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 2gn6_1_A DATA FIRST_RESID 5 DATA SEQUENCE QNMLDNQTIL ITGGTGSFGK CFVRKVLDTT NAKKIIVYSR DELKQSEMAM DATA SEQUENCE EFNDPRMRFF IGDVRDLERL NYALEGVDIC IHAAALKHVP IAEYNPLECI DATA SEQUENCE KTNIMGASNV INACLKNAIS QVIALSTDKA ANPINLYGAT KLCSDKLFVS DATA SEQUENCE ANNFKGSSQT QFSVVRYGNV VGSRGSVVPF FKKLVQNKAS EIPITDIRMT DATA SEQUENCE RFWITLDEGV SFVLKSLKRM HGGEIFVPKI PSMKMTDLAK ALAPNTPTKI DATA SEQUENCE IGIRPGEKLH EVMIPKDESH LALEFEDFFI IQPTISFQTP KDYTLTKLHE DATA SEQUENCE KGQKVAPDFE YSSHNNNQWL EPDDLLKLL 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.983 176.000 -0.028 0.000 1.003 5 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 5 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 6 N N 2.363 121.042 118.700 -0.035 0.000 2.664 6 N HA -0.198 4.530 4.740 -0.020 0.000 0.296 6 N C 0.800 176.289 175.510 -0.035 0.000 1.153 6 N CA 1.262 54.289 53.050 -0.038 0.000 0.765 6 N CB -0.316 38.151 38.487 -0.033 0.000 0.962 6 N HN 0.693 nan 8.380 nan 0.000 0.564 7 M N -1.620 117.956 119.600 -0.041 0.000 2.494 7 M HA 0.134 4.601 4.480 -0.020 0.000 0.232 7 M C 0.613 176.894 176.300 -0.031 0.000 1.137 7 M CA 0.590 55.868 55.300 -0.036 0.000 1.012 7 M CB 0.196 32.769 32.600 -0.044 0.000 1.567 7 M HN 0.207 nan 8.290 nan 0.000 0.486 8 L N 0.069 121.273 121.223 -0.032 0.000 2.607 8 L HA 0.226 4.553 4.340 -0.020 0.000 0.228 8 L C 0.481 177.337 176.870 -0.023 0.000 1.123 8 L CA -0.194 54.631 54.840 -0.025 0.000 0.890 8 L CB -0.364 41.676 42.059 -0.032 0.000 1.103 8 L HN 0.316 nan 8.230 nan 0.000 0.468 9 D N 2.295 122.681 120.400 -0.024 0.000 2.426 9 D HA -0.103 4.525 4.640 -0.020 0.000 0.261 9 D C 0.319 176.610 176.300 -0.015 0.000 1.245 9 D CA 0.528 54.516 54.000 -0.020 0.000 0.917 9 D CB 0.404 41.192 40.800 -0.020 0.000 1.123 9 D HN 0.233 nan 8.370 nan 0.000 0.508 10 N N 2.147 120.839 118.700 -0.013 0.000 2.828 10 N HA -0.182 4.546 4.740 -0.020 0.000 0.248 10 N C -0.438 175.067 175.510 -0.007 0.000 1.044 10 N CA 0.656 53.700 53.050 -0.009 0.000 0.851 10 N CB -0.534 37.948 38.487 -0.008 0.000 1.136 10 N HN 0.617 nan 8.380 nan 0.000 0.572 11 Q N 0.459 120.255 119.800 -0.008 0.000 2.227 11 Q HA 0.384 4.712 4.340 -0.020 0.000 0.245 11 Q C 0.252 176.253 176.000 0.001 0.000 0.926 11 Q CA 0.148 55.948 55.803 -0.006 0.000 0.895 11 Q CB 1.001 29.735 28.738 -0.008 0.000 1.230 11 Q HN 0.030 nan 8.270 nan 0.000 0.450 12 T N 2.573 117.128 114.554 0.002 0.000 2.767 12 T HA 0.577 4.915 4.350 -0.020 0.000 0.288 12 T C 0.277 174.988 174.700 0.017 0.000 0.963 12 T CA -0.342 61.764 62.100 0.010 0.000 1.019 12 T CB 0.266 69.138 68.868 0.007 0.000 0.923 12 T HN 0.293 nan 8.240 nan 0.000 0.468 13 I N 3.770 124.362 120.570 0.036 0.000 2.433 13 I HA 0.522 4.680 4.170 -0.020 0.000 0.292 13 I C -0.587 175.566 176.117 0.059 0.000 1.001 13 I CA -0.962 60.374 61.300 0.060 0.000 1.119 13 I CB 1.905 39.981 38.000 0.127 0.000 1.289 13 I HN 0.348 nan 8.210 nan 0.000 0.438 14 L N 7.404 128.649 121.223 0.036 0.000 2.333 14 L HA 0.657 4.985 4.340 -0.020 0.000 0.280 14 L C -1.161 175.723 176.870 0.024 0.000 1.004 14 L CA -0.580 54.280 54.840 0.034 0.000 0.820 14 L CB 2.004 44.058 42.059 -0.009 0.000 1.247 14 L HN 0.624 nan 8.230 nan 0.000 0.416 15 I N 4.691 125.293 120.570 0.052 0.000 2.439 15 I HA 0.360 4.517 4.170 -0.020 0.000 0.285 15 I C -0.005 176.174 176.117 0.104 0.000 1.021 15 I CA -0.188 61.128 61.300 0.026 0.000 1.091 15 I CB 1.810 39.808 38.000 -0.004 0.000 1.242 15 I HN 0.759 nan 8.210 nan 0.000 0.439 16 T N 2.584 117.211 114.554 0.123 0.000 2.913 16 T HA 0.450 4.788 4.350 -0.020 0.000 0.297 16 T C 1.059 175.844 174.700 0.142 0.000 1.029 16 T CA 0.317 62.557 62.100 0.233 0.000 1.104 16 T CB 1.307 70.356 68.868 0.301 0.000 0.964 16 T HN 1.357 nan 8.240 nan 0.000 0.532 17 G N 1.354 110.256 108.800 0.170 0.000 2.198 17 G HA2 -0.183 3.764 3.960 -0.020 0.000 0.260 17 G HA3 -0.183 3.764 3.960 -0.020 0.000 0.260 17 G C 0.990 175.949 174.900 0.100 0.000 1.025 17 G CA 0.246 45.405 45.100 0.099 0.000 0.769 17 G HN 1.484 nan 8.290 nan 0.000 0.507 18 G N -0.412 108.454 108.800 0.110 0.000 2.535 18 G HA2 0.131 4.079 3.960 -0.020 0.000 0.218 18 G HA3 0.131 4.079 3.960 -0.020 0.000 0.218 18 G C 1.510 176.445 174.900 0.058 0.000 1.122 18 G CA 1.917 47.066 45.100 0.083 0.000 0.769 18 G HN 1.357 nan 8.290 nan 0.000 0.549 19 T N -1.971 112.631 114.554 0.080 0.000 3.122 19 T HA 0.446 4.783 4.350 -0.020 0.000 0.250 19 T C 1.167 175.915 174.700 0.080 0.000 1.067 19 T CA 0.113 62.258 62.100 0.076 0.000 0.966 19 T CB 0.902 69.829 68.868 0.097 0.000 1.002 19 T HN 0.224 nan 8.240 nan 0.000 0.542 20 G N 0.534 109.392 108.800 0.097 0.000 2.535 20 G HA2 0.440 4.387 3.960 -0.020 0.000 0.303 20 G HA3 0.440 4.387 3.960 -0.020 0.000 0.303 20 G C 0.832 175.814 174.900 0.136 0.000 1.237 20 G CA -0.435 44.733 45.100 0.113 0.000 0.986 20 G HN 0.135 nan 8.290 nan 0.000 0.494 21 S N -0.566 115.223 115.700 0.147 0.000 2.372 21 S HA -0.239 4.219 4.470 -0.020 0.000 0.227 21 S C 1.868 176.577 174.600 0.181 0.000 1.044 21 S CA 2.008 60.301 58.200 0.155 0.000 1.050 21 S CB -0.454 62.841 63.200 0.158 0.000 0.901 21 S HN 0.505 nan 8.310 nan 0.000 0.447 22 F N 2.139 122.149 119.950 0.099 0.000 2.084 22 F HA 0.007 4.521 4.527 -0.021 0.000 0.296 22 F C 2.397 178.278 175.800 0.136 0.000 1.111 22 F CA 1.400 59.473 58.000 0.123 0.000 1.224 22 F CB -1.103 37.956 39.000 0.098 0.000 0.991 22 F HN 0.225 nan 8.300 nan 0.000 0.471 23 G N 0.449 109.423 108.800 0.290 0.000 2.529 23 G HA2 -0.342 3.606 3.960 -0.020 0.000 0.219 23 G HA3 -0.342 3.606 3.960 -0.020 0.000 0.219 23 G C 1.752 176.672 174.900 0.032 0.000 1.177 23 G CA 1.261 46.464 45.100 0.171 0.000 0.773 23 G HN 0.364 nan 8.290 nan 0.000 0.573 24 K N -0.751 119.649 120.400 0.001 0.000 2.097 24 K HA -0.063 4.245 4.320 -0.020 0.000 0.206 24 K C 2.556 179.204 176.600 0.079 0.000 1.049 24 K CA 0.998 57.251 56.287 -0.057 0.000 0.933 24 K CB -0.428 32.123 32.500 0.085 0.000 0.717 24 K HN 0.365 nan 8.250 nan 0.000 0.442 25 C N 0.443 119.761 119.300 0.030 0.000 2.466 25 C HA -0.076 4.372 4.460 -0.020 0.000 0.278 25 C C 2.411 177.336 174.990 -0.108 0.000 1.288 25 C CA 0.221 59.228 59.018 -0.018 0.000 1.722 25 C CB -0.929 26.767 27.740 -0.074 0.000 2.017 25 C HN 0.481 nan 8.230 nan 0.000 0.488 26 F N 1.067 120.783 119.950 -0.390 0.000 2.102 26 F HA -0.086 4.429 4.527 -0.021 0.000 0.298 26 F C 2.127 177.837 175.800 -0.150 0.000 1.105 26 F CA 2.193 59.963 58.000 -0.383 0.000 1.239 26 F CB -0.449 38.238 39.000 -0.521 0.000 0.991 26 F HN 0.074 nan 8.300 nan 0.000 0.474 27 V N 0.807 120.734 119.914 0.021 0.000 2.343 27 V HA -0.309 3.799 4.120 -0.020 0.000 0.247 27 V C 2.490 178.591 176.094 0.011 0.000 1.051 27 V CA 2.166 64.453 62.300 -0.022 0.000 1.036 27 V CB -0.798 30.946 31.823 -0.131 0.000 0.654 27 V HN 0.279 nan 8.190 nan 0.000 0.451 28 R N 1.225 121.819 120.500 0.156 0.000 2.083 28 R HA -0.201 4.127 4.340 -0.020 0.000 0.237 28 R C 2.134 178.427 176.300 -0.012 0.000 1.137 28 R CA 2.120 58.350 56.100 0.215 0.000 0.951 28 R CB -0.667 29.780 30.300 0.244 0.000 0.851 28 R HN 0.394 nan 8.270 nan 0.000 0.434 29 K N -0.444 119.877 120.400 -0.132 0.000 2.026 29 K HA -0.014 4.294 4.320 -0.020 0.000 0.208 29 K C 1.888 178.342 176.600 -0.244 0.000 1.048 29 K CA 1.741 57.906 56.287 -0.204 0.000 0.929 29 K CB -0.415 31.909 32.500 -0.293 0.000 0.713 29 K HN 0.094 nan 8.250 nan 0.000 0.439 30 V N 1.055 120.748 119.914 -0.368 0.000 2.407 30 V HA -0.214 3.893 4.120 -0.020 0.000 0.248 30 V C 2.273 178.280 176.094 -0.144 0.000 1.055 30 V CA 1.616 63.731 62.300 -0.308 0.000 1.049 30 V CB -0.404 31.183 31.823 -0.393 0.000 0.662 30 V HN 0.282 nan 8.190 nan 0.000 0.455 31 L N -0.271 120.902 121.223 -0.083 0.000 2.056 31 L HA -0.162 4.165 4.340 -0.020 0.000 0.207 31 L C 2.362 179.211 176.870 -0.034 0.000 1.078 31 L CA 1.615 56.441 54.840 -0.025 0.000 0.749 31 L CB -0.629 41.456 42.059 0.043 0.000 0.901 31 L HN 0.346 nan 8.230 nan 0.000 0.433 32 D N -0.868 119.505 120.400 -0.046 0.000 2.123 32 D HA -0.123 4.505 4.640 -0.020 0.000 0.200 32 D C 1.951 178.217 176.300 -0.056 0.000 0.976 32 D CA 1.862 55.833 54.000 -0.048 0.000 0.831 32 D CB -0.116 40.653 40.800 -0.052 0.000 0.974 32 D HN 0.343 nan 8.370 nan 0.000 0.469 33 T N -2.435 112.074 114.554 -0.076 0.000 3.134 33 T HA 0.203 4.540 4.350 -0.020 0.000 0.260 33 T C 0.624 175.280 174.700 -0.073 0.000 1.027 33 T CA -0.147 61.909 62.100 -0.074 0.000 0.913 33 T CB -0.029 68.788 68.868 -0.085 0.000 1.046 33 T HN 0.123 nan 8.240 nan 0.000 0.553 34 T N -1.064 113.448 114.554 -0.071 0.000 2.864 34 T HA 0.512 4.850 4.350 -0.020 0.000 0.299 34 T C -0.664 174.010 174.700 -0.044 0.000 1.166 34 T CA -0.824 61.239 62.100 -0.061 0.000 1.007 34 T CB 1.689 70.511 68.868 -0.077 0.000 1.219 34 T HN -0.097 nan 8.240 nan 0.000 0.506 35 N N 0.597 119.276 118.700 -0.034 0.000 2.558 35 N HA 0.454 5.182 4.740 -0.020 0.000 0.281 35 N C 0.231 175.729 175.510 -0.020 0.000 1.219 35 N CA -0.312 52.724 53.050 -0.024 0.000 0.942 35 N CB -0.265 38.210 38.487 -0.020 0.000 1.241 35 N HN 0.934 nan 8.380 nan 0.000 0.511 36 A N 0.518 123.324 122.820 -0.023 0.000 2.540 36 A HA 0.035 4.343 4.320 -0.020 0.000 0.239 36 A C 1.526 179.105 177.584 -0.007 0.000 1.061 36 A CA -0.073 51.955 52.037 -0.015 0.000 0.758 36 A CB 0.302 19.292 19.000 -0.016 0.000 0.991 36 A HN 0.551 nan 8.150 nan 0.000 0.502 37 K N 1.058 121.456 120.400 -0.003 0.000 2.057 37 K HA -0.060 4.247 4.320 -0.020 0.000 0.206 37 K C 0.640 177.244 176.600 0.006 0.000 1.050 37 K CA 1.690 57.977 56.287 0.001 0.000 0.935 37 K CB -0.035 32.466 32.500 0.002 0.000 0.715 37 K HN 0.697 nan 8.250 nan 0.000 0.439 38 K N 0.049 120.454 120.400 0.008 0.000 2.562 38 K HA 0.319 4.627 4.320 -0.020 0.000 0.267 38 K C -1.771 174.836 176.600 0.012 0.000 0.938 38 K CA -0.635 55.658 56.287 0.011 0.000 0.840 38 K CB 1.486 33.997 32.500 0.018 0.000 1.390 38 K HN -0.010 nan 8.250 nan 0.000 0.428 39 I N 5.074 125.643 120.570 -0.002 0.000 2.439 39 I HA 0.354 4.511 4.170 -0.020 0.000 0.285 39 I C -0.577 175.511 176.117 -0.048 0.000 1.021 39 I CA -0.794 60.503 61.300 -0.006 0.000 1.091 39 I CB 1.643 39.635 38.000 -0.014 0.000 1.242 39 I HN 0.452 nan 8.210 nan 0.000 0.439 40 I N 6.705 127.277 120.570 0.005 0.000 2.321 40 I HA 0.297 4.455 4.170 -0.020 0.000 0.291 40 I C -0.188 175.936 176.117 0.013 0.000 0.998 40 I CA -0.802 60.518 61.300 0.034 0.000 1.227 40 I CB 1.641 39.748 38.000 0.178 0.000 1.368 40 I HN 0.193 nan 8.210 nan 0.000 0.466 41 V N 7.329 127.169 119.914 -0.124 0.000 2.383 41 V HA 0.144 4.252 4.120 -0.020 0.000 0.275 41 V C -0.751 175.427 176.094 0.140 0.000 1.036 41 V CA -0.445 61.806 62.300 -0.081 0.000 0.889 41 V CB 1.039 32.655 31.823 -0.344 0.000 0.985 41 V HN 0.481 nan 8.190 nan 0.000 0.459 42 Y N 5.741 126.088 120.300 0.078 0.000 2.388 42 Y HA 0.632 5.169 4.550 -0.021 0.000 0.328 42 Y C 0.295 176.264 175.900 0.115 0.000 0.963 42 Y CA -0.063 58.113 58.100 0.127 0.000 1.240 42 Y CB 1.205 39.715 38.460 0.082 0.000 1.118 42 Y HN 0.780 nan 8.280 nan 0.000 0.484 43 S N 4.054 119.680 115.700 -0.123 0.000 2.688 43 S HA 0.560 5.018 4.470 -0.020 0.000 0.275 43 S C -0.055 174.480 174.600 -0.109 0.000 1.175 43 S CA -1.077 57.097 58.200 -0.042 0.000 0.818 43 S CB 2.057 65.294 63.200 0.062 0.000 1.157 43 S HN 0.678 nan 8.310 nan 0.000 0.482 44 R N -0.104 120.377 120.500 -0.032 0.000 2.123 44 R HA 0.264 4.592 4.340 -0.020 0.000 0.209 44 R C -0.416 175.881 176.300 -0.004 0.000 1.078 44 R CA 0.421 56.505 56.100 -0.027 0.000 1.028 