120.200 -0.617 0.000 2.274 219 E HA 0.148 4.496 4.350 -0.003 0.000 0.194 219 E C 1.796 178.258 176.600 -0.229 0.000 0.996 219 E CA 1.094 57.066 56.400 -0.713 0.000 0.840 219 E CB -0.141 29.030 29.700 -0.883 0.000 0.772 219 E HN 0.620 nan 8.360 nan 0.000 0.491 220 A N -0.504 122.180 122.820 -0.227 0.000 2.026 220 A HA 0.154 4.473 4.320 -0.003 0.000 0.201 220 A C 0.518 178.184 177.584 0.136 0.000 1.318 220 A CA 0.368 52.393 52.037 -0.021 0.000 0.857 220 A CB 0.168 19.202 19.000 0.056 0.000 0.939 220 A HN 0.347 nan 8.150 nan 0.000 0.476 221 Y N -3.700 116.626 120.300 0.044 0.000 3.141 221 Y HA 0.503 5.052 4.550 -0.002 0.000 0.226 221 Y C 0.601 176.528 175.900 0.046 0.000 0.951 221 Y CA -0.448 57.692 58.100 0.067 0.000 1.156 221 Y CB -0.361 38.145 38.460 0.077 0.000 1.256 221 Y HN 0.018 nan 8.280 nan 0.000 0.679 222 G N 0.312 109.059 108.800 -0.087 0.000 3.192 222 G HA2 0.358 4.317 3.960 -0.003 0.000 0.239 222 G HA3 0.358 4.317 3.960 -0.003 0.000 0.239 222 G C -0.319 174.556 174.900 -0.042 0.000 1.084 222 G CA 0.087 45.124 45.100 -0.104 0.000 0.784 222 G HN 0.124 nan 8.290 nan 0.000 0.540 223 V N 0.963 120.860 119.914 -0.028 0.000 2.546 223 V HA 0.430 4.548 4.120 -0.003 0.000 0.284 223 V C -0.339 175.681 176.094 -0.124 0.000 1.050 223 V CA -0.392 61.844 62.300 -0.106 0.000 0.981 223 V CB 1.358 33.051 31.823 -0.217 0.000 0.990 223 V HN 0.125 nan 8.190 nan 0.000 0.474 224 K N 2.544 122.836 120.400 -0.181 0.000 2.270 224 K HA 0.792 5.111 4.320 -0.003 0.000 0.255 224 K C -0.538 175.948 176.600 -0.191 0.000 0.936 224 K CA -0.208 55.971 56.287 -0.180 0.000 0.809 224 K CB 2.017 34.337 32.500 -0.300 0.000 1.131 224 K HN 0.694 nan 8.250 nan 0.000 0.427 225 S N 0.212 115.860 115.700 -0.087 0.000 2.596 225 S HA 0.584 5.052 4.470 -0.003 0.000 0.270 225 S C -1.090 173.566 174.600 0.093 0.000 1.155 225 S CA -0.741 57.403 58.200 -0.093 0.000 0.827 225 S CB 0.966 64.070 63.200 -0.160 0.000 1.130 225 S HN 0.683 nan 8.310 nan 0.000 0.467 226 T N 0.516 115.111 114.554 0.069 0.000 2.881 226 T HA 0.488 4.836 4.350 -0.003 0.000 0.278 226 T C 1.340 176.130 174.700 0.151 0.000 0.982 226 T CA -0.502 61.685 62.100 0.145 0.000 0.989 226 T CB 0.661 69.552 68.868 0.039 0.000 1.058 226 T HN 0.455 nan 8.240 nan 0.000 0.529 227 I N 0.751 121.422 120.570 0.169 0.000 2.286 227 I HA -0.066 4.103 4.170 -0.003 0.000 0.248 227 I C 2.407 178.616 176.117 0.152 0.000 1.115 227 I CA 1.521 62.922 61.300 0.168 0.000 1.392 227 I CB -0.543 37.577 38.000 0.199 0.000 1.065 227 I HN 0.821 nan 8.210 nan 0.000 0.418 228 E N -0.105 120.068 120.200 -0.045 0.000 2.072 228 E HA -0.223 4.126 4.350 -0.003 0.000 0.191 228 E C 1.680 178.339 176.600 0.098 0.000 0.985 228 E CA 1.413 57.776 56.400 -0.061 0.000 0.801 228 E CB -0.155 29.399 29.700 -0.242 0.000 0.750 228 E HN 0.489 nan 8.360 nan 0.000 0.452 229 D N 0.070 120.508 120.400 0.063 0.000 2.144 229 D HA -0.107 4.532 4.640 -0.003 0.000 0.200 229 D C 1.812 178.212 176.300 0.166 0.000 0.978 229 D CA 0.887 54.925 54.000 0.063 0.000 0.833 229 D CB 0.033 40.798 40.800 -0.058 0.000 0.961 229 D HN 0.053 nan 8.370 nan 0.000 0.470 230 M N 0.265 119.984 119.600 0.198 0.000 2.175 230 M HA 0.024 4.502 4.480 -0.003 0.000 0.264 230 M C 2.225 178.704 176.300 0.298 0.000 1.063 230 M CA 0.664 56.143 55.300 0.299 0.000 1.119 230 M CB -1.096 31.663 32.600 0.265 0.000 1.377 230 M HN -0.017 nan 8.290 nan 0.000 0.415 231 A N 0.002 122.977 122.820 0.258 0.000 1.908 231 A HA -0.209 4.109 4.320 -0.003 0.000 0.218 231 A C 2.396 180.058 177.584 0.130 0.000 1.181 231 A CA 2.002 54.157 52.037 0.198 0.000 0.627 231 A CB -0.737 18.433 19.000 0.283 0.000 0.818 231 A HN 0.481 nan 8.150 nan 0.000 0.445 232 R N -1.503 119.095 120.500 0.163 0.000 2.115 232 R HA -0.146 4.193 4.340 -0.003 0.000 0.230 232 R C 2.125 178.527 176.300 0.169 0.000 1.111 232 R CA 1.246 57.421 56.100 0.124 0.000 0.976 232 R CB -0.349 30.024 30.300 0.122 0.000 0.870 232 R HN 0.840 nan 8.270 nan 0.000 0.445 233 W N 0.529 121.848 121.300 0.031 0.000 2.355 233 W HA -0.203 4.455 4.660 -0.004 0.000 0.309 233 W C 1.412 177.874 176.519 -0.095 0.000 1.206 233 W CA 1.216 58.574 57.345 0.021 0.000 1.284 233 W CB -0.066 29.451 29.460 0.095 0.000 1.145 233 W HN -0.045 nan 8.180 nan 0.000 0.502 234 V N 1.385 121.224 119.914 -0.125 0.000 2.295 234 V HA -0.355 3.764 4.120 -0.003 0.000 0.246 234 V C 2.401 178.169 176.094 -0.544 0.000 1.049 234 V CA 2.313 64.335 62.300 -0.465 0.000 1.024 234 V CB -1.126 30.559 31.823 -0.231 0.000 0.648 234 V HN 0.249 nan 8.190 nan 0.000 0.447 235 Q N -0.189 119.442 119.800 -0.282 0.000 2.096 235 Q HA -0.207 4.131 4.340 -0.003 0.000 0.204 235 Q C 2.494 178.323 176.000 -0.285 0.000 0.982 235 Q CA 2.082 57.738 55.803 -0.244 0.000 0.850 235 Q CB -0.294 28.369 28.738 -0.124 0.000 0.901 235 Q HN 0.618 nan 8.270 nan 0.000 0.422 236 S N 0.780 116.321 115.700 -0.265 0.000 2.368 236 S HA -0.096 4.372 4.470 -0.003 0.000 0.225 236 S C 1.537 175.895 174.600 -0.403 0.000 1.030 236 S