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 1t1r_1_A DATA FIRST_RESID 0 DATA SEQUENCE GKQLTILGST GSIGCSTLDV VRHNPEHFRV VALVAGKNVT RMVEQCLEFS DATA SEQUENCE PRYAVMDDEA SAKLLKTMLQ QQGSRTEVLS GQQAACDMAA LEDVDQVMAA DATA SEQUENCE IVGAAGLLPT LAAIRAGKTI LLANKESLVT CGRLFMDAVK QSKAQLLPVD DATA SEQUENCE SEHNAIFQSL PQPIQHNLGY ADLEQNGVVS ILLTGSGGPF RETPLRDLAT DATA SEQUENCE MTPDQACRHP NWSMGRKISV DSATMMNKGL EYIEARWLFN ASASQMEVLI DATA SEQUENCE HPQSVIHSMV RYQDGSVLAQ LGEPDMRTPI AHTMAWPNRV NSGVKPLDFC DATA SEQUENCE KLSALTFAAP DYDRYPCLKL AMEAFEQGQA ATTALNAANE ITVAAFLAQQ DATA SEQUENCE IRFTDIAALN LSVLEKMDMR EPQCVDDVLS VDANAREVAR KEVMRLAS 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.885 174.900 -0.025 0.000 0.946 0 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 1 K N 1.984 122.372 120.400 -0.021 0.000 2.244 1 K HA 0.542 4.862 4.320 0.001 0.000 0.260 1 K C -0.713 175.973 176.600 0.143 0.000 0.951 1 K CA -0.472 55.870 56.287 0.091 0.000 0.826 1 K CB 1.911 34.532 32.500 0.202 0.000 1.108 1 K HN 0.388 nan 8.250 nan 0.000 0.433 2 Q N 3.310 123.175 119.800 0.108 0.000 2.256 2 Q HA 0.466 4.807 4.340 0.001 0.000 0.254 2 Q C 0.150 176.208 176.000 0.098 0.000 0.916 2 Q CA -0.565 55.297 55.803 0.099 0.000 0.932 2 Q CB 1.496 30.276 28.738 0.071 0.000 1.207 2 Q HN 0.578 nan 8.270 nan 0.000 0.426 3 L N -1.300 119.977 121.223 0.090 0.000 2.376 3 L HA 0.769 5.109 4.340 0.001 0.000 0.258 3 L C -0.763 176.125 176.870 0.030 0.000 1.013 3 L CA -0.803 54.070 54.840 0.054 0.000 0.822 3 L CB 2.506 44.590 42.059 0.041 0.000 1.388 3 L HN 0.225 nan 8.230 nan 0.000 0.413 4 T N 2.546 117.106 114.554 0.009 0.000 2.823 4 T HA 0.647 4.998 4.350 0.001 0.000 0.279 4 T C -0.321 174.364 174.700 -0.026 0.000 0.998 4 T CA -0.221 61.879 62.100 0.001 0.000 0.994 4 T CB 1.432 70.299 68.868 -0.001 0.000 0.960 4 T HN 0.459 nan 8.240 nan 0.000 0.448 5 I N 3.881 124.432 120.570 -0.033 0.000 2.390 5 I HA 0.259 4.429 4.170 0.001 0.000 0.283 5 I C -0.992 175.103 176.117 -0.036 0.000 1.016 5 I CA -0.878 60.391 61.300 -0.052 0.000 1.151 5 I CB 1.300 39.250 38.000 -0.083 0.000 1.293 5 I HN 0.240 nan 8.210 nan 0.000 0.458 6 L N 6.025 127.228 121.223 -0.033 0.000 2.325 6 L HA 0.427 4.767 4.340 0.001 0.000 0.284 6 L C 0.934 177.791 176.870 -0.022 0.000 1.089 6 L CA -0.020 54.806 54.840 -0.023 0.000 0.836 6 L CB 0.192 42.239 42.059 -0.020 0.000 1.184 6 L HN 0.845 nan 8.230 nan 0.000 0.444 7 G N 2.091 110.881 108.800 -0.017 0.000 2.452 7 G HA2 -0.252 3.709 3.960 0.001 0.000 0.275 7 G HA3 -0.252 3.709 3.960 0.001 0.000 0.275 7 G C 0.855 175.741 174.900 -0.023 0.000 1.131 7 G CA 0.386 45.477 45.100 -0.014 0.000 1.031 7 G HN 0.780 nan 8.290 nan 0.000 0.511 8 S N -1.096 114.589 115.700 -0.024 0.000 2.428 8 S HA -0.074 4.397 4.470 0.001 0.000 0.230 8 S C 2.340 176.926 174.600 -0.023 0.000 1.014 8 S CA 1.972 60.150 58.200 -0.037 0.000 0.957 8 S CB -0.305 62.871 63.200 -0.039 0.000 0.784 8 S HN 1.551 nan 8.310 nan 0.000 0.499 9 T N -1.273 113.277 114.554 -0.007 0.000 3.113 9 T HA 0.355 4.705 4.350 0.001 0.000 0.256 9 T C 1.129 175.830 174.700 0.001 0.000 1.131 9 T CA 0.260 62.362 62.100 0.003 0.000 1.074 9 T CB -0.511 68.363 68.868 0.010 0.000 0.944 9 T HN 0.454 nan 8.240 nan 0.000 0.516 10 G N 0.682 109.479 108.800 -0.006 0.000 2.516 10 G HA2 0.343 4.303 3.960 0.001 0.000 0.276 10 G HA3 0.343 4.303 3.960 0.001 0.000 0.276 10 G C 1.061 175.956 174.900 -0.008 0.000 1.390 10 G CA 0.022 45.119 45.100 -0.005 0.000 1.050 10 G HN 0.204 nan 8.290 nan 0.000 0.519 11 S N -1.253 114.443 115.700 -0.008 0.000 2.345 11 S HA -0.140 4.331 4.470 0.001 0.000 0.220 11 S C 2.507 177.092 174.600 -0.025 0.000 1.031 11 S CA 1.455 59.648 58.200 -0.012 0.000 0.996 11 S CB -0.425 62.770 63.200 -0.008 0.000 0.882 11 S HN 0.342 nan 8.310 nan 0.000 0.445 12 I N 2.262 122.814 120.570 -0.030 0.000 2.208 12 I HA -0.042 4.128 4.170 0.001 0.000 0.245 12 I C 2.684 178.768 176.117 -0.055 0.000 1.097 12 I CA 1.448 62.721 61.300 -0.045 0.000 1.363 12 I CB -1.254 36.721 38.000 -0.042 0.000 1.051 12 I HN 0.447 nan 8.210 nan 0.000 0.413 13 G N -0.575 108.195 108.800 -0.050 0.000 2.446 13 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 13 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 13 G C 1.754 176.609 174.900 -0.075 0.000 1.168 13 G CA 1.211 46.271 45.100 -0.066 0.000 0.771 13 G HN 0.463 nan 8.290 nan 0.000 0.551 14 C N 0.600 119.873 119.300 -0.044 0.000 2.446 14 C HA 0.023 4.484 4.460 0.001 0.000 0.277 14 C C 3.392 178.365 174.990 -0.028 0.000 1.275 14 C CA 1.187 60.190 59.018 -0.026 0.000 1.727 14 C CB -0.846 26.895 27.740 0.002 0.000 2.010 14 C HN 0.417 nan 8.230 nan 0.000 0.486 15 S N 0.633 116.313 115.700 -0.034 0.000 2.382 15 S HA -0.167 4.304 4.470 0.001 0.000 0.228 15 S C 1.854 176.423 174.600 -0.052 0.000 1.027 15 S CA 1.972 60.153 58.200 -0.030 0.000 0.991 15 S CB -0.524 62.650 63.200 -0.044 0.000 0.823 15 S HN 0.729 nan 8.310 nan 0.000 0.469 16 T N 2.756 117.254 114.554 -0.093 0.000 2.777 16 T HA 0.037 4.387 4.350 0.001 0.000 0.266 16 T C 1.647 176.238 