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 3iwo_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 GALDAEAGGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI IXXXXXXIAL 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 0.000 177.537 177.584 -0.078 0.000 1.274 4 A CA 0.000 52.046 52.037 0.015 0.000 0.836 4 A CB 0.000 19.021 19.000 0.034 0.000 0.831 5 P HA 0.190 nan 4.420 nan 0.000 0.265 5 P C 0.833 178.049 177.300 -0.139 0.000 1.193 5 P CA -0.010 62.977 63.100 -0.190 0.000 0.765 5 P CB 0.657 32.161 31.700 -0.326 0.000 0.823 6 Q N 1.769 121.522 119.800 -0.079 0.000 2.124 6 Q HA -0.262 4.065 4.340 -0.021 0.000 0.202 6 Q C 1.928 177.892 176.000 -0.061 0.000 0.977 6 Q CA 1.404 57.183 55.803 -0.040 0.000 0.850 6 Q CB -0.020 28.704 28.738 -0.023 0.000 0.901 6 Q HN 0.510 nan 8.270 nan 0.000 0.429 7 Q N 0.114 119.848 119.800 -0.110 0.000 2.077 7 Q HA -0.209 4.118 4.340 -0.021 0.000 0.206 7 Q C 1.994 177.898 176.000 -0.160 0.000 0.989 7 Q CA 1.786 57.510 55.803 -0.131 0.000 0.853 7 Q CB -0.110 28.526 28.738 -0.170 0.000 0.907 7 Q HN 0.515 nan 8.270 nan 0.000 0.418 8 I N 0.370 120.798 120.570 -0.236 0.000 2.163 8 I HA -0.268 3.890 4.170 -0.021 0.000 0.240 8 I C 2.273 178.335 176.117 -0.093 0.000 1.081 8 I CA 1.273 62.440 61.300 -0.222 0.000 1.353 8 I CB -0.559 37.237 38.000 -0.340 0.000 1.054 8 I HN 0.314 nan 8.210 nan 0.000 0.407 9 N N 1.290 120.020 118.700 0.050 0.000 2.037 9 N HA -0.264 4.464 4.740 -0.021 0.000 0.196 9 N C 1.488 177.081 175.510 0.138 0.000 1.034 9 N CA 2.281 55.462 53.050 0.219 0.000 0.861 9 N CB -0.054 38.573 38.487 0.233 0.000 1.039 9 N HN 0.209 nan 8.380 nan 0.000 0.427 10 D N -0.213 120.222 120.400 0.057 0.000 2.084 10 D HA -0.126 4.502 4.640 -0.021 0.000 0.194 10 D C 1.930 178.238 176.300 0.014 0.000 0.990 10 D CA 0.721 54.750 54.000 0.049 0.000 0.826 10 D CB -0.500 40.309 40.800 0.015 0.000 0.971 10 D HN 0.340 nan 8.370 nan 0.000 0.453 11 I N 0.524 121.067 120.570 -0.044 0.000 2.226 11 I HA -0.219 3.939 4.170 -0.021 0.000 0.245 11 I C 2.117 178.180 176.117 -0.091 0.000 1.100 11 I CA 0.925 62.189 61.300 -0.059 0.000 1.374 11 I CB -0.108 37.847 38.000 -0.075 0.000 1.057 11 I HN -0.173 nan 8.210 nan 0.000 0.413 12 V N 0.203 119.999 119.914 -0.196 0.000 2.237 12 V HA -0.338 3.770 4.120 -0.021 0.000 0.245 12 V C 2.391 178.363 176.094 -0.204 0.000 1.046 12 V CA 2.454 64.558 62.300 -0.328 0.000 1.007 12 V CB -1.110 30.191 31.823 -0.870 0.000 0.638 12 V HN 0.473 nan 8.190 nan 0.000 0.445 13 H N -0.058 118.985 119.070 -0.044 0.000 2.353 13 H HA -0.082 4.461 4.556 -0.021 0.000 0.300 13 H C 2.489 177.845 175.328 0.047 0.000 1.090 13 H CA 1.631 57.760 56.048 0.134 0.000 1.327 13 H CB -0.092 29.777 29.762 0.179 0.000 1.383 13 H HN 0.272 nan 8.280 nan 0.000 0.508 14 R N -0.496 120.077 120.500 0.122 0.000 2.237 14 R HA -0.052 4.276 4.340 -0.021 0.000 0.219 14 R C 1.570 177.877 176.300 0.013 0.000 1.080 14 R CA 1.518 57.655 56.100 0.060 0.000 0.995 14 R CB 0.111 30.438 30.300 0.043 0.000 0.875 14 R HN 0.300 nan 8.270 nan 0.000 0.462 15 T N 0.438 114.980 114.554 -0.019 0.000 2.953 15 T HA 0.103 4.441 4.350 -0.021 0.000 0.247 15 T C 1.704 176.342 174.700 -0.104 0.000 1.029 15 T CA 0.411 62.487 62.100 -0.040 0.000 1.144 15 T CB 0.208 69.060 68.868 -0.027 0.000 0.870 15 T HN -0.001 nan 8.240 nan 0.000 0.446 16 I N 1.819 122.272 120.570 -0.196 0.000 2.406 16 I HA -0.041 4.116 4.170 -0.021 0.000 0.249 16 I C 2.554 178.394 176.117 -0.461 0.000 1.122 16 I CA 1.211 62.261 61.300 -0.416 0.000 1.431 16 I CB -1.700 35.824 38.000 -0.794 0.000 1.087 16 I HN 0.226 nan 8.210 nan 0.000 0.424 17 T N 2.301 116.679 114.554 -0.294 0.000 2.684 17 T HA -0.090 4.248 4.350 -0.021 0.000 0.267 17 T C -0.286 174.328 174.700 -0.143 0.000 1.036 17 T CA 1.733 63.718 62.100 -0.191 0.000 1.148 17 T CB -1.209 67.686 68.868 0.045 0.000 0.863 17 T HN 0.220 nan 8.240 nan 0.000 0.436 18 P HA 0.016 nan 4.420 nan 0.000 0.217 18 P C 1.606 178.845 177.300 -0.102 0.000 1.151 18 P CA 0.453 63.511 63.100 -0.071 0.000 0.828 18 P CB -0.135 31.541 31.700 -0.039 0.000 0.788 19 L N -0.518 120.619 121.223 -0.145 0.000 2.017 19 L HA -0.139 4.189 4.340 -0.021 0.000 0.208 19 L C 2.165 178.895 176.870 -0.235 0.000 1.073 19 L CA 1.821 56.560 54.840 -0.169 0.000 0.745 19 L CB -1.232 40.718 42.059 -0.182 0.000 0.894 19 L HN -0.143 nan 8.230 nan 0.000 0.432 20 I N -0.480 119.918 120.570 -0.287 0.000 2.208 20 I HA -0.317 3.841 4.170 -0.021 0.000 0.245 20 I C 2.467 178.490 176.117 -0.157 0.000 1.097 20 I CA 1.606 62.749 61.300 -0.263 0.000 1.363 20 I CB -0.334 37.487 38.000 -0.299 0.000 1.051 20 I HN 0.405 nan 8.210 nan 0.000 0.413 21 E N 0.261 120.390 120.200 -0.118 0.000 2.031 21 E HA -0.264 4.073 4.350 -0.021 0.000 0.193 21 E C 2.270 178.834 176.600 -0.061 0.000 0.994 21 E CA 1.211 57.571 56.400 -0.066 0.000 0.800 21 E CB -0.059 29.615 29.700 -0.043 0.000 0.752 21 E HN 0.520 nan 8.360 nan 0.000 0.447 22 Q N -0.034 119.727 119.800 -0.066 0.000 2.084 22 Q HA -0.146 4.182 4.340 -0.021 0.000 0.202 22 Q C 1.920 177.893 176.000 -0.044 0.000 0.978 22 Q CA 0.942 56.718 55.803 -0.044 0.000 0.844 22 Q CB 0.162 28.880 28.738 -0.034 0.000 0.898 22 Q HN 0.181 nan 8.270 nan 0.000 0.426 23 Q N 0.237 119.986 119.800 -0.086 0.000 2.360 23 Q HA 0.056 4.384 4.340 -0.021 0.000 0.202 23 Q C -0.336 175.623 176.000 -0.070 0.000 0.915 23 Q CA 0.202 55.958 55.803 -0.079 0.000 0.943 23 Q CB 0.487 29.108 28.738 -0.195 0.000 1.064 23 Q HN 0.275 nan 8.270 nan 0.000 0.511 24 K N 0.895 121.252 120.400 -0.072 0.000 3.278 24 K HA -0.184 4.124 4.320 -0.021 0.000 0.270 24 K C -0.540 176.026 176.600 -0.057 0.000 0.955 24 K CA 0.253 56.508 56.287 -0.054 0.000 0.723 24 K CB -1.913 30.568 32.500 -0.031 0.000 1.382 24 K HN 0.263 nan 8.250 nan 0.000 0.461 25 I N 0.777 121.291 120.570 -0.093 0.000 2.416 25 I HA 0.036 4.194 4.170 -0.021 0.000 0.288 25 I C -0.981 175.133 176.117 -0.005 0.000 1.051 25 I CA -2.214 59.045 61.300 -0.068 0.000 1.375 25 I CB 0.997 38.889 38.000 -0.181 0.000 1.407 25 I HN 0.024 nan 8.210 nan 0.000 0.516 26 P HA -0.004 nan 4.420 nan 0.000 0.216 26 P C 0.295 177.698 177.300 0.171 0.000 1.153 26 P CA 0.482 63.595 63.100 0.020 0.000 0.844 26 P CB 0.299 31.906 31.700 -0.155 0.000 0.787 27 G N -1.424 107.514 108.800 0.230 0.000 2.733 27 G HA2 0.673 4.620 3.960 -0.021 0.000 0.297 27 G HA3 0.673 4.620 3.960 -0.021 0.000 0.297 27 G C -1.926 173.232 174.900 0.431 0.000 1.422 27 G CA -0.341 44.962 45.100 0.338 0.000 0.942 27 G HN 0.017 nan 8.290 nan 0.000 0.510 28 M N 1.000 120.888 119.600 0.480 0.000 2.470 28 M HA 0.731 5.199 4.480 -0.021 0.000 0.285 28 M C -1.340 175.278 176.300 0.530 0.000 1.213 28 M CA -0.580 54.977 55.300 0.428 0.000 0.901 28 M CB 2.389 35.130 32.600 0.235 0.000 1.718 28 M HN 1.000 nan 8.290 nan 0.000 0.469 29 A N 3.128 126.108 122.820 0.268 0.000 2.371 29 A HA 0.855 5.163 4.320 -0.021 0.000 0.311 29 A C -1.720 176.039 177.584 0.291 0.000 1.068 29 A CA -0.609 51.603 52.037 0.291 0.000 0.744 29 A CB 1.631 20.730 19.000 0.165 0.000 1.239 29 A HN 0.602 nan 8.150 nan 0.000 0.435 30 V N 0.937 121.126 119.914 0.457 0.000 2.735 30 V HA 0.818 4.926 4.120 -0.021 0.000 0.310 30 V C 0.171 176.534 176.094 0.449 0.000 1.061 30 V CA -0.260 62.293 62.300 0.422 0.000 0.913 30 V CB 1.866 33.973 31.823 0.474 0.000 1.005 30 V HN 1.384 nan 8.190 nan 0.000 0.428 31 A N 3.707 126.735 122.820 0.348 0.000 2.343 31 A HA 0.871 5.179 4.320 -0.021 0.000 0.316 31 A C -1.041 176.672 177.584 0.215 0.000 1.104 31 A CA -0.544 51.663 52.037 0.282 0.000 0.768 31 A CB 1.695 20.851 19.000 0.261 0.000 1.213 31 A HN 0.652 nan 8.150 nan 0.000 0.456 32 V N 3.213 123.266 119.914 0.231 0.000 2.435 32 V HA 0.375 4.482 4.120 -0.021 0.000 0.290 32 V C -0.645 175.554 176.094 0.176 0.000 1.030 32 V CA -0.270 62.149 62.300 0.199 0.000 0.881 32 V CB 1.302 33.259 31.823 0.224 0.000 0.983 32 V HN 0.710 nan 8.190 nan 0.000 0.445 33 I N 5.667 126.305 120.570 0.114 0.000 2.312 33 I HA 0.374 4.531 4.170 -0.021 0.000 0.290 33 I C -0.724 175.493 176.117 0.166 0.000 1.008 33 I CA -0.163 61.186 61.300 0.082 0.000 1.226 33 I CB 0.795 38.777 38.000 -0.030 0.000 1.371 33 I HN 0.609 nan 8.210 nan 0.000 0.468 34 Y N 5.356 125.721 120.300 0.108 0.000 2.346 34 Y HA 0.337 4.875 4.550 -0.021 0.000 0.332 34 Y C 0.253 176.202 175.900 0.082 0.000 0.985 34 Y CA -0.900 57.255 58.100 0.092 0.000 1.112 34 Y CB 1.191 39.718 38.460 0.112 0.000 1.170 34 Y HN 0.677 nan 8.280 nan 0.000 0.447 35 Q N 4.627 124.139 119.800 -0.481 0.000 2.434 35 Q HA -0.278 4.050 4.340 -0.021 0.000 0.299 35 Q C 1.111 177.024 176.000 -0.146 0.000 1.286 35 Q CA 1.290 56.885 55.803 -0.346 0.000 0.872 35 Q CB -1.542 26.954 28.738 -0.403 0.000 1.193 35 Q HN 1.390 nan 8.270 nan 0.000 0.466 36 G N -0.808 107.924 108.800 -0.113 0.000 2.205 36 G HA2 -0.336 3.612 3.960 -0.021 0.000 0.261 36 G HA3 -0.336 3.612 3.960 -0.021 0.000 0.261 36 G C 0.035 174.887 174.900 -0.080 0.000 0.980 36 G CA 0.596 45.638 45.100 -0.096 0.000 0.632 36 G HN 0.293 nan 8.290 nan 0.000 0.533 37 K N 1.530 121.902 120.400 -0.046 0.000 2.182 37 K HA 0.540 4.848 4.320 -0.021 0.000 0.262 37 K C -2.629 173.809 176.600 -0.270 0.000 0.957 37 K CA -1.966 54.235 56.287 -0.144 0.000 0.842 37 K CB 2.769 35.190 32.500 -0.131 0.000 1.099 37 K HN 0.066 nan 8.250 nan 0.000 0.438 38 P HA 0.199 nan 4.420 nan 0.000 0.288 38 P C -1.486 175.203 177.300 -1.020 0.000 1.267 38 P CA -0.399 62.364 63.100 -0.560 0.000 0.815 38 P CB 0.588 31.980 31.700 -0.515 0.000 0.989 39 Y N 1.323 121.340 120.300 -0.470 0.000 2.361 39 Y HA 0.436 4.974 4.550 -0.021 0.000 0.337 39 Y C -0.055 175.507 175.900 -0.564 0.000 0.965 39 Y CA -0.539 57.287 58.100 -0.457 0.000 1.091 39 Y CB 1.641 40.033 38.460 -0.114 0.000 1.182 39 Y HN 0.279 nan 8.280 nan 0.000 0.450 40 Y N 2.642 122.776 120.300 -0.276 0.000 2.420 40 Y HA 0.682 5.220 4.550 -0.020 0.000 0.334 40 Y C -0.951 174.540 175.900 -0.682 0.000 1.094 40 Y CA -1.652 56.297 58.100 -0.251 0.000 1.126 40 Y CB 1.251 39.619 38.460 -0.154 0.000 1.217 40 Y HN 0.390 nan 8.280 nan 0.000 0.462 41 F N 0.263 120.262 119.950 0.081 0.000 2.581 41 F HA 0.624 5.138 4.527 -0.021 0.000 0.311 41 F C -0.242 175.334 175.800 -0.374 0.000 1.113 41 F CA -0.937 56.898 58.000 -0.276 0.000 0.935 41 F CB 2.413 41.180 39.000 -0.388 0.000 1.232 41 F HN 0.415 nan 8.300 nan 0.000 0.445 42 T N -1.280 112.998 114.554 -0.460 0.000 2.903 42 T HA 0.687 5.024 4.350 -0.021 0.000 0.299 42 T C -1.574 172.879 174.700 -0.412 0.000 1.093 42 T CA -0.723 61.254 62.100 -0.206 0.000 1.002 42 T CB 1.922 70.797 68.868 0.011 0.000 1.127 42 T HN 0.592 nan 8.240 nan 0.000 0.488 43 W N 0.289 121.674 121.300 0.142 0.000 3.127 43 W HA 0.507 5.154 4.660 -0.022 0.000 0.330 43 W C 0.784 177.339 176.519 0.059 0.000 1.187 43 W CA -0.226 57.179 57.345 0.100 0.000 1.198 43 W CB 1.715 31.240 29.460 0.109 0.000 1.408 43 W HN 1.400 nan 8.180 nan 0.000 0.529 44 G N 1.356 110.270 108.800 0.190 0.000 2.562 44 G HA2 -0.308 3.640 3.960 -0.021 0.000 0.250 44 G HA3 -0.308 3.640 3.960 -0.021 0.000 0.250 44 G C -1.771 173.019 174.900 -0.184 0.000 1.269 44 G CA -0.197 44.951 45.100 0.081 0.000 0.919 44 G HN 0.494 nan 8.290 nan 0.000 0.574 45 Y N 0.484 120.872 120.300 0.147 0.000 2.341 45 Y HA 0.606 5.144 4.550 -0.019 0.000 0.338 45 Y C 1.349 177.345 175.900 0.160 0.000 0.965 45 Y CA 0.215 58.388 58.100 0.120 0.000 1.108 45 Y CB 1.846 40.336 38.460 0.049 0.000 1.180 45 Y HN 0.858 nan 8.280 nan 0.000 0.458 46 A N 1.439 124.409 122.820 0.249 0.000 1.929 46 A HA -0.071 4.237 4.320 -0.021 0.000 0.216 46 A C 0.352 178.155 177.584 0.364 0.000 1.176 46 A CA 1.705 53.874 52.037 0.220 0.000 0.628 46 A CB -0.011 19.055 19.000 0.109 0.000 0.816 46 A HN 0.641 nan 8.150 nan 0.000 0.444 47 D N -1.400 119.238 120.400 0.397 0.000 2.479 47 D HA 0.396 5.023 4.640 -0.021 0.000 0.246 47 D C 0.550 177.025 176.300 0.293 0.000 1.336 47 D CA -0.481 53.776 54.000 0.430 0.000 0.967 47 D CB 0.645 41.689 40.800 0.405 0.000 1.275 47 D HN 0.124 nan 8.370 nan 0.000 0.577 48 I N 2.265 122.947 120.570 0.187 0.000 2.179 48 I HA -0.211 3.946 4.170 -0.021 0.000 0.242 48 I C 2.423 178.473 