44 R CB -0.328 29.973 30.300 0.001 0.000 0.939 44 R HN 0.658 nan 8.270 nan 0.000 0.463 45 D N 1.846 122.253 120.400 0.013 0.000 2.343 45 D HA -0.047 4.581 4.640 -0.020 0.000 0.255 45 D C 0.901 177.206 176.300 0.007 0.000 1.187 45 D CA 0.014 54.022 54.000 0.013 0.000 0.875 45 D CB 0.996 41.808 40.800 0.020 0.000 1.136 45 D HN 0.262 nan 8.370 nan 0.000 0.469 46 E N 3.454 123.652 120.200 -0.004 0.000 2.150 46 E HA -0.203 4.134 4.350 -0.020 0.000 0.193 46 E C 1.781 178.363 176.600 -0.030 0.000 0.985 46 E CA 0.309 56.697 56.400 -0.020 0.000 0.814 46 E CB -0.182 29.506 29.700 -0.021 0.000 0.752 46 E HN 0.423 nan 8.360 nan 0.000 0.466 47 L N 1.633 122.847 121.223 -0.015 0.000 1.955 47 L HA -0.169 4.159 4.340 -0.020 0.000 0.213 47 L C 2.172 179.033 176.870 -0.013 0.000 1.072 47 L CA 2.096 56.928 54.840 -0.014 0.000 0.755 47 L CB -0.560 41.499 42.059 -0.001 0.000 0.888 47 L HN -0.053 nan 8.230 nan 0.000 0.432 48 K N -0.937 119.466 120.400 0.006 0.000 2.063 48 K HA -0.191 4.117 4.320 -0.020 0.000 0.208 48 K C 2.137 178.740 176.600 0.005 0.000 1.048 48 K CA 1.895 58.195 56.287 0.022 0.000 0.928 48 K CB -0.215 32.313 32.500 0.047 0.000 0.713 48 K HN 0.535 nan 8.250 nan 0.000 0.442 49 Q N 0.025 119.816 119.800 -0.014 0.000 2.084 49 Q HA -0.159 4.168 4.340 -0.020 0.000 0.202 49 Q C 2.327 178.127 176.000 -0.333 0.000 0.978 49 Q CA 1.579 57.322 55.803 -0.100 0.000 0.844 49 Q CB -0.186 28.537 28.738 -0.025 0.000 0.898 49 Q HN 0.270 nan 8.270 nan 0.000 0.426 50 S N 0.668 116.245 115.700 -0.206 0.000 2.359 50 S HA -0.199 4.259 4.470 -0.020 0.000 0.224 50 S C 1.789 176.298 174.600 -0.151 0.000 1.035 50 S CA 1.259 59.342 58.200 -0.195 0.000 1.018 50 S CB -0.031 63.105 63.200 -0.106 0.000 0.876 50 S HN 0.270 nan 8.310 nan 0.000 0.448 51 E N 0.944 121.098 120.200 -0.076 0.000 2.031 51 E HA -0.155 4.183 4.350 -0.020 0.000 0.193 51 E C 2.119 178.734 176.600 0.025 0.000 0.994 51 E CA 1.323 57.715 56.400 -0.014 0.000 0.800 51 E CB -0.679 29.035 29.700 0.024 0.000 0.752 51 E HN 0.677 nan 8.360 nan 0.000 0.447 52 M N 0.667 120.289 119.600 0.037 0.000 2.149 52 M HA -0.158 4.310 4.480 -0.020 0.000 0.261 52 M C 2.142 178.564 176.300 0.205 0.000 1.064 52 M CA 1.858 57.264 55.300 0.176 0.000 1.102 52 M CB -0.059 32.651 32.600 0.184 0.000 1.369 52 M HN 0.091 nan 8.290 nan 0.000 0.408 53 A N 0.248 122.948 122.820 -0.200 0.000 1.972 53 A HA -0.172 4.136 4.320 -0.020 0.000 0.219 53 A C 2.014 179.618 177.584 0.034 0.000 1.169 53 A CA 1.731 53.643 52.037 -0.207 0.000 0.635 53 A CB -0.605 18.017 19.000 -0.630 0.000 0.810 53 A HN 0.643 nan 8.150 nan 0.000 0.446 54 M N -0.435 119.173 119.600 0.014 0.000 2.123 54 M HA -0.129 4.338 4.480 -0.020 0.000 0.263 54 M C 2.178 178.521 176.300 0.071 0.000 1.069 54 M CA 1.770 57.090 55.300 0.032 0.000 1.133 54 M CB -0.464 32.139 32.600 0.005 0.000 1.356 54 M HN 0.704 nan 8.290 nan 0.000 0.415 55 E N -0.132 120.145 120.200 0.128 0.000 2.285 55 E HA -0.111 4.226 4.350 -0.020 0.000 0.194 55 E C 0.135 176.708 176.600 -0.044 0.000 0.997 55 E CA 0.824 57.257 56.400 0.054 0.000 0.845 55 E CB -0.064 29.691 29.700 0.091 0.000 0.782 55 E HN 0.394 nan 8.360 nan 0.000 0.491 56 F N 2.039 122.038 119.950 0.081 0.000 2.798 56 F HA 0.251 4.765 4.527 -0.021 0.000 0.333 56 F C 0.080 175.948 175.800 0.113 0.000 1.324 56 F CA -1.205 56.857 58.000 0.103 0.000 1.183 56 F CB 0.269 39.364 39.000 0.158 0.000 1.132 56 F HN -0.109 nan 8.300 nan 0.000 0.521 57 N N 2.159 120.961 118.700 0.170 0.000 2.814 57 N HA -0.075 4.653 4.740 -0.020 0.000 0.304 57 N C -0.968 174.610 175.510 0.113 0.000 1.211 57 N CA 0.410 53.535 53.050 0.125 0.000 1.158 57 N CB -0.223 38.299 38.487 0.058 0.000 1.458 57 N HN 0.206 nan 8.380 nan 0.000 0.519 58 D N 1.542 122.038 120.400 0.159 0.000 2.629 58 D HA 0.292 4.919 4.640 -0.020 0.000 0.250 58 D C -1.970 174.392 176.300 0.103 0.000 1.126 58 D CA -2.092 51.977 54.000 0.114 0.000 0.852 58 D CB 2.162 43.036 40.800 0.124 0.000 1.335 58 D HN 0.137 nan 8.370 nan 0.000 0.518 59 P HA -0.044 nan 4.420 nan 0.000 0.220 59 P C 0.844 178.171 177.300 0.045 0.000 1.144 59 P CA 0.876 64.007 63.100 0.053 0.000 0.800 59 P CB 0.272 31.993 31.700 0.035 0.000 0.772 60 R N -1.896 118.629 120.500 0.042 0.000 2.313 60 R HA 0.150 4.478 4.340 -0.020 0.000 0.199 60 R C 0.528 176.837 176.300 0.015 0.000 0.958 60 R CA 0.225 56.341 56.100 0.026 0.000 1.047 60 R CB -0.144 30.169 30.300 0.020 0.000 0.955 60 R HN 0.248 nan 8.270 nan 0.000 0.481 61 M N 0.727 120.345 119.600 0.030 0.000 2.423 61 M HA 0.352 4.819 4.480 -0.020 0.000 0.335 61 M C -0.154 176.127 176.300 -0.031 0.000 1.177 61 M CA -0.405 54.875 55.300 -0.034 0.000 1.038 61 M CB 1.725 34.345 32.600 0.034 0.000 1.641 61 M HN -0.212 nan 8.290 nan 0.000 0.455 62 R N 2.227 122.628 120.500 -0.165 0.000 2.564 62 R HA 0.541 4.869 4.340 -0.020 0.000 0.284 62 R C -1.724 174.434 176.300 -0.237 0.000 1.031 62 R CA -0.414 55.624 56.100 -0.104 0.000 0.904 62 R CB 1.427 31.685 30.300 -0.070 0.000 1.199 62 R HN 0.494 nan 8.270 nan 0.000 0.443 63 F N 2.840 122.720 119.950 -0.116 0.000 2.402 63 F HA 0.475 4.990 4.527 -0.021 0.000 0.355 63 F C -0.023 175.689 175.800 -0.147 0.000 1.123 63 F CA -0.591 57.370 58.000 -0.064 0.000 1.021 63 F CB 1.064 40.035 39.000 -0.048 0.000 1.160 63 F HN 0.306 nan 8.300 nan 0.000 0.451 64 F N 4.385 124.418 119.950 0.139 0.000 2.411 64 F HA 0.430 4.944 4.527 -0.021 0.000 0.352 64 F C 0.054 175.819 175.800 -0.059 0.000 1.123 64 F CA -0.854 57.193 58.000 0.078 0.000 1.044 64 F CB 0.933 40.010 39.000 0.128 0.000 1.135 64 F HN 0.166 nan 8.300 nan 0.000 0.461 65 I N 3.558 124.209 120.570 0.135 0.000 2.452 65 I HA 0.399 4.557 4.170 -0.020 0.000 0.287 65 I C 0.518 176.575 176.117 -0.100 0.000 1.079 65 I CA 0.295 61.596 61.300 0.000 0.000 1.387 65 I CB 0.159 38.172 38.000 0.022 0.000 1.404 65 I HN 0.686 nan 8.210 nan 0.000 0.522 66 G N 5.775 114.365 108.800 -0.350 0.000 2.601 66 G HA2 0.285 4.233 3.960 -0.020 0.000 0.291 66 G HA3 0.285 4.233 3.960 -0.020 0.000 0.291 66 G C -2.010 172.677 174.900 -0.354 0.000 1.456 66 G CA -0.475 44.361 45.100 -0.439 0.000 0.804 66 G HN 0.443 nan 8.290 nan 0.000 0.499 67 D N 0.054 120.463 120.400 0.015 0.000 2.362 67 D HA 0.338 4.966 4.640 -0.020 0.000 0.247 67 D C 1.631 178.142 176.300 0.352 0.000 1.050 67 D CA -0.411 53.682 54.000 0.156 0.000 0.839 67 D CB 2.310 43.167 40.800 0.094 0.000 1.283 67 D HN 0.479 nan 8.370 nan 0.000 0.477 68 V N 2.293 122.416 119.914 0.348 0.000 3.305 68 V HA 0.030 4.138 4.120 -0.020 0.000 0.269 68 V C 1.566 177.736 176.094 0.126 0.000 1.157 68 V CA 0.838 63.288 62.300 0.249 0.000 1.157 68 V CB -0.710 31.264 31.823 0.252 0.000 0.772 68 V HN 0.419 nan 8.190 nan 0.000 0.498 69 R N 0.759 121.328 120.500 0.115 0.000 2.317 69 R HA 0.189 4.516 4.340 -0.020 0.000 0.208 69 R C 0.305 176.636 176.300 0.051 0.000 0.914 69 R CA 0.379 56.517 56.100 0.065 0.000 1.060 69 R CB 0.054 30.389 30.300 0.058 0.000 1.015 69 R HN 0.488 nan 8.270 nan 0.000 0.498 70 D N 0.826 121.272 120.400 0.077 0.000 2.464 70 D HA 0.012 4.640 4.640 -0.020 0.000 0.243 70 D C 0.635 176.967 176.300 0.053 0.000 1.104 70 D CA -0.415 53.624 54.000 0.064 0.000 0.883 70 D CB 1.276 42.128 40.800 0.088 0.000 1.050 70 D HN -0.100 nan 8.370 nan 0.000 0.524 71 L N 3.974 125.204 121.223 0.012 0.000 2.079 71 L HA -0.077 4.251 4.340 -0.020 0.000 0.210 71 L C 1.715 178.584 176.870 -0.001 0.000 1.081 71 L CA 1.823 56.653 54.840 -0.015 0.000 0.752 71 L CB -0.162 41.877 42.059 -0.034 0.000 0.896 71 L HN 0.347 nan 8.230 nan 0.000 0.433 72 E N -0.399 119.811 120.200 0.017 0.000 2.106 72 E HA -0.229 4.109 4.350 -0.020 0.000 0.192 72 E C 2.339 178.977 176.600 0.064 0.000 0.984 72 E CA 0.859 57.276 56.400 0.027 0.000 0.806 72 E CB -0.173 29.536 29.700 0.014 0.000 0.750 72 E HN 0.364 nan 8.360 nan 0.000 0.458 73 R N 0.834 121.387 120.500 0.088 0.000 2.090 73 R HA 0.020 4.348 4.340 -0.020 0.000 0.228 73 R C 2.367 178.773 176.300 0.176 0.000 1.110 73 R CA 0.773 56.969 56.100 0.161 0.000 0.973 73 R CB -0.614 29.804 30.300 0.196 0.000 0.869 73 R HN 0.134 nan 8.270 nan 0.000 0.440 74 L N 0.063 121.328 121.223 0.069 0.000 2.056 74 L HA -0.112 4.216 4.340 -0.020 0.000 0.207 74 L C 1.942 178.735 176.870 -0.129 0.000 1.078 74 L CA 1.769 56.521 54.840 -0.146 0.000 0.749 74 L CB -0.453 41.479 42.059 -0.211 0.000 0.901 74 L HN 0.371 nan 8.230 nan 0.000 0.433 75 N N -1.357 117.315 118.700 -0.048 0.000 2.205 75 N HA -0.266 4.462 4.740 -0.020 0.000 0.186 75 N C 1.738 177.240 175.510 -0.013 0.000 1.015 75 N CA 0.991 54.020 53.050 -0.036 0.000 0.862 75 N CB -0.018 38.469 38.487 -0.000 0.000 0.986 75 N HN 0.270 nan 8.380 nan 0.000 0.429 76 Y N 0.747 120.984 120.300 -0.105 0.000 2.365 76 Y HA 0.141 4.679 4.550 -0.020 0.000 0.293 76 Y C 2.075 177.829 175.900 -0.242 0.000 1.119 76 Y CA 0.857 58.892 58.100 -0.110 0.000 1.203 76 Y CB -0.129 38.298 38.460 -0.055 0.000 1.026 76 Y HN -0.006 nan 8.280 nan 0.000 0.549 77 A N -0.280 122.288 122.820 -0.420 0.000 1.935 77 A HA 0.024 4.332 4.320 -0.020 0.000 0.214 77 A C 1.979 179.287 177.584 -0.459 0.000 1.178 77 A CA 1.025 52.592 52.037 -0.783 0.000 0.640 77 A CB -0.836 17.785 19.000 -0.631 0.000 0.825 77 A HN 0.456 nan 8.150 nan 0.000 0.447 78 L N 0.121 121.159 121.223 -0.308 0.000 2.552 78 L HA 0.006 4.333 4.340 -0.020 0.000 0.227 78 L C 0.807 177.577 176.870 -0.166 0.000 1.146 78 L CA -0.090 54.626 54.840 -0.207 0.000 0.858 78 L CB -0.228 41.724 42.059 -0.178 0.000 0.969 78 L HN 0.295 nan 8.230 nan 0.000 0.451 79 E N 1.339 121.416 120.200 -0.205 0.000 2.694 79 E HA -0.078 4.259 4.350 -0.020 0.000 0.250 79 E C 1.144 177.674 176.600 -0.116 0.000 0.963 79 E CA 0.983 57.288 56.400 -0.158 0.000 0.949 79 E CB 0.394 29.960 29.700 -0.224 0.000 0.911 79 E HN 0.391 nan 8.360 nan 0.000 0.500 80 G N 3.072 111.827 108.800 -0.074 0.000 2.155 80 G HA2 -0.278 3.669 3.960 -0.020 0.000 0.257 80 G HA3 -0.278 3.669 3.960 -0.020 0.000 0.257 80 G C 0.379 175.254 174.900 -0.043 0.000 0.983 80 G CA 0.391 45.461 45.100 -0.049 0.000 0.676 80 G HN 0.456 nan 8.290 nan 0.000 0.528 81 V N 0.374 120.254 119.914 -0.057 0.000 2.834 81 V HA 0.383 4.491 4.120 -0.020 0.000 0.301 81 V C 1.070 177.137 176.094 -0.044 0.000 1.066 81 V CA 0.281 62.554 62.300 -0.046 0.000 1.052 81 V CB 1.592 33.379 31.823 -0.061 0.000 1.021 81 V HN 0.236 nan 8.190 nan 0.000 0.480 82 D N 1.600 121.979 120.400 -0.034 0.000 2.525 82 D HA 0.288 4.916 4.640 -0.020 0.000 0.248 82 D C 0.194 176.465 176.300 -0.049 0.000 1.000 82 D CA 0.895 54.871 54.000 -0.039 0.000 0.923 82 D CB 0.878 41.663 40.800 -0.026 0.000 1.101 82 D HN 0.364 nan 8.370 nan 0.000 0.493 83 I N 0.728 121.279 120.570 -0.032 0.000 2.498 83 I HA 0.237 4.395 4.170 -0.020 0.000 0.290 83 I C -0.853 175.248 176.117 -0.026 0.000 1.032 83 I CA -0.724 60.557 61.300 -0.031 0.000 1.073 83 I CB 3.008 41.009 38.000 0.002 0.000 1.251 83 I HN -0.057 nan 8.210 nan 0.000 0.426 84 C N 7.978 127.248 119.300 -0.050 0.000 2.319 84 C HA 0.614 5.062 4.460 -0.020 0.000 0.323 84 C C -0.480 174.470 174.990 -0.067 0.000 1.277 84 C CA -0.429 58.561 59.018 -0.046 0.000 1.517 84 C CB 0.154 27.869 27.740 -0.041 0.000 2.206 84 C HN 0.559 nan 8.230 nan 0.000 0.486 85 I N 6.025 126.536 120.570 -0.099 0.000 2.330 85 I HA 0.253 4.411 4.170 -0.020 0.000 0.289 85 I C -0.063 175.988 176.117 -0.109 0.000 1.001 85 I CA -0.037 61.144 61.300 -0.199 0.000 1.193 85 I CB 0.888 38.614 38.000 -0.457 0.000 1.345 85 I HN 0.756 nan 8.210 nan 0.000 0.461 86 H N 6.375 125.298 119.070 -0.245 0.000 2.685 86 H HA 0.596 5.140 4.556 -0.020 0.000 