174.700 -0.181 0.000 1.040 16 T CA 0.768 62.780 62.100 -0.147 0.000 1.141 16 T CB -0.238 68.531 68.868 -0.165 0.000 0.868 16 T HN 0.166 nan 8.240 nan 0.000 0.444 17 L N 1.712 122.810 121.223 -0.208 0.000 2.201 17 L HA -0.044 4.297 4.340 0.001 0.000 0.212 17 L C 2.398 179.255 176.870 -0.021 0.000 1.105 17 L CA 1.538 56.176 54.840 -0.336 0.000 0.775 17 L CB -1.219 40.547 42.059 -0.489 0.000 0.913 17 L HN 0.379 nan 8.230 nan 0.000 0.440 18 D N -0.209 120.221 120.400 0.050 0.000 2.144 18 D HA -0.136 4.505 4.640 0.001 0.000 0.200 18 D C 2.110 178.548 176.300 0.230 0.000 0.978 18 D CA 0.921 55.011 54.000 0.150 0.000 0.833 18 D CB 0.664 41.546 40.800 0.138 0.000 0.961 18 D HN 0.143 nan 8.370 nan 0.000 0.470 19 V N 0.577 120.563 119.914 0.120 0.000 2.427 19 V HA -0.185 3.936 4.120 0.001 0.000 0.248 19 V C 2.716 178.903 176.094 0.155 0.000 1.051 19 V CA 0.822 63.191 62.300 0.114 0.000 1.048 19 V CB -0.067 31.719 31.823 -0.061 0.000 0.666 19 V HN 0.104 nan 8.190 nan 0.000 0.456 20 V N -0.082 119.875 119.914 0.070 0.000 2.358 20 V HA -0.240 3.880 4.120 0.001 0.000 0.246 20 V C 2.529 178.820 176.094 0.328 0.000 1.047 20 V CA 2.240 64.656 62.300 0.193 0.000 1.035 20 V CB -0.772 31.075 31.823 0.038 0.000 0.658 20 V HN 0.467 nan 8.190 nan 0.000 0.452 21 R N -1.017 119.681 120.500 0.330 0.000 2.159 21 R HA -0.176 4.164 4.340 0.001 0.000 0.237 21 R C 2.238 178.598 176.300 0.100 0.000 1.131 21 R CA 1.356 57.596 56.100 0.233 0.000 0.982 21 R CB -0.209 30.188 30.300 0.161 0.000 0.868 21 R HN 0.593 nan 8.270 nan 0.000 0.453 22 H N -0.770 118.397 119.070 0.161 0.000 2.535 22 H HA 0.084 4.641 4.556 0.001 0.000 0.273 22 H C -0.064 175.366 175.328 0.170 0.000 0.983 22 H CA 0.783 56.913 56.048 0.137 0.000 1.238 22 H CB 0.364 30.198 29.762 0.120 0.000 1.412 22 H HN 0.232 nan 8.280 nan 0.000 0.562 23 N N -0.239 118.668 118.700 0.346 0.000 2.687 23 N HA 0.116 4.856 4.740 0.001 0.000 0.275 23 N C -2.202 173.444 175.510 0.227 0.000 1.789 23 N CA -0.914 52.329 53.050 0.322 0.000 0.806 23 N CB 1.555 40.383 38.487 0.569 0.000 1.256 23 N HN -0.015 nan 8.380 nan 0.000 0.500 24 P HA -0.237 nan 4.420 nan 0.000 0.216 24 P C 0.793 178.092 177.300 -0.002 0.000 1.157 24 P CA 1.552 64.704 63.100 0.087 0.000 0.880 24 P CB 0.246 31.967 31.700 0.035 0.000 0.791 25 E N -2.277 117.837 120.200 -0.144 0.000 2.418 25 E HA -0.167 4.183 4.350 0.001 0.000 0.197 25 E C 1.480 177.873 176.600 -0.344 0.000 1.026 25 E CA 1.207 57.455 56.400 -0.254 0.000 0.862 25 E CB -1.201 28.296 29.700 -0.339 0.000 0.799 25 E HN 0.479 nan 8.360 nan 0.000 0.518 26 H N -1.046 117.893 119.070 -0.219 0.000 2.604 26 H HA 0.300 4.856 4.556 0.001 0.000 0.273 26 H C -0.231 174.576 175.328 -0.868 0.000 0.971 26 H CA 0.207 55.888 56.048 -0.613 0.000 1.249 26 H CB 0.323 29.526 29.762 -0.931 0.000 1.449 26 H HN 0.131 nan 8.280 nan 0.000 0.512 27 F N 0.396 120.436 119.950 0.150 0.000 2.556 27 F HA 0.464 4.991 4.527 0.001 0.000 0.314 27 F C 0.292 176.143 175.800 0.085 0.000 1.106 27 F CA -1.004 57.057 58.000 0.101 0.000 0.911 27 F CB 2.303 41.353 39.000 0.085 0.000 1.190 27 F HN -0.292 nan 8.300 nan 0.000 0.448 28 R N 2.216 122.854 120.500 0.230 0.000 2.439 28 R HA 0.680 5.020 4.340 0.001 0.000 0.310 28 R C -1.827 174.558 176.300 0.142 0.000 0.955 28 R CA -0.623 55.575 56.100 0.164 0.000 0.853 28 R CB 1.745 32.108 30.300 0.105 0.000 1.171 28 R HN 0.607 nan 8.270 nan 0.000 0.449 29 V N 5.996 125.988 119.914 0.131 0.000 2.415 29 V HA 0.036 4.156 4.120 0.001 0.000 0.267 29 V C 1.117 177.263 176.094 0.086 0.000 1.042 29 V CA -0.044 62.302 62.300 0.077 0.000 1.000 29 V CB 1.185 33.031 31.823 0.037 0.000 1.015 29 V HN 0.729 nan 8.190 nan 0.000 0.478 30 V N 4.120 124.082 119.914 0.080 0.000 2.599 30 V HA 0.321 4.441 4.120 0.001 0.000 0.245 30 V C 0.916 177.089 176.094 0.131 0.000 1.046 30 V CA 1.444 63.803 62.300 0.099 0.000 1.065 30 V CB 0.322 32.210 31.823 0.109 0.000 0.703 30 V HN 0.916 nan 8.190 nan 0.000 0.464 31 A N -0.133 122.751 122.820 0.106 0.000 2.517 31 A HA 0.760 5.080 4.320 0.001 0.000 0.297 31 A C -1.408 176.209 177.584 0.056 0.000 1.050 31 A CA -0.396 51.712 52.037 0.118 0.000 0.694 31 A CB 1.375 20.456 19.000 0.135 0.000 1.277 31 A HN 0.183 nan 8.150 nan 0.000 0.400 32 L N 2.148 123.405 121.223 0.058 0.000 2.333 32 L HA 0.704 5.044 4.340 0.001 0.000 0.280 32 L C -0.885 176.001 176.870 0.027 0.000 1.004 32 L CA -0.991 53.864 54.840 0.024 0.000 0.820 32 L CB 1.934 44.010 42.059 0.028 0.000 1.247 32 L HN 0.452 nan 8.230 nan 0.000 0.416 33 V N 2.120 122.038 119.914 0.008 0.000 2.604 33 V HA 0.923 5.044 4.120 0.001 0.000 0.305 33 V C -0.037 176.058 176.094 0.002 0.000 1.043 33 V CA -0.318 61.985 62.300 0.006 0.000 0.888 33 V CB 1.588 33.409 31.823 -0.004 0.000 0.995 33 V HN 0.948 nan 8.190 nan 0.000 0.429 34 A N 2.940 125.764 122.820 0.007 0.000 2.535 34 A HA 0.952 5.272 4.320 0.001 0.000 0.296 34 A C 0.629 178.217 177.584 0.007 0.000 1.248 34 A CA 0.125 52.165 52.037 0.006 0.000 0.686 34 A CB 0.994 19.999 19.000 0.010 0.000 1.315 34 A HN 0.921 nan 8.150 nan 0.000 