176.117 -0.113 0.000 1.088 48 I CA 1.325 62.552 61.300 -0.120 0.000 1.357 48 I CB -0.021 37.783 38.000 -0.328 0.000 1.051 48 I HN 0.462 nan 8.210 nan 0.000 0.409 49 A N 0.587 123.384 122.820 -0.038 0.000 1.898 49 A HA -0.170 4.137 4.320 -0.021 0.000 0.216 49 A C 2.151 179.721 177.584 -0.023 0.000 1.181 49 A CA 1.448 53.449 52.037 -0.060 0.000 0.620 49 A CB -0.338 18.611 19.000 -0.084 0.000 0.819 49 A HN 0.339 nan 8.150 nan 0.000 0.442 50 K N -0.646 119.776 120.400 0.036 0.000 2.417 50 K HA 0.109 4.417 4.320 -0.021 0.000 0.196 50 K C -0.421 176.244 176.600 0.109 0.000 1.023 50 K CA 0.177 56.506 56.287 0.070 0.000 1.122 50 K CB 0.120 32.683 32.500 0.105 0.000 0.850 50 K HN 0.439 nan 8.250 nan 0.000 0.521 51 K N 1.508 121.975 120.400 0.111 0.000 3.035 51 K HA -0.173 4.135 4.320 -0.021 0.000 0.262 51 K C -0.699 176.142 176.600 0.401 0.000 1.024 51 K CA 0.581 57.010 56.287 0.237 0.000 0.748 51 K CB -0.996 31.598 32.500 0.155 0.000 1.247 51 K HN 0.186 nan 8.250 nan 0.000 0.482 52 Q N 0.472 120.484 119.800 0.353 0.000 2.274 52 Q HA 0.247 4.574 4.340 -0.021 0.000 0.256 52 Q C -2.144 173.954 176.000 0.164 0.000 0.927 52 Q CA -1.954 53.983 55.803 0.223 0.000 0.939 52 Q CB 1.057 29.905 28.738 0.185 0.000 1.201 52 Q HN 0.108 nan 8.270 nan 0.000 0.426 53 P HA 0.118 nan 4.420 nan 0.000 0.276 53 P C -0.190 177.091 177.300 -0.032 0.000 1.244 53 P CA -0.427 62.560 63.100 -0.188 0.000 0.801 53 P CB 0.871 32.469 31.700 -0.170 0.000 1.006 54 V N 1.975 121.891 119.914 0.002 0.000 2.572 54 V HA 0.247 4.355 4.120 -0.021 0.000 0.291 54 V C 1.209 177.352 176.094 0.082 0.000 1.039 54 V CA 0.639 63.014 62.300 0.124 0.000 1.055 54 V CB 0.336 32.340 31.823 0.301 0.000 0.969 54 V HN 0.867 nan 8.190 nan 0.000 0.482 55 T N 1.381 115.988 114.554 0.089 0.000 2.858 55 T HA 0.363 4.700 4.350 -0.021 0.000 0.285 55 T C 0.477 175.203 174.700 0.044 0.000 1.052 55 T CA -0.731 61.389 62.100 0.033 0.000 1.009 55 T CB 1.641 70.504 68.868 -0.008 0.000 1.241 55 T HN 0.434 nan 8.240 nan 0.000 0.542 56 Q N -0.402 119.367 119.800 -0.052 0.000 2.437 56 Q HA -0.031 4.296 4.340 -0.021 0.000 0.210 56 Q C 1.390 177.313 176.000 -0.129 0.000 0.972 56 Q CA 1.059 56.775 55.803 -0.145 0.000 0.903 56 Q CB -0.120 28.426 28.738 -0.320 0.000 0.967 56 Q HN 0.561 nan 8.270 nan 0.000 0.486 57 Q N -0.714 119.034 119.800 -0.086 0.000 2.319 57 Q HA 0.091 4.419 4.340 -0.021 0.000 0.202 57 Q C -0.131 175.861 176.000 -0.014 0.000 0.896 57 Q CA 0.263 56.003 55.803 -0.105 0.000 0.942 57 Q CB 0.899 29.555 28.738 -0.137 0.000 1.083 57 Q HN 0.054 nan 8.270 nan 0.000 0.510 58 T N 1.215 115.804 114.554 0.059 0.000 2.888 58 T HA 0.230 4.568 4.350 -0.021 0.000 0.301 58 T C -0.008 174.755 174.700 0.105 0.000 1.001 58 T CA -0.051 62.083 62.100 0.056 0.000 1.147 58 T CB 0.329 69.219 68.868 0.037 0.000 0.931 58 T HN 0.140 nan 8.240 nan 0.000 0.541 59 L N 3.845 125.087 121.223 0.032 0.000 2.305 59 L HA 0.512 4.839 4.340 -0.021 0.000 0.281 59 L C -0.531 176.336 176.870 -0.004 0.000 1.085 59 L CA -0.507 54.368 54.840 0.059 0.000 0.813 59 L CB 0.437 42.469 42.059 -0.046 0.000 1.157 59 L HN 0.535 nan 8.230 nan 0.000 0.436 60 F N 0.446 120.430 119.950 0.056 0.000 2.546 60 F HA 0.347 4.862 4.527 -0.019 0.000 0.320 60 F C 0.380 175.953 175.800 -0.380 0.000 1.076 60 F CA -0.903 57.090 58.000 -0.011 0.000 0.928 60 F CB 1.470 40.609 39.000 0.232 0.000 1.189 60 F HN 0.390 nan 8.300 nan 0.000 0.465 61 E N 2.837 122.509 120.200 -0.879 0.000 2.299 61 E HA 0.119 4.456 4.350 -0.021 0.000 0.272 61 E C 0.544 177.060 176.600 -0.141 0.000 1.043 61 E CA 0.014 56.085 56.400 -0.549 0.000 0.895 61 E CB 0.711 29.980 29.700 -0.718 0.000 1.011 61 E HN 0.611 nan 8.360 nan 0.000 0.432 62 L N 2.981 124.187 121.223 -0.028 0.000 2.313 62 L HA 0.028 4.355 4.340 -0.021 0.000 0.214 62 L C 1.520 178.462 176.870 0.120 0.000 1.119 62 L CA 0.540 55.432 54.840 0.086 0.000 0.809 62 L CB -0.867 41.247 42.059 0.091 0.000 0.933 62 L HN 0.914 nan 8.230 nan 0.000 0.449 63 G N 0.498 109.351 108.800 0.089 0.000 2.611 63 G HA2 -0.398 3.549 3.960 -0.021 0.000 0.301 63 G HA3 -0.398 3.549 3.960 -0.021 0.000 0.301 63 G C 0.868 175.847 174.900 0.130 0.000 1.233 63 G CA 0.466 45.637 45.100 0.118 0.000 0.993 63 G HN 0.237 nan 8.290 nan 0.000 0.553 64 S N 0.052 115.848 115.700 0.160 0.000 2.507 64 S HA 0.076 4.533 4.470 -0.021 0.000 0.235 64 S C 2.331 177.031 174.600 0.167 0.000 0.988 64 S CA 1.192 59.504 58.200 0.186 0.000 0.944 64 S CB 0.016 63.382 63.200 0.277 0.000 0.762 64 S HN 0.725 nan 8.310 nan 0.000 0.526 65 V N 1.901 121.908 119.914 0.154 0.000 2.688 65 V HA -0.164 3.943 4.120 -0.021 0.000 0.256 65 V C 2.162 178.354 176.094 0.163 0.000 1.084 65 V CA 1.540 63.917 62.300 0.127 0.000 1.103 65 V CB -0.882 31.043 31.823 0.170 0.000 0.688 65 V HN 0.468 nan 8.190 nan 0.000 0.480 66 S N -0.311 115.508 115.700 0.198 0.000 2.419 66 S HA -0.229 4.229 4.470 -0.021 0.000 0.235 66 S C 1.912 176.664 174.600 0.253 0.000 1.019 66 S CA 1.279 59.636 58.200 0.263 0.000 0.982 66 S CB -0.275 63.013 63.200 0.147 0.000 0.789 66 S HN 0.641 nan 8.310 nan 0.000 0.490 67 K N 0.953 121.451 120.400 0.163 0.000 2.211 67 K HA -0.118 4.190 4.320 -0.021 0.000 0.204 67 K C 2.478 179.105 176.600 0.044 0.000 1.047 67 K CA 1.611 57.980 56.287 0.136 0.000 0.935 67 K CB -0.499 32.100 32.500 0.165 0.000 0.728 67 K HN 0.633 nan 8.250 nan 0.000 0.452 68 T N -1.128 113.349 114.554 -0.130 0.000 2.821 68 T HA -0.121 4.217 4.350 -0.021 0.000 0.267 68 T C 1.757 176.445 174.700 -0.021 0.000 1.046 68 T CA 0.904 62.748 62.100 -0.426 0.000 1.139 68 T CB -0.386 67.776 68.868 -1.175 0.000 0.871 68 T HN 0.030 nan 8.240 nan 0.000 0.454 69 F N 2.121 122.110 119.950 0.064 0.000 2.113 69 F HA 0.045 4.560 4.527 -0.020 0.000 0.297 69 F C 3.064 178.914 175.800 0.082 0.000 1.103 69 F CA 1.413 59.411 58.000 -0.004 0.000 1.248 69 F CB -1.174 37.705 39.000 -0.201 0.000 0.999 69 F HN 0.129 nan 8.300 nan 0.000 0.475 70 T N -0.466 114.285 114.554 0.329 0.000 2.720 70 T HA -0.159 4.178 4.350 -0.021 0.000 0.268 70 T C 2.366 177.258 174.700 0.320 0.000 1.037 70 T CA 1.472 63.776 62.100 0.341 0.000 1.144 70 T CB -1.089 67.991 68.868 0.354 0.000 0.864 70 T HN 0.448 nan 8.240 nan 0.000 0.444 71 G N 0.870 109.823 108.800 0.256 0.000 2.440 71 G HA2 -0.177 3.770 3.960 -0.021 0.000 0.218 71 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.218 71 G C 1.684 176.740 174.900 0.259 0.000 1.154 71 G CA 0.907 46.147 45.100 0.234 0.000 0.767 71 G HN 0.450 nan 8.290 nan 0.000 0.552 72 V N 0.465 120.539 119.914 0.267 0.000 2.453 72 V HA -0.057 4.051 4.120 -0.021 0.000 0.247 72 V C 2.629 178.843 176.094 0.200 0.000 1.048 72 V CA 1.383 63.849 62.300 0.276 0.000 1.049 72 V CB -0.233 31.845 31.823 0.424 0.000 0.672 72 V HN 0.345 nan 8.190 nan 0.000 0.457 73 L N 1.454 122.772 121.223 0.158 0.000 2.017 73 L HA -0.040 4.287 4.340 -0.021 0.000 0.208 73 L C 2.362 179.252 176.870 0.033 0.000 1.073 73 L CA 2.492 57.350 54.840 0.031 0.000 0.745 73 L CB -1.288 40.712 42.059 -0.099 0.000 0.894 73 L HN 0.272 nan 8.230 nan 0.000 0.432 74 G N -1.106 107.767 108.800 0.122 0.000 2.440 74 G HA2 -0.245 3.703 3.960 -0.021 0.000 0.218 74 G HA3 -0.245 3.703 3.960 -0.021 0.000 0.218 74 G C 1.519 176.527 174.900 0.179 0.000 1.154 74 G CA 0.647 45.831 45.100 0.141 0.000 0.767 74 G HN 0.609 nan 8.290 nan 0.000 0.552 75 G N 0.604 109.524 108.800 0.199 0.000 2.418 75 G HA2 -0.231 3.716 3.960 -0.021 0.000 0.217 75 G HA3 -0.231 3.716 3.960 -0.021 0.000 0.217 75 G C 1.452 176.411 174.900 0.100 0.000 1.158 75 G CA 1.364 46.558 45.100 0.157 0.000 0.771 75 G HN 0.524 nan 8.290 nan 0.000 0.545 76 D N 0.488 120.935 120.400 0.077 0.000 2.144 76 D HA 0.048 4.676 4.640 -0.021 0.000 0.199 76 D C 2.609 178.916 176.300 0.012 0.000 0.984 76 D CA 1.383 55.407 54.000 0.039 0.000 0.834 76 D CB -0.233 40.581 40.800 0.025 0.000 0.955 76 D HN 0.250 nan 8.370 nan 0.000 0.465 77 A N -0.018 122.799 122.820 -0.006 0.000 1.930 77 A HA -0.056 4.252 4.320 -0.021 0.000 0.217 77 A C 2.289 179.868 177.584 -0.008 0.000 1.175 77 A CA 0.929 52.944 52.037 -0.037 0.000 0.627 77 A CB -0.679 18.259 19.000 -0.103 0.000 0.815 77 A HN 0.380 nan 8.150 nan 0.000 0.443 78 I N -0.188 120.398 120.570 0.027 0.000 2.226 78 I HA -0.260 3.898 4.170 -0.021 0.000 0.245 78 I C 2.913 179.056 176.117 0.043 0.000 1.100 78 I CA 1.103 62.432 61.300 0.049 0.000 1.374 78 I CB -0.299 37.752 38.000 0.085 0.000 1.057 78 I HN 0.332 nan 8.210 nan 0.000 0.413 79 A N 0.775 123.619 122.820 0.041 0.000 1.969 79 A HA -0.154 4.154 4.320 -0.021 0.000 0.218 79 A C 2.312 179.909 177.584 0.021 0.000 1.169 79 A CA 1.238 53.295 52.037 0.033 0.000 0.635 79 A CB -0.519 18.500 19.000 0.033 0.000 0.810 79 A HN 0.331 nan 8.150 nan 0.000 0.445 80 R N -1.357 119.151 120.500 0.014 0.000 2.280 80 R HA 0.109 4.436 4.340 -0.021 0.000 0.207 80 R C 1.398 177.706 176.300 0.012 0.000 1.043 80 R CA 0.580 56.684 56.100 0.006 0.000 1.006 80 R CB -0.230 30.066 30.300 -0.007 0.000 0.885 80 R HN 0.705 nan 8.270 nan 0.000 0.467 81 G N 0.814 109.627 108.800 0.022 0.000 2.143 81 G HA2 -0.318 3.629 3.960 -0.021 0.000 0.249 81 G HA3 -0.318 3.629 3.960 -0.021 0.000 0.249 81 G C 0.567 175.490 174.900 0.040 0.000 0.981 81 G CA 0.553 45.672 45.100 0.032 0.000 0.665 81 G HN 0.451 nan 8.290 nan 0.000 0.528 82 E N -0.519 119.697 120.200 0.026 0.000 2.112 82 E HA 0.209 4.547 4.350 -0.021 0.000 0.190 82 E C 1.535 178.172 176.600 0.063 0.000 0.979 82 E CA 1.198 57.616 56.400 0.031 0.000 0.814 82 E CB 0.136 29.828 29.700 -0.014 0.000 0.762 82 E HN 0.911 nan 8.360 nan 0.000 0.460 83 I N -2.680 117.905 120.570 0.025 0.000 3.074 83 I HA 0.496 4.654 4.170 -0.021 0.000 0.310 83 I C -1.239 174.928 176.117 0.085 0.000 1.153 83 I CA -1.234 60.083 61.300 0.029 0.000 0.993 83 I CB 2.303 40.155 38.000 -0.247 0.000 1.237 83 I HN -0.359 nan 8.210 nan 0.000 0.443 84 K N 2.477 122.962 120.400 0.143 0.000 2.371 84 K HA 0.515 4.823 4.320 -0.021 0.000 0.251 84 K C 0.087 176.767 176.600 0.132 0.000 0.934 84 K CA -0.765 55.596 56.287 0.124 0.000 0.798 84 K CB 2.796 35.370 32.500 0.123 0.000 1.204 84 K HN 0.619 nan 8.250 nan 0.000 0.427 85 L N 0.963 122.248 121.223 0.104 0.000 2.275 85 L HA -0.151 4.177 4.340 -0.021 0.000 0.215 85 L C 1.900 178.804 176.870 0.058 0.000 1.119 85 L CA 1.229 56.114 54.840 0.075 0.000 0.790 85 L CB -0.244 41.817 42.059 0.004 0.000 0.919 85 L HN 0.697 nan 8.230 nan 0.000 0.443 86 S N -2.542 113.201 115.700 0.072 0.000 2.561 86 S HA -0.014 4.444 4.470 -0.021 0.000 0.225 86 S C 0.579 175.243 174.600 0.107 0.000 0.977 86 S CA -0.201 58.039 58.200 0.067 0.000 0.926 86 S CB -0.408 62.829 63.200 0.062 0.000 0.769 86 S HN 0.229 nan 8.310 nan 0.000 0.533 87 D N 4.092 124.586 120.400 0.157 0.000 2.424 87 D HA 0.296 4.923 4.640 -0.021 0.000 0.244 87 D C -2.554 173.877 176.300 0.218 0.000 1.134 87 D CA -1.535 52.587 54.000 0.204 0.000 0.881 87 D CB 0.702 41.724 40.800 0.369 0.000 1.191 87 D HN 0.172 nan 8.370 nan 0.000 0.445 88 P HA 0.038 nan 4.420 nan 0.000 0.269 88 P C 0.786 178.239 177.300 0.253 0.000 1.209 88 P CA -0.157 63.069 63.100 0.209 0.000 0.776 88 P CB 0.518 32.310 31.700 0.155 0.000 0.876 89 T N 0.673 115.407 114.554 0.300 0.000 2.699 89 T HA -0.191 4.147 4.350 -0.021 0.000 0.268 89 T C 1.687 176.508 174.700 0.202 0.000 1.036 89 T CA 2.485 64.757 62.100 0.287 0.000 1.147 89 T CB -1.141 67.908 68.868 0.302 0.000 0.862 89 T HN 0.657 nan 8.240 nan 0.000 0.446 90 T N 0.454 115.088 114.554 0.133 0.000 2.929 90 T HA -0.071 4.267 4.350 -0.021 0.000 0.271 90 T C 1.777 176.481 174.700 0.008 0.000 1.085 90 T CA 1.277 63.408 62.100 0.051 0.000 1.125 90 T CB -0.294 68.597 68.868 0.038 0.000 0.874 90 T HN 0.416 nan 8.240 nan 0.000 0.494 91 K N 0.228 120.593 120.400 -0.057 0.000 2.103 91 K HA -0.130 4.178 4.320 -0.021 0.000 0.207 91 K C 1.355 177.675 176.600 -0.466 0.000 1.048 91 K CA 1.465 57.566 56.287 -0.310 0.000 0.930 91 K CB -0.233 31.973 32.500 -0.489 0.000 0.716 91 K HN 0.587 nan 8.250 nan 0.000 0.444 92 Y N -2.621 117.709 120.300 0.051 0.000 2.462 92 Y HA 0.095 4.633 4.550 -0.021 0.000 0.261 92 Y C 0.234 176.172 175.900 0.063 0.000 1.146 92 Y CA -0.526 57.586 