0.286 86 H C 0.208 175.399 175.328 -0.228 0.000 1.102 86 H CA -0.365 55.572 56.048 -0.186 0.000 1.254 86 H CB 1.105 30.764 29.762 -0.173 0.000 1.397 86 H HN 0.660 nan 8.280 nan 0.000 0.473 87 A N 3.960 126.557 122.820 -0.370 0.000 2.469 87 A HA 0.543 4.851 4.320 -0.020 0.000 0.245 87 A C 0.998 178.402 177.584 -0.300 0.000 1.221 87 A CA 0.269 52.075 52.037 -0.385 0.000 0.946 87 A CB -0.012 18.847 19.000 -0.235 0.000 1.049 87 A HN 0.726 nan 8.150 nan 0.000 0.529 88 A N 0.337 122.973 122.820 -0.307 0.000 2.462 88 A HA 0.665 4.973 4.320 -0.020 0.000 0.243 88 A C 0.418 177.922 177.584 -0.134 0.000 1.076 88 A CA 0.670 52.642 52.037 -0.107 0.000 0.773 88 A CB -0.074 18.977 19.000 0.086 0.000 1.010 88 A HN 1.956 nan 8.150 nan 0.000 0.493 89 A N 1.346 124.156 122.820 -0.017 0.000 2.489 89 A HA 0.546 4.854 4.320 -0.020 0.000 0.293 89 A C -1.501 176.116 177.584 0.055 0.000 1.004 89 A CA -0.632 51.425 52.037 0.032 0.000 0.626 89 A CB 0.186 19.203 19.000 0.028 0.000 1.345 89 A HN 0.925 nan 8.150 nan 0.000 0.447 90 L N 1.388 122.664 121.223 0.088 0.000 2.294 90 L HA 0.513 4.841 4.340 -0.020 0.000 0.283 90 L C 1.000 177.869 176.870 -0.003 0.000 1.015 90 L CA -0.317 54.556 54.840 0.054 0.000 0.831 90 L CB 1.564 43.667 42.059 0.074 0.000 1.217 90 L HN 0.946 nan 8.230 nan 0.000 0.420 91 K N 1.484 121.781 120.400 -0.171 0.000 2.447 91 K HA 0.118 4.426 4.320 -0.020 0.000 0.205 91 K C 0.458 176.697 176.600 -0.601 0.000 1.059 91 K CA -0.450 55.426 56.287 -0.685 0.000 1.065 91 K CB 0.438 32.628 32.500 -0.518 0.000 0.885 91 K HN 0.435 nan 8.250 nan 0.000 0.545 92 H N 2.596 121.474 119.070 -0.320 0.000 3.157 92 H HA 0.083 4.627 4.556 -0.020 0.000 0.260 92 H C 1.145 176.361 175.328 -0.187 0.000 1.232 92 H CA -0.048 55.876 56.048 -0.207 0.000 1.488 92 H CB 0.630 30.337 29.762 -0.093 0.000 1.548 92 H HN -0.053 nan 8.280 nan 0.000 0.487 93 V N 7.566 127.320 119.914 -0.267 0.000 2.233 93 V HA -0.261 3.847 4.120 -0.020 0.000 0.252 93 V C -0.404 175.716 176.094 0.044 0.000 1.063 93 V CA 2.346 64.585 62.300 -0.100 0.000 1.032 93 V CB -1.354 30.411 31.823 -0.098 0.000 0.645 93 V HN 0.651 nan 8.190 nan 0.000 0.446 94 P HA -0.124 nan 4.420 nan 0.000 0.217 94 P C 1.873 179.359 177.300 0.310 0.000 1.150 94 P CA 1.600 64.810 63.100 0.183 0.000 0.832 94 P CB -0.052 31.766 31.700 0.196 0.000 0.787 95 I N -0.148 120.679 120.570 0.430 0.000 2.454 95 I HA -0.192 3.966 4.170 -0.020 0.000 0.254 95 I C 2.455 178.679 176.117 0.178 0.000 1.156 95 I CA 1.143 62.573 61.300 0.216 0.000 1.433 95 I CB -0.448 37.518 38.000 -0.056 0.000 1.082 95 I HN -0.077 nan 8.210 nan 0.000 0.432 96 A N 0.077 122.989 122.820 0.153 0.000 1.968 96 A HA -0.132 4.176 4.320 -0.020 0.000 0.217 96 A C 2.143 179.778 177.584 0.084 0.000 1.169 96 A CA 1.052 53.157 52.037 0.113 0.000 0.638 96 A CB -0.245 18.831 19.000 0.126 0.000 0.812 96 A HN 0.292 nan 8.150 nan 0.000 0.446 97 E N -0.877 119.354 120.200 0.051 0.000 2.150 97 E HA -0.153 4.185 4.350 -0.020 0.000 0.193 97 E C 1.246 177.772 176.600 -0.124 0.000 0.985 97 E CA 1.120 57.479 56.400 -0.069 0.000 0.814 97 E CB -0.316 29.283 29.700 -0.168 0.000 0.752 97 E HN 0.827 nan 8.360 nan 0.000 0.466 98 Y N 0.379 120.697 120.300 0.030 0.000 2.510 98 Y HA 0.125 4.663 4.550 -0.021 0.000 0.273 98 Y C 0.827 176.736 175.900 0.015 0.000 1.119 98 Y CA 0.429 58.540 58.100 0.019 0.000 1.286 98 Y CB 0.515 38.983 38.460 0.013 0.000 1.061 98 Y HN -0.061 nan 8.280 nan 0.000 0.542 99 N N -0.100 118.692 118.700 0.152 0.000 2.679 99 N HA 0.157 4.884 4.740 -0.020 0.000 0.302 99 N C -2.456 173.096 175.510 0.070 0.000 1.941 99 N CA -0.846 52.263 53.050 0.097 0.000 0.875 99 N CB 0.984 39.521 38.487 0.083 0.000 1.278 99 N HN 0.088 nan 8.380 nan 0.000 0.490 100 P HA -0.174 nan 4.420 nan 0.000 0.214 100 P C 1.759 179.081 177.300 0.037 0.000 1.169 100 P CA 0.673 63.796 63.100 0.038 0.000 0.908 100 P CB 0.461 32.173 31.700 0.020 0.000 0.791 101 L N -0.412 120.830 121.223 0.031 0.000 2.083 101 L HA -0.159 4.169 4.340 -0.020 0.000 0.209 101 L C 2.132 179.022 176.870 0.034 0.000 1.083 101 L CA 1.931 56.787 54.840 0.027 0.000 0.752 101 L CB -1.284 40.788 42.059 0.021 0.000 0.899 101 L HN -0.094 nan 8.230 nan 0.000 0.433 102 E N -1.164 119.061 120.200 0.040 0.000 2.038 102 E HA -0.279 4.058 4.350 -0.020 0.000 0.195 102 E C 2.373 179.005 176.600 0.055 0.000 1.000 102 E CA 1.620 58.047 56.400 0.044 0.000 0.803 102 E CB -1.069 28.658 29.700 0.045 0.000 0.750 102 E HN 0.618 nan 8.360 nan 0.000 0.448 103 C N 0.643 119.982 119.300 0.065 0.000 2.425 103 C HA -0.074 4.373 4.460 -0.020 0.000 0.277 103 C C 2.782 177.817 174.990 0.074 0.000 1.280 103 C CA 0.264 59.334 59.018 0.087 0.000 1.744 103 C CB -1.137 26.671 27.740 0.112 0.000 1.989 103 C HN 0.322 nan 8.230 nan 0.000 0.491 104 I N 0.509 121.109 120.570 0.050 0.000 2.252 104 I HA -0.170 3.987 4.170 -0.020 0.000 0.245 104 I C 2.628 178.763 176.117 0.030 0.000 1.102 104 I CA 1.563 62.882 61.300 0.031 0.000 1.385 104 I CB -0.400 37.610 38.000 0.017 0.000 1.064 104 I HN 0.335 nan 8.210 nan 0.000 0.414 105 K N 0.035 120.455 120.400 0.033 0.000 2.057 105 K HA -0.137 4.170 4.320 -0.020 0.000 0.207 105 K C 2.093 178.721 176.600 0.048 0.000 1.049 105 K CA 1.935 58.241 56.287 0.032 0.000 0.931 105 K CB -0.278 32.241 32.500 0.031 0.000 0.714 105 K HN 0.303 nan 8.250 nan 0.000 0.440 106 T N 1.152 115.744 114.554 0.065 0.000 2.770 106 T HA -0.042 4.296 4.350 -0.020 0.000 0.263 106 T C 1.510 176.277 174.700 0.112 0.000 1.039 106 T CA 1.252 63.406 62.100 0.089 0.000 1.142 106 T CB -0.146 68.776 68.868 0.090 0.000 0.868 106 T HN 0.174 nan 8.240 nan 0.000 0.435 107 N N 0.839 119.600 118.700 0.102 0.000 2.251 107 N HA 0.188 4.915 4.740 -0.020 0.000 0.181 107 N C 1.870 177.436 175.510 0.092 0.000 1.019 107 N CA 0.685 53.803 53.050 0.114 0.000 0.862 107 N CB -0.195 38.346 38.487 0.091 0.000 0.992 107 N HN 0.357 nan 8.380 nan 0.000 0.429 108 I N 0.405 121.000 120.570 0.041 0.000 2.260 108 I HA -0.073 4.084 4.170 -0.020 0.000 0.237 108 I C 1.783 177.884 176.117 -0.026 0.000 1.075 108 I CA 0.740 62.039 61.300 -0.002 0.000 1.376 108 I CB -0.188 37.801 38.000 -0.019 0.000 1.107 108 I HN -0.029 nan 8.210 nan 0.000 0.420 109 M N 0.991 120.581 119.600 -0.017 0.000 2.279 109 M HA -0.073 4.395 4.480 -0.020 0.000 0.264 109 M C 2.303 178.582 176.300 -0.035 0.000 1.062 109 M CA 1.528 56.807 55.300 -0.035 0.000 1.099 109 M CB -1.933 30.657 32.600 -0.017 0.000 1.394 109 M HN 0.350 nan 8.290 nan 0.000 0.426 110 G N -0.032 108.778 108.800 0.017 0.000 2.402 110 G HA2 -0.040 3.908 3.960 -0.020 0.000 0.216 110 G HA3 -0.040 3.908 3.960 -0.020 0.000 0.216 110 G C 1.707 176.577 174.900 -0.049 0.000 1.162 110 G CA 1.137 46.263 45.100 0.043 0.000 0.777 110 G HN 0.531 nan 8.290 nan 0.000 0.539 111 A N 0.762 123.567 122.820 -0.025 0.000 1.883 111 A HA -0.073 4.235 4.320 -0.020 0.000 0.217 111 A C 2.636 179.967 177.584 -0.422 0.000 1.186 111 A CA 2.448 54.368 52.037 -0.195 0.000 0.624 111 A CB -1.074 17.865 19.000 -0.102 0.000 0.822 111 A HN 0.463 nan 8.150 nan 0.000 0.444 112 S N 0.348 115.870 115.700 -0.296 0.000 2.369 112 S HA -0.267 4.191 4.470 -0.020 0.000 0.225 112 S C 1.962 176.403 174.600 -0.265 0.000 1.043 112 S CA 2.001 60.028 58.200 -0.288 0.000 1.074 112 S CB -0.666 62.424 63.200 -0.183 0.000 0.962 112 S HN 0.673 nan 8.310 nan 0.000 0.433 113 N N 0.841 119.427 118.700 -0.191 0.000 2.166 113 N HA -0.048 4.680 4.740 -0.020 0.000 0.186 113 N C 1.828 177.222 175.510 -0.194 0.000 1.019 113 N CA 1.313 54.266 53.050 -0.161 0.000 0.856 113 N CB -0.866 37.560 38.487 -0.101 0.000 0.993 113 N HN 0.325 nan 8.380 nan 0.000 0.426 114 V N 1.798 121.567 119.914 -0.241 0.000 2.343 114 V HA -0.160 3.948 4.120 -0.020 0.000 0.247 114 V C 2.285 178.283 176.094 -0.161 0.000 1.051 114 V CA 1.146 63.307 62.300 -0.231 0.000 1.036 114 V CB -0.377 31.250 31.823 -0.327 0.000 0.654 114 V HN 0.199 nan 8.190 nan 0.000 0.451 115 I N 0.461 120.866 120.570 -0.275 0.000 2.179 115 I HA -0.240 3.918 4.170 -0.020 0.000 0.242 115 I C 2.569 178.569 176.117 -0.195 0.000 1.088 115 I CA 1.698 62.831 61.300 -0.278 0.000 1.357 115 I CB -0.541 37.048 38.000 -0.685 0.000 1.051 115 I HN 0.395 nan 8.210 nan 0.000 0.409 116 N N 1.632 120.191 118.700 -0.234 0.000 2.058 116 N HA -0.187 4.540 4.740 -0.020 0.000 0.191 116 N C 1.880 177.304 175.510 -0.143 0.000 1.037 116 N CA 2.110 55.040 53.050 -0.199 0.000 0.848 116 N CB -0.079 38.302 38.487 -0.177 0.000 1.021 116 N HN 0.337 nan 8.380 nan 0.000 0.422 117 A N 0.288 123.032 122.820 -0.127 0.000 1.969 117 A HA -0.092 4.216 4.320 -0.020 0.000 0.218 117 A C 2.873 180.404 177.584 -0.088 0.000 1.169 117 A CA 1.269 53.241 52.037 -0.108 0.000 0.635 117 A CB -0.986 17.935 19.000 -0.132 0.000 0.810 117 A HN 0.563 nan 8.150 nan 0.000 0.445 118 C N -0.900 118.366 119.300 -0.057 0.000 2.453 118 C HA -0.014 4.434 4.460 -0.020 0.000 0.277 118 C C 2.636 177.609 174.990 -0.027 0.000 1.262 118 C CA 0.931 59.934 59.018 -0.026 0.000 1.718 118 C CB -1.428 26.349 27.740 0.062 0.000 2.031 118 C HN 0.643 nan 8.230 nan 0.000 0.480 119 L N 0.808 122.023 121.223 -0.013 0.000 2.012 119 L HA -0.218 4.110 4.340 -0.020 0.000 0.210 119 L C 2.629 179.464 176.870 -0.059 0.000 1.073 119 L CA 1.845 56.645 54.840 -0.067 0.000 0.748 119 L CB -0.718 41.177 42.059 -0.274 0.000 0.891 119 L HN 0.378 nan 8.230 nan 0.000 0.431 120 K N 0.054 120.409 120.400 -0.074 0.000 2.103 120 K HA -0.159 4.148 4.320 -0.020 0.000 0.207 120 K C 1.385 177.967 176.600 -0.030 0.000 1.048 120 K CA 1.390 57.650 56.287 -0.046 0.000 0.930 120 K CB 0.069 32.538 32.500 -0.053 0.000 0.716 120 K HN 0.308 nan 8.250 nan 0.000 0.444 121 N N 0.154 118.827 118.700 -0.044 0.000 2.268 121 N HA 0.080 4.808 4.740 -0.020 0.000 0.204 121 N C -0.662 174.826 175.510 -0.038 0.000 1.124 121 N CA 0.735 53.758 53.050 -0.044 0.000 0.838 121 N CB 1.031 39.477 38.487 -0.068 0.000 0.994 121 N HN 0.254 nan 8.380 nan 0.000 0.489 122 A N 0.788 123.592 122.820 -0.025 0.000 2.466 122 A HA -0.221 4.086 4.320 -0.020 0.000 0.295 122 A C 0.166 177.721 177.584 -0.049 0.000 1.465 122 A CA 0.231 52.256 52.037 -0.020 0.000 0.744 122 A CB -2.261 16.736 19.000 -0.005 0.000 1.098 122 A HN 0.210 nan 8.150 nan 0.000 0.402 123 I N 0.437 120.960 120.570 -0.077 0.000 2.696 123 I HA 0.205 4.363 4.170 -0.020 0.000 0.284 123 I C 1.720 177.756 176.117 -0.135 0.000 1.129 123 I CA 1.138 62.376 61.300 -0.103 0.000 1.410 123 I CB 1.345 39.273 38.000 -0.120 0.000 1.399 123 I HN 0.431 nan 8.210 nan 0.000 0.579 124 S N 3.151 118.782 115.700 -0.115 0.000 2.336 124 S HA 0.050 4.508 4.470 -0.020 0.000 0.216 124 S C 0.244 174.744 174.600 -0.167 0.000 1.032 124 S CA 0.786 58.916 58.200 -0.116 0.000 0.973 124 S CB 0.005 63.159 63.200 -0.076 0.000 0.888 124 S HN 0.661 nan 8.310 nan 0.000 0.455 125 Q N 0.304 120.010 119.800 -0.156 0.000 2.375 125 Q HA 0.670 4.997 4.340 -0.020 0.000 0.271 125 Q C -1.696 174.201 176.000 -0.171 0.000 1.074 125 Q CA -0.538 55.164 55.803 -0.168 0.000 0.808 125 Q CB 2.694 31.373 28.738 -0.098 0.000 1.327 125 Q HN 0.060 nan 8.270 nan 0.000 0.441 126 V N 3.103 122.901 119.914 -0.194 0.000 2.577 126 V HA 0.535 4.643 4.120 -0.020 0.000 0.303 126 V C -0.764 175.298 176.094 -0.054 0.000 1.042 126 V CA -0.541 61.697 62.300 -0.104 0.000 0.872 126 V CB 1.885 33.683 31.823 -0.042 0.000 0.998 126 V HN 0.685 nan 8.190 nan 0.000 0.423 127 I N 3.802 124.308 120.570 -0.107 0.000 2.447 127 I HA 0.736 4.893 4.170 -0.020 0.000 0.287 127 I C 0.165 176.099 176.117 -0.305 0.000 1.023 127 I CA -0.573 60.631 61.300 -0.160 