0.460 35 G N -0.614 108.191 108.800 0.007 0.000 2.618 35 G HA2 0.311 4.271 3.960 0.001 0.000 0.222 35 G HA3 0.311 4.271 3.960 0.001 0.000 0.222 35 G C 0.636 175.542 174.900 0.009 0.000 1.520 35 G CA 0.735 45.840 45.100 0.008 0.000 0.930 35 G HN 0.595 nan 8.290 nan 0.000 0.547 36 K N 0.009 120.415 120.400 0.010 0.000 2.477 36 K HA 0.145 4.465 4.320 0.001 0.000 0.208 36 K C 0.410 177.017 176.600 0.012 0.000 1.117 36 K CA -0.348 55.946 56.287 0.011 0.000 1.039 36 K CB 0.648 33.154 32.500 0.009 0.000 0.937 36 K HN 0.126 nan 8.250 nan 0.000 0.570 37 N N 2.664 121.371 118.700 0.013 0.000 3.027 37 N HA -0.045 4.695 4.740 0.001 0.000 0.309 37 N C 1.078 176.598 175.510 0.017 0.000 1.222 37 N CA 0.023 53.082 53.050 0.014 0.000 1.187 37 N CB 0.252 38.747 38.487 0.014 0.000 1.458 37 N HN 0.049 nan 8.380 nan 0.000 0.535 38 V N -0.049 119.875 119.914 0.016 0.000 2.469 38 V HA -0.215 3.906 4.120 0.001 0.000 0.251 38 V C 1.917 178.023 176.094 0.020 0.000 1.064 38 V CA 1.975 64.287 62.300 0.019 0.000 1.066 38 V CB -1.357 30.476 31.823 0.016 0.000 0.667 38 V HN 0.359 nan 8.190 nan 0.000 0.461 39 T N 0.853 115.418 114.554 0.018 0.000 2.635 39 T HA -0.210 4.140 4.350 0.001 0.000 0.267 39 T C 2.062 176.776 174.700 0.024 0.000 1.040 39 T CA 2.438 64.549 62.100 0.019 0.000 1.156 39 T CB -0.378 68.500 68.868 0.016 0.000 0.863 39 T HN 0.566 nan 8.240 nan 0.000 0.430 40 R N 0.167 120.682 120.500 0.026 0.000 2.090 40 R HA 0.113 4.454 4.340 0.001 0.000 0.228 40 R C 2.448 178.774 176.300 0.043 0.000 1.110 40 R CA 1.088 57.209 56.100 0.034 0.000 0.973 40 R CB -0.459 29.860 30.300 0.031 0.000 0.869 40 R HN 0.268 nan 8.270 nan 0.000 0.440 41 M N 1.015 120.637 119.600 0.037 0.000 2.202 41 M HA -0.125 4.356 4.480 0.001 0.000 0.262 41 M C 1.867 178.197 176.300 0.050 0.000 1.063 41 M CA 1.410 56.736 55.300 0.043 0.000 1.097 41 M CB -0.115 32.506 32.600 0.035 0.000 1.382 41 M HN -0.097 nan 8.290 nan 0.000 0.413 42 V N 0.144 120.082 119.914 0.040 0.000 2.244 42 V HA -0.229 3.892 4.120 0.001 0.000 0.244 42 V C 2.410 178.528 176.094 0.041 0.000 1.042 42 V CA 1.906 64.227 62.300 0.035 0.000 1.006 42 V CB -0.816 31.022 31.823 0.024 0.000 0.641 42 V HN 0.392 nan 8.190 nan 0.000 0.446 43 E N 0.137 120.362 120.200 0.042 0.000 2.085 43 E HA -0.255 4.095 4.350 0.001 0.000 0.194 43 E C 2.259 178.907 176.600 0.080 0.000 0.994 43 E CA 1.462 57.887 56.400 0.042 0.000 0.801 43 E CB -0.375 29.350 29.700 0.041 0.000 0.743 43 E HN 0.701 nan 8.360 nan 0.000 0.453 44 Q N -0.130 119.747 119.800 0.129 0.000 2.050 44 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 44 Q C 2.530 178.684 176.000 0.257 0.000 0.980 44 Q CA 1.519 57.475 55.803 0.255 0.000 0.840 44 Q CB -0.308 28.536 28.738 0.176 0.000 0.898 44 Q HN 0.301 nan 8.270 nan 0.000 0.424 45 C N 0.657 120.041 119.300 0.140 0.000 2.425 45 C HA -0.096 4.364 4.460 0.001 0.000 0.277 45 C C 2.630 177.662 174.990 0.070 0.000 1.280 45 C CA 0.481 59.563 59.018 0.108 0.000 1.744 45 C CB -0.988 26.792 27.740 0.067 0.000 1.989 45 C HN 0.451 nan 8.230 nan 0.000 0.491 46 L N 0.468 121.713 121.223 0.036 0.000 2.027 46 L HA -0.159 4.182 4.340 0.001 0.000 0.206 46 L C 2.693 179.523 176.870 -0.066 0.000 1.074 46 L CA 1.875 56.708 54.840 -0.011 0.000 0.745 46 L CB -0.803 41.246 42.059 -0.017 0.000 0.898 46 L HN 0.442 nan 8.230 nan 0.000 0.433 47 E N 0.125 120.253 120.200 -0.120 0.000 2.106 47 E HA -0.181 4.170 4.350 0.001 0.000 0.192 47 E C 1.640 177.897 176.600 -0.573 0.000 0.984 47 E CA 1.267 57.435 56.400 -0.386 0.000 0.806 47 E CB 0.093 29.456 29.700 -0.562 0.000 0.750 47 E HN 0.460 nan 8.360 nan 0.000 0.458 48 F N 0.090 120.045 119.950 0.008 0.000 2.678 48 F HA 0.280 4.808 4.527 0.001 0.000 0.305 48 F C 0.477 176.284 175.800 0.011 0.000 1.090 48 F CA -0.108 57.901 58.000 0.014 0.000 1.272 48 F CB 0.691 39.704 39.000 0.022 0.000 1.060 48 F HN -0.246 nan 8.300 nan 0.000 0.576 49 S N 1.440 117.206 115.700 0.111 0.000 3.447 49 S HA -0.146 4.325 4.470 0.001 0.000 0.371 49 S C -2.170 172.474 174.600 0.073 0.000 0.951 49 S CA -0.118 58.120 58.200 0.064 0.000 1.269 49 S CB -1.841 61.375 63.200 0.026 0.000 0.919 49 S HN 0.231 nan 8.310 nan 0.000 0.516 50 P HA 0.146 nan 4.420 nan 0.000 0.273 50 P C 0.823 178.126 177.300 0.005 0.000 1.250 50 P CA -0.467 62.676 63.100 0.072 0.000 0.793 50 P CB 0.734 32.488 31.700 0.090 0.000 1.011 51 R N 0.024 120.503 120.500 -0.034 0.000 2.112 51 R HA 0.048 4.388 4.340 0.001 0.000 0.216 51 R C 0.124 176.209 176.300 -0.359 0.000 1.080 51 R CA 0.983 56.942 56.100 -0.234 0.000 0.996 51 R CB -0.046 30.062 30.300 -0.320 0.000 0.902 51 R HN 0.474 nan 8.270 nan 0.000 0.449 52 Y N -1.201 119.112 120.300 0.021 0.000 2.602 52 Y HA 0.726 5.277 4.550 0.001 0.000 0.342 52 Y C -0.675 175.235 175.900 0.017 0.000 1.029 52 Y CA -1.085 57.025 58.100 0.016 0.000 1.080 52 Y CB 2.424 40.891 38.460 0.011 0.000 1.284 52 Y HN 0.047 nan 8.280 nan 0.000 0.485 53 A N 1.171 124.112 122.820 0.202 0.000 2.488 53 A HA 0.691 5.012 4.320 0.001 0.000 0.295 53 A C -1.793 175.842 177.584 0.086 0.000 1.045 