CA 0.985 59.034 58.200 -0.252 0.000 0.999 236 S CB -0.195 62.922 63.200 -0.139 0.000 0.844 236 S HN 0.380 nan 8.310 nan 0.000 0.459 237 N N 1.050 119.343 118.700 -0.680 0.000 2.354 237 N HA 0.116 4.854 4.740 -0.003 0.000 0.179 237 N C 1.601 176.666 175.510 -0.740 0.000 1.021 237 N CA 0.536 53.099 53.050 -0.811 0.000 0.887 237 N CB -0.139 37.605 38.487 -1.239 0.000 0.974 237 N HN 0.327 nan 8.380 nan 0.000 0.437 238 L N 0.308 121.079 121.223 -0.753 0.000 2.109 238 L HA -0.023 4.316 4.340 -0.003 0.000 0.207 238 L C 1.111 177.828 176.870 -0.254 0.000 1.086 238 L CA 1.050 55.621 54.840 -0.448 0.000 0.760 238 L CB 0.114 41.941 42.059 -0.387 0.000 0.910 238 L HN -0.053 nan 8.230 nan 0.000 0.437 239 K N -0.676 119.578 120.400 -0.244 0.000 2.920 239 K HA 0.187 4.505 4.320 -0.003 0.000 0.175 239 K C -1.941 174.575 176.600 -0.141 0.000 1.099 239 K CA -1.141 55.049 56.287 -0.162 0.000 0.939 239 K CB 1.111 33.529 32.500 -0.138 0.000 1.148 239 K HN -0.178 nan 8.250 nan 0.000 0.613 240 P HA -0.157 nan 4.420 nan 0.000 0.220 240 P C 0.985 178.243 177.300 -0.069 0.000 1.148 240 P CA 0.900 63.937 63.100 -0.105 0.000 0.803 240 P CB 0.249 31.893 31.700 -0.093 0.000 0.782 241 L N -0.449 120.735 121.223 -0.065 0.000 2.362 241 L HA -0.089 4.250 4.340 -0.003 0.000 0.219 241 L C 1.635 178.479 176.870 -0.044 0.000 1.134 241 L CA 1.091 55.902 54.840 -0.048 0.000 0.807 241 L CB -0.930 41.101 42.059 -0.046 0.000 0.927 241 L HN -0.100 nan 8.230 nan 0.000 0.447 242 D N 0.140 120.509 120.400 -0.053 0.000 2.347 242 D HA 0.099 4.738 4.640 -0.003 0.000 0.215 242 D C 0.720 176.999 176.300 -0.035 0.000 0.976 242 D CA 0.582 54.555 54.000 -0.046 0.000 0.884 242 D CB 0.092 40.858 40.800 -0.055 0.000 0.915 242 D HN 0.229 nan 8.370 nan 0.000 0.526 243 I N 1.400 121.950 120.570 -0.033 0.000 2.441 243 I HA 0.022 4.190 4.170 -0.003 0.000 0.287 243 I C 1.338 177.447 176.117 -0.012 0.000 1.049 243 I CA -0.345 60.945 61.300 -0.018 0.000 1.381 243 I CB 0.976 38.969 38.000 -0.012 0.000 1.409 243 I HN -0.194 nan 8.210 nan 0.000 0.523 244 N N 3.768 122.464 118.700 -0.007 0.000 2.250 244 N HA -0.057 4.682 4.740 -0.003 0.000 0.181 244 N C 0.396 175.904 175.510 -0.004 0.000 1.017 244 N CA 0.675 53.721 53.050 -0.007 0.000 0.866 244 N CB 0.108 38.590 38.487 -0.007 0.000 0.985 244 N HN 0.574 nan 8.380 nan 0.000 0.429 245 E N 1.970 122.170 120.200 0.001 0.000 2.292 245 E HA -0.033 4.316 4.350 -0.003 0.000 0.265 245 E C 0.682 177.284 176.600 0.003 0.000 1.093 245 E CA 0.025 56.427 56.400 0.002 0.000 0.922 245 E CB 0.641 30.346 29.700 0.007 0.000 1.001 245 E HN 0.081 nan 8.360 nan 0.000 0.444 246 K N 1.452 121.852 120.400 0.000 0.000 2.097 246 K HA -0.109 4.209 4.320 -0.003 0.000 0.205 246 K C 2.079 178.683 176.600 0.006 0.000 1.050 246 K CA 1.654 57.941 56.287 0.001 0.000 0.938 246 K CB -0.370 32.130 32.500 -0.001 0.000 0.718 246 K HN 0.572 nan 8.250 nan 0.000 0.442 247 T N -0.171 114.387 114.554 0.007 0.000 2.904 247 T HA -0.089 4.260 4.350 -0.003 0.000 0.267 247 T C 1.951 176.665 174.700 0.023 0.000 1.059 247 T CA 0.598 62.706 62.100 0.013 0.000 1.137 247 T CB -0.210 68.662 68.868 0.006 0.000 0.879 247 T HN -0.012 nan 8.240 nan 0.000 0.467 248 L N 1.209 122.447 121.223 0.025 0.000 2.072 248 L HA 0.105 4.444 4.340 -0.003 0.000 0.205 248 L C 2.833 179.728 176.870 0.041 0.000 1.079 248 L CA 1.784 56.650 54.840 0.044 0.000 0.752 248 L CB -1.079 41.009 42.059 0.050 0.000 0.906 248 L HN 0.368 nan 8.230 nan 0.000 0.436 249 Q N -0.887 118.925 119.800 0.020 0.000 2.077 249 Q HA -0.296 4.043 4.340 -0.003 0.000 0.206 249 Q C 2.161 178.167 176.000 0.010 0.000 0.989 249 Q CA 2.353 58.158 55.803 0.004 0.000 0.853 249 Q CB -0.135 28.599 28.738 -0.006 0.000 0.907 249 Q HN 0.664 nan 8.270 nan 0.000 0.418 250 Q N -0.863 118.948 119.800 0.018 0.000 2.119 250 Q HA -0.099 4.240 4.340 -0.003 0.000 0.201 250 Q C 2.060 178.089 176.000 0.049 0.000 0.972 250 Q CA 1.076 56.894 55.803 0.026 0.000 0.847 250 Q CB -0.208 28.544 28.738 0.024 0.000 0.903 250 Q HN 0.566 nan 8.270 nan 0.000 0.433 251 G N 1.185 110.022 108.800 0.062 0.000 2.440 251 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.218 251 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.218 251 G C 1.413 176.384 174.900 0.118 0.000 1.154 251 G CA 0.679 45.836 45.100 0.095 0.000 0.767 251 G HN 0.221 nan 8.290 nan 0.000 0.552 252 I N 0.326 120.948 120.570 0.087 0.000 2.179 252 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 252 I C 3.066 179.222 176.117 0.065 0.000 1.088 252 I CA 1.340 62.682 61.300 0.069 0.000 1.357 252 I CB -0.292 37.693 38.000 -0.025 0.000 1.051 252 I HN 0.243 nan 8.210 nan 0.000 0.409 253 Q N 0.412 120.233 119.800 0.035 0.000 2.096 253 Q HA -0.194 4.145 4.340 -0.003 0.000 0.204 253 Q C 2.360 178.395 176.000 0.058 0.000 0.982 253 Q CA 1.417 57.233 55.803 0.022 0.000 0.850 253 Q CB -0.181 28.557 28.738 0.001 0.000 0.901 253 Q HN 0.524 nan 8.270 nan 0.000 0.422 254 L N -0.002 121.280 121.223 0.098 0.000 2.093 