58.100 0.020 0.000 1.283 92 Y CB 0.576 39.017 38.460 -0.031 0.000 1.090 92 Y HN 0.116 nan 8.280 nan 0.000 0.526 93 W N 2.148 123.434 121.300 -0.024 0.000 2.387 93 W HA 0.400 5.047 4.660 -0.021 0.000 0.285 93 W C -2.632 173.823 176.519 -0.107 0.000 1.011 93 W CA -3.612 53.680 57.345 -0.088 0.000 1.576 93 W CB 1.123 30.479 29.460 -0.174 0.000 1.540 93 W HN -0.096 nan 8.180 nan 0.000 0.383 94 P HA -0.149 nan 4.420 nan 0.000 0.222 94 P C 1.016 178.281 177.300 -0.059 0.000 1.147 94 P CA 1.674 64.788 63.100 0.022 0.000 0.790 94 P CB 0.532 32.249 31.700 0.028 0.000 0.780 95 E N -1.077 119.067 120.200 -0.094 0.000 2.478 95 E HA -0.046 4.292 4.350 -0.021 0.000 0.198 95 E C 0.430 176.777 176.600 -0.422 0.000 1.046 95 E CA 0.248 56.519 56.400 -0.216 0.000 0.870 95 E CB -0.629 28.975 29.700 -0.160 0.000 0.818 95 E HN 0.102 nan 8.360 nan 0.000 0.527 96 L N 1.656 122.530 121.223 -0.582 0.000 2.384 96 L HA 0.075 4.403 4.340 -0.021 0.000 0.258 96 L C 0.905 177.598 176.870 -0.295 0.000 1.266 96 L CA 0.461 54.914 54.840 -0.646 0.000 1.162 96 L CB -0.405 41.103 42.059 -0.919 0.000 1.375 96 L HN 0.058 nan 8.230 nan 0.000 0.420 97 T N -1.266 113.185 114.554 -0.172 0.000 3.065 97 T HA 0.311 4.649 4.350 -0.021 0.000 0.252 97 T C 0.940 175.659 174.700 0.032 0.000 1.099 97 T CA 0.226 62.297 62.100 -0.049 0.000 1.063 97 T CB 0.016 68.856 68.868 -0.046 0.000 0.948 97 T HN 0.471 nan 8.240 nan 0.000 0.506 98 A N 1.798 124.663 122.820 0.076 0.000 2.540 98 A HA 0.267 4.574 4.320 -0.021 0.000 0.239 98 A C 1.335 179.041 177.584 0.203 0.000 1.061 98 A CA -0.237 51.890 52.037 0.151 0.000 0.758 98 A CB 0.183 19.309 19.000 0.210 0.000 0.991 98 A HN 0.454 nan 8.150 nan 0.000 0.502 99 K N 0.845 121.304 120.400 0.098 0.000 2.280 99 K HA -0.160 4.147 4.320 -0.021 0.000 0.202 99 K C 2.057 178.683 176.600 0.043 0.000 1.047 99 K CA 1.372 57.700 56.287 0.067 0.000 0.942 99 K CB 0.045 32.556 32.500 0.019 0.000 0.739 99 K HN 0.914 nan 8.250 nan 0.000 0.457 100 Q N -0.077 119.710 119.800 -0.022 0.000 2.364 100 Q HA -0.188 4.140 4.340 -0.021 0.000 0.209 100 Q C 1.100 176.989 176.000 -0.185 0.000 0.977 100 Q CA 1.310 56.998 55.803 -0.191 0.000 0.885 100 Q CB -0.454 28.035 28.738 -0.416 0.000 0.941 100 Q HN 0.468 nan 8.270 nan 0.000 0.464 101 W N 2.111 123.449 121.300 0.065 0.000 2.800 101 W HA 0.124 4.771 4.660 -0.021 0.000 0.249 101 W C 0.101 176.680 176.519 0.101 0.000 1.294 101 W CA -0.296 57.117 57.345 0.114 0.000 1.402 101 W CB -0.103 29.413 29.460 0.095 0.000 1.126 101 W HN 0.107 nan 8.180 nan 0.000 0.652 102 N N 0.629 119.460 118.700 0.218 0.000 2.434 102 N HA 0.260 4.988 4.740 -0.021 0.000 0.268 102 N C 1.041 176.640 175.510 0.148 0.000 1.256 102 N CA 0.903 54.050 53.050 0.162 0.000 0.914 102 N CB 0.313 38.861 38.487 0.102 0.000 1.088 102 N HN 0.179 nan 8.380 nan 0.000 0.478 103 G N 2.210 111.121 108.800 0.185 0.000 2.175 103 G HA2 -0.267 3.681 3.960 -0.021 0.000 0.244 103 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.244 103 G C 0.116 175.192 174.900 0.293 0.000 0.982 103 G CA -0.522 44.699 45.100 0.201 0.000 0.641 103 G HN 0.531 nan 8.290 nan 0.000 0.527 104 I N 3.072 123.836 120.570 0.322 0.000 2.301 104 I HA 0.381 4.538 4.170 -0.021 0.000 0.292 104 I C 1.204 177.617 176.117 0.494 0.000 1.046 104 I CA 0.151 61.723 61.300 0.452 0.000 1.282 104 I CB 1.003 39.218 38.000 0.357 0.000 1.409 104 I HN 0.297 nan 8.210 nan 0.000 0.484 105 T N 2.945 117.807 114.554 0.513 0.000 2.912 105 T HA 0.437 4.774 4.350 -0.021 0.000 0.280 105 T C 1.260 176.089 174.700 0.216 0.000 0.989 105 T CA -0.871 61.373 62.100 0.241 0.000 0.995 105 T CB 1.482 70.368 68.868 0.029 0.000 1.077 105 T HN 0.417 nan 8.240 nan 0.000 0.531 106 L N 0.335 121.677 121.223 0.199 0.000 2.127 106 L HA -0.050 4.277 4.340 -0.021 0.000 0.211 106 L C 2.557 179.453 176.870 0.043 0.000 1.089 106 L CA 1.055 56.032 54.840 0.228 0.000 0.757 106 L CB -0.797 41.433 42.059 0.285 0.000 0.899 106 L HN 0.637 nan 8.230 nan 0.000 0.434 107 L N -0.439 120.742 121.223 -0.070 0.000 2.012 107 L HA -0.260 4.067 4.340 -0.021 0.000 0.210 107 L C 2.396 179.208 176.870 -0.096 0.000 1.073 107 L CA 1.930 56.653 54.840 -0.195 0.000 0.748 107 L CB -0.594 41.352 42.059 -0.189 0.000 0.891 107 L HN 0.223 nan 8.230 nan 0.000 0.431 108 H N -0.915 118.222 119.070 0.110 0.000 2.352 108 H HA -0.169 4.374 4.556 -0.021 0.000 0.299 108 H C 2.249 177.582 175.328 0.007 0.000 1.097 108 H CA 1.792 57.898 56.048 0.097 0.000 1.311 108 H CB -0.189 29.658 29.762 0.141 0.000 1.377 108 H HN 0.330 nan 8.280 nan 0.000 0.504 109 L N 0.074 121.386 121.223 0.148 0.000 2.017 109 L HA -0.172 4.156 4.340 -0.021 0.000 0.208 109 L C 2.823 179.620 176.870 -0.121 0.000 1.073 109 L CA 0.864 55.759 54.840 0.091 0.000 0.745 109 L CB -0.504 41.678 42.059 0.206 0.000 0.894 109 L HN 0.354 nan 8.230 nan 0.000 0.432 110 A N -0.334 122.244 122.820 -0.404 0.000 2.019 110 A HA -0.154 4.154 4.320 -0.021 0.000 0.219 110 A C 2.039 179.203 177.584 -0.700 0.000 1.164 110 A CA 2.008 53.560 52.037 -0.808 0.000 0.644 110 A CB -0.631 17.469 19.000 -1.500 0.000 0.805 110 A HN 0.530 nan 8.150 nan 0.000 0.449 111 T N -6.561 107.690 114.554 -0.505 0.000 3.132 111 T HA 0.332 4.669 4.350 -0.021 0.000 0.274 111 T C 0.220 174.667 174.700 -0.421 0.000 1.011 111 T CA 0.201 62.014 62.100 -0.479 0.000 0.899 111 T CB -0.465 68.430 68.868 0.044 0.000 1.089 111 T HN 0.661 nan 8.240 nan 0.000 0.543 112 Y N 0.874 121.167 120.300 -0.012 0.000 4.490 112 Y HA -0.260 4.278 4.550 -0.021 0.000 0.233 112 Y C 1.272 177.153 175.900 -0.032 0.000 1.101 112 Y CA 0.514 58.610 58.100 -0.006 0.000 2.010 112 Y CB -3.155 35.324 38.460 0.032 0.000 1.622 112 Y HN 0.603 nan 8.280 nan 0.000 0.675 113 T N -4.259 110.295 114.554 0.000 0.000 3.176 113 T HA 0.660 4.998 4.350 -0.021 0.000 0.263 113 T C 1.564 176.242 174.700 -0.038 0.000 1.021 113 T CA 0.219 62.241 62.100 -0.129 0.000 0.905 113 T CB 0.505 69.041 68.868 -0.554 0.000 1.057 113 T HN 0.504 nan 8.240 nan 0.000 0.558 114 A N 1.420 124.280 122.820 0.067 0.000 2.121 114 A HA 0.516 4.824 4.320 -0.021 0.000 0.218 114 A C 1.945 179.597 177.584 0.114 0.000 1.154 114 A CA 0.746 52.809 52.037 0.045 0.000 0.679 114 A CB -0.897 18.128 19.000 0.041 0.000 0.795 114 A HN 1.441 nan 8.150 nan 0.000 0.458 115 G N -3.380 105.563 108.800 0.239 0.000 2.157 115 G HA2 0.395 4.343 3.960 -0.021 0.000 0.118 115 G HA3 0.395 4.343 3.960 -0.021 0.000 0.118 115 G C 0.991 176.024 174.900 0.222 0.000 1.032 115 G CA 0.353 45.654 45.100 0.335 0.000 0.697 115 G HN 2.009 nan 8.290 nan 0.000 0.495 116 G N -0.757 108.198 108.800 0.258 0.000 2.173 116 G HA2 -0.073 3.875 3.960 -0.021 0.000 0.174 116 G HA3 -0.073 3.875 3.960 -0.021 0.000 0.174 116 G C 0.395 175.419 174.900 0.207 0.000 1.025 116 G CA -0.059 45.018 45.100 -0.037 0.000 0.706 116 G HN 1.219 nan 8.290 nan 0.000 0.499 117 L N 1.728 122.953 121.223 0.003 0.000 2.525 117 L HA 0.227 4.554 4.340 -0.021 0.000 0.278 117 L C -0.870 175.961 176.870 -0.064 0.000 1.218 117 L CA -1.075 53.533 54.840 -0.386 0.000 0.878 117 L CB 0.414 42.221 42.059 -0.419 0.000 1.127 117 L HN 0.120 nan 8.230 nan 0.000 0.492 118 P HA -0.006 nan 4.420 nan 0.000 0.276 118 P C 0.506 177.839 177.300 0.055 0.000 1.244 118 P CA -0.611 62.535 63.100 0.076 0.000 0.801 118 P CB 1.059 32.844 31.700 0.142 0.000 1.006 119 L N 1.172 122.423 121.223 0.047 0.000 2.013 119 L HA -0.164 4.163 4.340 -0.021 0.000 0.212 119 L C 0.735 177.607 176.870 0.002 0.000 1.073 119 L CA 2.170 57.021 54.840 0.017 0.000 0.753 119 L CB -1.011 41.078 42.059 0.049 0.000 0.890 119 L HN 0.450 nan 8.230 nan 0.000 0.432 120 Q N -1.216 118.588 119.800 0.006 0.000 2.337 120 Q HA 0.499 4.827 4.340 -0.021 0.000 0.266 120 Q C -0.894 175.040 176.000 -0.109 0.000 1.023 120 Q CA -0.760 55.022 55.803 -0.035 0.000 0.829 120 Q CB 2.498 31.217 28.738 -0.031 0.000 1.306 120 Q HN -0.047 nan 8.270 nan 0.000 0.449 121 V N 3.784 123.583 119.914 -0.192 0.000 2.521 121 V HA 0.165 4.273 4.120 -0.021 0.000 0.286 121 V C -2.003 173.842 176.094 -0.416 0.000 1.034 121 V CA -1.325 60.679 62.300 -0.493 0.000 1.045 121 V CB 0.208 31.817 31.823 -0.358 0.000 0.974 121 V HN 0.677 nan 8.190 nan 0.000 0.480 122 P HA 0.061 nan 4.420 nan 0.000 0.266 122 P C 0.452 177.633 177.300 -0.198 0.000 1.195 122 P CA -0.054 62.878 63.100 -0.281 0.000 0.768 122 P CB 0.481 32.025 31.700 -0.260 0.000 0.838 123 D N 1.796 122.128 120.400 -0.113 0.000 2.263 123 D HA -0.161 4.466 4.640 -0.021 0.000 0.208 123 D C 1.548 177.808 176.300 -0.066 0.000 0.971 123 D CA 1.052 55.007 54.000 -0.076 0.000 0.867 123 D CB -0.073 40.701 40.800 -0.042 0.000 0.929 123 D HN 0.664 nan 8.370 nan 0.000 0.492 124 E N 0.682 120.841 120.200 -0.068 0.000 2.265 124 E HA -0.092 4.246 4.350 -0.021 0.000 0.196 124 E C 0.483 177.054 176.600 -0.049 0.000 0.996 124 E CA 0.422 56.794 56.400 -0.046 0.000 0.832 124 E CB 0.054 29.734 29.700 -0.034 0.000 0.756 124 E HN -0.045 nan 8.360 nan 0.000 0.491 125 V N 3.296 123.156 119.914 -0.090 0.000 2.387 125 V HA 0.021 4.128 4.120 -0.021 0.000 0.260 125 V C 0.879 176.945 176.094 -0.046 0.000 1.054 125 V CA 0.023 62.277 62.300 -0.076 0.000 0.967 125 V CB 0.801 32.524 31.823 -0.167 0.000 1.036 125 V HN 0.296 nan 8.190 nan 0.000 0.481 126 K N 2.608 122.999 120.400 -0.014 0.000 2.380 126 K HA 0.171 4.479 4.320 -0.021 0.000 0.200 126 K C 1.040 177.647 176.600 0.011 0.000 1.201 126 K CA 0.422 56.705 56.287 -0.005 0.000 0.916 126 K CB 0.043 32.541 32.500 -0.003 0.000 1.187 126 K HN 0.607 nan 8.250 nan 0.000 0.498 127 S N 0.847 116.563 115.700 0.026 0.000 2.669 127 S HA 0.219 4.676 4.470 -0.021 0.000 0.270 127 S C 1.061 175.701 174.600 0.066 0.000 1.225 127 S CA -0.367 57.856 58.200 0.039 0.000 0.991 127 S CB 1.595 64.820 63.200 0.040 0.000 0.987 127 S HN 0.134 nan 8.310 nan 0.000 0.552 128 S N 1.206 116.950 115.700 0.072 0.000 2.402 128 S HA -0.097 4.361 4.470 -0.021 0.000 0.229 128 S C 2.154 176.856 174.600 0.169 0.000 1.021 128 S CA 1.210 59.478 58.200 0.113 0.000 0.974 128 S CB -0.653 62.598 63.200 0.085 0.000 0.800 128 S HN 0.939 nan 8.310 nan 0.000 0.484 129 S N 1.670 117.444 115.700 0.124 0.000 2.436 129 S HA -0.063 4.394 4.470 -0.021 0.000 0.228 129 S C 1.262 175.937 174.600 0.125 0.000 1.014 129 S CA 0.784 59.058 58.200 0.122 0.000 0.950 129 S CB -0.359 62.890 63.200 0.081 0.000 0.784 129 S HN 0.235 nan 8.310 nan 0.000 0.504 130 D N 1.645 122.111 120.400 0.110 0.000 2.144 130 D HA 0.002 4.630 4.640 -0.021 0.000 0.199 130 D C 1.880 178.281 176.300 0.168 0.000 0.984 130 D CA 0.734 54.797 54.000 0.105 0.000 0.834 130 D CB -0.345 40.493 40.800 0.062 0.000 0.955 130 D HN 0.313 nan 8.370 nan 0.000 0.465 131 L N 0.105 121.462 121.223 0.223 0.000 2.044 131 L HA -0.117 4.211 4.340 -0.021 0.000 0.205 131 L C 2.261 179.443 176.870 0.521 0.000 1.075 131 L CA 0.700 55.764 54.840 0.374 0.000 0.747 131 L CB -0.242 42.055 42.059 0.396 0.000 0.903 131 L HN 0.106 nan 8.230 nan 0.000 0.435 132 L N 0.244 121.724 121.223 0.428 0.000 2.042 132 L HA -0.256 4.071 4.340 -0.021 0.000 0.210 132 L C 2.639 179.546 176.870 0.062 0.000 1.076 132 L CA 1.793 56.721 54.840 0.147 0.000 0.749 132 L CB -0.613 41.490 42.059 0.074 0.000 0.893 132 L HN 0.129 nan 8.230 nan 0.000 0.432 133 R N -1.700 118.875 120.500 0.125 0.000 2.075 133 R HA -0.203 4.124 4.340 -0.021 0.000 0.232 133 R C 2.289 178.675 176.300 0.143 0.000 1.126 133 R CA 1.766 57.927 56.100 0.101 0.000 0.963 133 R CB -0.555 29.806 30.300 0.101 0.000 0.858 133 R HN 0.456 nan 8.270 nan 0.000 0.435 134 F N 0.107 120.072 119.950 0.024 0.000 2.091 134 F HA -0.270 4.246 4.527 -0.019 0.000 0.299 134 F C 1.429 177.226 175.800 -0.004 0.000 1.103 134 F CA 1.610 59.582 58.000 -0.046 0.000 1.228 134 F CB -0.569 38.325 39.000 -0.178 0.000 0.984 134 F HN 0.029 nan 8.300 nan 0.000 0.477 135 Y N 0.466 120.706 120.300 -0.100 0.000 2.263 135 Y HA -0.142 4.396 4.550 -0.020 0.000 0.292 135 Y C 2.639 178.688 175.900 0.247 0.000 1.130 135 Y CA 1.472 59.547 58.100 -0.042 0.000 1.179 135 Y CB -0.849 37.572 38.460 -0.065 0.000 0.998 135 Y HN 0.138 nan 8.280 nan 0.000 0.532 136 Q N 0.079 119.986 119.800 0.178 0.000 2.124 136 Q HA -0.172 