53 A CA -0.607 51.497 52.037 0.110 0.000 0.703 53 A CB 1.138 20.186 19.000 0.080 0.000 1.271 53 A HN 1.040 nan 8.150 nan 0.000 0.400 54 V N 1.446 121.391 119.914 0.052 0.000 2.789 54 V HA 0.921 5.041 4.120 0.001 0.000 0.311 54 V C -0.868 175.239 176.094 0.021 0.000 1.073 54 V CA -0.936 61.383 62.300 0.031 0.000 0.921 54 V CB 1.978 33.807 31.823 0.009 0.000 1.009 54 V HN 0.875 nan 8.190 nan 0.000 0.426 55 M N 2.711 122.322 119.600 0.018 0.000 2.716 55 M HA 0.464 4.945 4.480 0.001 0.000 0.307 55 M C 0.763 177.068 176.300 0.009 0.000 1.223 55 M CA -0.469 54.840 55.300 0.014 0.000 0.871 55 M CB 1.314 33.924 32.600 0.017 0.000 1.739 55 M HN 1.000 nan 8.290 nan 0.000 0.475 56 D N 1.579 121.984 120.400 0.008 0.000 2.137 56 D HA -0.184 4.457 4.640 0.001 0.000 0.189 56 D C -0.315 175.988 176.300 0.005 0.000 0.998 56 D CA 2.129 56.132 54.000 0.005 0.000 0.839 56 D CB 0.320 41.124 40.800 0.006 0.000 0.962 56 D HN 0.734 nan 8.370 nan 0.000 0.446 57 D N -1.810 118.594 120.400 0.006 0.000 2.374 57 D HA 0.205 4.846 4.640 0.001 0.000 0.239 57 D C 0.626 176.931 176.300 0.008 0.000 0.991 57 D CA -0.715 53.288 54.000 0.006 0.000 0.960 57 D CB 0.804 41.608 40.800 0.006 0.000 1.284 57 D HN 0.126 nan 8.370 nan 0.000 0.512 58 E N 0.186 120.390 120.200 0.007 0.000 2.130 58 E HA -0.284 4.066 4.350 0.001 0.000 0.196 58 E C 1.787 178.392 176.600 0.009 0.000 0.998 58 E CA 1.409 57.814 56.400 0.009 0.000 0.806 58 E CB -0.135 29.569 29.700 0.007 0.000 0.738 58 E HN 0.551 nan 8.360 nan 0.000 0.459 59 A N 0.468 123.293 122.820 0.008 0.000 1.835 59 A HA -0.218 4.103 4.320 0.001 0.000 0.215 59 A C 2.363 179.953 177.584 0.010 0.000 1.199 59 A CA 1.947 53.989 52.037 0.008 0.000 0.615 59 A CB -1.149 17.856 19.000 0.007 0.000 0.838 59 A HN 0.347 nan 8.150 nan 0.000 0.444 60 S N -0.539 115.167 115.700 0.010 0.000 2.387 60 S HA -0.126 4.344 4.470 0.001 0.000 0.230 60 S C 2.081 176.689 174.600 0.014 0.000 1.035 60 S CA 1.837 60.044 58.200 0.012 0.000 1.014 60 S CB -0.484 62.722 63.200 0.011 0.000 0.836 60 S HN 0.846 nan 8.310 nan 0.000 0.466 61 A N 1.023 123.852 122.820 0.015 0.000 1.897 61 A HA 0.026 4.346 4.320 0.001 0.000 0.215 61 A C 2.021 179.616 177.584 0.018 0.000 1.181 61 A CA 1.904 53.952 52.037 0.019 0.000 0.620 61 A CB -0.704 18.308 19.000 0.019 0.000 0.821 61 A HN 0.530 nan 8.150 nan 0.000 0.443 62 K N -0.169 120.240 120.400 0.015 0.000 2.063 62 K HA -0.152 4.168 4.320 0.001 0.000 0.208 62 K C 1.720 178.328 176.600 0.013 0.000 1.048 62 K CA 1.734 58.030 56.287 0.014 0.000 0.928 62 K CB -0.583 31.923 32.500 0.011 0.000 0.713 62 K HN 0.333 nan 8.250 nan 0.000 0.442 63 L N 0.348 121.578 121.223 0.013 0.000 2.093 63 L HA -0.000 4.340 4.340 0.001 0.000 0.208 63 L C 2.012 178.890 176.870 0.014 0.000 1.085 63 L CA 1.458 56.305 54.840 0.012 0.000 0.755 63 L CB -0.745 41.321 42.059 0.011 0.000 0.904 63 L HN 0.351 nan 8.230 nan 0.000 0.435 64 L N -0.127 121.106 121.223 0.017 0.000 2.056 64 L HA -0.193 4.147 4.340 0.001 0.000 0.207 64 L C 2.581 179.463 176.870 0.019 0.000 1.078 64 L CA 2.072 56.924 54.840 0.019 0.000 0.749 64 L CB -0.804 41.269 42.059 0.024 0.000 0.901 64 L HN 0.384 nan 8.230 nan 0.000 0.433 65 K N -1.325 119.087 120.400 0.020 0.000 2.063 65 K HA -0.195 4.126 4.320 0.001 0.000 0.208 65 K C 1.899 178.507 176.600 0.014 0.000 1.048 65 K CA 2.062 58.360 56.287 0.019 0.000 0.928 65 K CB -0.265 32.246 32.500 0.019 0.000 0.713 65 K HN 0.402 nan 8.250 nan 0.000 0.442 66 T N 1.300 115.861 114.554 0.012 0.000 2.674 66 T HA -0.148 4.203 4.350 0.001 0.000 0.265 66 T C 1.827 176.532 174.700 0.008 0.000 1.039 66 T CA 1.849 63.954 62.100 0.009 0.000 1.150 66 T CB -0.116 68.757 68.868 0.008 0.000 0.864 66 T HN 0.266 nan 8.240 nan 0.000 0.427 67 M N 0.368 119.974 119.600 0.009 0.000 2.175 67 M HA 0.023 4.503 4.480 0.001 0.000 0.264 67 M C 2.217 178.522 176.300 0.008 0.000 1.063 67 M CA 1.363 56.668 55.300 0.009 0.000 1.119 67 M CB -0.567 32.039 32.600 0.010 0.000 1.377 67 M HN 0.195 nan 8.290 nan 0.000 0.415 68 L N -0.420 120.809 121.223 0.011 0.000 2.056 68 L HA -0.206 4.135 4.340 0.001 0.000 0.207 68 L C 2.845 179.717 176.870 0.005 0.000 1.078 68 L CA 1.079 55.925 54.840 0.009 0.000 0.749 68 L CB -0.710 41.357 42.059 0.013 0.000 0.901 68 L HN 0.376 nan 8.230 nan 0.000 0.433 69 Q N 0.358 120.161 119.800 0.005 0.000 2.016 69 Q HA -0.273 4.067 4.340 0.001 0.000 0.200 69 Q C 2.130 178.130 176.000 0.001 0.000 0.978 69 Q CA 1.850 57.654 55.803 0.002 0.000 0.833 69 Q CB -0.197 28.543 28.738 0.003 0.000 0.895 69 Q HN 0.517 nan 8.270 nan 0.000 0.427 70 Q N -0.152 119.650 119.800 0.002 0.000 2.234 70 Q HA -0.216 4.125 4.340 0.001 0.000 0.206 70 Q C 1.526 177.526 176.000 -0.001 0.000 0.980 70 Q CA 1.668 57.472 55.803 0.001 0.000 0.869 70 Q CB 0.105 28.844 28.738 0.002 0.000 0.912 70 Q HN 0.209 nan 8.270 nan 0.000 0.436 71 Q N -1.200 118.599 119.800 -0.001 0.000 2.360 71 Q HA 0.134 4.475 4.340 0.001 0.000 0.202 71 Q C 0.585 176.581 176.000 -0.006 0.000 0.915 71 Q CA 0.809 56.610 55.803 -0.003 0.000 0.943 71 Q CB 0.445 29.182 