0.000 1.083 127 I CB 1.996 39.924 38.000 -0.119 0.000 1.245 127 I HN 0.707 nan 8.210 nan 0.000 0.434 128 A N 7.524 130.037 122.820 -0.511 0.000 2.312 128 A HA 0.782 5.089 4.320 -0.020 0.000 0.326 128 A C -0.595 176.721 177.584 -0.446 0.000 1.172 128 A CA -0.540 51.108 52.037 -0.648 0.000 0.821 128 A CB 0.872 18.957 19.000 -1.525 0.000 1.166 128 A HN 0.696 nan 8.150 nan 0.000 0.493 129 L N 1.977 122.938 121.223 -0.437 0.000 2.326 129 L HA 0.412 4.740 4.340 -0.020 0.000 0.278 129 L C 0.945 177.606 176.870 -0.349 0.000 1.092 129 L CA -0.161 54.416 54.840 -0.439 0.000 0.810 129 L CB 1.446 43.162 42.059 -0.571 0.000 1.153 129 L HN 0.829 nan 8.230 nan 0.000 0.439 130 S N 1.162 116.658 115.700 -0.339 0.000 2.816 130 S HA 0.677 5.134 4.470 -0.020 0.000 0.253 130 S C -0.372 174.046 174.600 -0.302 0.000 1.055 130 S CA -0.180 57.861 58.200 -0.265 0.000 1.032 130 S CB 1.807 64.886 63.200 -0.202 0.000 1.270 130 S HN 0.745 nan 8.310 nan 0.000 0.587 131 T N -0.308 114.094 114.554 -0.253 0.000 3.003 131 T HA 0.218 4.556 4.350 -0.020 0.000 0.354 131 T C -0.650 173.941 174.700 -0.182 0.000 1.651 131 T CA 0.049 62.020 62.100 -0.214 0.000 1.103 131 T CB 0.654 69.459 68.868 -0.106 0.000 1.450 131 T HN 0.670 nan 8.240 nan 0.000 0.484 132 D N 2.323 122.625 120.400 -0.164 0.000 2.309 132 D HA -0.093 4.535 4.640 -0.020 0.000 0.212 132 D C 1.222 177.453 176.300 -0.115 0.000 0.968 132 D CA 0.800 54.701 54.000 -0.165 0.000 0.882 132 D CB 0.082 40.775 40.800 -0.179 0.000 0.918 132 D HN 0.633 nan 8.370 nan 0.000 0.503 133 K N 0.203 120.547 120.400 -0.095 0.000 2.439 133 K HA 0.119 4.427 4.320 -0.020 0.000 0.197 133 K C 1.867 178.378 176.600 -0.148 0.000 1.041 133 K CA 0.710 56.948 56.287 -0.082 0.000 0.970 133 K CB 0.117 32.621 32.500 0.007 0.000 0.773 133 K HN 0.158 nan 8.250 nan 0.000 0.479 134 A N 0.944 123.654 122.820 -0.183 0.000 2.238 134 A HA 0.232 4.540 4.320 -0.020 0.000 0.208 134 A C 0.754 178.260 177.584 -0.130 0.000 1.177 134 A CA 0.140 52.068 52.037 -0.183 0.000 0.804 134 A CB 0.086 18.969 19.000 -0.195 0.000 0.823 134 A HN 0.192 nan 8.150 nan 0.000 0.482 135 A N 0.595 123.346 122.820 -0.114 0.000 2.249 135 A HA 0.512 4.819 4.320 -0.020 0.000 0.314 135 A C 0.262 177.798 177.584 -0.079 0.000 1.290 135 A CA -0.666 51.314 52.037 -0.096 0.000 0.893 135 A CB -0.109 18.829 19.000 -0.102 0.000 1.165 135 A HN 0.393 nan 8.150 nan 0.000 0.530 136 N N 1.048 119.706 118.700 -0.070 0.000 2.714 136 N HA -0.113 4.615 4.740 -0.020 0.000 0.252 136 N C -2.345 173.129 175.510 -0.059 0.000 1.014 136 N CA 1.057 54.072 53.050 -0.059 0.000 0.735 136 N CB -1.344 37.110 38.487 -0.054 0.000 0.924 136 N HN 0.615 nan 8.380 nan 0.000 0.540 137 P HA 0.049 nan 4.420 nan 0.000 0.270 137 P C 1.137 178.406 177.300 -0.051 0.000 1.223 137 P CA -0.014 63.046 63.100 -0.067 0.000 0.785 137 P CB 0.651 32.296 31.700 -0.091 0.000 0.923 138 I N -1.453 119.092 120.570 -0.042 0.000 4.197 138 I HA 0.146 4.304 4.170 -0.020 0.000 0.307 138 I C 0.486 176.587 176.117 -0.027 0.000 1.236 138 I CA -0.296 60.983 61.300 -0.035 0.000 1.321 138 I CB -0.542 37.438 38.000 -0.034 0.000 1.309 138 I HN 0.172 nan 8.210 nan 0.000 0.450 139 N N 1.956 120.648 118.700 -0.014 0.000 2.493 139 N HA 0.178 4.906 4.740 -0.020 0.000 0.275 139 N C 0.645 176.161 175.510 0.010 0.000 1.186 139 N CA -0.665 52.390 53.050 0.008 0.000 0.978 139 N CB 1.427 39.942 38.487 0.046 0.000 1.184 139 N HN 0.180 nan 8.380 nan 0.000 0.487 140 L N 0.970 122.207 121.223 0.023 0.000 2.012 140 L HA -0.139 4.189 4.340 -0.020 0.000 0.210 140 L C 2.010 178.905 176.870 0.042 0.000 1.073 140 L CA 1.655 56.507 54.840 0.021 0.000 0.748 140 L CB -1.056 41.020 42.059 0.029 0.000 0.891 140 L HN 0.771 nan 8.230 nan 0.000 0.431 141 Y N 0.513 120.801 120.300 -0.020 0.000 2.069 141 Y HA -0.238 4.299 4.550 -0.021 0.000 0.278 141 Y C 2.262 178.144 175.900 -0.030 0.000 1.175 141 Y CA 2.022 60.111 58.100 -0.018 0.000 1.134 141 Y CB -1.186 37.264 38.460 -0.017 0.000 0.965 141 Y HN 0.194 nan 8.280 nan 0.000 0.498 142 G N -0.241 108.358 108.800 -0.335 0.000 2.442 142 G HA2 -0.237 3.711 3.960 -0.020 0.000 0.219 142 G HA3 -0.237 3.711 3.960 -0.020 0.000 0.219 142 G C 1.806 176.536 174.900 -0.283 0.000 1.141 142 G CA 1.130 45.977 45.100 -0.421 0.000 0.763 142 G HN 0.711 nan 8.290 nan 0.000 0.554 143 A N 0.784 123.505 122.820 -0.166 0.000 1.930 143 A HA -0.014 4.294 4.320 -0.020 0.000 0.217 143 A C 2.637 180.150 177.584 -0.119 0.000 1.175 143 A CA 2.549 54.518 52.037 -0.114 0.000 0.627 143 A CB -0.934 18.026 19.000 -0.067 0.000 0.815 143 A HN 0.535 nan 8.150 nan 0.000 0.443 144 T N -2.864 111.611 114.554 -0.133 0.000 2.951 144 T HA -0.032 4.306 4.350 -0.020 0.000 0.268 144 T C 1.729 176.353 174.700 -0.128 0.000 1.073 144 T CA 1.222 63.265 62.100 -0.095 0.000 1.134 144 T CB -0.098 68.750 68.868 -0.034 0.000 0.884 144 T HN 0.267 nan 8.240 nan 0.000 0.479 145 K N 0.728 120.975 120.400 -0.254 0.000 2.167 145 K HA 0.222 4.529 4.320 -0.020 0.000 0.203 145 K C 2.161 178.677 176.600 -0.139 0.000 1.052 145 K CA 0.436 56.587 56.287 -0.226 0.000 0.956 145 K CB -0.761 31.502 32.500 -0.394 0.000 0.735 145 K HN 0.313 nan 8.250 nan 0.000 0.451 146 L N 1.293 122.428 121.223 -0.147 0.000 2.017 146 L HA -0.149 4.178 4.340 -0.020 0.000 0.208 146 L C 2.123 178.954 176.870 -0.064 0.000 1.073 146 L CA 1.674 56.454 54.840 -0.100 0.000 0.745 146 L CB -0.828 41.171 42.059 -0.100 0.000 0.894 146 L HN 0.088 nan 8.230 nan 0.000 0.432 147 C N -1.241 118.020 119.300 -0.065 0.000 2.425 147 C HA -0.142 4.306 4.460 -0.020 0.000 0.277 147 C C 3.202 178.171 174.990 -0.035 0.000 1.280 147 C CA 1.144 60.131 59.018 -0.052 0.000 1.744 147 C CB -1.073 26.635 27.740 -0.053 0.000 1.989 147 C HN 0.764 nan 8.230 nan 0.000 0.491 148 S N 1.064 116.762 115.700 -0.004 0.000 2.354 148 S HA -0.197 4.260 4.470 -0.020 0.000 0.219 148 S C 1.525 176.234 174.600 0.181 0.000 1.035 148 S CA 2.206 60.461 58.200 0.091 0.000 1.037 148 S CB -0.507 62.779 63.200 0.144 0.000 0.956 148 S HN 0.555 nan 8.310 nan 0.000 0.428 149 D N 1.287 121.758 120.400 0.119 0.000 2.149 149 D HA -0.116 4.512 4.640 -0.020 0.000 0.194 149 D C 2.098 178.455 176.300 0.095 0.000 1.001 149 D CA 1.099 55.166 54.000 0.112 0.000 0.849 149 D CB -0.292 40.511 40.800 0.004 0.000 0.939 149 D HN 0.351 nan 8.370 nan 0.000 0.449 150 K N 0.271 120.686 120.400 0.024 0.000 2.097 150 K HA -0.046 4.261 4.320 -0.020 0.000 0.206 150 K C 2.432 179.012 176.600 -0.034 0.000 1.049 150 K CA 0.338 56.622 56.287 -0.006 0.000 0.933 150 K CB -0.545 31.936 32.500 -0.031 0.000 0.717 150 K HN 0.273 nan 8.250 nan 0.000 0.442 151 L N -0.533 120.633 121.223 -0.095 0.000 2.027 151 L HA -0.147 4.180 4.340 -0.020 0.000 0.206 151 L C 2.381 179.040 176.870 -0.352 0.000 1.074 151 L CA 1.168 55.856 54.840 -0.253 0.000 0.745 151 L CB -0.467 41.367 42.059 -0.375 0.000 0.898 151 L HN -0.012 nan 8.230 nan 0.000 0.433 152 F N -0.759 119.084 119.950 -0.178 0.000 2.134 152 F HA -0.197 4.318 4.527 -0.020 0.000 0.299 152 F C 2.376 178.105 175.800 -0.118 0.000 1.097 152 F CA 1.240 59.112 58.000 -0.212 0.000 1.264 152 F CB -0.759 38.208 39.000 -0.056 0.000 1.001 152 F HN -0.223 nan 8.300 nan 0.000 0.479 153 V N -1.373 118.633 119.914 0.155 0.000 2.358 153 V HA -0.273 3.835 4.120 -0.020 0.000 0.246 153 V C 2.476 178.705 176.094 0.225 0.000 1.047 153 V CA 2.029 64.451 62.300 0.205 0.000 1.035 153 V CB -0.861 31.058 31.823 0.159 0.000 0.658 153 V HN 0.392 nan 8.190 nan 0.000 0.452 154 S N -0.034 115.722 115.700 0.093 0.000 2.402 154 S HA -0.119 4.339 4.470 -0.020 0.000 0.229 154 S C 2.123 176.702 174.600 -0.035 0.000 1.021 154 S CA 1.252 59.507 58.200 0.092 0.000 0.974 154 S CB -0.336 62.864 63.200 -0.001 0.000 0.800 154 S HN 0.605 nan 8.310 nan 0.000 0.484 155 A N 2.018 124.683 122.820 -0.259 0.000 2.084 155 A HA -0.144 4.164 4.320 -0.020 0.000 0.221 155 A C 1.951 179.438 177.584 -0.160 0.000 1.161 155 A CA 1.624 53.364 52.037 -0.495 0.000 0.653 155 A CB -0.710 17.434 19.000 -1.427 0.000 0.802 155 A HN 0.679 nan 8.150 nan 0.000 0.457 156 N N 0.153 118.805 118.700 -0.081 0.000 2.331 156 N HA -0.105 4.622 4.740 -0.020 0.000 0.180 156 N C 0.835 176.173 175.510 -0.287 0.000 1.019 156 N CA 0.597 53.534 53.050 -0.189 0.000 0.881 156 N CB -0.340 37.705 38.487 -0.737 0.000 0.972 156 N HN 0.415 nan 8.380 nan 0.000 0.435 157 N N 0.677 119.288 118.700 -0.149 0.000 2.530 157 N HA -0.058 4.670 4.740 -0.020 0.000 0.216 157 N C -0.426 175.162 175.510 0.131 0.000 1.315 157 N CA 0.029 53.121 53.050 0.070 0.000 0.858 157 N CB -0.417 38.224 38.487 0.257 0.000 1.138 157 N HN 0.094 nan 8.380 nan 0.000 0.473 158 F N 0.585 120.509 119.950 -0.043 0.000 2.461 158 F HA 0.466 4.980 4.527 -0.021 0.000 0.337 158 F C -0.186 175.610 175.800 -0.007 0.000 1.079 158 F CA -0.737 57.255 58.000 -0.013 0.000 1.032 158 F CB 1.027 40.031 39.000 0.007 0.000 1.327 158 F HN -0.256 nan 8.300 nan 0.000 0.491 159 K N 1.762 121.337 120.400 -1.375 0.000 2.896 159 K HA 0.378 4.686 4.320 -0.020 0.000 0.228 159 K C -0.674 175.238 176.600 -1.147 0.000 1.151 159 K CA -0.370 55.382 56.287 -0.893 0.000 1.035 159 K CB 1.034 33.253 32.500 -0.468 0.000 1.263 159 K HN 0.848 nan 8.250 nan 0.000 0.574 160 G N -0.338 108.010 108.800 -0.754 0.000 2.552 160 G HA2 0.187 4.135 3.960 -0.020 0.000 0.324 160 G HA3 0.187 4.135 3.960 -0.020 0.000 0.324 160 G C 0.053 174.923 174.900 -0.051 0.000 1.217 160 G CA -0.551 44.449 45.100 -0.167 0.000 0.989 160 G HN 0.247 nan 8.290 nan 0.000 0.490 161 S N -0.053 115.655 115.700 0.012 0.000 2.967 161 S HA 0.375 4.833 4.470 -0.020 0.000 0.254 161 S C 0.507 175.116 174.600 0.015 0.000 1.089 161 S CA 0.484 58.685 58.200 0.001 0.000 1.183 161 S CB -0.453 62.751 63.200 0.006 0.000 0.848 161 S HN 0.783 nan 8.310 nan 0.000 0.477 162 S N 1.322 117.038 115.700 0.026 0.000 2.284 162 S HA 0.075 4.533 4.470 -0.020 0.000 0.220 162 S C -1.297 173.324 174.600 0.034 0.000 0.692 162 S CA -0.735 57.478 58.200 0.021 0.000 0.895 162 S CB -0.029 63.183 63.200 0.021 0.000 1.346 162 S HN 0.236 nan 8.310 nan 0.000 0.391 163 Q N 2.341 122.149 119.800 0.013 0.000 2.320 163 Q HA 0.180 4.508 4.340 -0.020 0.000 0.311 163 Q C 0.135 176.123 176.000 -0.020 0.000 1.083 163 Q CA 1.169 56.980 55.803 0.014 0.000 1.001 163 Q CB 0.315 29.048 28.738 -0.008 0.000 1.074 163 Q HN 0.526 nan 8.270 nan 0.000 0.379 164 T N 4.425 118.964 114.554 -0.025 0.000 2.758 164 T HA 0.310 4.647 4.350 -0.020 0.000 0.285 164 T C -0.410 174.097 174.700 -0.322 0.000 0.981 164 T CA -0.735 61.238 62.100 -0.211 0.000 0.965 164 T CB 0.677 69.380 68.868 -0.276 0.000 0.927 164 T HN 0.413 nan 8.240 nan 0.000 0.448 165 Q N 2.522 122.119 119.800 -0.339 0.000 2.256 165 Q HA 0.479 4.807 4.340 -0.020 0.000 0.254 165 Q C -1.124 174.658 176.000 -0.363 0.000 0.916 165 Q CA -0.357 55.313 55.803 -0.222 0.000 0.932 165 Q CB 1.184 29.872 28.738 -0.084 0.000 1.207 165 Q HN 0.532 nan 8.270 nan 0.000 0.426 166 F N 0.745 120.723 119.950 0.048 0.000 2.449 166 F HA 0.429 4.944 4.527 -0.021 0.000 0.342 166 F C 0.136 175.994 175.800 0.096 0.000 1.127 166 F CA -0.422 57.635 58.000 0.096 0.000 0.975 166 F CB 1.977 41.066 39.000 0.149 0.000 1.146 166 F HN 0.375 nan 8.300 nan 0.000 0.444 167 S N 1.448 117.280 115.700 0.221 0.000 2.627 167 S HA 0.840 5.298 4.470 -0.020 0.000 0.283 167 S C -1.142 173.478 174.600 0.032 0.000 1.127 167 S CA -0.796 57.489 58.200 0.140 0.000 0.863 167 S CB 2.481 65.799 63.200 0.196 0.000 1.121 167 S HN 0.234 nan 8.310 nan 0.000 0.479 168 V N 1.429 121.351 119.914 0.012 0.000 2.735 168 V HA 0.647 4.755 