4.156 4.340 -0.021 0.000 0.202 136 Q C 1.325 177.434 176.000 0.183 0.000 0.977 136 Q CA 1.518 57.423 55.803 0.170 0.000 0.850 136 Q CB -0.496 28.244 28.738 0.004 0.000 0.901 136 Q HN 0.670 nan 8.270 nan 0.000 0.429 137 N N -0.735 118.034 118.700 0.115 0.000 2.422 137 N HA -0.046 4.681 4.740 -0.021 0.000 0.181 137 N C 0.003 175.540 175.510 0.044 0.000 1.080 137 N CA -0.392 52.696 53.050 0.064 0.000 0.893 137 N CB 0.113 38.635 38.487 0.059 0.000 0.973 137 N HN 0.175 nan 8.380 nan 0.000 0.456 138 W N 3.002 124.215 121.300 -0.145 0.000 2.264 138 W HA 0.033 4.681 4.660 -0.021 0.000 0.331 138 W C -0.584 175.825 176.519 -0.183 0.000 1.364 138 W CA -0.078 57.136 57.345 -0.218 0.000 1.253 138 W CB 0.548 29.797 29.460 -0.351 0.000 1.215 138 W HN -0.053 nan 8.180 nan 0.000 0.561 139 Q N 8.500 127.775 119.800 -0.874 0.000 2.368 139 Q HA 0.293 4.621 4.340 -0.021 0.000 0.263 139 Q C -2.052 173.121 176.000 -1.379 0.000 1.009 139 Q CA -2.108 53.109 55.803 -0.977 0.000 0.818 139 Q CB 1.056 29.498 28.738 -0.492 0.000 1.239 139 Q HN 0.370 nan 8.270 nan 0.000 0.464 140 P HA 0.063 nan 4.420 nan 0.000 0.268 140 P C -0.023 176.854 177.300 -0.705 0.000 1.205 140 P CA 0.069 62.449 63.100 -1.200 0.000 0.771 140 P CB 0.923 32.051 31.700 -0.954 0.000 0.858 141 A N 2.896 125.277 122.820 -0.733 0.000 2.021 141 A HA 0.072 4.379 4.320 -0.021 0.000 0.216 141 A C 0.294 177.540 177.584 -0.564 0.000 1.163 141 A CA 0.767 52.324 52.037 -0.799 0.000 0.676 141 A CB -0.263 17.950 19.000 -1.313 0.000 0.818 141 A HN 0.568 nan 8.150 nan 0.000 0.453 142 W N -2.424 118.813 121.300 -0.106 0.000 3.031 142 W HA 0.679 5.326 4.660 -0.021 0.000 0.337 142 W C 0.053 176.506 176.519 -0.109 0.000 1.187 142 W CA -1.556 55.737 57.345 -0.087 0.000 1.166 142 W CB 0.768 30.192 29.460 -0.059 0.000 1.437 142 W HN 0.153 nan 8.180 nan 0.000 0.551 143 A N 3.055 125.965 122.820 0.149 0.000 2.483 143 A HA 0.435 4.743 4.320 -0.021 0.000 0.238 143 A C -2.112 175.480 177.584 0.014 0.000 1.070 143 A CA -0.642 51.421 52.037 0.043 0.000 0.770 143 A CB -0.863 18.158 19.000 0.037 0.000 1.008 143 A HN 0.180 nan 8.150 nan 0.000 0.497 144 P HA 0.263 nan 4.420 nan 0.000 0.267 144 P C 0.874 178.019 177.300 -0.259 0.000 1.200 144 P CA 1.551 64.458 63.100 -0.321 0.000 0.772 144 P CB 0.466 31.869 31.700 -0.496 0.000 0.855 145 G N 1.542 110.144 108.800 -0.330 0.000 2.179 145 G HA2 -0.275 3.673 3.960 -0.021 0.000 0.257 145 G HA3 -0.275 3.673 3.960 -0.021 0.000 0.257 145 G C 0.664 175.514 174.900 -0.082 0.000 1.010 145 G CA 0.775 45.847 45.100 -0.047 0.000 0.736 145 G HN 0.715 nan 8.290 nan 0.000 0.513 146 T N -4.530 109.935 114.554 -0.149 0.000 2.987 146 T HA 0.456 4.793 4.350 -0.021 0.000 0.248 146 T C 0.687 175.230 174.700 -0.261 0.000 0.997 146 T CA 0.930 62.953 62.100 -0.127 0.000 1.013 146 T CB 0.587 69.412 68.868 -0.071 0.000 1.077 146 T HN 0.478 nan 8.240 nan 0.000 0.483 147 Q N 0.413 120.010 119.800 -0.339 0.000 2.359 147 Q HA 0.513 4.841 4.340 -0.021 0.000 0.274 147 Q C -1.420 174.399 176.000 -0.301 0.000 1.074 147 Q CA -0.848 54.664 55.803 -0.485 0.000 0.810 147 Q CB 3.179 31.237 28.738 -1.133 0.000 1.342 147 Q HN 0.214 nan 8.270 nan 0.000 0.427 148 R N 1.989 122.353 120.500 -0.227 0.000 2.312 148 R HA 0.516 4.844 4.340 -0.021 0.000 0.311 148 R C -1.501 174.840 176.300 0.068 0.000 1.004 148 R CA -0.521 55.553 56.100 -0.045 0.000 0.902 148 R CB 0.623 30.920 30.300 -0.005 0.000 1.073 148 R HN 0.471 nan 8.270 nan 0.000 0.457 149 L N 5.951 127.299 121.223 0.208 0.000 2.471 149 L HA 0.245 4.573 4.340 -0.021 0.000 0.263 149 L C -1.392 175.552 176.870 0.123 0.000 0.985 149 L CA -0.670 54.303 54.840 0.223 0.000 0.868 149 L CB 0.969 43.249 42.059 0.370 0.000 1.203 149 L HN 0.632 nan 8.230 nan 0.000 0.429 150 Y N 4.626 124.817 120.300 -0.182 0.000 2.881 150 Y HA 0.313 4.850 4.550 -0.021 0.000 0.335 150 Y C 0.096 175.809 175.900 -0.311 0.000 1.263 150 Y CA 1.010 58.759 58.100 -0.585 0.000 1.572 150 Y CB 0.408 38.592 38.460 -0.459 0.000 1.237 150 Y HN 0.806 nan 8.280 nan 0.000 0.568 151 A N 5.771 128.170 122.820 -0.701 0.000 2.465 151 A HA 0.295 4.603 4.320 -0.021 0.000 0.292 151 A C -0.123 177.333 177.584 -0.212 0.000 1.041 151 A CA -0.920 50.960 52.037 -0.260 0.000 0.718 151 A CB 0.833 19.828 19.000 -0.008 0.000 1.266 151 A HN 0.806 nan 8.150 nan 0.000 0.403 152 N N 1.180 119.779 118.700 -0.169 0.000 2.244 152 N HA -0.136 4.591 4.740 -0.021 0.000 0.183 152 N C 1.937 177.471 175.510 0.042 0.000 1.016 152 N CA 1.806 54.817 53.050 -0.065 0.000 0.866 152 N CB -0.070 38.388 38.487 -0.048 0.000 0.980 152 N HN 0.822 nan 8.380 nan 0.000 0.430 153 S N -0.957 114.795 115.700 0.088 0.000 2.515 153 S HA 0.044 4.502 4.470 -0.021 0.000 0.231 153 S C 1.999 176.765 174.600 0.276 0.000 0.987 153 S CA 0.809 59.152 58.200 0.238 0.000 0.936 153 S CB 0.019 63.394 63.200 0.292 0.000 0.766 153 S HN 0.188 nan 8.310 nan 0.000 0.528 154 S N 1.263 117.063 115.700 0.166 0.000 2.324 154 S HA 0.249 4.706 4.470 -0.021 0.000 0.210 154 S C 1.634 176.319 174.600 0.141 0.000 1.027 154 S CA 0.453 58.747 58.200 0.156 0.000 0.945 154 S CB -0.588 62.718 63.200 0.177 0.000 0.908 154 S HN 0.545 nan 8.310 nan 0.000 0.496 155 I N 1.300 121.954 120.570 0.140 0.000 2.454 155 I HA -0.032 4.125 4.170 -0.021 0.000 0.254 155 I C 2.115 178.311 176.117 0.133 0.000 1.156 155 I CA 1.241 62.611 61.300 0.117 0.000 1.433 155 I CB -0.549 37.512 38.000 0.101 0.000 1.082 155 I HN 0.492 nan 8.210 nan 0.000 0.432 156 G N 0.797 109.641 108.800 0.073 0.000 2.418 156 G HA2 -0.281 3.667 3.960 -0.021 0.000 0.217 156 G HA3 -0.281 3.667 3.960 -0.021 0.000 0.217 156 G C 1.534 176.400 174.900 -0.057 0.000 1.158 156 G CA 0.784 45.871 45.100 -0.022 0.000 0.771 156 G HN 0.379 nan 8.290 nan 0.000 0.545 157 L N -0.197 121.037 121.223 0.017 0.000 2.093 157 L HA 0.157 4.484 4.340 -0.021 0.000 0.208 157 L C 2.424 179.244 176.870 -0.084 0.000 1.085 157 L CA 1.464 56.251 54.840 -0.089 0.000 0.755 157 L CB -0.707 41.248 42.059 -0.173 0.000 0.904 157 L HN 0.233 nan 8.230 nan 0.000 0.435 158 F N 0.388 120.275 119.950 -0.105 0.000 2.120 158 F HA -0.116 4.398 4.527 -0.021 0.000 0.300 158 F C 2.138 177.877 175.800 -0.102 0.000 1.095 158 F CA 1.855 59.797 58.000 -0.097 0.000 1.249 158 F CB -0.969 37.988 39.000 -0.071 0.000 0.995 158 F HN 0.118 nan 8.300 nan 0.000 0.480 159 G N -0.350 108.342 108.800 -0.179 0.000 2.418 159 G HA2 -0.207 3.740 3.960 -0.021 0.000 0.217 159 G HA3 -0.207 3.740 3.960 -0.021 0.000 0.217 159 G C 1.813 176.564 174.900 -0.249 0.000 1.158 159 G CA 0.843 45.818 45.100 -0.209 0.000 0.771 159 G HN 0.644 nan 8.290 nan 0.000 0.545 160 A N 0.392 123.014 122.820 -0.330 0.000 1.930 160 A HA 0.151 4.458 4.320 -0.021 0.000 0.217 160 A C 2.418 179.824 177.584 -0.297 0.000 1.175 160 A CA 1.185 53.042 52.037 -0.300 0.000 0.627 160 A CB -0.308 18.486 19.000 -0.344 0.000 0.815 160 A HN 0.357 nan 8.150 nan 0.000 0.443 161 L N -1.086 119.924 121.223 -0.354 0.000 2.131 161 L HA -0.059 4.268 4.340 -0.021 0.000 0.206 161 L C 3.021 179.626 176.870 -0.442 0.000 1.087 161 L CA 0.786 55.414 54.840 -0.353 0.000 0.767 161 L CB -0.600 41.290 42.059 -0.281 0.000 0.917 161 L HN 0.402 nan 8.230 nan 0.000 0.441 162 A N 0.441 122.914 122.820 -0.579 0.000 1.978 162 A HA -0.165 4.143 4.320 -0.021 0.000 0.220 162 A C 2.118 179.481 177.584 -0.368 0.000 1.170 162 A CA 1.996 53.662 52.037 -0.618 0.000 0.636 162 A CB -0.756 17.728 19.000 -0.859 0.000 0.810 162 A HN 0.365 nan 8.150 nan 0.000 0.448 163 V N -4.203 115.561 119.914 -0.250 0.000 3.649 163 V HA 0.100 4.207 4.120 -0.021 0.000 0.275 163 V C 1.626 177.643 176.094 -0.130 0.000 1.281 163 V CA 0.781 62.985 62.300 -0.161 0.000 1.143 163 V CB -0.338 31.425 31.823 -0.100 0.000 0.892 163 V HN 0.210 nan 8.190 nan 0.000 0.441 164 K N 1.651 121.965 120.400 -0.143 0.000 2.026 164 K HA -0.010 4.298 4.320 -0.021 0.000 0.208 164 K C 0.214 176.798 176.600 -0.027 0.000 1.048 164 K CA 1.842 58.083 56.287 -0.078 0.000 0.929 164 K CB -1.953 30.518 32.500 -0.049 0.000 0.713 164 K HN 0.459 nan 8.250 nan 0.000 0.439 165 P HA -0.132 nan 4.420 nan 0.000 0.216 165 P C 1.518 178.812 177.300 -0.010 0.000 1.150 165 P CA 1.690 64.808 63.100 0.029 0.000 0.837 165 P CB -0.121 31.615 31.700 0.060 0.000 0.786 166 S N -1.300 114.375 115.700 -0.041 0.000 2.419 166 S HA -0.039 4.419 4.470 -0.021 0.000 0.233 166 S C 1.930 176.504 174.600 -0.043 0.000 1.016 166 S CA 1.321 59.492 58.200 -0.048 0.000 0.974 166 S CB -1.648 61.508 63.200 -0.074 0.000 0.786 166 S HN 0.322 nan 8.310 nan 0.000 0.492 167 G N 0.595 109.369 108.800 -0.043 0.000 2.184 167 G HA2 -0.245 3.703 3.960 -0.021 0.000 0.264 167 G HA3 -0.245 3.703 3.960 -0.021 0.000 0.264 167 G C 0.006 174.877 174.900 -0.048 0.000 0.975 167 G CA 0.522 45.599 45.100 -0.039 0.000 0.642 167 G HN 0.592 nan 8.290 nan 0.000 0.536 168 L N 1.641 122.826 121.223 -0.062 0.000 2.399 168 L HA 0.552 4.880 4.340 -0.021 0.000 0.266 168 L C 1.549 178.379 176.870 -0.066 0.000 1.114 168 L CA -0.193 54.605 54.840 -0.070 0.000 0.804 168 L CB 1.275 43.276 42.059 -0.096 0.000 1.146 168 L HN 0.410 nan 8.230 nan 0.000 0.451 169 S N 0.698 116.364 115.700 -0.056 0.000 2.589 169 S HA 0.007 4.465 4.470 -0.021 0.000 0.265 169 S C 0.892 175.475 174.600 -0.028 0.000 1.342 169 S CA -0.346 57.837 58.200 -0.028 0.000 1.005 169 S CB 0.424 63.614 63.200 -0.018 0.000 0.909 169 S HN 0.542 nan 8.310 nan 0.000 0.555 170 F N 1.272 121.144 119.950 -0.130 0.000 2.091 170 F HA -0.126 4.389 4.527 -0.021 0.000 0.299 170 F C 2.514 178.218 175.800 -0.159 0.000 1.103 170 F CA 2.330 60.240 58.000 -0.150 0.000 1.228 170 F CB -0.529 38.386 39.000 -0.141 0.000 0.984 170 F HN 0.952 nan 8.300 nan 0.000 0.477 171 E N -0.523 119.645 120.200 -0.053 0.000 2.058 171 E HA -0.265 4.072 4.350 -0.021 0.000 0.194 171 E C 2.256 178.717 176.600 -0.231 0.000 0.997 171 E CA 1.385 57.698 56.400 -0.144 0.000 0.801 171 E CB -0.228 29.472 29.700 -0.000 0.000 0.746 171 E HN 0.444 nan 8.360 nan 0.000 0.450 172 Q N -0.084 119.619 119.800 -0.161 0.000 2.084 172 Q HA -0.167 4.160 4.340 -0.021 0.000 0.202 172 Q C 2.138 178.003 176.000 -0.226 0.000 0.978 172 Q CA 1.449 57.159 55.803 -0.154 0.000 0.844 172 Q CB -0.303 28.376 28.738 -0.100 0.000 0.898 172 Q HN 0.399 nan 8.270 nan 0.000 0.426 173 A N 0.580 123.232 122.820 -0.280 0.000 1.877 173 A HA -0.216 4.091 4.320 -0.021 0.000 0.216 173 A C 2.128 179.446 177.584 -0.443 0.000 1.186 173 A CA 1.824 53.671 52.037 -0.317 0.000 0.620 173 A CB -0.526 18.285 19.000 -0.315 0.000 0.822 173 A HN 0.344 nan 8.150 nan 0.000 0.443 174 M N -0.085 119.107 119.600 -0.681 0.000 2.080 174 M HA -0.223 4.244 4.480 -0.021 0.000 0.260 174 M C 2.191 177.918 176.300 -0.954 0.000 1.068 174 M CA 2.086 56.834 55.300 -0.920 0.000 1.109 174 M CB -0.650 31.217 32.600 -1.223 0.000 1.342 174 M HN 0.542 nan 8.290 nan 0.000 0.405 175 Q N -1.144 118.247 119.800 -0.682 0.000 2.030 175 Q HA -0.191 4.136 4.340 -0.021 0.000 0.204 175 Q C 1.981 177.854 176.000 -0.213 0.000 0.986 175 Q CA 2.509 58.104 55.803 -0.347 0.000 0.843 175 Q CB -0.582 28.085 28.738 -0.118 0.000 0.904 175 Q HN 0.785 nan 8.270 nan 0.000 0.420 176 T N -1.856 112.579 114.554 -0.198 0.000 2.985 176 T HA -0.009 4.328 4.350 -0.021 0.000 0.266 176 T C 1.675 176.305 174.700 -0.116 0.000 1.076 176 T CA 0.664 62.690 62.100 -0.124 0.000 1.135 176 T CB 0.027 68.833 68.868 -0.104 0.000 0.890 176 T HN 0.155 nan 8.240 nan 0.000 0.480 177 R N -0.184 120.216 120.500 -0.165 0.000 2.282 177 R HA 0.406 4.733 4.340 -0.021 0.000 0.195 177 R C 1.538 177.791 176.300 -0.078 0.000 0.909 177 R CA 0.189 56.219 56.100 -0.117 0.000 1.039 177 R CB 0.482 30.703 30.300 -0.132 0.000 1.015 177 R HN 0.292 nan 8.270 nan 0.000 0.513 178 V N -0.925 118.912 119.914 -0.127 0.000 3.134 178 V HA 0.037 4.144 4.120 -0.021 0.000 0.222 178 V C 1.367 177.537 176.094 0.127 0.000 1.247 178 V CA 0.448 62.749 62.300 0.003 0.000 1.281 178 V CB -0.314 31.483 31.823 -0.044 0.000 1.169 178 V HN -0.037 nan 8.190 nan 0.000 0.512 179 F N 1.593 121.484 119.950 -0.098 0.000 2.051 179 F HA -0.161 4.353 4.527 -0.021 0.000 0.296 179 F C 2.648 178.376 175.800 -0.120 0.000 1.122 179 F CA 