28.738 -0.001 0.000 1.064 71 Q HN 0.534 nan 8.270 nan 0.000 0.511 72 G N -0.247 108.550 108.800 -0.005 0.000 2.141 72 G HA2 -0.279 3.681 3.960 0.001 0.000 0.242 72 G HA3 -0.279 3.681 3.960 0.001 0.000 0.242 72 G C 0.080 174.975 174.900 -0.009 0.000 0.982 72 G CA 0.407 45.502 45.100 -0.008 0.000 0.662 72 G HN 0.432 nan 8.290 nan 0.000 0.527 73 S N -0.669 115.028 115.700 -0.006 0.000 2.565 73 S HA 0.563 5.033 4.470 0.001 0.000 0.274 73 S C 1.575 176.169 174.600 -0.010 0.000 1.309 73 S CA -0.050 58.147 58.200 -0.006 0.000 1.043 73 S CB 0.736 63.937 63.200 0.001 0.000 0.939 73 S HN 0.404 nan 8.310 nan 0.000 0.504 74 R N 1.264 121.754 120.500 -0.016 0.000 2.312 74 R HA 0.071 4.411 4.340 0.001 0.000 0.205 74 R C 0.641 176.918 176.300 -0.038 0.000 0.904 74 R CA 0.334 56.418 56.100 -0.026 0.000 1.052 74 R CB -0.299 29.981 30.300 -0.033 0.000 1.014 74 R HN 0.824 nan 8.270 nan 0.000 0.503 75 T N -0.037 114.500 114.554 -0.029 0.000 2.946 75 T HA -0.055 4.296 4.350 0.001 0.000 0.311 75 T C 0.136 174.821 174.700 -0.025 0.000 1.063 75 T CA -0.311 61.767 62.100 -0.037 0.000 1.139 75 T CB 1.296 70.165 68.868 0.002 0.000 0.994 75 T HN 0.160 nan 8.240 nan 0.000 0.547 76 E N 2.240 122.413 120.200 -0.045 0.000 2.227 76 E HA 0.433 4.784 4.350 0.001 0.000 0.282 76 E C -0.910 175.751 176.600 0.101 0.000 1.015 76 E CA -0.945 55.468 56.400 0.021 0.000 0.823 76 E CB 1.001 30.709 29.700 0.014 0.000 1.081 76 E HN 0.579 nan 8.360 nan 0.000 0.396 77 V N 6.169 126.131 119.914 0.080 0.000 2.481 77 V HA 0.370 4.490 4.120 0.001 0.000 0.286 77 V C 0.229 176.370 176.094 0.079 0.000 1.042 77 V CA -0.390 61.958 62.300 0.079 0.000 0.928 77 V CB 0.985 32.837 31.823 0.049 0.000 0.986 77 V HN 0.658 nan 8.190 nan 0.000 0.462 78 L N 3.524 124.789 121.223 0.070 0.000 2.277 78 L HA 0.868 5.208 4.340 0.001 0.000 0.254 78 L C -0.228 176.657 176.870 0.024 0.000 1.044 78 L CA -0.496 54.369 54.840 0.042 0.000 0.842 78 L CB 2.599 44.673 42.059 0.024 0.000 1.422 78 L HN 0.777 nan 8.230 nan 0.000 0.422 79 S N -0.660 115.046 115.700 0.010 0.000 2.579 79 S HA 0.940 5.411 4.470 0.001 0.000 0.272 79 S C -0.547 174.052 174.600 -0.003 0.000 1.141 79 S CA -0.145 58.058 58.200 0.006 0.000 0.843 79 S CB 2.077 65.283 63.200 0.009 0.000 1.122 79 S HN 1.468 nan 8.310 nan 0.000 0.468 80 G N 0.887 109.685 108.800 -0.004 0.000 2.629 80 G HA2 -0.040 3.920 3.960 0.001 0.000 0.686 80 G HA3 -0.040 3.920 3.960 0.001 0.000 0.686 80 G C 0.048 174.940 174.900 -0.012 0.000 1.232 80 G CA 0.166 45.262 45.100 -0.007 0.000 0.803 80 G HN 1.078 nan 8.290 nan 0.000 0.638 81 Q N -0.368 119.425 119.800 -0.011 0.000 2.119 81 Q HA -0.086 4.255 4.340 0.001 0.000 0.201 81 Q C 2.488 178.475 176.000 -0.021 0.000 0.972 81 Q CA 2.202 57.998 55.803 -0.013 0.000 0.847 81 Q CB -0.144 28.589 28.738 -0.008 0.000 0.903 81 Q HN 0.724 nan 8.270 nan 0.000 0.433 82 Q N -0.425 119.361 119.800 -0.023 0.000 2.124 82 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 82 Q C 2.049 178.021 176.000 -0.046 0.000 0.977 82 Q CA 1.273 57.057 55.803 -0.032 0.000 0.850 82 Q CB -0.126 28.595 28.738 -0.028 0.000 0.901 82 Q HN 0.511 nan 8.270 nan 0.000 0.429 83 A N 1.068 123.861 122.820 -0.046 0.000 1.968 83 A HA -0.015 4.306 4.320 0.001 0.000 0.217 83 A C 2.305 179.846 177.584 -0.073 0.000 1.169 83 A CA 1.336 53.332 52.037 -0.068 0.000 0.638 83 A CB -0.511 18.457 19.000 -0.053 0.000 0.812 83 A HN 0.370 nan 8.150 nan 0.000 0.446 84 A N -0.796 121.996 122.820 -0.047 0.000 1.902 84 A HA -0.180 4.140 4.320 0.001 0.000 0.217 84 A C 2.277 179.832 177.584 -0.048 0.000 1.181 84 A CA 1.728 53.741 52.037 -0.040 0.000 0.623 84 A CB -1.246 17.740 19.000 -0.023 0.000 0.818 84 A HN 0.595 nan 8.150 nan 0.000 0.443 85 C N -0.373 118.898 119.300 -0.047 0.000 2.440 85 C HA -0.059 4.402 4.460 0.001 0.000 0.278 85 C C 2.264 177.213 174.990 -0.068 0.000 1.295 85 C CA 0.845 59.832 59.018 -0.052 0.000 1.738 85 C CB -1.128 26.585 27.740 -0.045 0.000 1.987 85 C HN 0.582 nan 8.230 nan 0.000 0.492 86 D N 0.794 121.144 120.400 -0.083 0.000 2.178 86 D HA -0.097 4.543 4.640 0.001 0.000 0.201 86 D C 2.108 178.332 176.300 -0.128 0.000 0.980 86 D CA 1.112 55.048 54.000 -0.108 0.000 0.842 86 D CB -0.289 40.430 40.800 -0.134 0.000 0.948 86 D HN 0.363 nan 8.370 nan 0.000 0.472 87 M N 0.239 119.763 119.600 -0.127 0.000 2.319 87 M HA 0.022 4.502 4.480 0.001 0.000 0.265 87 M C 2.114 178.376 176.300 -0.064 0.000 1.068 87 M CA 0.489 55.721 55.300 -0.114 0.000 1.118 87 M CB -0.887 31.662 32.600 -0.085 0.000 1.395 87 M HN -0.071 nan 8.290 nan 0.000 0.435 88 A N -0.446 122.339 122.820 -0.059 0.000 2.119 88 A HA 0.318 4.639 4.320 0.001 0.000 0.216 88 A C 1.976 179.529 177.584 -0.051 0.000 1.152 88 A CA 1.283 53.291 52.037 -0.050 0.000 0.708 88 A CB -0.390 18.578 19.000 -0.054 0.000 0.805 88 A HN 0.430 nan 8.150 nan 0.000 0.460 89 A N -0.745 122.040 122.820 -0.057 0.000 2.470 89 A HA 0.527 4.847 4.320 0.001 0.000 0.251 89 A C 0.463 178.022 177.584 -0.041 0.000 1.245 89 A CA -0.446 51.560 52.037 -0.052 0.000 0.932 89 A CB -0.219 18.746 19.000 -0.058 0.000 1.037 89 A HN 0.338 nan 8.150 nan 0.000 0.522 90 L N 0.892 122.091 121.223 -0.039 0.000 2.559 90 L HA -0.051 4.289 4.340 0.001 0.000 0.274 90 L C 1.723 178.593 176.870 0.001 0.000 1.205 90 L CA 0.028 54.856 54.840 -0.019 0.000 0.907 90 L CB 0.415 42.476 42.059 0.004 0.000 1.153 90 L HN 0.594 nan 8.230 nan 0.000 0.490 91 E N 1.938 122.142 120.200 0.006 0.000 2.130 91 E HA -0.259 4.091 4.350 0.001 0.000 0.196 91 E C 0.962 177.575 176.600 0.020 0.000 0.998 91 E CA 1.787 58.193 56.400 0.010 0.000 0.806 91 E CB 0.214 29.921 29.700 0.012 0.000 0.738 91 E HN 0.841 nan 8.360 nan 0.000 0.459 92 D N -0.371 120.050 120.400 0.034 0.000 2.319 92 D HA -0.003 4.638 4.640 0.001 0.000 0.230 92 D C 0.090 176.416 176.300 0.043 0.000 1.094 92 D CA -0.070 53.954 54.000 0.039 0.000 0.856 92 D CB 0.156 40.986 40.800 0.050 0.000 0.915 92 D HN -0.058 nan 8.370 nan 0.000 0.517 93 V N 1.446 121.382 119.914 0.037 0.000 2.439 93 V HA 0.105 4.226 4.120 0.001 0.000 0.282 93 V C 0.664 176.777 176.094 0.032 0.000 1.039 93 V CA -0.473 61.850 62.300 0.038 0.000 0.913 93 V CB 1.981 33.821 31.823 0.029 0.000 0.983 93 V HN -0.059 nan 8.190 nan 0.000 0.460 94 D N 2.164 122.591 120.400 0.045 0.000 2.290 94 D HA 0.080 4.720 4.640 0.001 0.000 0.224 94 D C 0.446 176.772 176.300 0.043 0.000 0.967 94 D CA 0.851 54.880 54.000 0.048 0.000 0.893 94 D CB 0.455 41.295 40.800 0.066 0.000 1.037 94 D HN 0.611 nan 8.370 nan 0.000 0.477 95 Q N 0.386 120.216 119.800 0.049 0.000 2.365 95 Q HA 0.552 4.893 4.340 0.001 0.000 0.269 95 Q C -1.084 174.918 176.000 0.004 0.000 1.061 95 Q CA -0.622 55.199 55.803 0.029 0.000 0.816 95 Q CB 3.649 32.415 28.738 0.047 0.000 1.325 95 Q HN -0.106 nan 8.270 nan 0.000 0.446 96 V N 3.592 123.494 119.914 -0.020 0.000 2.409 96 V HA 0.412 4.532 4.120 0.001 0.000 0.290 96 V C -1.041 175.025 176.094 -0.046 0.000 1.017 96 V CA -0.843 61.438 62.300 -0.031 0.000 0.841 96 V CB 1.379 33.181 31.823 -0.035 0.000 1.003 96 V HN 0.865 nan 8.190 nan 0.000 0.426 97 M N 7.897 127.465 119.600 -0.054 0.000 2.429 97 M HA 0.526 5.006 4.480 0.001 0.000 0.334 97 M C 0.366 176.636 176.300 -0.050 0.000 1.560 97 M CA 0.253 55.514 55.300 -0.065 0.000 1.291 97 M CB 0.256 32.806 32.600 -0.084 0.000 1.754 97 M HN 0.822 nan 8.290 nan 0.000 0.456 98 A N 5.080 127.874 122.820 -0.043 0.000 2.807 98 A HA 0.643 4.963 4.320 0.001 0.000 0.307 98 A C 0.735 178.308 177.584 -0.019 0.000 1.532 98 A CA 0.046 52.067 52.037 -0.026 0.000 1.215 98 A CB -0.792 18.199 19.000 -0.016 0.000 1.127 98 A HN 1.066 nan 8.150 nan 0.000 0.543 99 A N 2.890 125.697 122.820 -0.022 0.000 2.535 99 A HA 0.462 4.782 4.320 0.001 0.000 0.273 99 A C 0.340 177.919 177.584 -0.008 0.000 1.267 99 A CA -0.141 51.886 52.037 -0.018 0.000 0.940 99 A CB -0.100 18.882 19.000 -0.030 0.000 1.101 99 A HN 0.660 nan 8.150 nan 0.000 0.521 100 I N 0.711 121.280 120.570 -0.002 0.000 2.371 100 I HA 0.232 4.403 4.170 0.001 0.000 0.290 100 I C 0.112 176.234 176.117 0.009 0.000 1.028 100 I CA -0.249 61.053 61.300 0.003 0.000 1.345 100 I CB 1.556 39.558 38.000 0.004 0.000 1.407 100 I HN 0.033 nan 8.210 nan 0.000 0.501 101 V N 6.579 126.498 119.914 0.009 0.000 2.973 101 V HA 0.882 5.002 4.120 0.001 0.000 0.314 101 V C 0.594 176.693 176.094 0.010 0.000 1.066 101 V CA 0.731 63.038 62.300 0.011 0.000 1.021 101 V CB 1.396 33.227 31.823 0.013 0.000 1.076 101 V HN 1.046 nan 8.190 nan 0.000 0.462 102 G N 3.013 111.817 108.800 0.007 0.000 2.693 102 G HA2 0.045 4.005 3.960 0.001 0.000 0.226 102 G HA3 0.045 4.005 3.960 0.001 0.000 0.226 102 G C 0.885 175.784 174.900 -0.002 0.000 1.354 102 G CA 0.155 45.257 45.100 0.003 0.000 0.873 102 G HN 2.029 nan 8.290 nan 0.000 0.562 103 A N -0.284 122.533 122.820 -0.004 0.000 1.948 103 A HA 0.367 4.688 4.320 0.001 0.000 0.220 103 A C 2.189 179.775 177.584 0.003 0.000 1.177 103 A CA 2.872 54.906 52.037 -0.006 0.000 0.636 103 A CB -0.973 18.024 19.000 -0.005 0.000 0.815 103 A HN 2.610 nan 8.150 nan 0.000 0.449 104 A N -2.859 119.965 122.820 0.007 0.000 2.327 104 A HA 0.469 4.789 4.320 0.001 0.000 0.255 104 A C 1.834 179.428 177.584 0.017 0.000 1.099 104 A CA 0.474 52.518 52.037 0.010 0.000 0.801 104 A CB -0.531 18.474 19.000 0.007 0.000 1.062 104 A HN 2.043 nan 8.150 nan 0.000 0.496 105 G N -1.260 107.552 108.800 0.020 0.000 2.257 105 G HA2 -0.260 3.700 3.960 0.001 0.000 0.267 105 G HA3 -0.260 3.700 3.960 0.001 0.000 0.267 105 G C 0.838 175.776 174.900 0.065 0.000 0.984 105 G CA 0.951 46.069 45.100 0.030 0.000 0.626 105 G HN 1.008 nan 8.290 nan 0.000 0.540 106 L N 0.485 121.752 121.223 0.073 0.000 1.988 106 L HA 0.303 4.644 4.340 0.001 0.000 0.207 106 L C 2.944 179.930 176.870 0.194 0.000 1.071 106 L CA 2.317 57.246 54.840 0.147 0.000 0.744 106 L CB -0.669 41.434 42.059 0.073 0.000 0.893 106 L HN 0.385 nan 8.230 nan 0.000 0.433 107 L N -0.752 120.528 121.223 0.095 0.000 2.083 107 L HA -0.150 4.190 4.340 0.001 0.000 0.209 107 L C -0.295 176.579 176.870 0.006 0.000 1.083 107 L CA 1.085 55.955 54.840 0.049 0.000 0.752 107 L CB -1.641 40.431 42.059 0.021 0.000 