4.120 -0.020 0.000 0.310 168 V C -0.940 175.173 176.094 0.032 0.000 1.061 168 V CA -0.627 61.641 62.300 -0.054 0.000 0.913 168 V CB 1.984 33.774 31.823 -0.056 0.000 1.005 168 V HN 0.630 nan 8.190 nan 0.000 0.428 169 V N 4.660 124.558 119.914 -0.027 0.000 2.407 169 V HA 0.565 4.673 4.120 -0.020 0.000 0.291 169 V C -0.163 175.881 176.094 -0.084 0.000 1.018 169 V CA -0.573 61.770 62.300 0.072 0.000 0.842 169 V CB 1.750 33.615 31.823 0.071 0.000 0.996 169 V HN 0.864 nan 8.190 nan 0.000 0.426 170 R N 5.093 125.603 120.500 0.016 0.000 2.534 170 R HA 0.714 5.042 4.340 -0.020 0.000 0.301 170 R C -1.789 174.481 176.300 -0.049 0.000 0.961 170 R CA -0.385 55.623 56.100 -0.153 0.000 0.871 170 R CB 1.789 32.029 30.300 -0.099 0.000 1.170 170 R HN 0.732 nan 8.270 nan 0.000 0.446 171 Y N 0.320 120.586 120.300 -0.058 0.000 2.638 171 Y HA 0.644 5.182 4.550 -0.021 0.000 0.335 171 Y C -0.119 175.682 175.900 -0.164 0.000 1.155 171 Y CA -1.029 56.995 58.100 -0.128 0.000 1.046 171 Y CB 0.402 38.827 38.460 -0.057 0.000 1.303 171 Y HN 0.613 nan 8.280 nan 0.000 0.460 172 G N 0.407 109.234 108.800 0.046 0.000 2.514 172 G HA2 0.149 4.097 3.960 -0.020 0.000 0.245 172 G HA3 0.149 4.097 3.960 -0.020 0.000 0.245 172 G C -0.522 174.387 174.900 0.016 0.000 1.488 172 G CA -1.198 43.887 45.100 -0.026 0.000 1.063 172 G HN 0.784 nan 8.290 nan 0.000 0.557 173 N N -0.428 118.143 118.700 -0.215 0.000 2.357 173 N HA 0.008 4.736 4.740 -0.020 0.000 0.257 173 N C -0.553 174.910 175.510 -0.078 0.000 1.250 173 N CA 0.053 52.913 53.050 -0.317 0.000 0.862 173 N CB 1.282 39.186 38.487 -0.972 0.000 1.066 173 N HN 0.017 nan 8.380 nan 0.000 0.468 174 V N 3.945 123.907 119.914 0.080 0.000 2.339 174 V HA 0.015 4.123 4.120 -0.020 0.000 0.261 174 V C 0.561 176.820 176.094 0.276 0.000 1.058 174 V CA -0.598 61.809 62.300 0.177 0.000 0.897 174 V CB 0.935 32.869 31.823 0.185 0.000 1.052 174 V HN 0.381 nan 8.190 nan 0.000 0.480 175 V N 5.332 125.491 119.914 0.408 0.000 2.703 175 V HA 0.077 4.184 4.120 -0.020 0.000 0.300 175 V C 1.484 177.694 176.094 0.193 0.000 1.063 175 V CA 1.312 63.836 62.300 0.373 0.000 1.240 175 V CB -0.577 31.356 31.823 0.183 0.000 0.845 175 V HN 1.311 nan 8.190 nan 0.000 0.476 176 G N 3.523 112.425 108.800 0.170 0.000 2.333 176 G HA2 -0.228 3.720 3.960 -0.020 0.000 0.296 176 G HA3 -0.228 3.720 3.960 -0.020 0.000 0.296 176 G C 0.186 175.157 174.900 0.120 0.000 1.059 176 G CA 0.387 45.551 45.100 0.107 0.000 1.050 176 G HN 1.108 nan 8.290 nan 0.000 0.508 177 S N -0.996 114.786 115.700 0.136 0.000 2.632 177 S HA 0.465 4.923 4.470 -0.020 0.000 0.271 177 S C 1.272 175.940 174.600 0.113 0.000 1.260 177 S CA -0.402 57.873 58.200 0.125 0.000 1.010 177 S CB 0.623 63.897 63.200 0.123 0.000 0.965 177 S HN 0.629 nan 8.310 nan 0.000 0.534 178 R N 1.762 122.328 120.500 0.111 0.000 3.770 178 R HA 0.085 4.413 4.340 -0.020 0.000 0.170 178 R C 0.789 177.156 176.300 0.111 0.000 1.795 178 R CA 1.020 57.185 56.100 0.109 0.000 1.228 178 R CB -1.486 28.876 30.300 0.103 0.000 1.290 178 R HN 0.922 nan 8.270 nan 0.000 0.709 179 G N 0.434 109.310 108.800 0.128 0.000 2.148 179 G HA2 -0.226 3.722 3.960 -0.020 0.000 0.120 179 G HA3 -0.226 3.722 3.960 -0.020 0.000 0.120 179 G C -0.019 174.929 174.900 0.081 0.000 1.034 179 G CA -0.025 45.158 45.100 0.138 0.000 0.710 179 G HN 0.610 nan 8.290 nan 0.000 0.495 180 S N -1.426 114.327 115.700 0.088 0.000 2.448 180 S HA 0.729 5.187 4.470 -0.020 0.000 0.271 180 S C 1.579 176.199 174.600 0.033 0.000 1.145 180 S CA 0.465 58.691 58.200 0.043 0.000 1.022 180 S CB 1.043 64.296 63.200 0.087 0.000 1.202 180 S HN 1.186 nan 8.310 nan 0.000 0.479 181 V N 0.381 120.303 119.914 0.015 0.000 2.256 181 V HA -0.049 4.059 4.120 -0.020 0.000 0.240 181 V C 2.320 178.271 176.094 -0.239 0.000 1.036 181 V CA 1.916 64.149 62.300 -0.112 0.000 1.008 181 V CB -0.907 30.831 31.823 -0.142 0.000 0.648 181 V HN 0.679 nan 8.190 nan 0.000 0.453 182 V N 1.067 120.850 119.914 -0.218 0.000 2.231 182 V HA -0.181 3.927 4.120 -0.020 0.000 0.250 182 V C -0.214 175.888 176.094 0.014 0.000 1.058 182 V CA 2.895 65.075 62.300 -0.199 0.000 1.022 182 V CB -2.216 29.540 31.823 -0.112 0.000 0.640 182 V HN 0.525 nan 8.190 nan 0.000 0.445 183 P HA -0.061 nan 4.420 nan 0.000 0.261 183 P C 0.592 178.048 177.300 0.260 0.000 1.297 183 P CA 1.122 64.314 63.100 0.153 0.000 0.757 183 P CB -0.183 31.605 31.700 0.146 0.000 1.149 184 F N -2.190 117.841 119.950 0.134 0.000 2.549 184 F HA 0.202 4.716 4.527 -0.021 0.000 0.275 184 F C 1.558 177.571 175.800 0.355 0.000 0.990 184 F CA 0.087 58.227 58.000 0.233 0.000 1.274 184 F CB -0.059 39.114 39.000 0.288 0.000 1.064 184 F HN -0.284 nan 8.300 nan 0.000 0.715 185 F N 1.470 121.540 119.950 0.201 0.000 2.664 185 F HA -0.055 4.459 4.527 -0.022 0.000 0.297 185 F C 1.696 177.515 175.800 0.032 0.000 1.164 185 F CA 0.734 58.796 58.000 0.104 0.000 1.472 185 F CB -1.127 37.931 39.000 0.097 0.000 1.108 185 F HN 0.067 nan 8.300 nan 0.000 0.596 186 K N -0.398 120.119 120.400 0.194 0.000 2.306 186 K HA 0.034 4.341 4.320 -0.020 0.000 0.200 186 K C 1.884 178.489 176.600 0.008 0.000 1.083 186 K CA 0.047 56.384 56.287 0.085 0.000 0.959 186 K CB 0.117 32.662 32.500 0.075 0.000 0.994 186 K HN -0.002 nan 8.250 nan 0.000 0.492 187 K N 1.400 121.772 120.400 -0.047 0.000 2.365 187 K HA 0.049 4.357 4.320 -0.020 0.000 0.199 187 K C 1.678 178.165 176.600 -0.188 0.000 1.045 187 K CA 0.529 56.733 56.287 -0.137 0.000 0.962 187 K CB 0.235 32.600 32.500 -0.226 0.000 0.759 187 K HN 0.051 nan 8.250 nan 0.000 0.469 188 L N -0.327 120.789 121.223 -0.178 0.000 2.200 188 L HA -0.028 4.300 4.340 -0.020 0.000 0.200 188 L C 1.969 178.791 176.870 -0.080 0.000 1.072 188 L CA 0.269 55.017 54.840 -0.154 0.000 0.787 188 L CB -0.108 41.869 42.059 -0.137 0.000 0.957 188 L HN -0.093 nan 8.230 nan 0.000 0.459 189 V N 0.140 120.026 119.914 -0.047 0.000 3.078 189 V HA -0.220 3.888 4.120 -0.020 0.000 0.265 189 V C 2.243 178.322 176.094 -0.025 0.000 1.122 189 V CA 1.344 63.627 62.300 -0.029 0.000 1.141 189 V CB -0.484 31.336 31.823 -0.006 0.000 0.735 189 V HN 0.518 nan 8.190 nan 0.000 0.498 190 Q N 0.329 120.109 119.800 -0.032 0.000 2.302 190 Q HA -0.007 4.320 4.340 -0.020 0.000 0.202 190 Q C 0.698 176.679 176.000 -0.031 0.000 0.936 190 Q CA 0.689 56.475 55.803 -0.027 0.000 0.886 190 Q CB 0.274 28.995 28.738 -0.028 0.000 0.986 190 Q HN 0.586 nan 8.270 nan 0.000 0.487 191 N N 2.049 120.723 118.700 -0.043 0.000 2.699 191 N HA 0.068 4.795 4.740 -0.020 0.000 0.317 191 N C -1.292 174.197 175.510 -0.035 0.000 1.661 191 N CA 0.031 53.058 53.050 -0.039 0.000 0.979 191 N CB 0.762 39.220 38.487 -0.049 0.000 1.329 191 N HN 0.266 nan 8.380 nan 0.000 0.497 192 K N -1.026 119.357 120.400 -0.029 0.000 4.405 192 K HA -0.231 4.077 4.320 -0.020 0.000 0.287 192 K C -0.490 176.092 176.600 -0.030 0.000 0.905 192 K CA 0.453 56.725 56.287 -0.025 0.000 0.867 192 K CB -1.947 30.542 32.500 -0.019 0.000 1.652 192 K HN 0.220 nan 8.250 nan 0.000 0.435 193 A N 2.468 125.266 122.820 -0.037 0.000 2.618 193 A HA 0.200 4.508 4.320 -0.020 0.000 0.293 193 A C 1.723 179.285 177.584 -0.037 0.000 1.413 193 A CA 0.230 52.241 52.037 -0.045 0.000 1.074 193 A CB -0.050 18.914 19.000 -0.061 0.000 1.087 193 A HN 0.983 nan 8.150 nan 0.000 0.553 194 S N 1.535 117.218 115.700 -0.028 0.000 2.402 194 S HA -0.124 4.334 4.470 -0.020 0.000 0.233 194 S C 0.568 175.152 174.600 -0.026 0.000 1.030 194 S CA 1.421 59.608 58.200 -0.021 0.000 1.003 194 S CB -0.122 63.070 63.200 -0.013 0.000 0.813 194 S HN 0.885 nan 8.310 nan 0.000 0.477 195 E N -1.103 119.076 120.200 -0.035 0.000 2.552 195 E HA 0.353 4.691 4.350 -0.020 0.000 0.297 195 E C -1.951 174.612 176.600 -0.063 0.000 1.038 195 E CA -0.454 55.918 56.400 -0.047 0.000 0.856 195 E CB 0.989 30.672 29.700 -0.028 0.000 1.222 195 E HN 0.330 nan 8.360 nan 0.000 0.422 196 I N 5.309 125.805 120.570 -0.123 0.000 2.307 196 I HA 0.297 4.455 4.170 -0.020 0.000 0.287 196 I C -2.163 173.865 176.117 -0.148 0.000 1.054 196 I CA -2.073 59.110 61.300 -0.194 0.000 1.218 196 I CB 0.910 38.615 38.000 -0.491 0.000 1.398 196 I HN 0.284 nan 8.210 nan 0.000 0.475 197 P HA 0.009 nan 4.420 nan 0.000 0.264 197 P C -0.503 176.821 177.300 0.040 0.000 1.179 197 P CA 0.493 63.603 63.100 0.016 0.000 0.763 197 P CB 0.639 32.372 31.700 0.055 0.000 0.806 198 I N 0.355 120.956 120.570 0.052 0.000 3.516 198 I HA 0.473 4.631 4.170 -0.020 0.000 0.302 198 I C 1.104 177.261 176.117 0.067 0.000 1.143 198 I CA -0.531 60.821 61.300 0.087 0.000 1.003 198 I CB 1.216 39.264 38.000 0.082 0.000 1.347 198 I HN 0.420 nan 8.210 nan 0.000 0.486 199 T N -2.191 112.404 114.554 0.069 0.000 2.352 199 T HA 0.280 4.618 4.350 -0.020 0.000 0.186 199 T C -0.596 174.129 174.700 0.042 0.000 0.706 199 T CA -0.288 61.840 62.100 0.046 0.000 1.355 199 T CB -0.026 68.864 68.868 0.037 0.000 2.156 199 T HN 0.361 nan 8.240 nan 0.000 0.441 200 D N 0.193 120.612 120.400 0.031 0.000 2.389 200 D HA 0.298 4.925 4.640 -0.020 0.000 0.247 200 D C 0.570 176.901 176.300 0.052 0.000 1.128 200 D CA -0.304 53.712 54.000 0.028 0.000 0.884 200 D CB 0.342 41.142 40.800 0.000 0.000 1.194 200 D HN 0.457 nan 8.370 nan 0.000 0.441 201 I N 3.259 123.863 120.570 0.056 0.000 3.684 201 I HA 0.073 4.231 4.170 -0.020 0.000 0.308 201 I C 1.354 177.527 176.117 0.093 0.000 1.263 201 I CA 0.264 61.607 61.300 0.072 0.000 1.174 201 I CB -0.301 37.733 38.000 0.057 0.000 1.021 201 I HN 0.347 nan 8.210 nan 0.000 0.451 202 R N -0.294 120.269 120.500 0.105 0.000 2.517 202 R HA 0.243 4.570 4.340 -0.020 0.000 0.265 202 R C 0.562 177.005 176.300 0.237 0.000 0.921 202 R CA -0.508 55.697 56.100 0.175 0.000 1.054 202 R CB 0.302 30.701 30.300 0.165 0.000 1.340 202 R HN 0.126 nan 8.270 nan 0.000 0.551 203 M N 2.833 122.503 119.600 0.116 0.000 2.409 203 M HA -0.065 4.403 4.480 -0.020 0.000 0.376 203 M C -0.114 176.313 176.300 0.211 0.000 1.631 203 M CA 0.767 56.120 55.300 0.089 0.000 0.987 203 M CB 0.182 32.823 32.600 0.069 0.000 2.090 203 M HN 0.148 nan 8.290 nan 0.000 0.474 204 T N 4.292 119.012 114.554 0.277 0.000 2.907 204 T HA 0.905 5.243 4.350 -0.020 0.000 0.292 204 T C -0.373 174.373 174.700 0.076 0.000 1.043 204 T CA -1.198 61.059 62.100 0.261 0.000 1.003 204 T CB 2.052 71.111 68.868 0.320 0.000 1.084 204 T HN 0.644 nan 8.240 nan 0.000 0.483 205 R N 0.560 121.024 120.500 -0.059 0.000 2.739 205 R HA 0.474 4.802 4.340 -0.020 0.000 0.271 205 R C -1.392 174.604 176.300 -0.506 0.000 1.010 205 R CA -0.732 55.196 56.100 -0.286 0.000 0.897 205 R CB 1.669 31.730 30.300 -0.398 0.000 1.236 205 R HN 0.659 nan 8.270 nan 0.000 0.466 206 F N 0.032 119.684 119.950 -0.497 0.000 2.370 206 F HA 0.413 4.930 4.527 -0.016 0.000 0.324 206 F C 0.039 175.449 175.800 -0.649 0.000 1.116 206 F CA 0.306 58.062 58.000 -0.406 0.000 1.123 206 F CB 0.843 39.667 39.000 -0.294 0.000 1.238 206 F HN 0.281 nan 8.300 nan 0.000 0.536 207 W N 3.223 124.593 121.300 0.116 0.000 3.033 207 W HA 0.746 5.392 4.660 -0.024 0.000 0.336 207 W C -1.051 175.483 176.519 0.026 0.000 1.173 207 W CA -0.635 56.740 57.345 0.051 0.000 1.185 207 W CB 1.860 31.324 29.460 0.007 0.000 1.425 207 W HN 0.294 nan 8.180 nan 0.000 0.536 208 I N 1.224 121.961 120.570 0.279 0.000 2.897 208 I HA 0.380 4.537 4.170 -0.020 0.000 0.299 208 I C -0.478 175.689 176.117 0.083 0.000 1.527 208 I CA -0.567 60.788 61.300 0.091 0.000 0.979 208 I CB 1.912 39.859 38.000 -0.088 0.000 1.360 208 I HN 0.455 nan 8.210 nan 0.000 0.495 209 T N 2.714 117.281 114.554 0.022 0.000 2.918 209 T HA 0.282 4.620 4.350 -0.020 0.000 0.283 209 T C 0.792 