1.615 59.519 58.000 -0.159 0.000 1.201 179 F CB -1.329 37.490 39.000 -0.302 0.000 0.978 179 F HN 0.188 nan 8.300 nan 0.000 0.472 180 Q N -0.153 119.698 119.800 0.084 0.000 2.061 180 Q HA -0.172 4.156 4.340 -0.021 0.000 0.204 180 Q C -0.290 175.722 176.000 0.021 0.000 0.984 180 Q CA 1.980 57.793 55.803 0.016 0.000 0.846 180 Q CB -1.582 27.148 28.738 -0.012 0.000 0.902 180 Q HN 0.286 nan 8.270 nan 0.000 0.421 181 P HA -0.144 nan 4.420 nan 0.000 0.218 181 P C 0.625 177.957 177.300 0.053 0.000 1.148 181 P CA 1.211 64.332 63.100 0.033 0.000 0.822 181 P CB 0.051 31.772 31.700 0.035 0.000 0.784 182 L N -1.295 119.983 121.223 0.092 0.000 2.611 182 L HA 0.175 4.502 4.340 -0.021 0.000 0.229 182 L C 0.402 177.317 176.870 0.075 0.000 1.137 182 L CA 0.024 54.931 54.840 0.112 0.000 0.901 182 L CB -0.580 41.611 42.059 0.219 0.000 1.098 182 L HN -0.061 nan 8.230 nan 0.000 0.456 183 K N 0.838 121.260 120.400 0.036 0.000 3.071 183 K HA -0.171 4.137 4.320 -0.021 0.000 0.265 183 K C -0.283 176.297 176.600 -0.033 0.000 1.060 183 K CA 0.493 56.778 56.287 -0.003 0.000 0.767 183 K CB -1.911 30.593 32.500 0.006 0.000 1.241 183 K HN 0.355 nan 8.250 nan 0.000 0.486 184 L N 1.315 122.499 121.223 -0.066 0.000 2.389 184 L HA 0.160 4.488 4.340 -0.021 0.000 0.265 184 L C 0.989 177.622 176.870 -0.396 0.000 1.167 184 L CA -0.479 54.244 54.840 -0.195 0.000 1.045 184 L CB 0.139 42.062 42.059 -0.226 0.000 1.351 184 L HN 0.123 nan 8.230 nan 0.000 0.419 185 N N 0.070 118.568 118.700 -0.337 0.000 2.336 185 N HA 0.007 4.735 4.740 -0.021 0.000 0.189 185 N C 0.252 175.201 175.510 -0.935 0.000 1.113 185 N CA 0.414 53.151 53.050 -0.521 0.000 0.858 185 N CB 0.270 38.562 38.487 -0.325 0.000 0.970 185 N HN 0.570 nan 8.380 nan 0.000 0.471 186 H N -1.318 117.394 119.070 -0.597 0.000 2.651 186 H HA 0.306 4.849 4.556 -0.021 0.000 0.241 186 H C -0.661 174.101 175.328 -0.943 0.000 1.225 186 H CA -0.124 55.587 56.048 -0.561 0.000 0.942 186 H CB 0.544 30.214 29.762 -0.154 0.000 1.996 186 H HN -0.179 nan 8.280 nan 0.000 0.600 187 T N 0.291 113.933 114.554 -1.520 0.000 2.848 187 T HA 0.397 4.734 4.350 -0.021 0.000 0.285 187 T C -1.108 172.523 174.700 -1.783 0.000 0.995 187 T CA -0.619 60.597 62.100 -1.473 0.000 0.970 187 T CB 1.272 69.243 68.868 -1.494 0.000 0.976 187 T HN 0.269 nan 8.240 nan 0.000 0.441 188 W N 1.671 122.594 121.300 -0.629 0.000 3.217 188 W HA 0.558 5.206 4.660 -0.019 0.000 0.323 188 W C 0.431 176.827 176.519 -0.204 0.000 1.216 188 W CA -0.850 56.304 57.345 -0.317 0.000 1.194 188 W CB 1.062 30.343 29.460 -0.297 0.000 1.397 188 W HN 0.482 nan 8.180 nan 0.000 0.537 189 I N 1.440 122.134 120.570 0.207 0.000 2.731 189 I HA -0.017 4.141 4.170 -0.021 0.000 0.260 189 I C 0.360 176.497 176.117 0.033 0.000 1.138 189 I CA 0.796 62.157 61.300 0.101 0.000 1.461 189 I CB -0.014 38.068 38.000 0.136 0.000 1.128 189 I HN 0.289 nan 8.210 nan 0.000 0.438 190 N N 1.081 119.807 118.700 0.043 0.000 2.443 190 N HA 0.260 4.988 4.740 -0.021 0.000 0.269 190 N C -0.898 174.508 175.510 -0.173 0.000 0.985 190 N CA -0.260 52.753 53.050 -0.061 0.000 0.921 190 N CB 2.699 41.158 38.487 -0.046 0.000 1.195 190 N HN -0.218 nan 8.380 nan 0.000 0.492 191 V N 4.441 124.168 119.914 -0.311 0.000 2.479 191 V HA 0.140 4.247 4.120 -0.021 0.000 0.281 191 V C -1.727 174.046 176.094 -0.535 0.000 1.031 191 V CA -0.921 61.043 62.300 -0.560 0.000 1.038 191 V CB 0.275 31.699 31.823 -0.666 0.000 0.981 191 V HN 0.490 nan 8.190 nan 0.000 0.478 192 P HA 0.271 nan 4.420 nan 0.000 0.274 192 P C -2.163 174.906 177.300 -0.385 0.000 1.237 192 P CA -1.750 61.023 63.100 -0.546 0.000 0.793 192 P CB 0.186 31.460 31.700 -0.711 0.000 0.977 193 P HA -0.194 nan 4.420 nan 0.000 0.218 193 P C 1.251 178.463 177.300 -0.147 0.000 1.148 193 P CA 1.817 64.823 63.100 -0.156 0.000 0.822 193 P CB -0.352 31.284 31.700 -0.107 0.000 0.784 194 A N 0.051 122.765 122.820 -0.177 0.000 2.024 194 A HA -0.196 4.111 4.320 -0.021 0.000 0.220 194 A C 1.819 179.330 177.584 -0.121 0.000 1.164 194 A CA 1.555 53.513 52.037 -0.131 0.000 0.643 194 A CB -0.735 18.186 19.000 -0.132 0.000 0.806 194 A HN 0.145 nan 8.150 nan 0.000 0.451 195 E N -0.444 119.630 120.200 -0.210 0.000 2.481 195 E HA 0.028 4.366 4.350 -0.021 0.000 0.198 195 E C 1.211 177.748 176.600 -0.105 0.000 1.027 195 E CA 0.095 56.400 56.400 -0.158 0.000 0.900 195 E CB -0.106 29.407 29.700 -0.311 0.000 0.993 195 E HN 0.746 nan 8.360 nan 0.000 0.482 196 E N 1.604 121.748 120.200 -0.094 0.000 2.153 196 E HA -0.199 4.139 4.350 -0.021 0.000 0.194 196 E C 1.950 178.568 176.600 0.030 0.000 0.988 196 E CA 1.137 57.527 56.400 -0.017 0.000 0.811 196 E CB -0.134 29.558 29.700 -0.014 0.000 0.746 196 E HN 0.283 nan 8.360 nan 0.000 0.466 197 K N 0.548 120.961 120.400 0.021 0.000 2.218 197 K HA -0.143 4.164 4.320 -0.021 0.000 0.205 197 K C 1.335 177.967 176.600 0.053 0.000 1.046 197 K CA 1.369 57.682 56.287 0.043 0.000 0.933 197 K CB -0.042 32.477 32.500 0.032 0.000 0.728 197 K HN -0.020 nan 8.250 nan 0.000 0.454 198 N N -0.316 118.411 118.700 0.046 0.000 2.236 198 N HA -0.035 4.692 4.740 -0.021 0.000 0.196 198 N C -0.831 174.725 175.510 0.077 0.000 1.114 198 N CA -0.027 53.053 53.050 0.049 0.000 0.859 198 N CB 0.236 38.745 38.487 0.036 0.000 0.982 198 N HN 0.179 nan 8.380 nan 0.000 0.493 199 Y N 2.808 123.042 120.300 -0.109 0.000 2.539 199 Y HA 0.421 4.961 4.550 -0.016 0.000 0.352 199 Y C 0.199 176.019 175.900 -0.132 0.000 1.004 199 Y CA -1.773 56.219 58.100 -0.180 0.000 1.278 199 Y CB -0.549 37.724 38.460 -0.311 0.000 1.136 199 Y HN -0.039 nan 8.280 nan 0.000 0.528 200 A N 5.913 128.798 122.820 0.108 0.000 2.466 200 A HA 0.105 4.412 4.320 -0.021 0.000 0.238 200 A C -0.522 177.112 177.584 0.082 0.000 1.074 200 A CA -0.292 51.788 52.037 0.070 0.000 0.774 200 A CB 0.095 19.073 19.000 -0.038 0.000 1.015 200 A HN 0.873 nan 8.150 nan 0.000 0.498 201 W N 0.691 122.005 121.300 0.023 0.000 2.261 201 W HA 0.471 5.128 4.660 -0.006 0.000 0.323 201 W C 0.964 177.192 176.519 -0.485 0.000 1.243 201 W CA 0.589 57.737 57.345 -0.328 0.000 1.210 201 W CB 0.981 30.104 29.460 -0.561 0.000 1.149 201 W HN 0.940 nan 8.180 nan 0.000 0.562 202 G N 1.457 110.069 108.800 -0.313 0.000 2.507 202 G HA2 0.439 4.387 3.960 -0.021 0.000 0.271 202 G HA3 0.439 4.387 3.960 -0.021 0.000 0.271 202 G C -2.068 172.434 174.900 -0.663 0.000 1.189 202 G CA -0.448 44.204 45.100 -0.747 0.000 0.859 202 G HN 0.433 nan 8.290 nan 0.000 0.542 203 Y N -0.253 119.955 120.300 -0.153 0.000 2.326 203 Y HA 0.518 5.054 4.550 -0.023 0.000 0.329 203 Y C 0.432 176.325 175.900 -0.013 0.000 0.973 203 Y CA -0.777 57.291 58.100 -0.054 0.000 1.162 203 Y CB 2.180 40.613 38.460 -0.046 0.000 1.147 203 Y HN 0.472 nan 8.280 nan 0.000 0.456 204 R N 2.753 123.313 120.500 0.100 0.000 2.451 204 R HA 0.301 4.628 4.340 -0.021 0.000 0.307 204 R C -0.547 175.798 176.300 0.076 0.000 0.965 204 R CA -0.380 55.772 56.100 0.087 0.000 0.865 204 R CB 0.703 31.044 30.300 0.067 0.000 1.174 204 R HN 0.915 nan 8.270 nan 0.000 0.455 205 E N 2.592 122.836 120.200 0.073 0.000 2.440 205 E HA -0.284 4.054 4.350 -0.021 0.000 0.246 205 E C 0.574 177.205 176.600 0.052 0.000 1.165 205 E CA 0.767 57.198 56.400 0.052 0.000 0.726 205 E CB -1.078 28.644 29.700 0.037 0.000 1.271 205 E HN 1.185 nan 8.360 nan 0.000 0.397 206 G N -0.212 108.639 108.800 0.085 0.000 2.225 206 G HA2 -0.367 3.581 3.960 -0.021 0.000 0.254 206 G HA3 -0.367 3.581 3.960 -0.021 0.000 0.254 206 G C 0.226 175.211 174.900 0.142 0.000 0.988 206 G CA 0.616 45.770 45.100 0.090 0.000 0.625 206 G HN 0.249 nan 8.290 nan 0.000 0.527 207 K N 1.129 121.585 120.400 0.092 0.000 2.234 207 K HA 0.639 4.946 4.320 -0.021 0.000 0.282 207 K C 0.612 177.156 176.600 -0.093 0.000 1.039 207 K CA 0.101 56.392 56.287 0.007 0.000 0.928 207 K CB 1.500 33.985 32.500 -0.026 0.000 1.039 207 K HN 0.488 nan 8.250 nan 0.000 0.470 208 A N 2.840 125.496 122.820 -0.274 0.000 2.491 208 A HA 0.284 4.592 4.320 -0.021 0.000 0.261 208 A C 0.010 177.393 177.584 -0.336 0.000 1.101 208 A CA -0.337 51.322 52.037 -0.630 0.000 0.772 208 A CB -0.353 18.083 19.000 -0.940 0.000 1.043 208 A HN 0.533 nan 8.150 nan 0.000 0.501 209 V N 1.238 121.079 119.914 -0.122 0.000 2.888 209 V HA 0.674 4.782 4.120 -0.021 0.000 0.309 209 V C -0.717 175.476 176.094 0.165 0.000 1.114 209 V CA -0.825 61.523 62.300 0.081 0.000 0.940 209 V CB 1.255 33.112 31.823 0.057 0.000 1.021 209 V HN 0.924 nan 8.190 nan 0.000 0.426 210 H N 1.116 120.313 119.070 0.212 0.000 2.569 210 H HA 0.674 5.219 4.556 -0.017 0.000 0.357 210 H C -0.304 175.094 175.328 0.118 0.000 1.153 210 H CA -0.989 55.097 56.048 0.063 0.000 1.193 210 H CB 2.281 31.912 29.762 -0.219 0.000 1.602 210 H HN 0.807 nan 8.280 nan 0.000 0.523 211 V N 2.160 122.236 119.914 0.270 0.000 2.788 211 V HA -0.042 4.065 4.120 -0.021 0.000 0.307 211 V C 0.078 176.250 176.094 0.130 0.000 1.069 211 V CA 0.793 63.197 62.300 0.173 0.000 1.173 211 V CB 1.159 33.058 31.823 0.127 0.000 0.925 211 V HN 0.714 nan 8.190 nan 0.000 0.492 212 S N 7.834 123.593 115.700 0.098 0.000 2.532 212 S HA 0.545 5.003 4.470 -0.021 0.000 0.256 212 S C -2.150 172.477 174.600 0.044 0.000 1.298 212 S CA -1.238 57.004 58.200 0.071 0.000 1.166 212 S CB 0.654 63.896 63.200 0.069 0.000 1.022 212 S HN 0.868 nan 8.310 nan 0.000 0.480 213 P HA 0.317 nan 4.420 nan 0.000 0.271 213 P C 0.473 177.773 177.300 -0.001 0.000 1.220 213 P CA -0.110 62.997 63.100 0.012 0.000 0.768 213 P CB 0.798 32.500 31.700 0.003 0.000 0.848 214 G N 1.603 110.396 108.800 -0.011 0.000 2.583 214 G HA2 0.523 4.470 3.960 -0.021 0.000 0.280 214 G HA3 0.523 4.470 3.960 -0.021 0.000 0.280 214 G C -0.554 174.323 174.900 -0.038 0.000 1.376 214 G CA -0.616 44.468 45.100 -0.026 0.000 1.043 214 G HN 0.672 nan 8.290 nan 0.000 0.538 215 A N -1.073 121.719 122.820 -0.048 0.000 2.566 215 A HA 0.391 4.699 4.320 -0.021 0.000 0.245 215 A C 1.250 178.804 177.584 -0.049 0.000 1.056 215 A CA 0.582 52.593 52.037 -0.045 0.000 0.757 215 A CB -0.622 18.355 19.000 -0.038 0.000 0.979 215 A HN 1.487 nan 8.150 nan 0.000 0.508 216 L N 0.552 121.734 121.223 -0.067 0.000 4.884 216 L HA -0.296 4.032 4.340 -0.021 0.000 0.430 216 L C 0.765 177.571 176.870 -0.107 0.000 1.087 216 L CA 0.802 55.580 54.840 -0.103 0.000 1.033 216 L CB -1.545 40.493 42.059 -0.035 0.000 2.030 216 L HN 0.750 nan 8.230 nan 0.000 0.762 217 D N 0.307 120.662 120.400 -0.075 0.000 2.178 217 D HA -0.034 4.594 4.640 -0.021 0.000 0.202 217 D C 2.059 178.323 176.300 -0.061 0.000 0.974 217 D CA 1.400 55.370 54.000 -0.049 0.000 0.841 217 D CB 0.118 40.906 40.800 -0.020 0.000 0.953 217 D HN 0.598 nan 8.370 nan 0.000 0.478 218 A N 1.001 123.765 122.820 -0.093 0.000 1.883 218 A HA -0.215 4.092 4.320 -0.021 0.000 0.217 218 A C 2.085 179.580 177.584 -0.147 0.000 1.186 218 A CA 1.604 53.599 52.037 -0.070 0.000 0.624 218 A CB -0.446 18.526 19.000 -0.046 0.000 0.822 218 A HN 0.091 nan 8.150 nan 0.000 0.444 219 E N -0.321 119.615 120.200 -0.439 0.000 2.152 219 E HA 0.098 4.436 4.350 -0.021 0.000 0.192 219 E C 2.000 178.505 176.600 -0.159 0.000 0.983 219 E CA 1.217 57.234 56.400 -0.638 0.000 0.818 219 E CB -0.264 28.951 29.700 -0.808 0.000 0.758 219 E HN 0.589 nan 8.360 nan 0.000 0.467 220 A N -0.535 122.232 122.820 -0.088 0.000 2.095 220 A HA 0.379 4.686 4.320 -0.021 0.000 0.212 220 A C 1.657 179.268 177.584 0.044 0.000 1.162 220 A CA 0.905 52.941 52.037 -0.001 0.000 0.753 220 A CB 0.375 19.367 19.000 -0.014 0.000 0.840 220 A HN 0.259 nan 8.150 nan 0.000 0.468 221 G N -1.735 107.086 108.800 0.036 0.000 5.364 221 G HA2 0.367 4.314 3.960 -0.021 0.000 0.220 221 G HA3 0.367 4.314 3.960 -0.021 0.000 0.220 221 G C 0.661 175.585 174.900 0.041 0.000 0.838 221 G CA 0.680 45.816 45.100 0.059 0.000 0.727 221 G HN 0.644 nan 8.290 nan 0.000 0.303 222 G N 0.173 108.994 108.800 0.036 0.000 3.088 222 G HA2 0.370 4.317 3.960 -0.021 0.000 0.217 222 G HA3 0.370 4.317 3.960 -0.021 0.000 0.217 222 G C 0.351 175.240 174.900 -0.019 0.000 1.159 222 G CA 0.111 45.220 45.100 0.015 0.000 0.760 222 G HN 0.311 nan 8.290 nan 0.000 0.550 223 V N 0.730 120.617 119.914 -0.044 0.000 2.583 223 V HA 0.390 4.498 4.120 -0.021 