254 L HA -0.141 4.198 4.340 -0.003 0.000 0.208 254 L C 2.436 179.457 176.870 0.253 0.000 1.085 254 L CA 0.813 55.748 54.840 0.158 0.000 0.755 254 L CB -0.498 41.659 42.059 0.164 0.000 0.904 254 L HN 0.214 nan 8.230 nan 0.000 0.435 255 A N -0.770 122.198 122.820 0.246 0.000 2.015 255 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 255 A C 2.080 179.890 177.584 0.377 0.000 1.163 255 A CA 1.227 53.462 52.037 0.329 0.000 0.646 255 A CB -0.260 18.963 19.000 0.373 0.000 0.806 255 A HN 0.489 nan 8.150 nan 0.000 0.448 256 Q N 0.053 119.995 119.800 0.238 0.000 2.319 256 Q HA 0.176 4.515 4.340 -0.003 0.000 0.202 256 Q C -0.102 175.923 176.000 0.041 0.000 0.896 256 Q CA -0.306 55.575 55.803 0.130 0.000 0.942 256 Q CB 0.361 29.097 28.738 -0.004 0.000 1.083 256 Q HN 0.513 nan 8.270 nan 0.000 0.510 257 S N 0.892 116.601 115.700 0.015 0.000 2.593 257 S HA 0.242 4.710 4.470 -0.003 0.000 0.269 257 S C 0.044 174.442 174.600 -0.337 0.000 1.334 257 S CA -0.225 57.833 58.200 -0.238 0.000 1.015 257 S CB 0.620 63.570 63.200 -0.417 0.000 0.912 257 S HN 0.224 nan 8.310 nan 0.000 0.541 258 R N 1.260 121.517 120.500 -0.405 0.000 2.215 258 R HA 0.277 4.616 4.340 -0.003 0.000 0.336 258 R C -0.450 175.642 176.300 -0.347 0.000 0.996 258 R CA -0.165 55.801 56.100 -0.225 0.000 0.847 258 R CB 0.434 30.593 30.300 -0.235 0.000 1.127 258 R HN 0.680 nan 8.270 nan 0.000 0.465 259 Y N 0.584 120.873 120.300 -0.017 0.000 2.479 259 Y HA 0.177 4.725 4.550 -0.003 0.000 0.283 259 Y C 0.121 175.689 175.900 -0.553 0.000 1.109 259 Y CA 0.249 58.164 58.100 -0.309 0.000 1.239 259 Y CB 0.575 38.854 38.460 -0.301 0.000 1.108 259 Y HN 0.458 nan 8.280 nan 0.000 0.548 260 W N -0.228 121.244 121.300 0.287 0.000 3.107 260 W HA 0.574 5.232 4.660 -0.004 0.000 0.331 260 W C -0.896 175.743 176.519 0.199 0.000 1.204 260 W CA -0.964 56.508 57.345 0.211 0.000 1.184 260 W CB 1.169 30.737 29.460 0.179 0.000 1.421 260 W HN -0.467 nan 8.180 nan 0.000 0.544 261 Q N 1.491 121.506 119.800 0.357 0.000 2.337 261 Q HA 0.640 4.978 4.340 -0.003 0.000 0.270 261 Q C -0.993 175.036 176.000 0.048 0.000 1.043 261 Q CA -0.537 55.317 55.803 0.086 0.000 0.794 261 Q CB 2.049 30.775 28.738 -0.021 0.000 1.281 261 Q HN 0.514 nan 8.270 nan 0.000 0.446 262 T N 0.876 115.409 114.554 -0.035 0.000 2.847 262 T HA 0.657 5.006 4.350 -0.003 0.000 0.291 262 T C 0.687 175.331 174.700 -0.092 0.000 0.998 262 T CA 0.033 62.109 62.100 -0.040 0.000 0.967 262 T CB 1.393 70.254 68.868 -0.012 0.000 0.954 262 T HN 0.947 nan 8.240 nan 0.000 0.441 263 G N 3.837 112.582 108.800 -0.090 0.000 2.602 263 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.310 263 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.310 263 G C 0.330 175.136 174.900 -0.157 0.000 1.183 263 G CA 0.610 45.651 45.100 -0.099 0.000 0.979 263 G HN 0.704 nan 8.290 nan 0.000 0.545 264 D N 0.624 120.934 120.400 -0.149 0.000 2.340 264 D HA 0.309 4.948 4.640 -0.003 0.000 0.217 264 D C 0.694 176.854 176.300 -0.233 0.000 1.081 264 D CA 0.206 54.104 54.000 -0.170 0.000 0.842 264 D CB 0.367 41.109 40.800 -0.096 0.000 0.934 264 D HN 0.186 nan 8.370 nan 0.000 0.511 265 M N 0.849 120.293 119.600 -0.260 0.000 2.294 265 M HA 0.288 4.766 4.480 -0.003 0.000 0.335 265 M C -1.734 174.438 176.300 -0.213 0.000 1.079 265 M CA -1.176 54.057 55.300 -0.111 0.000 0.982 265 M CB 0.829 33.444 32.600 0.025 0.000 1.651 265 M HN -0.204 nan 8.290 nan 0.000 0.437 266 Y N 2.091 122.502 120.300 0.185 0.000 2.352 266 Y HA 0.543 5.091 4.550 -0.003 0.000 0.339 266 Y C -0.099 175.961 175.900 0.265 0.000 0.992 266 Y CA -0.735 57.485 58.100 0.200 0.000 1.100 266 Y CB 1.469 40.013 38.460 0.140 0.000 1.192 266 Y HN 0.546 nan 8.280 nan 0.000 0.458 267 Q N 2.105 122.186 119.800 0.469 0.000 2.296 267 Q HA 0.542 4.881 4.340 -0.003 0.000 0.257 267 Q C 0.029 176.326 176.000 0.496 0.000 0.942 267 Q CA -0.179 55.904 55.803 0.467 0.000 0.939 267 Q CB 1.107 30.141 28.738 0.493 0.000 1.198 267 Q HN 0.895 nan 8.270 nan 0.000 0.429 268 G N 2.771 111.835 108.800 0.440 0.000 2.736 268 G HA2 0.477 4.436 3.960 -0.003 0.000 0.229 268 G HA3 0.477 4.436 3.960 -0.003 0.000 0.229 268 G C -0.906 174.177 174.900 0.306 0.000 1.380 268 G CA -0.852 44.530 45.100 0.469 0.000 1.040 268 G HN 0.609 nan 8.290 nan 0.000 0.568 269 L N 1.263 122.636 121.223 0.250 0.000 2.302 269 L HA 0.428 4.766 4.340 -0.003 0.000 0.285 269 L C 1.426 178.341 176.870 0.075 0.000 1.090 269 L CA 0.476 55.331 54.840 0.024 0.000 0.866 269 L CB 0.311 42.364 42.059 -0.010 0.000 1.244 269 L HN 1.048 nan 8.230 nan 0.000 0.435 270 G N 2.100 110.918 108.800 0.030 0.000 4.039 270 G HA2 -0.308 3.650 3.960 -0.003 0.000 0.220 270 G HA3 -0.308 3.650 3.960 -0.003 0.000 0.220 270 G C 0.048 174.997 174.900 0.082 0.000 1.391 270 G CA -0.174 44.941 45.100 0.025 0.000 0.920 270 G HN 0.517 nan 8.290 nan 0.000 0.599 271 W N 2.443 123.861 121.300 0.196 0.000 2.148 271 W HA 0.550 5.208 4.660 -0.003 0.000 0.347 271 W C 0.867 177.514 176.519 0.214 0.000 1.288 271 W