175.488 174.700 -0.006 0.000 1.001 209 T CA -0.626 61.491 62.100 0.029 0.000 1.041 209 T CB 1.617 70.496 68.868 0.018 0.000 1.028 209 T HN 0.569 nan 8.240 nan 0.000 0.511 210 L N 1.153 122.396 121.223 0.035 0.000 2.046 210 L HA 0.014 4.342 4.340 -0.020 0.000 0.208 210 L C 2.215 179.092 176.870 0.011 0.000 1.077 210 L CA 2.348 57.219 54.840 0.052 0.000 0.747 210 L CB -1.232 40.870 42.059 0.073 0.000 0.896 210 L HN 1.008 nan 8.230 nan 0.000 0.432 211 D N -0.969 119.429 120.400 -0.002 0.000 2.144 211 D HA -0.233 4.395 4.640 -0.020 0.000 0.199 211 D C 1.924 178.217 176.300 -0.012 0.000 0.984 211 D CA 1.575 55.565 54.000 -0.017 0.000 0.834 211 D CB -0.057 40.734 40.800 -0.014 0.000 0.955 211 D HN 0.533 nan 8.370 nan 0.000 0.465 212 E N -0.448 119.739 120.200 -0.023 0.000 2.110 212 E HA -0.069 4.269 4.350 -0.020 0.000 0.193 212 E C 2.174 178.762 176.600 -0.020 0.000 0.988 212 E CA 0.948 57.330 56.400 -0.032 0.000 0.804 212 E CB -0.289 29.369 29.700 -0.070 0.000 0.745 212 E HN 0.470 nan 8.360 nan 0.000 0.458 213 G N 0.758 109.505 108.800 -0.090 0.000 2.414 213 G HA2 -0.230 3.717 3.960 -0.020 0.000 0.215 213 G HA3 -0.230 3.717 3.960 -0.020 0.000 0.215 213 G C 1.727 176.823 174.900 0.326 0.000 1.188 213 G CA 0.725 45.789 45.100 -0.060 0.000 0.783 213 G HN 0.114 nan 8.290 nan 0.000 0.537 214 V N 1.375 121.420 119.914 0.218 0.000 2.231 214 V HA -0.239 3.869 4.120 -0.020 0.000 0.248 214 V C 3.176 179.374 176.094 0.174 0.000 1.054 214 V CA 2.448 64.842 62.300 0.157 0.000 1.015 214 V CB -0.836 30.918 31.823 -0.115 0.000 0.638 214 V HN 0.394 nan 8.190 nan 0.000 0.444 215 S N -0.351 115.399 115.700 0.084 0.000 2.374 215 S HA -0.245 4.213 4.470 -0.020 0.000 0.227 215 S C 1.790 176.451 174.600 0.100 0.000 1.037 215 S CA 2.072 60.305 58.200 0.054 0.000 1.024 215 S CB -0.543 62.677 63.200 0.033 0.000 0.861 215 S HN 0.553 nan 8.310 nan 0.000 0.456 216 F N 2.383 122.328 119.950 -0.009 0.000 2.102 216 F HA -0.096 4.420 4.527 -0.019 0.000 0.298 216 F C 2.229 178.005 175.800 -0.041 0.000 1.105 216 F CA 0.794 58.764 58.000 -0.051 0.000 1.239 216 F CB -0.713 38.281 39.000 -0.010 0.000 0.991 216 F HN -0.030 nan 8.300 nan 0.000 0.474 217 V N -0.068 119.902 119.914 0.093 0.000 2.407 217 V HA -0.268 3.840 4.120 -0.020 0.000 0.248 217 V C 2.401 178.490 176.094 -0.010 0.000 1.055 217 V CA 1.366 63.686 62.300 0.033 0.000 1.049 217 V CB -0.759 31.283 31.823 0.364 0.000 0.662 217 V HN 0.276 nan 8.190 nan 0.000 0.455 218 L N 0.006 121.280 121.223 0.085 0.000 2.131 218 L HA -0.122 4.205 4.340 -0.020 0.000 0.210 218 L C 2.308 179.102 176.870 -0.127 0.000 1.092 218 L CA 1.887 56.742 54.840 0.024 0.000 0.759 218 L CB -0.892 41.154 42.059 -0.021 0.000 0.903 218 L HN 0.304 nan 8.230 nan 0.000 0.435 219 K N -1.680 118.585 120.400 -0.224 0.000 2.243 219 K HA -0.026 4.282 4.320 -0.020 0.000 0.201 219 K C 2.053 178.332 176.600 -0.535 0.000 1.051 219 K CA 0.773 56.866 56.287 -0.323 0.000 0.970 219 K CB 0.192 32.514 32.500 -0.297 0.000 0.755 219 K HN 0.165 nan 8.250 nan 0.000 0.465 220 S N 1.348 116.598 115.700 -0.750 0.000 2.419 220 S HA -0.070 4.388 4.470 -0.020 0.000 0.233 220 S C 1.665 175.907 174.600 -0.596 0.000 1.016 220 S CA 0.804 58.356 58.200 -1.081 0.000 0.974 220 S CB -0.135 62.335 63.200 -1.218 0.000 0.786 220 S HN 0.274 nan 8.310 nan 0.000 0.492 221 L N 0.992 122.011 121.223 -0.340 0.000 2.083 221 L HA -0.116 4.212 4.340 -0.020 0.000 0.209 221 L C 2.315 179.068 176.870 -0.194 0.000 1.083 221 L CA 1.249 55.976 54.840 -0.189 0.000 0.752 221 L CB -0.416 41.583 42.059 -0.100 0.000 0.899 221 L HN 0.270 nan 8.230 nan 0.000 0.433 222 K N 0.104 120.366 120.400 -0.229 0.000 2.288 222 K HA -0.109 4.198 4.320 -0.020 0.000 0.201 222 K C 1.824 178.286 176.600 -0.229 0.000 1.048 222 K CA 0.962 57.131 56.287 -0.197 0.000 0.956 222 K CB 0.083 32.477 32.500 -0.177 0.000 0.746 222 K HN 0.452 nan 8.250 nan 0.000 0.461 223 R N 0.553 120.864 120.500 -0.315 0.000 2.446 223 R HA 0.193 4.521 4.340 -0.020 0.000 0.254 223 R C 0.744 176.861 176.300 -0.305 0.000 0.918 223 R CA -0.181 55.732 56.100 -0.312 0.000 1.069 223 R CB -0.299 29.812 30.300 -0.316 0.000 1.194 223 R HN 0.075 nan 8.270 nan 0.000 0.534 224 M N 0.749 120.239 119.600 -0.184 0.000 2.248 224 M HA 0.172 4.640 4.480 -0.020 0.000 0.337 224 M C -0.148 176.073 176.300 -0.131 0.000 1.121 224 M CA 0.485 55.826 55.300 0.068 0.000 1.155 224 M CB 0.584 33.312 32.600 0.213 0.000 1.514 224 M HN -0.027 nan 8.290 nan 0.000 0.452 225 H N 1.624 120.806 119.070 0.186 0.000 2.855 225 H HA 0.356 4.899 4.556 -0.021 0.000 0.259 225 H C 0.635 176.026 175.328 0.105 0.000 0.972 225 H CA 0.776 56.870 56.048 0.077 0.000 1.213 225 H CB 0.842 30.583 29.762 -0.034 0.000 1.451 225 H HN 1.046 nan 8.280 nan 0.000 0.484 226 G N -0.543 108.437 108.800 0.299 0.000 3.367 226 G HA2 0.199 4.146 3.960 -0.020 0.000 0.686 226 G HA3 0.199 4.146 3.960 -0.020 0.000 0.686 226 G C 0.612 175.739 174.900 0.377 0.000 1.146 226 G CA -0.038 45.209 45.100 0.244 0.000 0.913 226 G HN 0.681 nan 8.290 nan 0.000 0.554 227 G N 0.844 109.839 108.800 0.325 0.000 2.211 227 G HA2 0.004 3.951 3.960 -0.020 0.000 0.201 227 G HA3 0.004 3.951 3.960 -0.020 0.000 0.201 227 G C 0.174 175.144 174.900 0.117 0.000 0.997 227 G CA 0.759 46.102 45.100 0.405 0.000 0.652 227 G HN 1.283 nan 8.290 nan 0.000 0.500 228 E N -0.043 120.143 120.200 -0.024 0.000 2.349 228 E HA 0.686 5.024 4.350 -0.020 0.000 0.262 228 E C 0.295 176.674 176.600 -0.369 0.000 1.088 228 E CA -0.213 55.954 56.400 -0.389 0.000 0.899 228 E CB 1.457 30.629 29.700 -0.879 0.000 1.044 228 E HN 0.283 nan 8.360 nan 0.000 0.420 229 I N 3.047 123.410 120.570 -0.345 0.000 2.502 229 I HA 0.216 4.374 4.170 -0.020 0.000 0.276 229 I C -0.868 175.198 176.117 -0.084 0.000 1.057 229 I CA -0.516 60.693 61.300 -0.152 0.000 1.163 229 I CB 0.281 38.238 38.000 -0.071 0.000 1.288 229 I HN 0.369 nan 8.210 nan 0.000 0.479 230 F N 5.293 125.324 119.950 0.134 0.000 2.495 230 F HA 0.265 4.779 4.527 -0.021 0.000 0.365 230 F C 0.438 176.490 175.800 0.420 0.000 1.090 230 F CA -0.309 57.849 58.000 0.263 0.000 1.235 230 F CB 0.944 39.956 39.000 0.019 0.000 1.119 230 F HN 0.025 nan 8.300 nan 0.000 0.562 231 V N 5.260 125.620 119.914 0.744 0.000 2.409 231 V HA 0.318 4.426 4.120 -0.020 0.000 0.290 231 V C -2.194 174.225 176.094 0.543 0.000 1.017 231 V CA -1.849 60.795 62.300 0.573 0.000 0.841 231 V CB 1.632 33.763 31.823 0.513 0.000 1.003 231 V HN 0.509 nan 8.190 nan 0.000 0.426 232 P HA 0.288 nan 4.420 nan 0.000 0.277 232 P C -0.862 176.470 177.300 0.054 0.000 1.240 232 P CA -0.626 62.275 63.100 -0.332 0.000 0.798 232 P CB 1.226 32.175 31.700 -1.251 0.000 0.979 233 K N 3.235 123.671 120.400 0.060 0.000 2.310 233 K HA 0.368 4.675 4.320 -0.020 0.000 0.290 233 K C 0.405 177.096 176.600 0.152 0.000 1.077 233 K CA -0.224 56.180 56.287 0.195 0.000 0.922 233 K CB -0.108 32.414 32.500 0.036 0.000 1.057 233 K HN 0.498 nan 8.250 nan 0.000 0.479 234 I N 0.145 120.869 120.570 0.256 0.000 2.892 234 I HA 0.619 4.776 4.170 -0.020 0.000 0.306 234 I C -2.845 173.429 176.117 0.262 0.000 1.078 234 I CA -3.331 58.083 61.300 0.189 0.000 1.032 234 I CB 2.135 40.206 38.000 0.118 0.000 1.229 234 I HN 0.239 nan 8.210 nan 0.000 0.435 235 P HA 0.287 nan 4.420 nan 0.000 0.276 235 P C -0.980 176.313 177.300 -0.012 0.000 1.252 235 P CA -0.372 62.769 63.100 0.068 0.000 0.802 235 P CB 1.168 32.925 31.700 0.096 0.000 1.035 236 S N 0.887 116.352 115.700 -0.392 0.000 2.600 236 S HA 0.853 5.311 4.470 -0.020 0.000 0.300 236 S C -1.102 173.316 174.600 -0.305 0.000 1.087 236 S CA -0.765 57.095 58.200 -0.566 0.000 0.965 236 S CB 0.310 62.704 63.200 -1.344 0.000 1.089 236 S HN 0.488 nan 8.310 nan 0.000 0.496 237 M N 3.682 123.365 119.600 0.138 0.000 2.322 237 M HA 0.420 4.888 4.480 -0.020 0.000 0.286 237 M C -1.309 175.267 176.300 0.459 0.000 1.111 237 M CA -0.549 54.988 55.300 0.395 0.000 0.941 237 M CB 1.719 34.410 32.600 0.152 0.000 1.671 237 M HN 0.731 nan 8.290 nan 0.000 0.470 238 K N 3.483 124.194 120.400 0.519 0.000 2.382 238 K HA 0.147 4.455 4.320 -0.020 0.000 0.275 238 K C 0.710 177.474 176.600 0.275 0.000 1.009 238 K CA -0.432 56.084 56.287 0.381 0.000 0.970 238 K CB 0.813 33.496 32.500 0.304 0.000 0.934 238 K HN 0.842 nan 8.250 nan 0.000 0.479 239 M N 2.897 122.646 119.600 0.247 0.000 2.706 239 M HA -0.103 4.365 4.480 -0.020 0.000 0.251 239 M C 1.590 177.999 176.300 0.182 0.000 1.070 239 M CA 1.316 56.745 55.300 0.217 0.000 1.073 239 M CB -1.411 31.307 32.600 0.196 0.000 1.449 239 M HN 0.780 nan 8.290 nan 0.000 0.531 240 T N -2.004 112.644 114.554 0.157 0.000 2.781 240 T HA -0.067 4.271 4.350 -0.020 0.000 0.252 240 T C 1.345 176.112 174.700 0.113 0.000 1.039 240 T CA 1.012 63.187 62.100 0.125 0.000 1.147 240 T CB -0.454 68.472 68.868 0.097 0.000 0.865 240 T HN 0.266 nan 8.240 nan 0.000 0.423 241 D N 1.737 122.197 120.400 0.100 0.000 2.271 241 D HA -0.066 4.562 4.640 -0.020 0.000 0.207 241 D C 1.634 177.967 176.300 0.054 0.000 0.983 241 D CA 0.528 54.570 54.000 0.069 0.000 0.878 241 D CB -0.337 40.504 40.800 0.068 0.000 0.920 241 D HN 0.299 nan 8.370 nan 0.000 0.479 242 L N 0.008 121.272 121.223 0.068 0.000 2.660 242 L HA 0.250 4.578 4.340 -0.020 0.000 0.238 242 L C 1.382 178.382 176.870 0.217 0.000 1.161 242 L CA 0.117 54.979 54.840 0.036 0.000 0.937 242 L CB -0.411 41.627 42.059 -0.035 0.000 1.122 242 L HN -0.087 nan 8.230 nan 0.000 0.435 243 A N -0.567 122.378 122.820 0.207 0.000 2.390 243 A HA 0.222 4.530 4.320 -0.020 0.000 0.232 243 A C 0.685 178.353 177.584 0.140 0.000 1.233 243 A CA -0.201 51.974 52.037 0.231 0.000 0.907 243 A CB -0.040 19.050 19.000 0.150 0.000 0.967 243 A HN 0.337 nan 8.150 nan 0.000 0.512 244 K N -0.668 119.797 120.400 0.108 0.000 2.606 244 K HA 0.738 5.045 4.320 -0.020 0.000 0.196 244 K C -0.111 176.524 176.600 0.059 0.000 1.048 244 K CA 0.365 56.693 56.287 0.068 0.000 1.017 244 K CB 0.643 33.170 32.500 0.045 0.000 1.413 244 K HN 0.251 nan 8.250 nan 0.000 0.568 245 A N 1.750 124.618 122.820 0.081 0.000 1.781 245 A HA 0.173 4.481 4.320 -0.020 0.000 0.180 245 A C 0.499 178.130 177.584 0.079 0.000 1.996 245 A CA -0.202 51.869 52.037 0.057 0.000 1.576 245 A CB 0.244 19.258 19.000 0.025 0.000 1.609 245 A HN 0.347 nan 8.150 nan 0.000 0.304 246 L N -0.309 121.002 121.223 0.147 0.000 3.267 246 L HA 0.660 4.988 4.340 -0.020 0.000 0.289 246 L C 0.457 177.398 176.870 0.117 0.000 1.260 246 L CA 0.746 55.679 54.840 0.154 0.000 1.034 246 L CB 1.465 43.672 42.059 0.247 0.000 1.413 246 L HN 0.694 nan 8.230 nan 0.000 0.594 247 A N -1.247 121.617 122.820 0.074 0.000 2.029 247 A HA 0.210 4.518 4.320 -0.020 0.000 0.230 247 A C -2.324 175.265 177.584 0.008 0.000 2.841 247 A CA -0.337 51.710 52.037 0.017 0.000 2.008 247 A CB -0.814 18.163 19.000 -0.039 0.000 0.283 247 A HN 0.080 nan 8.150 nan 0.000 0.875 248 P HA -0.117 nan 4.420 nan 0.000 0.220 248 P C 1.097 178.400 177.300 0.006 0.000 1.148 248 P CA 1.557 64.668 63.100 0.020 0.000 0.803 248 P CB -0.011 31.703 31.700 0.024 0.000 0.782 249 N N -1.676 117.025 118.700 0.002 0.000 2.313 249 N HA 0.027 4.755 4.740 -0.020 0.000 0.207 249 N C -0.445 175.058 175.510 -0.011 0.000 1.141 249 N CA 0.416 53.465 53.050 -0.003 0.000 0.830 249 N CB -0.257 38.229 38.487 -0.001 0.000 1.008 249 N HN -0.011 nan 8.380 nan 0.000 0.481 250 T N 2.697 117.239 114.554 -0.020 0.000 2.848 250 T HA 0.380 4.718 4.350 -0.020 0.000 0.285 250 T C -2.588 172.088 174.700 -0.041 0.000 0.995 250 T CA -1.118 60.962 62.100 -0.033 0.000 0.970 250 T CB 2.791 71.630 68.868 -0.048 0.000 0.976 