0.000 0.287 223 V C -0.293 175.685 176.094 -0.193 0.000 1.051 223 V CA -0.397 61.806 62.300 -0.161 0.000 1.010 223 V CB 1.349 32.968 31.823 -0.342 0.000 0.988 223 V HN 0.130 nan 8.190 nan 0.000 0.478 224 K N 2.619 122.869 120.400 -0.249 0.000 2.270 224 K HA 0.774 5.081 4.320 -0.021 0.000 0.255 224 K C -0.513 175.933 176.600 -0.256 0.000 0.936 224 K CA -0.143 55.991 56.287 -0.254 0.000 0.809 224 K CB 1.992 34.260 32.500 -0.386 0.000 1.131 224 K HN 0.700 nan 8.250 nan 0.000 0.427 225 S N 0.358 115.971 115.700 -0.144 0.000 2.596 225 S HA 0.609 5.067 4.470 -0.021 0.000 0.270 225 S C -1.102 173.529 174.600 0.052 0.000 1.155 225 S CA -0.729 57.382 58.200 -0.147 0.000 0.827 225 S CB 1.015 64.086 63.200 -0.214 0.000 1.130 225 S HN 0.674 nan 8.310 nan 0.000 0.467 226 T N 0.347 114.919 114.554 0.031 0.000 2.912 226 T HA 0.510 4.848 4.350 -0.021 0.000 0.280 226 T C 1.264 176.028 174.700 0.106 0.000 0.989 226 T CA -0.554 61.611 62.100 0.109 0.000 0.995 226 T CB 0.757 69.630 68.868 0.007 0.000 1.077 226 T HN 0.426 nan 8.240 nan 0.000 0.531 227 I N 0.680 121.319 120.570 0.115 0.000 2.361 227 I HA -0.039 4.119 4.170 -0.021 0.000 0.251 227 I C 2.339 178.514 176.117 0.097 0.000 1.133 227 I CA 1.445 62.813 61.300 0.114 0.000 1.413 227 I CB -0.640 37.444 38.000 0.139 0.000 1.073 227 I HN 0.830 nan 8.210 nan 0.000 0.424 228 E N -0.036 120.100 120.200 -0.106 0.000 2.047 228 E HA -0.216 4.122 4.350 -0.021 0.000 0.191 228 E C 1.727 178.366 176.600 0.064 0.000 0.987 228 E CA 1.410 57.740 56.400 -0.117 0.000 0.799 228 E CB -0.135 29.395 29.700 -0.283 0.000 0.752 228 E HN 0.466 nan 8.360 nan 0.000 0.449 229 D N 0.138 120.553 120.400 0.026 0.000 2.144 229 D HA -0.133 4.495 4.640 -0.021 0.000 0.199 229 D C 1.830 178.221 176.300 0.150 0.000 0.984 229 D CA 0.960 54.986 54.000 0.043 0.000 0.834 229 D CB -0.018 40.736 40.800 -0.078 0.000 0.955 229 D HN 0.087 nan 8.370 nan 0.000 0.465 230 M N 0.289 119.993 119.600 0.173 0.000 2.175 230 M HA 0.007 4.475 4.480 -0.021 0.000 0.264 230 M C 2.245 178.714 176.300 0.283 0.000 1.063 230 M CA 0.652 56.118 55.300 0.277 0.000 1.119 230 M CB -1.061 31.683 32.600 0.241 0.000 1.377 230 M HN -0.025 nan 8.290 nan 0.000 0.415 231 A N 0.148 123.115 122.820 0.246 0.000 1.908 231 A HA -0.212 4.095 4.320 -0.021 0.000 0.218 231 A C 2.376 180.036 177.584 0.126 0.000 1.181 231 A CA 2.045 54.196 52.037 0.191 0.000 0.627 231 A CB -0.744 18.417 19.000 0.269 0.000 0.818 231 A HN 0.474 nan 8.150 nan 0.000 0.445 232 R N -1.405 119.189 120.500 0.157 0.000 2.096 232 R HA -0.172 4.155 4.340 -0.021 0.000 0.235 232 R C 2.146 178.546 176.300 0.166 0.000 1.127 232 R CA 1.526 57.699 56.100 0.121 0.000 0.968 232 R CB -0.409 29.965 30.300 0.122 0.000 0.861 232 R HN 0.824 nan 8.270 nan 0.000 0.440 233 W N 0.447 121.762 121.300 0.025 0.000 2.335 233 W HA -0.224 4.424 4.660 -0.020 0.000 0.311 233 W C 1.445 177.900 176.519 -0.106 0.000 1.213 233 W CA 1.358 58.706 57.345 0.005 0.000 1.274 233 W CB -0.068 29.436 29.460 0.074 0.000 1.148 233 W HN -0.004 nan 8.180 nan 0.000 0.498 234 V N 1.211 121.055 119.914 -0.116 0.000 2.343 234 V HA -0.347 3.761 4.120 -0.021 0.000 0.247 234 V C 2.371 178.144 176.094 -0.536 0.000 1.051 234 V CA 2.264 64.289 62.300 -0.457 0.000 1.036 234 V CB -1.119 30.564 31.823 -0.234 0.000 0.654 234 V HN 0.246 nan 8.190 nan 0.000 0.451 235 Q N -0.151 119.482 119.800 -0.279 0.000 2.096 235 Q HA -0.203 4.125 4.340 -0.021 0.000 0.204 235 Q C 2.497 178.324 176.000 -0.288 0.000 0.982 235 Q CA 2.077 57.733 55.803 -0.244 0.000 0.850 235 Q CB -0.276 28.387 28.738 -0.125 0.000 0.901 235 Q HN 0.616 nan 8.270 nan 0.000 0.422 236 S N 0.734 116.274 115.700 -0.268 0.000 2.383 236 S HA -0.081 4.377 4.470 -0.021 0.000 0.227 236 S C 1.529 175.879 174.600 -0.417 0.000 1.026 236 S CA 0.919 58.964 58.200 -0.258 0.000 0.981 236 S CB -0.173 62.944 63.200 -0.139 0.000 0.818 236 S HN 0.380 nan 8.310 nan 0.000 0.472 237 N N 1.201 119.483 118.700 -0.697 0.000 2.354 237 N HA 0.107 4.834 4.740 -0.021 0.000 0.179 237 N C 1.645 176.670 175.510 -0.808 0.000 1.021 237 N CA 0.542 53.088 53.050 -0.841 0.000 0.887 237 N CB -0.187 37.546 38.487 -1.256 0.000 0.974 237 N HN 0.327 nan 8.380 nan 0.000 0.437 238 L N 0.730 121.451 121.223 -0.836 0.000 2.046 238 L HA -0.077 4.251 4.340 -0.021 0.000 0.208 238 L C 0.759 177.459 176.870 -0.282 0.000 1.077 238 L CA 1.239 55.779 54.840 -0.501 0.000 0.747 238 L CB 0.017 41.827 42.059 -0.415 0.000 0.896 238 L HN -0.045 nan 8.230 nan 0.000 0.432 239 K N -0.457 119.788 120.400 -0.259 0.000 2.877 239 K HA 0.204 4.512 4.320 -0.021 0.000 0.176 239 K C -1.894 174.617 176.600 -0.149 0.000 1.075 239 K CA -1.215 54.970 56.287 -0.170 0.000 0.939 239 K CB 1.215 33.631 32.500 -0.139 0.000 1.237 239 K HN -0.052 nan 8.250 nan 0.000 0.607 240 P HA -0.125 nan 4.420 nan 0.000 0.222 240 P C 0.989 178.244 177.300 -0.075 0.000 1.147 240 P CA 0.845 63.876 63.100 -0.115 0.000 0.790 240 P CB 0.227 31.865 31.700 -0.104 0.000 0.780 241 L N -0.456 120.725 121.223 -0.070 0.000 2.465 241 L HA -0.042 4.285 4.340 -0.021 0.000 0.224 241 L C 1.437 178.279 176.870 -0.047 0.000 1.145 241 L CA 0.968 55.777 54.840 -0.052 0.000 0.834 241 L CB -0.816 41.214 42.059 -0.049 0.000 0.944 241 L HN -0.128 nan 8.230 nan 0.000 0.451 242 D N 0.095 120.461 120.400 -0.056 0.000 2.349 242 D HA 0.139 4.767 4.640 -0.021 0.000 0.224 242 D C 0.682 176.960 176.300 -0.036 0.000 1.029 242 D CA 0.498 54.470 54.000 -0.047 0.000 0.879 242 D CB 0.181 40.948 40.800 -0.056 0.000 0.906 242 D HN 0.235 nan 8.370 nan 0.000 0.528 243 I N 1.428 121.977 120.570 -0.035 0.000 2.441 243 I HA 0.030 4.188 4.170 -0.021 0.000 0.287 243 I C 1.400 177.510 176.117 -0.012 0.000 1.049 243 I CA -0.361 60.928 61.300 -0.019 0.000 1.381 243 I CB 0.975 38.967 38.000 -0.014 0.000 1.409 243 I HN -0.236 nan 8.210 nan 0.000 0.523 244 N N 3.543 122.239 118.700 -0.007 0.000 2.300 244 N HA -0.066 4.661 4.740 -0.021 0.000 0.179 244 N C 0.088 175.597 175.510 -0.003 0.000 1.016 244 N CA 0.766 53.813 53.050 -0.006 0.000 0.876 244 N CB 0.013 38.497 38.487 -0.005 0.000 0.979 244 N HN 0.543 nan 8.380 nan 0.000 0.432 245 E N 1.084 121.286 120.200 0.002 0.000 2.220 245 E HA 0.052 4.390 4.350 -0.021 0.000 0.272 245 E C 0.745 177.347 176.600 0.004 0.000 1.099 245 E CA 0.094 56.496 56.400 0.004 0.000 0.907 245 E CB 0.845 30.550 29.700 0.009 0.000 1.022 245 E HN 0.002 nan 8.360 nan 0.000 0.428 246 K N 1.015 121.416 120.400 0.001 0.000 2.057 246 K HA -0.146 4.161 4.320 -0.021 0.000 0.207 246 K C 1.980 178.584 176.600 0.007 0.000 1.049 246 K CA 1.819 58.107 56.287 0.002 0.000 0.931 246 K CB -0.268 32.232 32.500 -0.000 0.000 0.714 246 K HN 0.670 nan 8.250 nan 0.000 0.440 247 T N -0.606 113.953 114.554 0.008 0.000 2.867 247 T HA -0.083 4.255 4.350 -0.021 0.000 0.268 247 T C 1.750 176.464 174.700 0.024 0.000 1.057 247 T CA 0.813 62.922 62.100 0.014 0.000 1.136 247 T CB -0.268 68.606 68.868 0.008 0.000 0.874 247 T HN 0.034 nan 8.240 nan 0.000 0.466 248 L N 1.294 122.532 121.223 0.025 0.000 2.056 248 L HA 0.066 4.394 4.340 -0.021 0.000 0.207 248 L C 2.797 179.690 176.870 0.039 0.000 1.078 248 L CA 1.772 56.638 54.840 0.043 0.000 0.749 248 L CB -1.105 40.983 42.059 0.049 0.000 0.901 248 L HN 0.406 nan 8.230 nan 0.000 0.433 249 Q N -0.816 118.995 119.800 0.019 0.000 2.061 249 Q HA -0.288 4.040 4.340 -0.021 0.000 0.204 249 Q C 2.132 178.137 176.000 0.009 0.000 0.984 249 Q CA 2.358 58.163 55.803 0.003 0.000 0.846 249 Q CB -0.156 28.578 28.738 -0.007 0.000 0.902 249 Q HN 0.678 nan 8.270 nan 0.000 0.421 250 Q N -0.662 119.149 119.800 0.018 0.000 2.119 250 Q HA -0.091 4.237 4.340 -0.021 0.000 0.201 250 Q C 2.078 178.107 176.000 0.048 0.000 0.972 250 Q CA 1.115 56.934 55.803 0.025 0.000 0.847 250 Q CB -0.249 28.505 28.738 0.026 0.000 0.903 250 Q HN 0.571 nan 8.270 nan 0.000 0.433 251 G N 1.212 110.048 108.800 0.060 0.000 2.440 251 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.218 251 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.218 251 G C 1.413 176.381 174.900 0.114 0.000 1.154 251 G CA 0.732 45.888 45.100 0.093 0.000 0.767 251 G HN 0.228 nan 8.290 nan 0.000 0.552 252 I N 0.220 120.839 120.570 0.081 0.000 2.163 252 I HA -0.255 3.902 4.170 -0.021 0.000 0.243 252 I C 3.048 179.201 176.117 0.061 0.000 1.085 252 I CA 1.400 62.736 61.300 0.059 0.000 1.347 252 I CB -0.281 37.696 38.000 -0.037 0.000 1.044 252 I HN 0.230 nan 8.210 nan 0.000 0.408 253 Q N 0.348 120.168 119.800 0.034 0.000 2.084 253 Q HA -0.173 4.154 4.340 -0.021 0.000 0.202 253 Q C 2.375 178.413 176.000 0.063 0.000 0.978 253 Q CA 1.374 57.190 55.803 0.022 0.000 0.844 253 Q CB -0.129 28.610 28.738 0.001 0.000 0.898 253 Q HN 0.527 nan 8.270 nan 0.000 0.426 254 L N -0.150 121.134 121.223 0.102 0.000 2.131 254 L HA -0.151 4.177 4.340 -0.021 0.000 0.210 254 L C 2.328 179.357 176.870 0.264 0.000 1.092 254 L CA 0.823 55.762 54.840 0.166 0.000 0.759 254 L CB -0.455 41.708 42.059 0.173 0.000 0.903 254 L HN 0.218 nan 8.230 nan 0.000 0.435 255 A N -0.916 122.055 122.820 0.252 0.000 2.067 255 A HA -0.133 4.174 4.320 -0.021 0.000 0.217 255 A C 2.036 179.853 177.584 0.388 0.000 1.156 255 A CA 0.829 53.069 52.037 0.338 0.000 0.683 255 A CB -0.177 19.045 19.000 0.370 0.000 0.808 255 A HN 0.450 nan 8.150 nan 0.000 0.455 256 Q N 0.240 120.186 119.800 0.243 0.000 2.320 256 Q HA 0.171 4.498 4.340 -0.021 0.000 0.201 256 Q C -0.133 175.898 176.000 0.051 0.000 0.910 256 Q CA -0.295 55.584 55.803 0.128 0.000 0.946 256 Q CB 0.285 29.018 28.738 -0.008 0.000 1.062 256 Q HN 0.492 nan 8.270 nan 0.000 0.503 257 S N 0.938 116.662 115.700 0.040 0.000 2.585 257 S HA 0.213 4.670 4.470 -0.021 0.000 0.273 257 S C 0.058 174.495 174.600 -0.272 0.000 1.339 257 S CA -0.208 57.863 58.200 -0.215 0.000 1.028 257 S CB 0.587 63.519 63.200 -0.447 0.000 0.906 257 S HN 0.235 nan 8.310 nan 0.000 0.528 258 R N 1.566 121.868 120.500 -0.330 0.000 2.198 258 R HA 0.240 4.567 4.340 -0.021 0.000 0.339 258 R C -0.358 175.772 176.300 -0.284 0.000 1.020 258 R CA -0.118 55.892 56.100 -0.150 0.000 0.864 258 R CB 0.343 30.549 30.300 -0.158 0.000 1.105 258 R HN 0.691 nan 8.270 nan 0.000 0.463 259 Y N 0.649 120.946 120.300 -0.005 0.000 2.479 259 Y HA 0.143 4.681 4.550 -0.020 0.000 0.283 259 Y C 0.149 175.706 175.900 -0.571 0.000 1.109 259 Y CA 0.317 58.234 58.100 -0.305 0.000 1.239 259 Y CB 0.558 38.847 38.460 -0.284 0.000 1.108 259 Y HN 0.467 nan 8.280 nan 0.000 0.548 260 W N -0.357 121.114 121.300 0.286 0.000 3.167 260 W HA 0.543 5.190 4.660 -0.020 0.000 0.324 260 W C -0.957 175.665 176.519 0.172 0.000 1.230 260 W CA -0.958 56.509 57.345 0.203 0.000 1.184 260 W CB 1.190 30.757 29.460 0.179 0.000 1.414 260 W HN -0.473 nan 8.180 nan 0.000 0.551 261 Q N 1.417 121.412 119.800 0.325 0.000 2.337 261 Q HA 0.605 4.932 4.340 -0.021 0.000 0.270 261 Q C -1.250 174.764 176.000 0.024 0.000 1.043 261 Q CA -0.458 55.358 55.803 0.022 0.000 0.794 261 Q CB 2.426 31.100 28.738 -0.106 0.000 1.281 261 Q HN 0.438 nan 8.270 nan 0.000 0.446 262 T N 2.611 117.133 114.554 -0.053 0.000 2.906 262 T HA 0.588 4.925 4.350 -0.021 0.000 0.302 262 T C 0.514 175.165 174.700 -0.083 0.000 1.002 262 T CA 0.732 62.809 62.100 -0.038 0.000 0.988 262 T CB 0.676 69.545 68.868 0.001 0.000 0.972 262 T HN 0.989 nan 8.240 nan 0.000 0.447 263 G N 5.208 113.959 108.800 -0.082 0.000 2.634 263 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.318 263 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.318 263 G C 0.497 175.317 174.900 -0.134 0.000 1.207 263 G CA 0.756 45.806 45.100 -0.084 0.000 0.987 263 G HN 0.692 nan 8.290 nan 0.000 0.547 264 D N 0.913 121.244 120.400 -0.115 0.000 2.349 264 D HA 0.173 4.801 4.640 -0.021 0.000 0.214 264 D C 1.174 177.379 176.300 -0.157 0.000 1.063 264 D CA 0.218 54.145 54.000 -0.121 0.000 0.847 264 D CB 0.218 40.985 40.800 -0.056 0.000 0.933 264 D HN 0.330 nan 8.370 nan 0.000 0.513 265 M N 0.678 120.177 119.600 -0.167 0.000 2.423 265 M HA 0.270 4.737 4.480 -0.021 0.000 0.335 265 M C -1.565 174.619 176.300 -0.193 0.000 1.177 265 M CA -0.467 54.806 55.300 -0.046 0.000 1.038 265 M CB 1.450 34.106 32.600 0.094 0.000 1.641 265 M HN -0.228 