CA -0.099 57.353 57.345 0.180 0.000 1.252 271 W CB 0.368 29.911 29.460 0.139 0.000 1.156 271 W HN 0.342 nan 8.180 nan 0.000 0.580 272 E N 1.535 122.063 120.200 0.546 0.000 2.256 272 E HA 0.594 4.943 4.350 -0.003 0.000 0.267 272 E C -0.924 175.965 176.600 0.483 0.000 0.892 272 E CA -1.215 55.471 56.400 0.477 0.000 0.775 272 E CB 1.912 31.867 29.700 0.426 0.000 1.207 272 E HN 0.181 nan 8.360 nan 0.000 0.420 273 M N 1.786 121.635 119.600 0.415 0.000 2.501 273 M HA 0.449 4.927 4.480 -0.003 0.000 0.293 273 M C -1.582 174.954 176.300 0.393 0.000 1.192 273 M CA -0.384 55.109 55.300 0.321 0.000 0.886 273 M CB 1.790 34.507 32.600 0.196 0.000 1.710 273 M HN 0.289 nan 8.290 nan 0.000 0.457 274 L N 0.765 122.187 121.223 0.331 0.000 2.371 274 L HA 0.552 4.891 4.340 -0.003 0.000 0.262 274 L C -0.681 176.370 176.870 0.301 0.000 1.006 274 L CA -0.629 54.403 54.840 0.320 0.000 0.818 274 L CB 1.804 43.956 42.059 0.156 0.000 1.354 274 L HN 0.554 nan 8.230 nan 0.000 0.415 275 D N 1.044 121.616 120.400 0.285 0.000 2.455 275 D HA -0.053 4.586 4.640 -0.003 0.000 0.241 275 D C -0.834 175.606 176.300 0.233 0.000 1.138 275 D CA 0.284 54.410 54.000 0.210 0.000 0.877 275 D CB 0.982 41.878 40.800 0.159 0.000 1.187 275 D HN 0.350 nan 8.370 nan 0.000 0.451 276 W N 4.718 126.072 121.300 0.090 0.000 2.417 276 W HA 0.265 4.923 4.660 -0.003 0.000 0.317 276 W C -2.231 174.333 176.519 0.075 0.000 1.121 276 W CA -1.849 55.562 57.345 0.110 0.000 1.208 276 W CB 1.064 30.608 29.460 0.140 0.000 1.253 276 W HN 0.235 nan 8.180 nan 0.000 0.533 277 P HA 0.126 nan 4.420 nan 0.000 0.271 277 P C -0.894 176.038 177.300 -0.613 0.000 1.216 277 P CA -0.040 62.295 63.100 -1.276 0.000 0.776 277 P CB 1.609 32.807 31.700 -0.836 0.000 0.881 278 V N 3.314 122.850 119.914 -0.628 0.000 2.472 278 V HA 0.205 4.323 4.120 -0.003 0.000 0.290 278 V C 0.708 176.511 176.094 -0.485 0.000 1.037 278 V CA -0.717 61.356 62.300 -0.378 0.000 0.908 278 V CB 1.227 32.852 31.823 -0.331 0.000 0.985 278 V HN 0.611 nan 8.190 nan 0.000 0.454 279 N N 6.862 125.317 118.700 -0.408 0.000 2.406 279 N HA 0.238 4.976 4.740 -0.003 0.000 0.251 279 N C -1.444 173.716 175.510 -0.582 0.000 1.069 279 N CA -1.790 50.998 53.050 -0.437 0.000 0.947 279 N CB 1.730 40.051 38.487 -0.276 0.000 1.111 279 N HN 0.371 nan 8.380 nan 0.000 0.497 280 P HA -0.008 nan 4.420 nan 0.000 0.242 280 P C 0.522 177.500 177.300 -0.536 0.000 1.197 280 P CA 0.353 62.888 63.100 -0.943 0.000 0.765 280 P CB 0.528 31.253 31.700 -1.626 0.000 0.936 281 D N 1.247 121.410 120.400 -0.396 0.000 2.123 281 D HA -0.167 4.472 4.640 -0.003 0.000 0.196 281 D C 2.142 178.326 176.300 -0.193 0.000 0.992 281 D CA 2.008 55.857 54.000 -0.252 0.000 0.833 281 D CB -0.243 40.441 40.800 -0.193 0.000 0.954 281 D HN 0.132 nan 8.370 nan 0.000 0.455 282 S N 0.023 115.610 115.700 -0.188 0.000 2.399 282 S HA -0.174 4.295 4.470 -0.003 0.000 0.231 282 S C 2.215 176.754 174.600 -0.100 0.000 1.022 282 S CA 1.216 59.339 58.200 -0.128 0.000 0.983 282 S CB -0.948 62.183 63.200 -0.115 0.000 0.803 282 S HN 0.588 nan 8.310 nan 0.000 0.480 283 I N -2.293 118.197 120.570 -0.133 0.000 3.578 283 I HA 0.346 4.515 4.170 -0.003 0.000 0.295 283 I C 1.750 177.829 176.117 -0.063 0.000 1.280 283 I CA 0.347 61.616 61.300 -0.051 0.000 1.347 283 I CB -0.235 37.760 38.000 -0.010 0.000 1.051 283 I HN 0.202 nan 8.210 nan 0.000 0.460 284 I N 0.937 121.434 120.570 -0.122 0.000 3.136 284 I HA 0.081 4.249 4.170 -0.003 0.000 0.262 284 I C 1.789 177.859 176.117 -0.077 0.000 1.132 284 I CA 0.453 61.692 61.300 -0.102 0.000 1.450 284 I CB -0.050 37.867 38.000 -0.137 0.000 1.315 284 I HN 0.149 nan 8.210 nan 0.000 0.460 285 N N 0.340 118.988 118.700 -0.087 0.000 2.397 285 N HA 0.147 4.886 4.740 -0.003 0.000 0.190 285 N C 0.919 176.393 175.510 -0.060 0.000 1.099 285 N CA 0.487 53.497 53.050 -0.067 0.000 0.876 285 N CB 0.798 39.243 38.487 -0.070 0.000 1.143 285 N HN 0.255 nan 8.380 nan 0.000 0.468 286 G N 0.731 109.489 108.800 -0.069 0.000 2.773 286 G HA2 0.173 4.132 3.960 -0.003 0.000 0.186 286 G HA3 0.173 4.132 3.960 -0.003 0.000 0.186 286 G C 0.943 175.814 174.900 -0.048 0.000 1.411 286 G CA 0.338 45.401 45.100 -0.060 0.000 1.054 286 G HN 0.163 nan 8.290 nan 0.000 0.579 287 S N -0.905 114.767 115.700 -0.046 0.000 2.469 287 S HA -0.042 4.426 4.470 -0.003 0.000 0.238 287 S C 0.724 175.308 174.600 -0.027 0.000 0.998 287 S CA 1.568 59.746 58.200 -0.037 0.000 0.957 287 S CB 0.070 63.247 63.200 -0.039 0.000 0.764 287 S HN 0.330 nan 8.310 nan 0.000 0.514 288 D N 1.748 122.136 120.400 -0.020 0.000 2.593 288 D HA 0.146 4.784 4.640 -0.003 0.000 0.241 288 D C 0.785 177.096 176.300 0.018 0.000 1.257 288 D CA -0.037 53.969 54.000 0.010 0.000 0.828 288 D CB -0.035 40.791 40.800 0.043 0.000 1.049 288 D HN 0.589 nan 8.370 nan 0.000 0.490 289 N N 1.284 119.976 118.700 -0.014 0.000 2.461 289 N HA -0.122 4.617 4.740 -0.003 0.000 0.188 289 N C 0.505 175.994 175.510 -0.034 0.000 1.134 289 N CA 0.261 53.299 53.050 -0.019 0.000 