0.899 107 L HN 0.260 nan 8.230 nan 0.000 0.433 108 P HA -0.138 nan 4.420 nan 0.000 0.217 108 P C 1.712 178.991 177.300 -0.035 0.000 1.151 108 P CA 1.700 64.790 63.100 -0.018 0.000 0.828 108 P CB -0.107 31.588 31.700 -0.009 0.000 0.788 109 T N -2.638 111.913 114.554 -0.006 0.000 2.904 109 T HA -0.080 4.270 4.350 0.001 0.000 0.267 109 T C 1.724 176.302 174.700 -0.204 0.000 1.059 109 T CA 0.613 62.687 62.100 -0.044 0.000 1.137 109 T CB -1.122 67.786 68.868 0.068 0.000 0.879 109 T HN -0.103 nan 8.240 nan 0.000 0.467 110 L N 1.545 122.612 121.223 -0.260 0.000 2.201 110 L HA 0.375 4.715 4.340 0.001 0.000 0.212 110 L C 2.754 179.460 176.870 -0.274 0.000 1.105 110 L CA 1.370 55.914 54.840 -0.494 0.000 0.775 110 L CB -1.194 40.644 42.059 -0.368 0.000 0.913 110 L HN 0.374 nan 8.230 nan 0.000 0.440 111 A N -0.491 122.234 122.820 -0.159 0.000 1.902 111 A HA -0.080 4.240 4.320 0.001 0.000 0.217 111 A C 2.438 179.951 177.584 -0.118 0.000 1.181 111 A CA 1.647 53.614 52.037 -0.115 0.000 0.623 111 A CB -1.029 17.924 19.000 -0.079 0.000 0.818 111 A HN 0.518 nan 8.150 nan 0.000 0.443 112 A N -0.278 122.470 122.820 -0.121 0.000 1.930 112 A HA 0.011 4.332 4.320 0.001 0.000 0.217 112 A C 2.099 179.609 177.584 -0.124 0.000 1.175 112 A CA 1.336 53.311 52.037 -0.104 0.000 0.627 112 A CB -0.522 18.425 19.000 -0.088 0.000 0.815 112 A HN 0.493 nan 8.150 nan 0.000 0.443 113 I N -1.316 119.143 120.570 -0.186 0.000 2.163 113 I HA -0.206 3.964 4.170 0.001 0.000 0.240 113 I C 2.620 178.643 176.117 -0.158 0.000 1.081 113 I CA 1.270 62.450 61.300 -0.200 0.000 1.353 113 I CB -0.241 37.559 38.000 -0.335 0.000 1.054 113 I HN 0.144 nan 8.210 nan 0.000 0.407 114 R N 0.966 121.367 120.500 -0.166 0.000 2.200 114 R HA -0.084 4.256 4.340 0.001 0.000 0.234 114 R C 1.878 178.127 176.300 -0.085 0.000 1.127 114 R CA 1.316 57.344 56.100 -0.120 0.000 0.989 114 R CB -0.516 29.715 30.300 -0.116 0.000 0.869 114 R HN 0.401 nan 8.270 nan 0.000 0.459 115 A N -1.167 121.605 122.820 -0.081 0.000 2.275 115 A HA 0.345 4.666 4.320 0.001 0.000 0.212 115 A C 1.276 178.832 177.584 -0.047 0.000 1.201 115 A CA 0.495 52.498 52.037 -0.057 0.000 0.843 115 A CB -0.284 18.684 19.000 -0.053 0.000 0.873 115 A HN 0.343 nan 8.150 nan 0.000 0.492 116 G N -0.007 108.759 108.800 -0.056 0.000 2.168 116 G HA2 -0.292 3.668 3.960 0.001 0.000 0.257 116 G HA3 -0.292 3.668 3.960 0.001 0.000 0.257 116 G C 0.263 175.146 174.900 -0.030 0.000 0.997 116 G CA 0.842 45.916 45.100 -0.043 0.000 0.708 116 G HN 0.615 nan 8.290 nan 0.000 0.520 117 K N -0.199 120.179 120.400 -0.036 0.000 2.117 117 K HA 0.475 4.795 4.320 0.001 0.000 0.240 117 K C 0.373 176.960 176.600 -0.022 0.000 1.031 117 K CA -0.216 56.058 56.287 -0.020 0.000 0.909 117 K CB 0.485 32.971 32.500 -0.023 0.000 1.097 117 K HN 0.059 nan 8.250 nan 0.000 0.492 118 T N 1.910 116.462 114.554 -0.002 0.000 2.737 118 T HA 0.234 4.584 4.350 0.001 0.000 0.296 118 T C -0.019 174.659 174.700 -0.038 0.000 0.922 118 T CA -0.293 61.804 62.100 -0.006 0.000 1.079 118 T CB -0.158 68.736 68.868 0.042 0.000 0.892 118 T HN 0.204 nan 8.240 nan 0.000 0.514 119 I N 4.455 124.981 120.570 -0.072 0.000 2.315 119 I HA 0.221 4.392 4.170 0.001 0.000 0.291 119 I C -0.355 175.697 176.117 -0.108 0.000 1.006 119 I CA -0.538 60.712 61.300 -0.083 0.000 1.265 119 I CB 1.106 39.052 38.000 -0.090 0.000 1.387 119 I HN 0.354 nan 8.210 nan 0.000 0.475 120 L N 7.739 128.906 121.223 -0.093 0.000 2.328 120 L HA 0.246 4.587 4.340 0.001 0.000 0.280 120 L C -0.276 176.542 176.870 -0.087 0.000 1.111 120 L CA -0.161 54.615 54.840 -0.107 0.000 0.909 120 L CB 0.140 42.143 42.059 -0.094 0.000 1.277 120 L HN 0.418 nan 8.230 nan 0.000 0.433 121 L N 3.690 124.856 121.223 -0.095 0.000 2.407 121 L HA 0.409 4.749 4.340 0.001 0.000 0.282 121 L C 0.758 177.609 176.870 -0.032 0.000 1.110 121 L CA 0.399 55.205 54.840 -0.055 0.000 0.863 121 L CB 0.356 42.378 42.059 -0.061 0.000 1.207 121 L HN 0.644 nan 8.230 nan 0.000 0.454 122 A N 5.357 128.166 122.820 -0.019 0.000 2.812 122 A HA 0.330 4.650 4.320 0.001 0.000 0.294 122 A C 0.069 177.657 177.584 0.007 0.000 1.014 122 A CA -0.484 51.548 52.037 -0.008 0.000 1.024 122 A CB -0.402 18.582 19.000 -0.027 0.000 1.162 122 A HN 0.753 nan 8.150 nan 0.000 0.511 123 N N 0.202 118.914 118.700 0.020 0.000 2.581 123 N HA 0.184 4.925 4.740 0.001 0.000 0.279 123 N C 0.243 175.772 175.510 0.032 0.000 1.124 123 N CA -0.365 52.700 53.050 0.025 0.000 0.833 123 N CB 0.779 39.285 38.487 0.031 0.000 1.338 123 N HN 0.188 nan 8.380 nan 0.000 0.533 124 K N 1.430 121.855 120.400 0.041 0.000 2.097 124 K HA -0.186 4.135 4.320 0.001 0.000 0.205 124 K C 1.367 177.977 176.600 0.016 0.000 1.050 124 K CA 1.097 57.417 56.287 0.055 0.000 0.938 124 K CB 0.121 32.667 32.500 0.078 0.000 0.718 124 K HN 0.539 nan 8.250 nan 0.000 0.442 125 E N 1.199 121.396 120.200 -0.005 0.000 2.114 125 E HA -0.225 4.125 4.350 0.001 0.000 0.199 125 E C 1.728 178.244 176.600 -0.139 0.000 1.008 125 E CA 2.005 58.377 56.400 -0.046 0.000 0.810 125 E CB -0.072 29.606 29.700 -0.037 0.000 0.739 