nan 8.290 nan 0.000 0.455 266 Y N 1.883 122.295 120.300 0.187 0.000 2.364 266 Y HA 0.366 4.904 4.550 -0.021 0.000 0.340 266 Y C -0.234 175.828 175.900 0.270 0.000 0.975 266 Y CA -0.642 57.581 58.100 0.204 0.000 1.089 266 Y CB 1.581 40.126 38.460 0.142 0.000 1.192 266 Y HN 0.574 nan 8.280 nan 0.000 0.454 267 Q N 2.087 122.168 119.800 0.469 0.000 2.296 267 Q HA 0.539 4.867 4.340 -0.021 0.000 0.257 267 Q C 0.034 176.335 176.000 0.502 0.000 0.942 267 Q CA -0.178 55.907 55.803 0.471 0.000 0.939 267 Q CB 1.108 30.147 28.738 0.501 0.000 1.198 267 Q HN 0.890 nan 8.270 nan 0.000 0.429 268 G N 2.826 111.893 108.800 0.446 0.000 2.641 268 G HA2 0.484 4.431 3.960 -0.021 0.000 0.239 268 G HA3 0.484 4.431 3.960 -0.021 0.000 0.239 268 G C -0.912 174.158 174.900 0.283 0.000 1.402 268 G CA -0.843 44.542 45.100 0.476 0.000 1.046 268 G HN 0.608 nan 8.290 nan 0.000 0.565 269 L N 1.075 122.435 121.223 0.228 0.000 2.270 269 L HA 0.456 4.784 4.340 -0.021 0.000 0.286 269 L C 1.400 178.319 176.870 0.082 0.000 1.059 269 L CA 0.386 55.233 54.840 0.010 0.000 0.839 269 L CB 0.476 42.520 42.059 -0.024 0.000 1.221 269 L HN 1.032 nan 8.230 nan 0.000 0.431 270 G N 2.147 110.971 108.800 0.039 0.000 4.039 270 G HA2 -0.312 3.636 3.960 -0.021 0.000 0.220 270 G HA3 -0.312 3.636 3.960 -0.021 0.000 0.220 270 G C 0.056 175.018 174.900 0.103 0.000 1.391 270 G CA -0.106 45.020 45.100 0.043 0.000 0.920 270 G HN 0.537 nan 8.290 nan 0.000 0.599 271 W N 2.486 123.911 121.300 0.209 0.000 2.209 271 W HA 0.526 5.174 4.660 -0.020 0.000 0.344 271 W C 0.856 177.514 176.519 0.231 0.000 1.285 271 W CA -0.026 57.435 57.345 0.194 0.000 1.267 271 W CB 0.326 29.873 29.460 0.145 0.000 1.167 271 W HN 0.372 nan 8.180 nan 0.000 0.574 272 E N 1.660 122.199 120.200 0.566 0.000 2.256 272 E HA 0.595 4.933 4.350 -0.021 0.000 0.267 272 E C -0.888 176.006 176.600 0.490 0.000 0.892 272 E CA -1.197 55.502 56.400 0.498 0.000 0.775 272 E CB 1.847 31.826 29.700 0.466 0.000 1.207 272 E HN 0.177 nan 8.360 nan 0.000 0.420 273 M N 1.861 121.703 119.600 0.405 0.000 2.501 273 M HA 0.454 4.922 4.480 -0.021 0.000 0.293 273 M C -1.596 174.925 176.300 0.368 0.000 1.192 273 M CA -0.375 55.104 55.300 0.298 0.000 0.886 273 M CB 1.767 34.474 32.600 0.179 0.000 1.710 273 M HN 0.303 nan 8.290 nan 0.000 0.457 274 L N 0.597 122.003 121.223 0.306 0.000 2.354 274 L HA 0.566 4.893 4.340 -0.021 0.000 0.264 274 L C -0.615 176.427 176.870 0.287 0.000 1.008 274 L CA -0.696 54.333 54.840 0.314 0.000 0.819 274 L CB 1.658 43.819 42.059 0.171 0.000 1.339 274 L HN 0.547 nan 8.230 nan 0.000 0.420 275 D N 0.911 121.472 120.400 0.269 0.000 2.455 275 D HA -0.053 4.575 4.640 -0.021 0.000 0.241 275 D C -0.883 175.561 176.300 0.241 0.000 1.138 275 D CA 0.308 54.424 54.000 0.194 0.000 0.877 275 D CB 1.045 41.930 40.800 0.141 0.000 1.187 275 D HN 0.376 nan 8.370 nan 0.000 0.451 276 W N 4.638 125.983 121.300 0.075 0.000 2.469 276 W HA 0.268 4.915 4.660 -0.021 0.000 0.320 276 W C -2.299 174.259 176.519 0.065 0.000 1.086 276 W CA -1.828 55.575 57.345 0.097 0.000 1.211 276 W CB 1.337 30.868 29.460 0.117 0.000 1.298 276 W HN 0.227 nan 8.180 nan 0.000 0.525 277 P HA 0.168 nan 4.420 nan 0.000 0.279 277 P C -0.640 176.304 177.300 -0.593 0.000 1.239 277 P CA -0.032 62.222 63.100 -1.410 0.000 0.789 277 P CB 1.716 32.743 31.700 -1.121 0.000 0.933 278 V N 0.066 119.689 119.914 -0.486 0.000 2.630 278 V HA 0.493 4.601 4.120 -0.021 0.000 0.305 278 V C 0.192 176.124 176.094 -0.271 0.000 1.046 278 V CA -1.188 60.989 62.300 -0.206 0.000 0.934 278 V CB 1.341 33.095 31.823 -0.114 0.000 1.003 278 V HN 0.648 nan 8.190 nan 0.000 0.451 279 N N 3.265 121.805 118.700 -0.267 0.000 2.520 279 N HA 0.307 5.035 4.740 -0.021 0.000 0.273 279 N C -2.202 173.012 175.510 -0.492 0.000 1.155 279 N CA -2.051 50.794 53.050 -0.340 0.000 0.967 279 N CB 1.147 39.482 38.487 -0.254 0.000 1.092 279 N HN 0.394 nan 8.380 nan 0.000 0.457 280 P HA -0.063 nan 4.420 nan 0.000 0.221 280 P C 0.560 177.547 177.300 -0.521 0.000 1.150 280 P CA 0.953 63.487 63.100 -0.943 0.000 0.800 280 P CB 0.339 31.124 31.700 -1.526 0.000 0.787 281 D N -0.222 119.936 120.400 -0.403 0.000 2.149 281 D HA -0.130 4.498 4.640 -0.021 0.000 0.198 281 D C 2.051 178.230 176.300 -0.201 0.000 0.990 281 D CA 1.883 55.731 54.000 -0.252 0.000 0.839 281 D CB -0.415 40.263 40.800 -0.203 0.000 0.948 281 D HN 0.274 nan 8.370 nan 0.000 0.460 282 S N 0.038 115.609 115.700 -0.216 0.000 2.436 282 S HA -0.017 4.441 4.470 -0.021 0.000 0.228 282 S C 2.231 176.749 174.600 -0.138 0.000 1.014 282 S CA 0.088 58.195 58.200 -0.155 0.000 0.950 282 S CB -0.419 62.697 63.200 -0.140 0.000 0.784 282 S HN 0.235 nan 8.310 nan 0.000 0.504 283 I N 1.620 122.063 120.570 -0.211 0.000 2.226 283 I HA -0.048 4.109 4.170 -0.021 0.000 0.245 283 I C 1.318 177.436 176.117 0.002 0.000 1.100 283 I CA 0.865 62.070 61.300 -0.158 0.000 1.374 283 I CB -0.512 37.290 38.000 -0.330 0.000 1.057 283 I HN 0.297 nan 8.210 nan 0.000 0.413 292 A N 6.729 129.564 122.820 0.024 0.000 1.929 292 A HA 0.350 4.657 4.320 -0.021 0.000 0.216 292 A C 0.655 178.271 177.584 0.053 0.000 1.176 292 A CA 1.426 53.486 52.037 0.038 0.000 0.628 292 A CB 0.015 19.038 19.000 0.038 0.000 0.816 292 A HN 0.866 nan 8.150 nan 0.000 0.444 293 L N -1.208 120.048 121.223 0.055 0.000 2.476 293 L HA 0.682 5.010 4.340 -0.021 0.000 0.269 293 L C -1.306 175.607 176.870 0.072 0.000 0.965 293 L CA -0.700 54.186 54.840 0.078 0.000 0.845 293 L CB 1.989 44.101 42.059 0.089 0.000 1.259 293 L HN 0.086 nan 8.230 nan 0.000 0.403 294 A N 4.536 127.401 122.820 0.074 0.000 2.466 294 A HA 0.807 5.115 4.320 -0.021 0.000 0.291 294 A C -0.324 177.297 177.584 0.062 0.000 1.234 294 A CA -0.162 51.906 52.037 0.052 0.000 0.752 294 A CB 1.125 20.135 19.000 0.017 0.000 1.153 294 A HN 0.888 nan 8.150 nan 0.000 0.458 295 A N 3.095 125.960 122.820 0.074 0.000 2.320 295 A HA 0.717 5.024 4.320 -0.021 0.000 0.287 295 A C 0.312 177.834 177.584 -0.104 0.000 1.181 295 A CA -0.278 51.770 52.037 0.019 0.000 0.831 295 A CB 0.310 19.371 19.000 0.103 0.000 1.102 295 A HN 0.766 nan 8.150 nan 0.000 0.513 296 R N 2.845 123.247 120.500 -0.163 0.000 2.532 296 R HA 0.394 4.722 4.340 -0.021 0.000 0.297 296 R C -3.035 173.134 176.300 -0.219 0.000 0.984 296 R CA -1.832 54.179 56.100 -0.149 0.000 0.884 296 R CB 2.142 32.399 30.300 -0.071 0.000 1.182 296 R HN 0.435 nan 8.270 nan 0.000 0.442 297 P HA -0.021 nan 4.420 nan 0.000 0.266 297 P C -0.562 176.672 177.300 -0.110 0.000 1.195 297 P CA -0.261 62.721 63.100 -0.197 0.000 0.768 297 P CB 0.648 32.262 31.700 -0.143 0.000 0.838 298 V N -0.094 119.767 119.914 -0.089 0.000 2.715 298 V HA 0.577 4.685 4.120 -0.021 0.000 0.310 298 V C -0.221 175.976 176.094 0.171 0.000 1.054 298 V CA -1.169 61.157 62.300 0.043 0.000 0.928 298 V CB 1.965 33.788 31.823 -0.001 0.000 1.007 298 V HN 0.342 nan 8.190 nan 0.000 0.437 299 K N 2.587 123.129 120.400 0.237 0.000 2.183 299 K HA 0.767 5.074 4.320 -0.021 0.000 0.274 299 K C 0.068 176.897 176.600 0.382 0.000 1.009 299 K CA -0.279 56.157 56.287 0.248 0.000 0.888 299 K CB 1.490 34.073 32.500 0.139 0.000 1.078 299 K HN 1.177 nan 8.250 nan 0.000 0.459 300 A N 5.024 128.038 122.820 0.324 0.000 2.440 300 A HA 0.285 4.593 4.320 -0.021 0.000 0.251 300 A C -0.153 177.397 177.584 -0.057 0.000 1.089 300 A CA -0.436 51.599 52.037 -0.003 0.000 0.779 300 A CB 0.098 19.068 19.000 -0.051 0.000 1.022 300 A HN 0.652 nan 8.150 nan 0.000 0.492 301 I N 3.124 123.586 120.570 -0.180 0.000 2.306 301 I HA 0.240 4.398 4.170 -0.021 0.000 0.288 301 I C -0.024 175.999 176.117 -0.157 0.000 1.036 301 I CA 0.304 61.543 61.300 -0.102 0.000 1.221 301 I CB 0.221 38.181 38.000 -0.068 0.000 1.385 301 I HN 0.499 nan 8.210 nan 0.000 0.472 302 T N 7.576 122.073 114.554 -0.095 0.000 2.842 302 T HA 0.486 4.824 4.350 -0.021 0.000 0.308 302 T C -1.593 173.071 174.700 -0.061 0.000 1.041 302 T CA -0.877 61.173 62.100 -0.084 0.000 0.964 302 T CB 1.412 70.250 68.868 -0.049 0.000 0.972 302 T HN 0.453 nan 8.240 nan 0.000 0.460 303 P HA 0.551 nan 4.420 nan 0.000 0.281 303 P C -3.024 174.186 177.300 -0.150 0.000 1.281 303 P CA -2.066 60.975 63.100 -0.098 0.000 0.811 303 P CB -0.076 31.580 31.700 -0.073 0.000 1.154 304 P HA 0.085 nan 4.420 nan 0.000 0.268 304 P C -0.391 176.740 177.300 -0.281 0.000 1.205 304 P CA 0.331 63.220 63.100 -0.352 0.000 0.771 304 P CB -0.038 31.265 31.700 -0.661 0.000 0.858 305 T N 5.234 119.627 114.554 -0.268 0.000 2.814 305 T HA 0.230 4.568 4.350 -0.021 0.000 0.297 305 T C -2.121 172.445 174.700 -0.224 0.000 0.956 305 T CA -1.058 60.913 62.100 -0.215 0.000 1.123 305 T CB -0.233 68.504 68.868 -0.219 0.000 0.902 305 T HN 0.273 nan 8.240 nan 0.000 0.528 306 P HA 0.206 nan 4.420 nan 0.000 0.269 306 P C -0.383 176.841 177.300 -0.126 0.000 1.215 306 P CA -0.492 62.527 63.100 -0.134 0.000 0.780 306 P CB 0.270 31.914 31.700 -0.094 0.000 0.898 307 A N 2.380 125.140 122.820 -0.100 0.000 2.589 307 A HA -0.006 4.302 4.320 -0.021 0.000 0.259 307 A C 0.210 177.736 177.584 -0.096 0.000 1.000 307 A CA 0.335 52.317 52.037 -0.091 0.000 0.847 307 A CB -0.969 17.990 19.000 -0.068 0.000 0.885 307 A HN 0.365 nan 8.150 nan 0.000 0.508 308 V N 6.097 125.944 119.914 -0.111 0.000 2.408 308 V HA 0.120 4.228 4.120 -0.021 0.000 0.267 308 V C 1.626 177.677 176.094 -0.072 0.000 1.047 308 V CA -0.214 62.028 62.300 -0.096 0.000 0.937 308 V CB 0.810 32.559 31.823 -0.123 0.000 0.999 308 V HN 1.058 nan 8.190 nan 0.000 0.472 309 R N 3.539 124.007 120.500 -0.053 0.000 2.105 309 R HA -0.088 4.240 4.340 -0.021 0.000 0.239 309 R C 1.359 177.647 176.300 -0.020 0.000 1.135 309 R CA 1.470 57.543 56.100 -0.044 0.000 0.967 309 R CB -0.062 30.215 30.300 -0.037 0.000 0.861 309 R HN 0.775 nan 8.270 nan 0.000 0.442 310 A N 1.290 124.125 122.820 0.024 0.000 3.063 310 A HA 0.245 4.552 4.320 -0.021 0.000 0.263 310 A C -0.620 177.056 177.584 0.154 0.000 1.736 310 A CA 0.074 52.184 52.037 0.122 0.000 1.408 310 A CB 0.111 19.197 19.000 0.143 0.000 1.108 310 A HN 0.055 nan 8.150 nan 0.000 0.621 311 S N 0.537 116.289 115.700 0.088 0.000 2.548 311 S HA 0.483 4.941 4.470 -0.021 0.000 0.286 311 S C -0.906 173.734 174.600 0.066 0.000 1.098 311 S CA -0.592 57.664 58.200 0.094 0.000 0.930 311 S CB 1.161 64.331 63.200 -0.051 0.000 1.070 311 S HN 0.682 nan 8.310 nan 0.000 0.480 312 W N 4.271 125.565 121.300 -0.011 0.000 2.342 312 W HA 0.519 5.166 4.660 -0.021 0.000 0.310 312 W C -1.723 174.622 176.519 -0.290 0.000 1.128 312 W CA -0.465 56.796 57.345 -0.141 0.000 1.322 312 W CB 0.407 29.904 29.460 0.062 0.000 1.251 312 W HN 0.338 nan 8.180 nan 0.000 0.439 313 V N 7.615 127.058 119.914 -0.785 0.000 2.435 313 V HA 0.406 4.513 4.120 -0.021 0.000 0.290 313 V C -0.014 175.634 176.094 -0.744 0.000 1.030 313 V CA -0.360 61.437 62.300 -0.839 0.000 0.881 313 V CB 1.215 32.038 31.823 -1.667 0.000 0.983 313 V HN 0.655 nan 8.190 nan 0.000 0.445 314 H N 2.444 121.399 119.070 -0.192 0.000 2.990 314 H HA 0.905 5.449 4.556 -0.020 0.000 0.336 314 H C -1.282 174.282 175.328 0.394 0.000 1.306 314 H CA -1.272 54.795 56.048 0.032 0.000 1.118 314 H CB 2.248 32.050 29.762 0.068 0.000 1.856 314 H HN 0.446 nan 8.280 nan 0.000 0.538 315 K N 1.229 121.712 120.400 0.139 0.000 2.570 315 K HA 0.260 4.568 4.320 -0.021 0.000 0.256 315 K C -1.308 175.372 176.600 0.133 0.000 0.939 315 K CA -0.082 56.243 56.287 0.064 0.000 0.833 315 K CB 2.103 34.647 32.500 0.073 0.000 1.318 315 K HN 0.927 nan 8.250 nan 0.000 0.433 316 T N -0.140 114.511 114.554 0.161 0.000 2.918 316 T HA 0.859 5.197 4.350 -0.021 0.000 0.283 316 T C 0.296 175.091 174.700 0.160 0.000 1.001 316 T CA -0.475 61.774 62.100 0.248 0.000 1.041 316 T CB 1.581 70.524 68.868 0.126 0.000 1.028 316 T HN 0.627 nan 8.240 nan 0.000 0.511 317 G N -0.556 108.344 108.800 0.166 0.000 2.746 317 G HA2 0.731 4.679 3.960 -0.021 0.000 0.297 317 G HA3 0.731 4.679 3.960 -0.021 0.000 0.297 317 G C -1.478 173.517 174.900 0.157 0.000 1.426 317 G CA -0.602 44.595 45.100 0.161 0.000 0.989 317 G HN 1.122 nan 8.290 nan 0.000 0.520 318 A N 0.772 123.687 122.820 0.158 0.000 2.549 318 A HA 0.971 5.279 4.320 -0.021 0.000 0.297 318 A C 0.068 177.766 