0.878 289 N CB 0.203 38.668 38.487 -0.037 0.000 0.972 289 N HN -0.213 nan 8.380 nan 0.000 0.456 290 K N -0.939 119.431 120.400 -0.049 0.000 3.500 290 K HA -0.138 4.180 4.320 -0.003 0.000 0.313 290 K C 0.841 177.387 176.600 -0.089 0.000 1.338 290 K CA 0.709 56.940 56.287 -0.093 0.000 0.963 290 K CB -2.014 30.418 32.500 -0.113 0.000 1.267 290 K HN 0.262 nan 8.250 nan 0.000 0.448 291 I N 0.450 120.985 120.570 -0.059 0.000 2.202 291 I HA -0.089 4.080 4.170 -0.003 0.000 0.242 291 I C 1.467 177.560 176.117 -0.040 0.000 1.091 291 I CA 1.401 62.674 61.300 -0.046 0.000 1.368 291 I CB -0.886 37.095 38.000 -0.032 0.000 1.058 291 I HN 0.253 nan 8.210 nan 0.000 0.410 292 A N 1.104 123.903 122.820 -0.035 0.000 2.304 292 A HA 0.393 4.711 4.320 -0.003 0.000 0.301 292 A C -0.377 177.191 177.584 -0.026 0.000 1.132 292 A CA -0.392 51.632 52.037 -0.022 0.000 0.819 292 A CB 0.607 19.600 19.000 -0.012 0.000 1.094 292 A HN 0.187 nan 8.150 nan 0.000 0.492 293 L N 2.339 123.561 121.223 -0.003 0.000 2.342 293 L HA 0.533 4.871 4.340 -0.003 0.000 0.285 293 L C 0.348 177.238 176.870 0.034 0.000 1.095 293 L CA 0.306 55.157 54.840 0.018 0.000 0.843 293 L CB -0.041 42.047 42.059 0.049 0.000 1.201 293 L HN 0.712 nan 8.230 nan 0.000 0.445 294 A N 4.969 127.802 122.820 0.022 0.000 2.318 294 A HA 0.838 5.157 4.320 -0.003 0.000 0.317 294 A C -0.240 177.356 177.584 0.018 0.000 1.159 294 A CA -0.257 51.790 52.037 0.016 0.000 0.799 294 A CB 0.995 19.988 19.000 -0.011 0.000 1.194 294 A HN 0.942 nan 8.150 nan 0.000 0.479 295 A N 3.827 126.658 122.820 0.019 0.000 2.310 295 A HA 0.620 4.938 4.320 -0.003 0.000 0.300 295 A C 0.132 177.609 177.584 -0.177 0.000 1.269 295 A CA -0.442 51.550 52.037 -0.075 0.000 0.909 295 A CB 0.091 19.090 19.000 -0.001 0.000 1.144 295 A HN 0.688 nan 8.150 nan 0.000 0.540 296 R N 3.184 123.561 120.500 -0.205 0.000 2.480 296 R HA 0.400 4.739 4.340 -0.003 0.000 0.306 296 R C -3.127 173.033 176.300 -0.234 0.000 0.958 296 R CA -2.063 53.934 56.100 -0.173 0.000 0.861 296 R CB 1.733 31.977 30.300 -0.092 0.000 1.171 296 R HN 0.387 nan 8.270 nan 0.000 0.445 297 P HA -0.006 nan 4.420 nan 0.000 0.268 297 P C -0.258 176.976 177.300 -0.110 0.000 1.204 297 P CA -0.188 62.792 63.100 -0.199 0.000 0.768 297 P CB 0.665 32.278 31.700 -0.146 0.000 0.842 298 V N 0.203 120.065 119.914 -0.087 0.000 2.815 298 V HA 0.607 4.725 4.120 -0.003 0.000 0.314 298 V C -0.292 175.904 176.094 0.170 0.000 1.064 298 V CA -1.134 61.192 62.300 0.042 0.000 0.952 298 V CB 2.083 33.912 31.823 0.011 0.000 1.020 298 V HN 0.379 nan 8.190 nan 0.000 0.439 299 K N 2.844 123.389 120.400 0.241 0.000 2.293 299 K HA 0.766 5.085 4.320 -0.003 0.000 0.267 299 K C 0.057 176.859 176.600 0.335 0.000 1.010 299 K CA -0.317 56.115 56.287 0.243 0.000 0.875 299 K CB 1.401 33.983 32.500 0.136 0.000 1.106 299 K HN 1.243 nan 8.250 nan 0.000 0.450 300 A N 5.242 128.261 122.820 0.332 0.000 2.540 300 A HA 0.171 4.490 4.320 -0.003 0.000 0.239 300 A C 0.076 177.635 177.584 -0.041 0.000 1.061 300 A CA -0.157 51.903 52.037 0.038 0.000 0.758 300 A CB -0.065 18.927 19.000 -0.013 0.000 0.991 300 A HN 0.684 nan 8.150 nan 0.000 0.502 301 I N 3.595 124.065 120.570 -0.167 0.000 2.287 301 I HA 0.204 4.373 4.170 -0.003 0.000 0.290 301 I C 0.107 176.133 176.117 -0.152 0.000 1.069 301 I CA 0.362 61.599 61.300 -0.105 0.000 1.237 301 I CB -0.091 37.858 38.000 -0.085 0.000 1.418 301 I HN 0.504 nan 8.210 nan 0.000 0.481 302 T N 7.500 121.998 114.554 -0.092 0.000 2.821 302 T HA 0.493 4.842 4.350 -0.003 0.000 0.307 302 T C -1.507 173.159 174.700 -0.058 0.000 1.034 302 T CA -0.919 61.133 62.100 -0.080 0.000 0.953 302 T CB 1.398 70.237 68.868 -0.047 0.000 0.968 302 T HN 0.424 nan 8.240 nan 0.000 0.462 303 P HA 0.472 nan 4.420 nan 0.000 0.282 303 P C -3.001 174.214 177.300 -0.142 0.000 1.287 303 P CA -2.037 61.008 63.100 -0.092 0.000 0.792 303 P CB -0.291 31.369 31.700 -0.068 0.000 1.163 304 P HA 0.042 nan 4.420 nan 0.000 0.264 304 P C -0.308 176.830 177.300 -0.271 0.000 1.193 304 P CA 0.484 63.380 63.100 -0.341 0.000 0.763 304 P CB -0.223 31.116 31.700 -0.602 0.000 0.810 305 T N 6.035 120.434 114.554 -0.259 0.000 2.888 305 T HA 0.169 4.518 4.350 -0.003 0.000 0.301 305 T C -2.040 172.524 174.700 -0.227 0.000 1.001 305 T CA -0.919 61.054 62.100 -0.212 0.000 1.147 305 T CB -0.433 68.305 68.868 -0.218 0.000 0.931 305 T HN 0.281 nan 8.240 nan 0.000 0.541 306 P HA 0.180 nan 4.420 nan 0.000 0.269 306 P C -0.413 176.808 177.300 -0.130 0.000 1.217 306 P CA -0.430 62.590 63.100 -0.134 0.000 0.783 306 P CB 0.272 31.916 31.700 -0.093 0.000 0.898 307 A N 2.270 125.028 122.820 -0.103 0.000 2.572 307 A HA 0.041 4.360 4.320 -0.003 0.000 0.256 307 A C 0.162 177.688 177.584 -0.096 0.000 1.041 307 A CA 0.276 52.258 52.037 -0.093 0.000 0.790 307 A CB -0.903 18.057 19.000 -0.067 0.000 0.947 307 A HN 0.360 nan 8.150 nan 0.000 0.518 308 V N 6.346 126.195 119.914 -0.109 0.000 2.385 308 V HA 0.126 4.244 4.120 -0.003 0.000 0.269 308 V C 1.579 