250 T HN 0.069 nan 8.240 nan 0.000 0.441 251 P HA 0.216 nan 4.420 nan 0.000 0.271 251 P C -0.591 176.679 177.300 -0.051 0.000 1.233 251 P CA -0.275 62.806 63.100 -0.031 0.000 0.789 251 P CB 0.379 32.067 31.700 -0.020 0.000 0.951 252 T N -2.277 112.253 114.554 -0.040 0.000 2.963 252 T HA 0.314 4.651 4.350 -0.020 0.000 0.328 252 T C -0.158 174.531 174.700 -0.018 0.000 1.048 252 T CA -1.018 61.051 62.100 -0.050 0.000 1.033 252 T CB 0.644 69.478 68.868 -0.055 0.000 1.010 252 T HN 0.408 nan 8.240 nan 0.000 0.469 253 K N 3.511 123.902 120.400 -0.015 0.000 2.414 253 K HA 0.274 4.581 4.320 -0.020 0.000 0.272 253 K C -0.408 176.199 176.600 0.012 0.000 0.993 253 K CA -0.444 55.843 56.287 0.001 0.000 0.964 253 K CB 0.399 32.901 32.500 0.004 0.000 0.925 253 K HN 0.679 nan 8.250 nan 0.000 0.487 254 I N 6.471 127.051 120.570 0.017 0.000 2.297 254 I HA 0.057 4.215 4.170 -0.020 0.000 0.291 254 I C 0.999 177.131 176.117 0.024 0.000 1.033 254 I CA -0.222 61.093 61.300 0.024 0.000 1.253 254 I CB 0.861 38.875 38.000 0.024 0.000 1.396 254 I HN 0.711 nan 8.210 nan 0.000 0.476 255 I N 4.710 125.297 120.570 0.028 0.000 2.852 255 I HA 0.012 4.170 4.170 -0.020 0.000 0.264 255 I C 1.881 178.011 176.117 0.022 0.000 1.179 255 I CA 0.997 62.313 61.300 0.026 0.000 1.480 255 I CB -0.124 37.894 38.000 0.030 0.000 1.111 255 I HN 0.943 nan 8.210 nan 0.000 0.441 256 G N 1.870 110.684 108.800 0.023 0.000 4.890 256 G HA2 -0.270 3.678 3.960 -0.020 0.000 0.221 256 G HA3 -0.270 3.678 3.960 -0.020 0.000 0.221 256 G C 0.277 175.183 174.900 0.009 0.000 1.472 256 G CA 0.197 45.307 45.100 0.016 0.000 0.962 256 G HN 0.250 nan 8.290 nan 0.000 0.671 257 I N 0.348 120.922 120.570 0.006 0.000 3.093 257 I HA 0.590 4.747 4.170 -0.020 0.000 0.308 257 I C -0.285 175.832 176.117 -0.000 0.000 1.303 257 I CA -1.146 60.151 61.300 -0.004 0.000 0.975 257 I CB 2.392 40.384 38.000 -0.013 0.000 1.286 257 I HN 0.428 nan 8.210 nan 0.000 0.459 258 R N 1.743 122.238 120.500 -0.008 0.000 2.912 258 R HA 0.570 4.898 4.340 -0.020 0.000 0.262 258 R C -2.784 173.511 176.300 -0.008 0.000 1.057 258 R CA -1.946 54.152 56.100 -0.003 0.000 0.981 258 R CB 0.632 30.923 30.300 -0.015 0.000 1.201 258 R HN 0.184 nan 8.270 nan 0.000 0.484 259 P HA -0.004 nan 4.420 nan 0.000 0.261 259 P C 0.297 177.583 177.300 -0.022 0.000 1.183 259 P CA 1.051 64.145 63.100 -0.010 0.000 0.761 259 P CB 0.291 31.994 31.700 0.005 0.000 0.785 260 G N 1.837 110.618 108.800 -0.030 0.000 2.249 260 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.273 260 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.273 260 G C 0.031 174.916 174.900 -0.025 0.000 1.036 260 G CA -0.042 45.042 45.100 -0.026 0.000 0.824 260 G HN 0.618 nan 8.290 nan 0.000 0.504 261 E N -0.287 119.893 120.200 -0.033 0.000 2.214 261 E HA 0.592 4.930 4.350 -0.020 0.000 0.274 261 E C 0.509 177.077 176.600 -0.052 0.000 0.977 261 E CA -0.853 55.523 56.400 -0.041 0.000 0.827 261 E CB 0.803 30.477 29.700 -0.044 0.000 1.130 261 E HN 0.303 nan 8.360 nan 0.000 0.394 262 K N 2.887 123.250 120.400 -0.062 0.000 2.168 262 K HA 0.327 4.635 4.320 -0.020 0.000 0.239 262 K C 0.867 177.381 176.600 -0.143 0.000 0.999 262 K CA -0.571 55.663 56.287 -0.087 0.000 0.900 262 K CB 1.036 33.495 32.500 -0.069 0.000 1.111 262 K HN 0.486 nan 8.250 nan 0.000 0.452 263 L N 0.585 121.659 121.223 -0.248 0.000 2.202 263 L HA 0.024 4.351 4.340 -0.020 0.000 0.205 263 L C 0.474 176.927 176.870 -0.695 0.000 1.083 263 L CA 0.839 55.380 54.840 -0.497 0.000 0.790 263 L CB 0.033 41.690 42.059 -0.670 0.000 0.942 263 L HN 0.503 nan 8.230 nan 0.000 0.452 264 H N -0.512 118.543 119.070 -0.026 0.000 2.895 264 H HA 0.430 4.975 4.556 -0.018 0.000 0.373 264 H C -0.810 174.498 175.328 -0.032 0.000 1.174 264 H CA -0.806 55.223 56.048 -0.030 0.000 1.144 264 H CB 1.711 31.454 29.762 -0.031 0.000 1.793 264 H HN -0.104 nan 8.280 nan 0.000 0.551 265 E N 1.568 121.837 120.200 0.115 0.000 2.204 265 E HA 0.371 4.708 4.350 -0.020 0.000 0.276 265 E C -0.291 176.427 176.600 0.197 0.000 0.974 265 E CA -0.925 55.545 56.400 0.117 0.000 0.815 265 E CB 2.923 32.703 29.700 0.134 0.000 1.119 265 E HN 0.191 nan 8.360 nan 0.000 0.393 266 V N 3.193 123.154 119.914 0.078 0.000 2.483 266 V HA 0.216 4.324 4.120 -0.020 0.000 0.295 266 V C 0.739 176.774 176.094 -0.098 0.000 1.035 266 V CA -0.323 61.992 62.300 0.025 0.000 0.896 266 V CB 1.515 33.318 31.823 -0.034 0.000 0.986 266 V HN 0.713 nan 8.190 nan 0.000 0.447 267 M N 4.238 123.703 119.600 -0.224 0.000 2.800 267 M HA 0.469 4.936 4.480 -0.020 0.000 0.257 267 M C 0.133 176.321 176.300 -0.186 0.000 1.309 267 M CA 1.442 56.522 55.300 -0.366 0.000 1.202 267 M CB 0.680 32.788 32.600 -0.820 0.000 1.273 267 M HN 0.488 nan 8.290 nan 0.000 0.528 268 I N 1.382 121.865 120.570 -0.144 0.000 2.466 268 I HA 0.361 4.519 4.170 -0.020 0.000 0.279 268 I C -2.395 173.611 176.117 -0.185 0.000 1.033 268 I CA -2.175 59.051 61.300 -0.123 0.000 1.123 268 I CB 1.281 39.223 38.000 -0.098 0.000 1.237 268 I HN -0.051 nan 8.210 nan 0.000 0.460 269 P HA 0.003 nan 4.420 nan 0.000 0.267 269 P C 0.665 177.885 177.300 -0.134 0.000 1.200 269 P CA -0.096 62.932 63.100 -0.119 0.000 0.772 269 P CB 0.952 32.603 31.700 -0.082 0.000 0.855 270 K N 2.305 122.636 120.400 -0.115 0.000 2.063 270 K HA -0.189 4.118 4.320 -0.020 0.000 0.208 270 K C 0.860 177.454 176.600 -0.011 0.000 1.048 270 K CA 1.542 57.775 56.287 -0.089 0.000 0.928 270 K CB -0.289 32.177 32.500 -0.057 0.000 0.713 270 K HN 0.406 nan 8.250 nan 0.000 0.442 271 D N 0.782 121.184 120.400 0.004 0.000 2.392 271 D HA -0.090 4.538 4.640 -0.020 0.000 0.228 271 D C 0.269 176.656 176.300 0.146 0.000 1.003 271 D CA 0.925 54.964 54.000 0.066 0.000 0.917 271 D CB 0.259 41.080 40.800 0.034 0.000 0.890 271 D HN 0.454 nan 8.370 nan 0.000 0.532 272 E N -0.879 119.342 120.200 0.035 0.000 2.676 272 E HA 0.010 4.348 4.350 -0.020 0.000 0.222 272 E C 1.581 178.068 176.600 -0.187 0.000 0.968 272 E CA -0.050 56.271 56.400 -0.131 0.000 1.090 272 E CB 0.676 30.295 29.700 -0.134 0.000 1.066 272 E HN 0.064 nan 8.360 nan 0.000 0.496 273 S N 0.725 116.429 115.700 0.006 0.000 2.440 273 S HA -0.236 4.222 4.470 -0.020 0.000 0.238 273 S C 1.815 176.455 174.600 0.066 0.000 1.010 273 S CA 1.537 59.787 58.200 0.083 0.000 0.972 273 S CB -0.752 62.548 63.200 0.167 0.000 0.774 273 S HN 0.565 nan 8.310 nan 0.000 0.501 274 H N 0.539 119.626 119.070 0.029 0.000 2.529 274 H HA 0.335 4.878 4.556 -0.021 0.000 0.277 274 H C 1.652 176.986 175.328 0.009 0.000 0.999 274 H CA 0.785 56.844 56.048 0.017 0.000 1.256 274 H CB -0.354 29.410 29.762 0.004 0.000 1.402 274 H HN 0.372 nan 8.280 nan 0.000 0.566 275 L N 0.232 121.171 121.223 -0.473 0.000 2.416 275 L HA 0.336 4.664 4.340 -0.020 0.000 0.216 275 L C 1.242 178.033 176.870 -0.132 0.000 1.098 275 L CA -0.036 54.620 54.840 -0.306 0.000 0.840 275 L CB 0.021 41.843 42.059 -0.395 0.000 0.981 275 L HN 0.300 nan 8.230 nan 0.000 0.462 276 A N 1.311 124.083 122.820 -0.080 0.000 2.488 276 A HA 0.473 4.780 4.320 -0.020 0.000 0.249 276 A C -0.395 177.223 177.584 0.056 0.000 1.083 276 A CA 0.104 52.157 52.037 0.028 0.000 0.768 276 A CB -0.001 19.041 19.000 0.071 0.000 1.017 276 A HN 0.204 nan 8.150 nan 0.000 0.496 277 L N 1.873 123.171 121.223 0.126 0.000 2.365 277 L HA 0.486 4.814 4.340 -0.020 0.000 0.273 277 L C 0.228 177.137 176.870 0.065 0.000 1.000 277 L CA -0.403 54.457 54.840 0.034 0.000 0.819 277 L CB 1.973 44.061 42.059 0.048 0.000 1.284 277 L HN 0.923 nan 8.230 nan 0.000 0.418 278 E N 1.968 122.054 120.200 -0.191 0.000 2.214 278 E HA 0.638 4.975 4.350 -0.020 0.000 0.274 278 E C -1.610 174.529 176.600 -0.769 0.000 0.977 278 E CA -0.409 55.868 56.400 -0.205 0.000 0.827 278 E CB 1.413 31.071 29.700 -0.069 0.000 1.130 278 E HN 0.315 nan 8.360 nan 0.000 0.394 279 F N 0.706 120.360 119.950 -0.493 0.000 2.675 279 F HA 0.247 4.761 4.527 -0.021 0.000 0.324 279 F C 1.361 176.895 175.800 -0.443 0.000 1.106 279 F CA -0.757 56.921 58.000 -0.537 0.000 0.970 279 F CB 1.205 39.542 39.000 -1.104 0.000 1.385 279 F HN 0.543 nan 8.300 nan 0.000 0.489 280 E N 0.233 120.400 120.200 -0.054 0.000 2.136 280 E HA -0.258 4.080 4.350 -0.020 0.000 0.202 280 E C 0.080 176.641 176.600 -0.065 0.000 1.019 280 E CA 2.295 58.672 56.400 -0.038 0.000 0.819 280 E CB -0.152 29.576 29.700 0.046 0.000 0.739 280 E HN 0.661 nan 8.360 nan 0.000 0.458 281 D N -2.215 118.171 120.400 -0.024 0.000 2.602 281 D HA 0.120 4.748 4.640 -0.020 0.000 0.265 281 D C -0.294 176.040 176.300 0.056 0.000 1.454 281 D CA -0.418 53.580 54.000 -0.002 0.000 0.795 281 D CB -0.365 40.485 40.800 0.084 0.000 1.140 281 D HN 0.172 nan 8.370 nan 0.000 0.486 282 F N -1.454 118.413 119.950 -0.139 0.000 2.693 282 F HA 0.755 5.270 4.527 -0.020 0.000 0.309 282 F C -1.914 173.874 175.800 -0.020 0.000 1.129 282 F CA -1.733 56.233 58.000 -0.057 0.000 0.948 282 F CB 0.846 39.983 39.000 0.230 0.000 1.315 282 F HN -0.288 nan 8.300 nan 0.000 0.447 283 F N 2.030 122.295 119.950 0.525 0.000 2.541 283 F HA 0.748 5.262 4.527 -0.022 0.000 0.331 283 F C -0.236 175.919 175.800 0.592 0.000 1.057 283 F CA -1.258 57.011 58.000 0.448 0.000 0.975 283 F CB 1.901 41.103 39.000 0.337 0.000 1.246 283 F HN 0.411 nan 8.300 nan 0.000 0.484 284 I N 2.876 123.859 120.570 0.687 0.000 2.468 284 I HA 0.314 4.471 4.170 -0.020 0.000 0.284 284 I C -1.044 175.181 176.117 0.180 0.000 1.038 284 I CA -0.319 61.224 61.300 0.405 0.000 1.083 284 I CB 1.380 39.677 38.000 0.495 0.000 1.223 284 I HN 0.362 nan 8.210 nan 0.000 0.443 285 I N 6.591 127.189 120.570 0.047 0.000 2.322 285 I HA 0.169 4.327 4.170 -0.020 0.000 0.292 285 I C 0.385 176.389 176.117 -0.189 0.000 1.060 285 I CA -0.279 60.991 61.300 -0.050 0.000 1.309 285 I CB 0.584 38.555 38.000 -0.048 0.000 1.415 285 I HN 0.508 nan 8.210 nan 0.000 0.492 286 Q N 7.326 126.982 119.800 -0.241 0.000 2.394 286 Q HA 0.221 4.549 4.340 -0.020 0.000 0.248 286 Q C -2.196 173.606 176.000 -0.331 0.000 0.992 286 Q CA -1.641 53.911 55.803 -0.418 0.000 0.888 286 Q CB 0.260 28.797 28.738 -0.334 0.000 1.257 286 Q HN 0.351 nan 8.270 nan 0.000 0.462 287 P HA -0.101 nan 4.420 nan 0.000 0.264 287 P C 0.389 177.541 177.300 -0.247 0.000 1.183 287 P CA 0.391 63.316 63.100 -0.290 0.000 0.763 287 P CB 0.594 32.001 31.700 -0.489 0.000 0.807 288 T N 0.824 115.276 114.554 -0.169 0.000 3.023 288 T HA 0.017 4.355 4.350 -0.020 0.000 0.266 288 T C 0.937 175.568 174.700 -0.115 0.000 1.093 288 T CA 0.389 62.422 62.100 -0.112 0.000 1.129 288 T CB -0.715 68.116 68.868 -0.063 0.000 0.899 288 T HN 0.408 nan 8.240 nan 0.000 0.491 289 I N -0.706 119.763 120.570 -0.169 0.000 2.783 289 I HA 0.688 4.845 4.170 -0.020 0.000 0.312 289 I C -0.537 175.396 176.117 -0.306 0.000 0.988 289 I CA -1.258 59.944 61.300 -0.163 0.000 1.182 289 I CB 1.726 39.669 38.000 -0.094 0.000 1.368 289 I HN -0.171 nan 8.210 nan 0.000 0.511 290 S N 2.268 117.845 115.700 -0.204 0.000 2.525 290 S HA 0.619 5.076 4.470 -0.020 0.000 0.290 290 S C -0.573 173.956 174.600 -0.118 0.000 1.152 290 S CA -0.427 57.645 58.200 -0.214 0.000 1.072 290 S CB 0.898 64.057 63.200 -0.068 0.000 1.027 290 S HN 0.346 nan 8.310 nan 0.000 0.500 291 F N 1.363 121.355 119.950 0.070 0.000 2.380 291 F HA 0.381 4.895 4.527 -0.020 0.000 0.321 291 F C 1.889 177.715 175.800 0.044 0.000 1.103 291 F CA -1.029 57.011 58.000 0.066 0.000 1.067 291 F CB 0.452 39.508 39.000 0.094 0.000 1.265 291 F HN 0.610 nan 8.300 nan 0.000 0.517 292 Q N -0.218 119.733 119.800 0.251 0.000 2.046 292 Q HA -0.038 4.290 4.340 -0.020 0.000 0.200 292 Q C 0.117 176.181 176.000 0.106 