177.584 0.191 0.000 1.061 318 A CA 0.034 52.177 52.037 0.177 0.000 0.690 318 A CB 1.730 20.806 19.000 0.127 0.000 1.287 318 A HN 1.754 nan 8.150 nan 0.000 0.402 319 T N -1.815 112.889 114.554 0.249 0.000 2.807 319 T HA 0.624 4.961 4.350 -0.021 0.000 0.277 319 T C 1.373 176.215 174.700 0.236 0.000 1.006 319 T CA 0.145 62.386 62.100 0.236 0.000 1.006 319 T CB 0.953 69.985 68.868 0.274 0.000 1.274 319 T HN 1.472 nan 8.240 nan 0.000 0.569 320 G N -0.387 108.538 108.800 0.208 0.000 2.475 320 G HA2 0.123 4.070 3.960 -0.021 0.000 0.220 320 G HA3 0.123 4.070 3.960 -0.021 0.000 0.220 320 G C 1.149 176.155 174.900 0.176 0.000 1.125 320 G CA 0.674 45.874 45.100 0.167 0.000 0.755 320 G HN 1.158 nan 8.290 nan 0.000 0.565 321 G N -1.554 107.395 108.800 0.249 0.000 3.228 321 G HA2 0.479 4.426 3.960 -0.021 0.000 0.245 321 G HA3 0.479 4.426 3.960 -0.021 0.000 0.245 321 G C -0.363 174.549 174.900 0.019 0.000 1.051 321 G CA -0.440 44.733 45.100 0.122 0.000 0.809 321 G HN 0.192 nan 8.290 nan 0.000 0.531 322 F N -0.407 119.680 119.950 0.228 0.000 2.599 322 F HA 0.703 5.217 4.527 -0.022 0.000 0.311 322 F C 0.285 176.230 175.800 0.243 0.000 1.076 322 F CA -1.044 57.129 58.000 0.288 0.000 0.937 322 F CB 2.517 41.705 39.000 0.313 0.000 1.282 322 F HN 0.018 nan 8.300 nan 0.000 0.460 323 G N 0.720 109.796 108.800 0.460 0.000 2.707 323 G HA2 0.562 4.510 3.960 -0.021 0.000 0.299 323 G HA3 0.562 4.510 3.960 -0.021 0.000 0.299 323 G C -1.580 173.496 174.900 0.293 0.000 1.442 323 G CA -0.747 44.514 45.100 0.267 0.000 1.009 323 G HN 0.730 nan 8.290 nan 0.000 0.515 324 S N 0.842 116.683 115.700 0.235 0.000 2.599 324 S HA 0.845 5.303 4.470 -0.021 0.000 0.294 324 S C -1.491 173.293 174.600 0.306 0.000 1.094 324 S CA -0.978 57.375 58.200 0.255 0.000 0.931 324 S CB 2.447 65.788 63.200 0.234 0.000 1.093 324 S HN 0.939 nan 8.310 nan 0.000 0.488 325 Y N 0.441 120.837 120.300 0.159 0.000 2.479 325 Y HA 0.638 5.175 4.550 -0.021 0.000 0.338 325 Y C -1.829 174.207 175.900 0.226 0.000 1.055 325 Y CA -0.938 57.269 58.100 0.179 0.000 1.023 325 Y CB 1.730 40.298 38.460 0.180 0.000 1.287 325 Y HN 0.773 nan 8.280 nan 0.000 0.447 326 V N 4.392 124.140 119.914 -0.276 0.000 2.709 326 V HA 0.976 5.083 4.120 -0.021 0.000 0.308 326 V C -0.852 174.989 176.094 -0.421 0.000 1.062 326 V CA -0.356 61.860 62.300 -0.140 0.000 0.901 326 V CB 1.509 33.495 31.823 0.272 0.000 1.003 326 V HN 0.982 nan 8.190 nan 0.000 0.425 327 A N 4.514 127.114 122.820 -0.366 0.000 2.520 327 A HA 1.029 5.337 4.320 -0.021 0.000 0.298 327 A C -1.310 175.980 177.584 -0.490 0.000 1.051 327 A CA -0.510 51.160 52.037 -0.612 0.000 0.690 327 A CB 1.829 20.302 19.000 -0.879 0.000 1.281 327 A HN 1.444 nan 8.150 nan 0.000 0.402 328 F N -0.724 118.755 119.950 -0.784 0.000 2.668 328 F HA 0.845 5.359 4.527 -0.021 0.000 0.309 328 F C -1.418 174.001 175.800 -0.635 0.000 1.117 328 F CA -1.261 56.357 58.000 -0.635 0.000 0.951 328 F CB 1.327 40.025 39.000 -0.504 0.000 1.323 328 F HN 0.314 nan 8.300 nan 0.000 0.451 329 I N 2.317 122.683 120.570 -0.340 0.000 2.521 329 I HA 0.315 4.472 4.170 -0.021 0.000 0.277 329 I C -2.208 173.790 176.117 -0.198 0.000 1.054 329 I CA -1.818 59.245 61.300 -0.396 0.000 1.117 329 I CB 1.861 39.467 38.000 -0.657 0.000 1.217 329 I HN 0.377 nan 8.210 nan 0.000 0.469 330 P HA -0.210 nan 4.420 nan 0.000 0.216 330 P C 1.444 178.686 177.300 -0.097 0.000 1.153 330 P CA 1.234 64.298 63.100 -0.060 0.000 0.858 330 P CB 0.347 32.023 31.700 -0.041 0.000 0.789 331 E N -0.224 119.918 120.200 -0.096 0.000 2.171 331 E HA -0.223 4.114 4.350 -0.021 0.000 0.197 331 E C 1.157 177.707 176.600 -0.084 0.000 0.997 331 E CA 1.155 57.517 56.400 -0.064 0.000 0.810 331 E CB -0.055 29.640 29.700 -0.009 0.000 0.738 331 E HN 0.038 nan 8.360 nan 0.000 0.467 332 K N 0.145 120.461 120.400 -0.140 0.000 2.358 332 K HA 0.057 4.365 4.320 -0.021 0.000 0.197 332 K C -0.281 176.223 176.600 -0.160 0.000 1.025 332 K CA 0.298 56.499 56.287 -0.143 0.000 1.104 332 K CB 0.521 32.911 32.500 -0.184 0.000 0.855 332 K HN 0.182 nan 8.250 nan 0.000 0.531 333 E N 0.706 120.815 120.200 -0.152 0.000 2.389 333 E HA -0.231 4.106 4.350 -0.021 0.000 0.243 333 E C -0.673 175.834 176.600 -0.156 0.000 1.154 333 E CA 0.217 56.523 56.400 -0.155 0.000 0.723 333 E CB -1.581 28.023 29.700 -0.160 0.000 1.261 333 E HN 0.036 nan 8.360 nan 0.000 0.390 334 L N -0.327 120.807 121.223 -0.149 0.000 2.401 334 L HA 0.839 5.167 4.340 -0.021 0.000 0.266 334 L C 0.114 176.913 176.870 -0.118 0.000 0.991 334 L CA 0.284 55.054 54.840 -0.116 0.000 0.818 334 L CB 2.173 44.150 42.059 -0.138 0.000 1.321 334 L HN 0.104 nan 8.230 nan 0.000 0.413 335 G N 3.758 112.517 108.800 -0.069 0.000 2.559 335 G HA2 0.596 4.544 3.960 -0.021 0.000 0.291 335 G HA3 0.596 4.544 3.960 -0.021 0.000 0.291 335 G C -2.271 172.619 174.900 -0.016 0.000 1.424 335 G CA -0.388 44.669 45.100 -0.071 0.000 0.786 335 G HN 0.812 nan 8.290 nan 0.000 0.485 336 I N -0.379 120.185 120.570 -0.009 0.000 2.841 336 I HA 0.655 4.812 4.170 -0.021 0.000 0.298 336 I C -1.403 174.768 176.117 0.090 0.000 1.304 336 I CA -0.959 60.379 61.300 0.064 0.000 1.019 336 I CB 2.300 40.356 38.000 0.093 0.000 1.282 336 I HN 0.427 nan 8.210 nan 0.000 0.432 337 V N 7.111 127.115 119.914 0.150 0.000 2.638 337 V HA 0.540 4.647 4.120 -0.021 0.000 0.306 337 V C -0.538 175.678 176.094 0.203 0.000 1.052 337 V CA -0.458 61.947 62.300 0.176 0.000 0.885 337 V CB 1.863 33.801 31.823 0.192 0.000 0.999 337 V HN 0.641 nan 8.190 nan 0.000 0.424 338 M N 6.033 125.767 119.600 0.224 0.000 2.142 338 M HA 0.609 5.077 4.480 -0.021 0.000 0.299 338 M C -1.341 175.056 176.300 0.162 0.000 0.960 338 M CA -0.154 55.279 55.300 0.222 0.000 0.920 338 M CB 1.857 34.640 32.600 0.305 0.000 1.541 338 M HN 0.387 nan 8.290 nan 0.000 0.429 339 L N 2.919 124.136 121.223 -0.011 0.000 2.333 339 L HA 0.981 5.309 4.340 -0.021 0.000 0.280 339 L C -0.426 176.288 176.870 -0.259 0.000 1.004 339 L CA -0.723 53.966 54.840 -0.251 0.000 0.820 339 L CB 1.800 43.369 42.059 -0.818 0.000 1.247 339 L HN 0.799 nan 8.230 nan 0.000 0.416 340 A N 1.995 124.929 122.820 0.189 0.000 2.475 340 A HA 0.584 4.891 4.320 -0.021 0.000 0.301 340 A C -0.423 177.539 177.584 0.629 0.000 1.059 340 A CA -0.747 51.549 52.037 0.431 0.000 0.710 340 A CB 1.313 20.559 19.000 0.409 0.000 1.288 340 A HN 0.753 nan 8.150 nan 0.000 0.408 341 N N 1.282 120.275 118.700 0.489 0.000 2.575 341 N HA 0.165 4.893 4.740 -0.021 0.000 0.275 341 N C -0.447 175.065 175.510 0.005 0.000 1.202 341 N CA -0.083 52.938 53.050 -0.049 0.000 0.945 341 N CB 0.271 38.657 38.487 -0.168 0.000 1.247 341 N HN 0.595 nan 8.380 nan 0.000 0.510 342 K N 0.173 120.674 120.400 0.170 0.000 2.523 342 K HA 0.238 4.545 4.320 -0.021 0.000 0.257 342 K C -1.517 175.274 176.600 0.318 0.000 0.932 342 K CA -0.725 55.681 56.287 0.199 0.000 0.812 342 K CB 1.355 33.968 32.500 0.189 0.000 1.326 342 K HN -0.013 nan 8.250 nan 0.000 0.433 343 N N 3.814 122.661 118.700 0.244 0.000 2.508 343 N HA 0.100 4.828 4.740 -0.021 0.000 0.253 343 N C -1.397 174.234 175.510 0.201 0.000 1.145 343 N CA -0.076 53.099 53.050 0.208 0.000 0.973 343 N CB -0.171 38.412 38.487 0.160 0.000 1.305 343 N HN 0.449 nan 8.380 nan 0.000 0.506 344 Y N 1.289 121.641 120.300 0.088 0.000 2.534 344 Y HA 0.780 5.317 4.550 -0.022 0.000 0.329 344 Y C -2.460 173.467 175.900 0.045 0.000 1.154 344 Y CA -3.114 55.021 58.100 0.058 0.000 1.192 344 Y CB -0.050 38.439 38.460 0.048 0.000 1.275 344 Y HN 0.261 nan 8.280 nan 0.000 0.491 345 P HA 0.034 nan 4.420 nan 0.000 0.265 345 P C -0.038 177.153 177.300 -0.180 0.000 1.193 345 P CA 0.246 63.313 63.100 -0.055 0.000 0.765 345 P CB 0.723 32.439 31.700 0.027 0.000 0.823 346 N N 4.324 122.922 118.700 -0.169 0.000 2.094 346 N HA -0.140 4.588 4.740 -0.021 0.000 0.191 346 N C -0.900 174.513 175.510 -0.162 0.000 1.023 346 N CA 1.839 54.772 53.050 -0.195 0.000 0.857 346 N CB -1.867 36.538 38.487 -0.136 0.000 1.013 346 N HN 0.462 nan 8.380 nan 0.000 0.426 347 P HA -0.011 nan 4.420 nan 0.000 0.218 347 P C 1.092 178.371 177.300 -0.035 0.000 1.149 347 P CA 1.298 64.359 63.100 -0.065 0.000 0.817 347 P CB -0.048 31.628 31.700 -0.040 0.000 0.785 348 A N 0.204 123.031 122.820 0.011 0.000 1.902 348 A HA -0.236 4.071 4.320 -0.021 0.000 0.217 348 A C 2.218 179.875 177.584 0.122 0.000 1.181 348 A CA 1.536 53.634 52.037 0.101 0.000 0.623 348 A CB -1.033 18.105 19.000 0.230 0.000 0.818 348 A HN 0.087 nan 8.150 nan 0.000 0.443 349 R N -0.641 119.874 120.500 0.025 0.000 2.082 349 R HA -0.122 4.205 4.340 -0.021 0.000 0.234 349 R C 2.038 178.245 176.300 -0.154 0.000 1.136 349 R CA 1.713 57.778 56.100 -0.059 0.000 0.935 349 R CB -0.881 29.225 30.300 -0.324 0.000 0.842 349 R HN 0.370 nan 8.270 nan 0.000 0.430 350 V N 1.589 121.321 119.914 -0.304 0.000 2.343 350 V HA -0.255 3.853 4.120 -0.021 0.000 0.247 350 V C 2.059 178.235 176.094 0.138 0.000 1.051 350 V CA 1.852 64.072 62.300 -0.133 0.000 1.036 350 V CB -0.543 31.229 31.823 -0.085 0.000 0.654 350 V HN 0.337 nan 8.190 nan 0.000 0.451 351 D N 0.195 120.644 120.400 0.082 0.000 2.092 351 D HA -0.182 4.446 4.640 -0.021 0.000 0.193 351 D C 2.235 178.672 176.300 0.228 0.000 0.994 351 D CA 1.846 55.931 54.000 0.140 0.000 0.828 351 D CB 0.033 40.879 40.800 0.077 0.000 0.963 351 D HN 0.410 nan 8.370 nan 0.000 0.450 352 A N 1.074 124.001 122.820 0.178 0.000 1.877 352 A HA -0.097 4.210 4.320 -0.021 0.000 0.216 352 A C 2.388 180.116 177.584 0.239 0.000 1.186 352 A CA 2.597 54.736 52.037 0.170 0.000 0.620 352 A CB -0.853 18.222 19.000 0.124 0.000 0.822 352 A HN 0.296 nan 8.150 nan 0.000 0.443 353 A N -1.774 121.250 122.820 0.340 0.000 1.908 353 A HA -0.199 4.108 4.320 -0.021 0.000 0.218 353 A C 2.013 179.914 177.584 0.529 0.000 1.181 353 A CA 1.652 53.971 52.037 0.470 0.000 0.627 353 A CB -0.931 18.535 19.000 0.777 0.000 0.818 353 A HN 0.845 nan 8.150 nan 0.000 0.445 354 W N 0.328 121.860 121.300 0.386 0.000 2.388 354 W HA -0.167 4.481 4.660 -0.021 0.000 0.294 354 W C 2.342 178.992 176.519 0.217 0.000 1.212 354 W CA 1.970 59.500 57.345 0.308 0.000 1.271 354 W CB -0.222 29.284 29.460 0.076 0.000 1.126 354 W HN 0.434 nan 8.180 nan 0.000 0.535 355 Q N 0.447 120.419 119.800 0.286 0.000 2.061 355 Q HA -0.213 4.114 4.340 -0.021 0.000 0.204 355 Q C 2.032 178.005 176.000 -0.046 0.000 0.984 355 Q CA 2.794 58.653 55.803 0.092 0.000 0.846 355 Q CB -0.621 28.207 28.738 0.150 0.000 0.902 355 Q HN 0.448 nan 8.270 nan 0.000 0.421 356 I N -0.474 120.110 120.570 0.024 0.000 2.163 356 I HA -0.275 3.883 4.170 -0.021 0.000 0.240 356 I C 2.029 178.123 176.117 -0.039 0.000 1.081 356 I CA 0.996 62.290 61.300 -0.010 0.000 1.353 356 I CB -0.278 37.735 38.000 0.021 0.000 1.054 356 I HN 0.227 nan 8.210 nan 0.000 0.407 357 L N 0.267 121.485 121.223 -0.007 0.000 2.093 357 L HA -0.195 4.133 4.340 -0.021 0.000 0.208 357 L C 2.343 179.143 176.870 -0.117 0.000 1.085 357 L CA 1.331 56.154 54.840 -0.028 0.000 0.755 357 L CB -0.858 41.228 42.059 0.044 0.000 0.904 357 L HN 0.341 nan 8.230 nan 0.000 0.435 358 N N 0.814 119.305 118.700 -0.347 0.000 2.069 358 N HA -0.204 4.523 4.740 -0.021 0.000 0.191 358 N C 1.793 177.179 175.510 -0.208 0.000 1.031 358 N CA 1.779 54.561 53.050 -0.447 0.000 0.852 358 N CB -0.075 37.690 38.487 -1.204 0.000 1.018 358 N HN 0.278 nan 8.380 nan 0.000 0.423 359 A N -0.064 122.647 122.820 -0.181 0.000 1.972 359 A HA -0.021 4.286 4.320 -0.021 0.000 0.219 359 A C 2.055 179.614 177.584 -0.042 0.000 1.169 359 A CA 1.037 53.019 52.037 -0.092 0.000 0.635 359 A CB -0.488 18.464 19.000 -0.081 0.000 0.810 359 A HN 0.393 nan 8.150 nan 0.000 0.446 360 L N -0.472 120.738 121.223 -0.021 0.000 2.607 360 L HA 0.066 4.394 4.340 -0.021 0.000 0.228 360 L C 1.543 178.491 176.870 0.130 0.000 1.123 360 L CA -0.227 54.647 54.840 0.056 0.000 0.890 360 L CB -0.126 41.975 42.059 0.071 0.000 1.103 360 L HN 0.568 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.843 119.800 0.072 0.000 2.315 361 Q HA 0.000 4.328 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.856 55.803 0.089 0.000 1.022 361 Q CB 0.000 28.819 28.738 0.135 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481