177.631 176.094 -0.070 0.000 1.043 308 V CA -0.515 61.729 62.300 -0.093 0.000 0.906 308 V CB 0.919 32.672 31.823 -0.117 0.000 0.995 308 V HN 1.027 nan 8.190 nan 0.000 0.467 309 R N 3.760 124.228 120.500 -0.053 0.000 2.091 309 R HA -0.060 4.278 4.340 -0.003 0.000 0.238 309 R C 1.325 177.607 176.300 -0.031 0.000 1.136 309 R CA 1.418 57.489 56.100 -0.048 0.000 0.959 309 R CB -0.249 30.026 30.300 -0.042 0.000 0.856 309 R HN 0.739 nan 8.270 nan 0.000 0.437 310 A N 1.861 124.691 122.820 0.016 0.000 3.063 310 A HA 0.269 4.587 4.320 -0.003 0.000 0.263 310 A C -0.451 177.224 177.584 0.153 0.000 1.736 310 A CA 0.044 52.144 52.037 0.105 0.000 1.408 310 A CB -0.016 19.078 19.000 0.156 0.000 1.108 310 A HN 0.052 nan 8.150 nan 0.000 0.621 311 S N 0.612 116.363 115.700 0.085 0.000 2.570 311 S HA 0.503 4.971 4.470 -0.003 0.000 0.286 311 S C -0.898 173.769 174.600 0.112 0.000 1.099 311 S CA -0.581 57.686 58.200 0.111 0.000 0.913 311 S CB 1.170 64.355 63.200 -0.025 0.000 1.085 311 S HN 0.696 nan 8.310 nan 0.000 0.480 312 W N 4.175 125.496 121.300 0.035 0.000 2.357 312 W HA 0.515 5.174 4.660 -0.002 0.000 0.317 312 W C -1.736 174.643 176.519 -0.233 0.000 1.101 312 W CA -0.499 56.806 57.345 -0.066 0.000 1.380 312 W CB 0.402 29.933 29.460 0.118 0.000 1.266 312 W HN 0.326 nan 8.180 nan 0.000 0.419 313 V N 7.640 127.124 119.914 -0.716 0.000 2.394 313 V HA 0.372 4.491 4.120 -0.003 0.000 0.282 313 V C -0.020 175.623 176.094 -0.752 0.000 1.031 313 V CA -0.326 61.491 62.300 -0.805 0.000 0.881 313 V CB 1.061 31.945 31.823 -1.566 0.000 0.982 313 V HN 0.632 nan 8.190 nan 0.000 0.451 314 H N 2.434 121.369 119.070 -0.226 0.000 3.017 314 H HA 0.906 5.460 4.556 -0.003 0.000 0.346 314 H C -1.247 174.282 175.328 0.335 0.000 1.286 314 H CA -1.261 54.771 56.048 -0.026 0.000 1.120 314 H CB 2.329 32.070 29.762 -0.035 0.000 1.860 314 H HN 0.443 nan 8.280 nan 0.000 0.542 315 K N 1.102 121.575 120.400 0.122 0.000 2.543 315 K HA 0.333 4.651 4.320 -0.003 0.000 0.255 315 K C -1.457 175.161 176.600 0.030 0.000 0.934 315 K CA -0.425 55.879 56.287 0.028 0.000 0.810 315 K CB 2.754 35.272 32.500 0.030 0.000 1.315 315 K HN 0.780 nan 8.250 nan 0.000 0.433 316 T N 1.143 115.766 114.554 0.116 0.000 2.943 316 T HA 0.868 5.217 4.350 -0.003 0.000 0.284 316 T C -0.569 174.220 174.700 0.148 0.000 1.015 316 T CA -0.165 62.080 62.100 0.242 0.000 1.042 316 T CB 0.901 69.899 68.868 0.216 0.000 1.055 316 T HN 0.682 nan 8.240 nan 0.000 0.500 317 G N 0.619 109.515 108.800 0.159 0.000 2.718 317 G HA2 0.746 4.705 3.960 -0.003 0.000 0.295 317 G HA3 0.746 4.705 3.960 -0.003 0.000 0.295 317 G C -1.636 173.351 174.900 0.145 0.000 1.421 317 G CA -0.210 44.982 45.100 0.154 0.000 0.902 317 G HN 0.989 nan 8.290 nan 0.000 0.501 318 A N 0.185 123.092 122.820 0.145 0.000 2.594 318 A HA 0.978 5.297 4.320 -0.003 0.000 0.295 318 A C 0.013 177.696 177.584 0.166 0.000 1.071 318 A CA 0.110 52.241 52.037 0.157 0.000 0.685 318 A CB 1.675 20.730 19.000 0.093 0.000 1.285 318 A HN 1.867 nan 8.150 nan 0.000 0.405 319 T N -2.109 112.582 114.554 0.228 0.000 2.807 319 T HA 0.625 4.974 4.350 -0.003 0.000 0.277 319 T C 1.365 176.183 174.700 0.196 0.000 1.006 319 T CA 0.174 62.391 62.100 0.195 0.000 1.006 319 T CB 0.949 69.980 68.868 0.271 0.000 1.274 319 T HN 1.578 nan 8.240 nan 0.000 0.569 320 G N -0.256 108.643 108.800 0.164 0.000 2.469 320 G HA2 0.105 4.063 3.960 -0.003 0.000 0.220 320 G HA3 0.105 4.063 3.960 -0.003 0.000 0.220 320 G C 1.155 176.152 174.900 0.162 0.000 1.136 320 G CA 0.717 45.899 45.100 0.136 0.000 0.759 320 G HN 1.191 nan 8.290 nan 0.000 0.562 321 G N -1.514 107.431 108.800 0.243 0.000 3.228 321 G HA2 0.483 4.442 3.960 -0.003 0.000 0.245 321 G HA3 0.483 4.442 3.960 -0.003 0.000 0.245 321 G C -0.394 174.512 174.900 0.011 0.000 1.051 321 G CA -0.462 44.712 45.100 0.122 0.000 0.809 321 G HN 0.192 nan 8.290 nan 0.000 0.531 322 F N -0.412 119.674 119.950 0.227 0.000 2.599 322 F HA 0.715 5.241 4.527 -0.002 0.000 0.311 322 F C 0.339 176.282 175.800 0.238 0.000 1.076 322 F CA -1.065 57.107 58.000 0.286 0.000 0.937 322 F CB 2.439 41.632 39.000 0.322 0.000 1.282 322 F HN 0.027 nan 8.300 nan 0.000 0.460 323 G N 0.499 109.569 108.800 0.451 0.000 2.687 323 G HA2 0.592 4.550 3.960 -0.003 0.000 0.301 323 G HA3 0.592 4.550 3.960 -0.003 0.000 0.301 323 G C -1.620 173.447 174.900 0.279 0.000 1.416 323 G CA -0.783 44.474 45.100 0.261 0.000 1.005 323 G HN 0.755 nan 8.290 nan 0.000 0.509 324 S N 0.447 116.277 115.700 0.215 0.000 2.569 324 S HA 0.830 5.299 4.470 -0.003 0.000 0.280 324 S C -1.581 173.194 174.600 0.292 0.000 1.111 324 S CA -0.954 57.391 58.200 0.241 0.000 0.887 324 S CB 2.369 65.709 63.200 0.232 0.000 1.095 324 S HN 1.044 nan 8.310 nan 0.000 0.476 325 Y N 0.420 120.813 120.300 0.156 0.000 2.482 325 Y HA 0.638 5.186 4.550 -0.002 0.000 0.334 325 Y C -1.915 174.123 175.900 0.230 0.000 1.091 325 Y CA -0.763 57.445 58.100 0.180 0.000 1.027 325 Y CB 1.751 40.316 38.460 0.175 0.000 1.306 325 Y HN 0.787 nan 