0.000 0.975 292 Q CA 1.375 57.253 55.803 0.124 0.000 0.836 292 Q CB -0.165 28.614 28.738 0.069 0.000 0.896 292 Q HN 0.559 nan 8.270 nan 0.000 0.428 293 T N 3.709 118.331 114.554 0.113 0.000 3.281 293 T HA 0.224 4.562 4.350 -0.020 0.000 0.359 293 T C -2.346 172.429 174.700 0.125 0.000 1.459 293 T CA -1.166 60.980 62.100 0.077 0.000 1.114 293 T CB 0.675 69.561 68.868 0.031 0.000 1.162 293 T HN 0.147 nan 8.240 nan 0.000 0.665 294 P HA 0.219 nan 4.420 nan 0.000 0.267 294 P C -0.439 176.879 177.300 0.029 0.000 1.200 294 P CA -0.286 62.894 63.100 0.133 0.000 0.772 294 P CB 1.184 32.933 31.700 0.081 0.000 0.855 295 K N 0.774 121.150 120.400 -0.041 0.000 2.295 295 K HA 0.354 4.661 4.320 -0.020 0.000 0.239 295 K C -0.329 176.013 176.600 -0.429 0.000 0.991 295 K CA -0.760 55.342 56.287 -0.309 0.000 0.845 295 K CB 1.206 33.419 32.500 -0.479 0.000 1.197 295 K HN 0.360 nan 8.250 nan 0.000 0.441 296 D N 1.530 121.634 120.400 -0.493 0.000 2.467 296 D HA 0.108 4.736 4.640 -0.020 0.000 0.220 296 D C -0.230 175.878 176.300 -0.319 0.000 1.103 296 D CA -0.199 53.624 54.000 -0.295 0.000 0.886 296 D CB 0.366 41.072 40.800 -0.156 0.000 1.025 296 D HN 0.488 nan 8.370 nan 0.000 0.514 297 Y N 1.115 121.452 120.300 0.062 0.000 2.616 297 Y HA -0.111 4.427 4.550 -0.020 0.000 0.296 297 Y C 2.577 178.660 175.900 0.305 0.000 1.154 297 Y CA 0.875 59.105 58.100 0.217 0.000 1.325 297 Y CB 0.100 38.679 38.460 0.199 0.000 1.007 297 Y HN 0.385 nan 8.280 nan 0.000 0.542 298 T N -2.283 112.443 114.554 0.287 0.000 3.085 298 T HA 0.031 4.369 4.350 -0.020 0.000 0.263 298 T C 0.444 175.323 174.700 0.299 0.000 1.127 298 T CA 0.322 62.564 62.100 0.236 0.000 1.103 298 T CB -0.057 68.875 68.868 0.106 0.000 0.921 298 T HN 0.222 nan 8.240 nan 0.000 0.510 299 L N 2.975 124.385 121.223 0.312 0.000 2.427 299 L HA 0.402 4.730 4.340 -0.020 0.000 0.264 299 L C 0.236 177.358 176.870 0.421 0.000 0.989 299 L CA -0.697 54.333 54.840 0.317 0.000 0.865 299 L CB 1.665 43.847 42.059 0.206 0.000 1.209 299 L HN 0.347 nan 8.230 nan 0.000 0.430 300 T N -0.178 114.607 114.554 0.384 0.000 2.766 300 T HA 0.141 4.479 4.350 -0.020 0.000 0.295 300 T C 1.182 175.874 174.700 -0.014 0.000 1.024 300 T CA -0.499 61.727 62.100 0.210 0.000 1.018 300 T CB 0.959 69.881 68.868 0.091 0.000 1.002 300 T HN 0.441 nan 8.240 nan 0.000 0.532 301 K N 0.201 120.452 120.400 -0.248 0.000 2.360 301 K HA 0.035 4.343 4.320 -0.020 0.000 0.201 301 K C 1.315 177.740 176.600 -0.292 0.000 1.046 301 K CA 0.489 56.616 56.287 -0.268 0.000 0.945 301 K CB -0.481 31.861 32.500 -0.262 0.000 0.750 301 K HN 0.437 nan 8.250 nan 0.000 0.464 302 L N 0.902 122.020 121.223 -0.175 0.000 2.653 302 L HA 0.067 4.394 4.340 -0.020 0.000 0.232 302 L C -0.171 176.731 176.870 0.053 0.000 1.169 302 L CA 0.347 55.145 54.840 -0.070 0.000 0.951 302 L CB -0.899 41.131 42.059 -0.048 0.000 1.181 302 L HN 0.261 nan 8.230 nan 0.000 0.460 303 H N -0.494 118.632 119.070 0.093 0.000 2.690 303 H HA -0.200 4.344 4.556 -0.021 0.000 0.309 303 H C 0.042 175.455 175.328 0.141 0.000 1.138 303 H CA 0.667 56.784 56.048 0.115 0.000 1.142 303 H CB -1.469 28.341 29.762 0.080 0.000 1.410 303 H HN 0.529 nan 8.280 nan 0.000 0.409 304 E N 0.965 121.321 120.200 0.259 0.000 2.109 304 E HA 0.324 4.661 4.350 -0.020 0.000 0.278 304 E C 0.396 177.243 176.600 0.412 0.000 0.954 304 E CA -0.751 55.830 56.400 0.301 0.000 0.779 304 E CB 1.618 31.501 29.700 0.305 0.000 1.093 304 E HN 0.063 nan 8.360 nan 0.000 0.401 305 K N 1.647 122.227 120.400 0.299 0.000 2.185 305 K HA 0.444 4.752 4.320 -0.020 0.000 0.271 305 K C -0.333 176.294 176.600 0.045 0.000 1.013 305 K CA -0.199 56.216 56.287 0.214 0.000 0.943 305 K CB 1.204 33.766 32.500 0.104 0.000 0.998 305 K HN 0.567 nan 8.250 nan 0.000 0.468 306 G N 2.600 111.276 108.800 -0.206 0.000 2.524 306 G HA2 0.446 4.394 3.960 -0.020 0.000 0.310 306 G HA3 0.446 4.394 3.960 -0.020 0.000 0.310 306 G C -1.429 173.221 174.900 -0.416 0.000 1.279 306 G CA -0.641 43.961 45.100 -0.830 0.000 0.974 306 G HN 0.472 nan 8.290 nan 0.000 0.484 307 Q N 0.799 120.364 119.800 -0.392 0.000 2.351 307 Q HA 0.387 4.714 4.340 -0.020 0.000 0.273 307 Q C 0.044 175.932 176.000 -0.187 0.000 1.077 307 Q CA -0.784 54.893 55.803 -0.210 0.000 0.843 307 Q CB 2.430 31.073 28.738 -0.159 0.000 1.367 307 Q HN 0.552 nan 8.270 nan 0.000 0.449 308 K N 0.063 120.400 120.400 -0.106 0.000 2.476 308 K HA 0.385 4.693 4.320 -0.020 0.000 0.263 308 K C 0.218 176.766 176.600 -0.086 0.000 1.086 308 K CA -0.223 56.023 56.287 -0.068 0.000 0.880 308 K CB 0.192 32.677 32.500 -0.025 0.000 1.128 308 K HN 0.311 nan 8.250 nan 0.000 0.497 309 V N -0.790 119.088 119.914 -0.059 0.000 3.119 309 V HA 0.373 4.481 4.120 -0.020 0.000 0.311 309 V C -0.817 175.257 176.094 -0.033 0.000 1.259 309 V CA -1.326 60.907 62.300 -0.112 0.000 1.067 309 V CB 1.572 33.274 31.823 -0.201 0.000 1.123 309 V HN 0.849 nan 8.190 nan 0.000 0.463 310 A N 2.163 124.965 122.820 -0.030 0.000 2.524 310 A HA 0.363 4.671 4.320 -0.020 0.000 0.250 310 A C -0.990 176.655 177.584 0.102 0.000 1.078 310 A CA -0.672 51.391 52.037 0.043 0.000 0.761 310 A CB -0.333 18.706 19.000 0.065 0.000 1.012 310 A HN 0.722 nan 8.150 nan 0.000 0.500 311 P HA -0.137 nan 4.420 nan 0.000 0.223 311 P C 0.005 177.362 177.300 0.094 0.000 1.140 311 P CA 1.313 64.462 63.100 0.081 0.000 0.783 311 P CB 0.217 31.946 31.700 0.048 0.000 0.759 312 D N -1.184 119.282 120.400 0.110 0.000 2.895 312 D HA 0.126 4.754 4.640 -0.020 0.000 0.350 312 D C -0.391 175.999 176.300 0.150 0.000 1.389 312 D CA -0.546 53.514 54.000 0.101 0.000 0.812 312 D CB -0.024 40.818 40.800 0.070 0.000 1.164 312 D HN 0.056 nan 8.370 nan 0.000 0.455 313 F N 2.293 122.249 119.950 0.010 0.000 2.389 313 F HA 0.398 4.911 4.527 -0.023 0.000 0.337 313 F C -0.056 175.749 175.800 0.009 0.000 1.112 313 F CA -0.640 57.358 58.000 -0.003 0.000 1.192 313 F CB 1.161 40.134 39.000 -0.045 0.000 1.185 313 F HN -0.195 nan 8.300 nan 0.000 0.552 314 E N 4.593 124.273 120.200 -0.865 0.000 2.317 314 E HA 0.166 4.504 4.350 -0.020 0.000 0.270 314 E C -2.338 173.802 176.600 -0.767 0.000 0.899 314 E CA -0.564 55.395 56.400 -0.736 0.000 0.814 314 E CB 0.359 29.940 29.700 -0.199 0.000 1.296 314 E HN 0.527 nan 8.360 nan 0.000 0.404 315 Y N 3.996 123.679 120.300 -1.028 0.000 2.691 315 Y HA 0.506 5.042 4.550 -0.023 0.000 0.338 315 Y C -0.686 175.241 175.900 0.045 0.000 1.148 315 Y CA -0.734 57.170 58.100 -0.327 0.000 1.430 315 Y CB 0.099 38.439 38.460 -0.199 0.000 1.303 315 Y HN 0.473 nan 8.280 nan 0.000 0.499 316 S N 1.631 117.520 115.700 0.314 0.000 2.704 316 S HA 0.456 4.913 4.470 -0.020 0.000 0.305 316 S C 1.052 175.743 174.600 0.152 0.000 1.107 316 S CA 0.009 58.385 58.200 0.293 0.000 0.993 316 S CB 1.194 64.596 63.200 0.336 0.000 1.110 316 S HN 0.624 nan 8.310 nan 0.000 0.534 317 S N 1.008 116.611 115.700 -0.162 0.000 2.439 317 S HA -0.078 4.380 4.470 -0.020 0.000 0.224 317 S C 1.819 176.210 174.600 -0.348 0.000 1.029 317 S CA 0.869 58.559 58.200 -0.849 0.000 0.946 317 S CB -0.882 61.716 63.200 -1.002 0.000 0.797 317 S HN 0.937 nan 8.310 nan 0.000 0.504 318 H N 3.171 122.067 119.070 -0.289 0.000 2.554 318 H HA -0.018 4.527 4.556 -0.018 0.000 0.290 318 H C -0.414 174.908 175.328 -0.009 0.000 1.058 318 H CA 1.297 57.132 56.048 -0.354 0.000 1.224 318 H CB -0.946 28.325 29.762 -0.819 0.000 1.359 318 H HN 0.738 nan 8.280 nan 0.000 0.589 319 N N 0.785 119.306 118.700 -0.299 0.000 3.151 319 N HA 0.045 4.773 4.740 -0.020 0.000 0.219 319 N C -1.655 173.893 175.510 0.064 0.000 1.434 319 N CA -0.614 52.386 53.050 -0.083 0.000 0.767 319 N CB -0.119 38.139 38.487 -0.383 0.000 1.564 319 N HN 0.352 nan 8.380 nan 0.000 0.612 320 N N 0.455 119.252 118.700 0.162 0.000 2.453 320 N HA 0.370 5.098 4.740 -0.020 0.000 0.290 320 N C -0.078 175.617 175.510 0.307 0.000 1.250 320 N CA -0.716 52.452 53.050 0.197 0.000 0.815 320 N CB 1.115 39.674 38.487 0.119 0.000 1.381 320 N HN 0.351 nan 8.380 nan 0.000 0.510 321 N N -0.277 118.579 118.700 0.260 0.000 2.025 321 N HA -0.184 4.544 4.740 -0.020 0.000 0.194 321 N C -0.301 175.399 175.510 0.316 0.000 1.044 321 N CA 1.333 54.535 53.050 0.253 0.000 0.851 321 N CB -0.089 38.499 38.487 0.170 0.000 1.036 321 N HN 0.546 nan 8.380 nan 0.000 0.422 322 Q N -0.562 119.365 119.800 0.211 0.000 2.299 322 Q HA 0.272 4.600 4.340 -0.020 0.000 0.246 322 Q C -1.156 174.903 176.000 0.098 0.000 0.935 322 Q CA 0.251 56.175 55.803 0.202 0.000 0.887 322 Q CB 0.909 29.728 28.738 0.136 0.000 1.223 322 Q HN 0.246 nan 8.270 nan 0.000 0.439 323 W N 0.882 122.230 121.300 0.079 0.000 3.098 323 W HA 0.724 5.388 4.660 0.006 0.000 0.367 323 W C -1.349 175.203 176.519 0.056 0.000 1.163 323 W CA -0.580 56.808 57.345 0.072 0.000 1.113 323 W CB 1.163 30.650 29.460 0.045 0.000 1.501 323 W HN 0.347 nan 8.180 nan 0.000 0.598 324 L N 1.020 122.428 121.223 0.308 0.000 2.472 324 L HA 0.409 4.736 4.340 -0.020 0.000 0.260 324 L C -0.450 176.477 176.870 0.094 0.000 0.963 324 L CA -1.034 53.888 54.840 0.136 0.000 0.829 324 L CB 2.198 44.274 42.059 0.028 0.000 1.348 324 L HN 0.317 nan 8.230 nan 0.000 0.408 325 E N 3.149 123.378 120.200 0.048 0.000 2.283 325 E HA 0.232 4.570 4.350 -0.020 0.000 0.267 325 E C -1.742 174.849 176.600 -0.014 0.000 1.045 325 E CA -1.748 54.667 56.400 0.025 0.000 0.884 325 E CB 1.319 31.033 29.700 0.022 0.000 1.106 325 E HN 0.346 nan 8.360 nan 0.000 0.408 326 P HA -0.151 nan 4.420 nan 0.000 0.234 326 P C -0.091 177.193 177.300 -0.027 0.000 1.162 326 P CA 1.080 64.162 63.100 -0.029 0.000 0.759 326 P CB 0.396 32.094 31.700 -0.002 0.000 0.813 327 D N 0.189 120.578 120.400 -0.018 0.000 2.290 327 D HA -0.076 4.552 4.640 -0.020 0.000 0.224 327 D C 1.535 177.822 176.300 -0.023 0.000 0.967 327 D CA 0.659 54.651 54.000 -0.014 0.000 0.893 327 D CB -0.461 40.337 40.800 -0.003 0.000 1.037 327 D HN 0.108 nan 8.370 nan 0.000 0.477 328 D N 1.199 121.586 120.400 -0.021 0.000 2.172 328 D HA -0.157 4.471 4.640 -0.020 0.000 0.196 328 D C 2.241 178.510 176.300 -0.052 0.000 0.999 328 D CA 0.535 54.521 54.000 -0.024 0.000 0.856 328 D CB -0.128 40.665 40.800 -0.012 0.000 0.934 328 D HN 0.114 nan 8.370 nan 0.000 0.453 329 L N 0.684 121.855 121.223 -0.088 0.000 2.046 329 L HA -0.068 4.260 4.340 -0.020 0.000 0.208 329 L C 2.176 178.992 176.870 -0.090 0.000 1.077 329 L CA 1.262 56.019 54.840 -0.138 0.000 0.747 329 L CB -0.382 41.555 42.059 -0.203 0.000 0.896 329 L HN 0.017 nan 8.230 nan 0.000 0.432 330 L N -1.229 119.960 121.223 -0.056 0.000 2.209 330 L HA -0.094 4.233 4.340 -0.020 0.000 0.207 330 L C 2.272 179.128 176.870 -0.023 0.000 1.094 330 L CA 0.846 55.666 54.840 -0.032 0.000 0.790 330 L CB -0.219 41.830 42.059 -0.017 0.000 0.932 330 L HN 0.206 nan 8.230 nan 0.000 0.447 331 K N -0.220 120.167 120.400 -0.022 0.000 2.442 331 K HA -0.021 4.286 4.320 -0.020 0.000 0.198 331 K C 0.903 177.495 176.600 -0.013 0.000 1.042 331 K CA 0.754 57.034 56.287 -0.013 0.000 0.958 331 K CB 0.210 32.704 32.500 -0.009 0.000 0.766 331 K HN 0.360 nan 8.250 nan 0.000 0.474 332 L N 0.925 122.135 121.223 -0.022 0.000 3.439 332 L HA 0.246 4.574 4.340 -0.020 0.000 0.313 332 L C 0.011 176.868 176.870 -0.023 0.000 1.292 332 L CA -0.360 54.469 54.840 -0.018 0.000 1.020 332 L CB 0.510 42.559 42.059 -0.016 0.000 1.424 332 L HN 0.093 nan 8.230 nan 0.000 0.612 333 L N 0.000 121.207 121.223 -0.026 0.000 2.949 333 L HA 0.000 4.328 4.340 -0.020 0.000 0.249 333 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 333 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 333 L HN 0.000 nan 8.230 nan 0.000 0.502