8.280 nan 0.000 0.446 326 V N 4.517 124.232 119.914 -0.332 0.000 2.638 326 V HA 0.959 5.078 4.120 -0.003 0.000 0.306 326 V C -0.884 174.979 176.094 -0.385 0.000 1.052 326 V CA -0.315 61.914 62.300 -0.117 0.000 0.885 326 V CB 1.491 33.480 31.823 0.275 0.000 0.999 326 V HN 0.971 nan 8.190 nan 0.000 0.424 327 A N 4.739 127.387 122.820 -0.286 0.000 2.486 327 A HA 1.042 5.361 4.320 -0.003 0.000 0.300 327 A C -1.283 176.064 177.584 -0.396 0.000 1.048 327 A CA -0.507 51.215 52.037 -0.525 0.000 0.696 327 A CB 1.815 20.358 19.000 -0.763 0.000 1.278 327 A HN 1.394 nan 8.150 nan 0.000 0.405 328 F N -0.760 118.772 119.950 -0.698 0.000 2.668 328 F HA 0.835 5.360 4.527 -0.003 0.000 0.309 328 F C -1.385 174.087 175.800 -0.547 0.000 1.117 328 F CA -1.311 56.353 58.000 -0.560 0.000 0.951 328 F CB 1.291 40.014 39.000 -0.461 0.000 1.323 328 F HN 0.300 nan 8.300 nan 0.000 0.451 329 I N 2.407 122.810 120.570 -0.279 0.000 2.495 329 I HA 0.325 4.494 4.170 -0.003 0.000 0.277 329 I C -2.141 173.866 176.117 -0.185 0.000 1.045 329 I CA -1.838 59.259 61.300 -0.338 0.000 1.135 329 I CB 1.836 39.499 38.000 -0.562 0.000 1.241 329 I HN 0.376 nan 8.210 nan 0.000 0.469 330 P HA -0.222 nan 4.420 nan 0.000 0.216 330 P C 1.467 178.702 177.300 -0.108 0.000 1.153 330 P CA 1.212 64.273 63.100 -0.066 0.000 0.858 330 P CB 0.394 32.064 31.700 -0.050 0.000 0.789 331 E N 0.180 120.309 120.200 -0.118 0.000 2.160 331 E HA -0.199 4.150 4.350 -0.003 0.000 0.195 331 E C 1.280 177.806 176.600 -0.123 0.000 0.991 331 E CA 1.479 57.820 56.400 -0.099 0.000 0.810 331 E CB -0.338 29.323 29.700 -0.064 0.000 0.742 331 E HN 0.195 nan 8.360 nan 0.000 0.466 332 K N -0.163 120.127 120.400 -0.184 0.000 2.358 332 K HA 0.103 4.421 4.320 -0.003 0.000 0.197 332 K C -0.427 176.059 176.600 -0.190 0.000 1.025 332 K CA 0.447 56.620 56.287 -0.190 0.000 1.104 332 K CB 0.566 32.911 32.500 -0.258 0.000 0.855 332 K HN 0.079 nan 8.250 nan 0.000 0.531 333 E N 0.935 121.033 120.200 -0.169 0.000 2.360 333 E HA -0.212 4.137 4.350 -0.003 0.000 0.238 333 E C -0.872 175.632 176.600 -0.159 0.000 1.186 333 E CA 0.215 56.517 56.400 -0.163 0.000 0.719 333 E CB -1.348 28.251 29.700 -0.168 0.000 1.236 333 E HN 0.129 nan 8.360 nan 0.000 0.386 334 L N -0.356 120.780 121.223 -0.145 0.000 2.408 334 L HA 0.824 5.163 4.340 -0.003 0.000 0.268 334 L C 0.064 176.884 176.870 -0.083 0.000 0.986 334 L CA 0.174 54.953 54.840 -0.101 0.000 0.820 334 L CB 2.102 44.085 42.059 -0.126 0.000 1.303 334 L HN 0.080 nan 8.230 nan 0.000 0.411 335 G N 4.116 112.898 108.800 -0.030 0.000 2.660 335 G HA2 0.623 4.582 3.960 -0.003 0.000 0.290 335 G HA3 0.623 4.582 3.960 -0.003 0.000 0.290 335 G C -2.230 172.689 174.900 0.032 0.000 1.432 335 G CA -0.482 44.606 45.100 -0.019 0.000 0.807 335 G HN 0.787 nan 8.290 nan 0.000 0.485 336 I N -0.003 120.595 120.570 0.046 0.000 2.722 336 I HA 0.663 4.831 4.170 -0.003 0.000 0.295 336 I C -1.292 174.912 176.117 0.145 0.000 1.161 336 I CA -1.020 60.352 61.300 0.120 0.000 1.032 336 I CB 2.328 40.425 38.000 0.163 0.000 1.244 336 I HN 0.362 nan 8.210 nan 0.000 0.421 337 V N 7.249 127.277 119.914 0.189 0.000 2.588 337 V HA 0.522 4.640 4.120 -0.003 0.000 0.304 337 V C -0.470 175.764 176.094 0.233 0.000 1.042 337 V CA -0.462 61.964 62.300 0.210 0.000 0.877 337 V CB 1.836 33.789 31.823 0.216 0.000 0.996 337 V HN 0.647 nan 8.190 nan 0.000 0.425 338 M N 6.084 125.832 119.600 0.247 0.000 2.134 338 M HA 0.606 5.084 4.480 -0.003 0.000 0.310 338 M C -1.314 175.080 176.300 0.157 0.000 0.966 338 M CA -0.135 55.302 55.300 0.228 0.000 0.922 338 M CB 1.786 34.563 32.600 0.294 0.000 1.537 338 M HN 0.395 nan 8.290 nan 0.000 0.424 339 L N 2.933 124.149 121.223 -0.012 0.000 2.333 339 L HA 0.974 5.313 4.340 -0.003 0.000 0.280 339 L C -0.409 176.285 176.870 -0.293 0.000 1.004 339 L CA -0.714 53.972 54.840 -0.256 0.000 0.820 339 L CB 1.765 43.369 42.059 -0.758 0.000 1.247 339 L HN 0.780 nan 8.230 nan 0.000 0.416 340 A N 1.927 124.829 122.820 0.136 0.000 2.435 340 A HA 0.587 4.906 4.320 -0.003 0.000 0.304 340 A C -0.296 177.629 177.584 0.569 0.000 1.064 340 A CA -0.742 51.514 52.037 0.364 0.000 0.727 340 A CB 1.268 20.485 19.000 0.362 0.000 1.284 340 A HN 0.758 nan 8.150 nan 0.000 0.415 341 N N 1.182 120.157 118.700 0.458 0.000 2.455 341 N HA 0.145 4.883 4.740 -0.003 0.000 0.258 341 N C -0.423 175.072 175.510 -0.025 0.000 1.158 341 N CA -0.051 52.960 53.050 -0.066 0.000 0.893 341 N CB 0.226 38.653 38.487 -0.101 0.000 1.173 341 N HN 0.590 nan 8.380 nan 0.000 0.503 342 K N 0.161 120.644 120.400 0.139 0.000 2.525 342 K HA 0.228 4.546 4.320 -0.003 0.000 0.254 342 K C -1.526 175.255 176.600 0.302 0.000 0.934 342 K CA -0.718 55.673 56.287 0.173 0.000 0.802 342 K CB 1.425 34.018 32.500 0.155 0.000 1.295 342 K HN -0.040 nan 8.250 nan 0.000 0.433 343 N N 3.421 122.265 118.700 0.239 0.000 2.452 343 N HA 0.126 4.864 4.740 -0.003 0.000 0.266 343 N C -1.479 174.188 175.510 0.260 0.000 1.175 343 N CA 0.308 53.490 53.050 0.221 0.000 0.945 343 N CB 0.120 38.697 38.487 0.150 0.000 1.063 343 N HN 0.489 nan 8.380 nan 0.000 0.472 344 Y N 0.876 121.221 120.300 0.075 0.000 2.609 344 Y HA 0.723 5.272 4.550 -0.002 0.000 0.342 344 Y C -2.796 173.126 175.900 0.038 0.000 1.058 344 Y CA -2.819 55.310 58.100 0.048 0.000 1.055 344 Y CB 0.363 38.845 38.460 0.038 0.000 1.292 344 Y HN 0.336 nan 8.280 nan 0.000 0.476 345 P HA 0.069 nan 4.420 nan 0.000 0.265 345 P C 0.008 177.216 177.300 -0.153 0.000 1.193 345 P CA 0.285 63.361 63.100 -0.039 0.000 0.765 345 P CB 0.887 32.603 31.700 0.027 0.000 0.823 346 N N 4.981 123.590 118.700 -0.152 0.000 2.061 346 N HA -0.156 4.582 4.740 -0.003 0.000 0.193 346 N C -0.954 174.474 175.510 -0.136 0.000 1.030 346 N CA 2.076 55.025 53.050 -0.168 0.000 0.856 346 N CB -1.421 37.000 38.487 -0.109 0.000 1.023 346 N HN 0.340 nan 8.380 nan 0.000 0.424 347 P HA -0.105 nan 4.420 nan 0.000 0.216 347 P C 0.846 178.129 177.300 -0.029 0.000 1.150 347 P CA 1.759 64.827 63.100 -0.053 0.000 0.843 347 P CB -0.225 31.455 31.700 -0.033 0.000 0.787 348 A N -0.065 122.763 122.820 0.014 0.000 1.930 348 A HA -0.208 4.111 4.320 -0.003 0.000 0.217 348 A C 2.200 179.850 177.584 0.111 0.000 1.175 348 A CA 1.407 53.500 52.037 0.094 0.000 0.627 348 A CB -0.924 18.200 19.000 0.206 0.000 0.815 348 A HN 0.123 nan 8.150 nan 0.000 0.443 349 R N -0.575 119.941 120.500 0.028 0.000 2.066 349 R HA -0.059 4.279 4.340 -0.003 0.000 0.232 349 R C 1.977 178.168 176.300 -0.182 0.000 1.131 349 R CA 1.464 57.542 56.100 -0.035 0.000 0.955 349 R CB -0.790 29.364 30.300 -0.243 0.000 0.851 349 R HN 0.346 nan 8.270 nan 0.000 0.432 350 V N 2.081 121.809 119.914 -0.311 0.000 2.343 350 V HA -0.238 3.880 4.120 -0.003 0.000 0.247 350 V C 1.649 177.780 176.094 0.061 0.000 1.051 350 V CA 1.934 64.095 62.300 -0.231 0.000 1.036 350 V CB -0.554 31.188 31.823 -0.136 0.000 0.654 350 V HN 0.239 nan 8.190 nan 0.000 0.451 351 D N 0.722 121.152 120.400 0.049 0.000 2.106 351 D HA -0.195 4.444 4.640 -0.003 0.000 0.191 351 D C 2.241 178.657 176.300 0.194 0.000 0.997 351 D CA 1.972 56.045 54.000 0.121 0.000 0.834 351 D CB -0.423 40.422 40.800 0.074 0.000 0.956 351 D HN 0.455 nan 8.370 nan 0.000 0.448 352 A N 0.836 123.742 122.820 0.143 0.000 1.898 352 A HA -0.009 4.309 4.320 -0.003 0.000 0.216 352 A C 2.311 180.015 177.584 0.200 0.000 1.181 352 A CA 2.327 54.446 52.037 0.136 0.000 0.620 352 A CB -0.751 18.307 19.000 0.096 0.000 0.819 352 A HN 0.245 nan 8.150 nan 0.000 0.442 353 A N -1.082 121.907 122.820 0.282 0.000 1.902 353 A HA -0.181 4.138 4.320 -0.003 0.000 0.217 353 A C 2.125 180.034 177.584 0.541 0.000 1.181 353 A CA 1.389 53.688 52.037 0.437 0.000 0.623 353 A CB -0.934 18.467 19.000 0.669 0.000 0.818 353 A HN 0.882 nan 8.150 nan 0.000 0.443 354 W N 0.676 122.189 121.300 0.354 0.000 2.355 354 W HA -0.247 4.412 4.660 -0.003 0.000 0.309 354 W C 2.131 178.768 176.519 0.196 0.000 1.206 354 W CA 2.054 59.556 57.345 0.261 0.000 1.284 354 W CB -0.506 28.972 29.460 0.029 0.000 1.145 354 W HN 0.567 nan 8.180 nan 0.000 0.502 355 Q N 0.587 120.442 119.800 0.092 0.000 2.077 355 Q HA -0.259 4.080 4.340 -0.003 0.000 0.206 355 Q C 2.278 178.224 176.000 -0.090 0.000 0.989 355 Q CA 2.952 58.724 55.803 -0.052 0.000 0.853 355 Q CB -0.516 28.261 28.738 0.065 0.000 0.907 355 Q HN 0.402 nan 8.270 nan 0.000 0.418 356 I N 0.046 120.620 120.570 0.006 0.000 2.163 356 I HA -0.279 3.890 4.170 -0.003 0.000 0.240 356 I C 2.194 178.306 176.117 -0.008 0.000 1.081 356 I CA 0.876 62.176 61.300 0.001 0.000 1.353 356 I CB -0.195 37.831 38.000 0.044 0.000 1.054 356 I HN 0.283 nan 8.210 nan 0.000 0.407 357 L N 0.315 121.568 121.223 0.049 0.000 2.093 357 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 357 L C 2.304 179.149 176.870 -0.042 0.000 1.085 357 L CA 1.379 56.255 54.840 0.060 0.000 0.755 357 L CB -0.788 41.400 42.059 0.215 0.000 0.904 357 L HN 0.341 nan 8.230 nan 0.000 0.435 358 N N 0.603 119.144 118.700 -0.265 0.000 2.166 358 N HA -0.161 4.578 4.740 -0.003 0.000 0.186 358 N C 1.739 177.141 175.510 -0.179 0.000 1.019 358 N CA 1.494 54.302 53.050 -0.403 0.000 0.856 358 N CB 0.024 37.849 38.487 -1.105 0.000 0.993 358 N HN 0.271 nan 8.380 nan 0.000 0.426 359 A N -0.118 122.612 122.820 -0.149 0.000 1.969 359 A HA 0.035 4.353 4.320 -0.003 0.000 0.218 359 A C 2.098 179.666 177.584 -0.026 0.000 1.169 359 A CA 0.828 52.820 52.037 -0.076 0.000 0.635 359 A CB -0.394 18.562 19.000 -0.074 0.000 0.810 359 A HN 0.363 nan 8.150 nan 0.000 0.445 360 L N -0.460 120.762 121.223 -0.002 0.000 2.416 360 L HA 0.024 4.362 4.340 -0.003 0.000 0.216 360 L C 1.757 178.713 176.870 0.144 0.000 1.098 360 L CA -0.088 54.796 54.840 0.074 0.000 0.840 360 L CB -0.276 41.840 42.059 0.095 0.000 0.981 360 L HN 0.561 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.848 119.800 0.080 0.000 2.315 361 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 361 Q CA 0.000 55.849 55.803 0.078 0.000 1.022 361 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481