125 E HN 0.114 nan 8.360 nan 0.000 0.456 126 S N -0.379 115.227 115.700 -0.157 0.000 2.377 126 S HA -0.196 4.275 4.470 0.001 0.000 0.224 126 S C 1.663 175.969 174.600 -0.490 0.000 1.042 126 S CA 1.499 59.457 58.200 -0.402 0.000 1.086 126 S CB -0.414 62.761 63.200 -0.042 0.000 0.995 126 S HN 0.210 nan 8.310 nan 0.000 0.428 127 L N 1.001 122.103 121.223 -0.201 0.000 2.217 127 L HA 0.070 4.410 4.340 0.001 0.000 0.211 127 L C 2.216 179.093 176.870 0.012 0.000 1.107 127 L CA 0.929 55.700 54.840 -0.116 0.000 0.783 127 L CB -1.003 41.054 42.059 -0.004 0.000 0.919 127 L HN 0.151 nan 8.230 nan 0.000 0.442 128 V N -0.657 119.265 119.914 0.014 0.000 2.379 128 V HA -0.213 3.907 4.120 0.001 0.000 0.245 128 V C 2.401 178.510 176.094 0.025 0.000 1.044 128 V CA 2.115 64.466 62.300 0.084 0.000 1.036 128 V CB -0.738 31.124 31.823 0.065 0.000 0.664 128 V HN 0.675 nan 8.190 nan 0.000 0.453 129 T N -4.737 109.758 114.554 -0.099 0.000 3.023 129 T HA -0.008 4.342 4.350 0.001 0.000 0.249 129 T C 1.181 175.741 174.700 -0.233 0.000 1.050 129 T CA 0.758 62.780 62.100 -0.130 0.000 1.088 129 T CB -0.219 68.571 68.868 -0.131 0.000 0.946 129 T HN 0.416 nan 8.240 nan 0.000 0.480 130 C N 2.053 121.099 119.300 -0.424 0.000 2.849 130 C HA 0.647 5.108 4.460 0.001 0.000 0.271 130 C C 2.513 177.122 174.990 -0.634 0.000 1.519 130 C CA -0.979 57.704 59.018 -0.559 0.000 1.783 130 C CB -0.900 26.284 27.740 -0.926 0.000 2.869 130 C HN 0.687 nan 8.230 nan 0.000 0.527 131 G N 1.532 109.934 108.800 -0.662 0.000 2.624 131 G HA2 -0.317 3.644 3.960 0.001 0.000 0.221 131 G HA3 -0.317 3.644 3.960 0.001 0.000 0.221 131 G C 1.749 175.735 174.900 -1.524 0.000 1.169 131 G CA 1.314 45.673 45.100 -1.236 0.000 0.771 131 G HN 0.593 nan 8.290 nan 0.000 0.598 132 R N -0.169 119.425 120.500 -1.510 0.000 2.057 132 R HA 0.128 4.469 4.340 0.001 0.000 0.229 132 R C 2.777 178.819 176.300 -0.431 0.000 1.136 132 R CA 0.944 56.416 56.100 -1.046 0.000 0.952 132 R CB -0.353 29.550 30.300 -0.662 0.000 0.848 132 R HN 0.416 nan 8.270 nan 0.000 0.430 133 L N -0.213 120.846 121.223 -0.273 0.000 2.013 133 L HA -0.222 4.118 4.340 0.001 0.000 0.212 133 L C 2.404 179.322 176.870 0.080 0.000 1.073 133 L CA 1.699 56.507 54.840 -0.053 0.000 0.753 133 L CB -0.622 41.456 42.059 0.031 0.000 0.890 133 L HN 0.233 nan 8.230 nan 0.000 0.432 134 F N -1.078 118.723 119.950 -0.249 0.000 2.102 134 F HA -0.248 4.279 4.527 0.001 0.000 0.298 134 F C 2.683 178.378 175.800 -0.175 0.000 1.105 134 F CA 0.490 58.373 58.000 -0.194 0.000 1.239 134 F CB -0.127 38.757 39.000 -0.192 0.000 0.991 134 F HN 0.069 nan 8.300 nan 0.000 0.474 135 M N -0.230 119.349 119.600 -0.036 0.000 2.229 135 M HA -0.185 4.296 4.480 0.001 0.000 0.264 135 M C 1.467 177.756 176.300 -0.019 0.000 1.063 135 M CA 1.436 56.714 55.300 -0.035 0.000 1.114 135 M CB -1.102 31.475 32.600 -0.039 0.000 1.387 135 M HN 0.053 nan 8.290 nan 0.000 0.420 136 D N 0.473 120.846 120.400 -0.046 0.000 2.117 136 D HA -0.013 4.628 4.640 0.001 0.000 0.198 136 D C 2.045 178.330 176.300 -0.025 0.000 0.982 136 D CA 1.519 55.507 54.000 -0.019 0.000 0.828 136 D CB -0.106 40.675 40.800 -0.033 0.000 0.967 136 D HN 0.293 nan 8.370 nan 0.000 0.464 137 A N 0.827 123.615 122.820 -0.053 0.000 1.877 137 A HA -0.147 4.173 4.320 0.001 0.000 0.216 137 A C 2.456 179.986 177.584 -0.091 0.000 1.186 137 A CA 2.110 54.093 52.037 -0.090 0.000 0.620 137 A CB -0.981 17.918 19.000 -0.169 0.000 0.822 137 A HN 0.231 nan 8.150 nan 0.000 0.443 138 V N -0.955 118.906 119.914 -0.089 0.000 2.490 138 V HA -0.207 3.913 4.120 0.001 0.000 0.250 138 V C 2.125 178.197 176.094 -0.038 0.000 1.061 138 V CA 2.686 64.941 62.300 -0.075 0.000 1.064 138 V CB -0.771 31.014 31.823 -0.064 0.000 0.670 138 V HN 0.586 nan 8.190 nan 0.000 0.461 139 K N -0.528 119.868 120.400 -0.006 0.000 2.097 139 K HA -0.164 4.156 4.320 0.001 0.000 0.205 139 K C 2.389 178.991 176.600 0.002 0.000 1.050 139 K CA 1.718 58.020 56.287 0.025 0.000 0.938 139 K CB -0.198 32.360 32.500 0.096 0.000 0.718 139 K HN 0.646 nan 8.250 nan 0.000 0.442 140 Q N -0.013 119.782 119.800 -0.008 0.000 2.016 140 Q HA -0.116 4.224 4.340 0.001 0.000 0.200 140 Q C 2.035 178.019 176.000 -0.028 0.000 0.978 140 Q CA 1.988 57.782 55.803 -0.014 0.000 0.833 140 Q CB 0.034 28.758 28.738 -0.023 0.000 0.895 140 Q HN 0.412 nan 8.270 nan 0.000 0.427 141 S N -0.629 115.045 115.700 -0.043 0.000 2.558 141 S HA 0.054 4.524 4.470 0.001 0.000 0.217 141 S C 0.436 175.011 174.600 -0.042 0.000 0.975 141 S CA 0.222 58.395 58.200 -0.046 0.000 0.912 141 S CB 0.283 63.445 63.200 -0.063 0.000 0.776 141 S HN 0.191 nan 8.310 nan 0.000 0.526 142 K N 0.390 120.764 120.400 -0.045 0.000 3.129 142 K HA -0.098 4.222 4.320 0.001 0.000 0.273 142 K C 0.176 176.756 176.600 -0.032 0.000 1.123 142 K CA 0.784 57.044 56.287 -0.045 0.000 0.800 142 K CB -2.546 29.931 32.500 -0.038 0.000 1.238 142 K HN 0.742 nan 8.250 nan 0.000 0.492 143 A N 0.594 123.387 122.820 -0.045 0.000 2.407 143 A HA 0.435 4.756 4.320 0.001 0.000 0.248 143 A C 0.224 177.786 177.584 -0.036 0.000 1.082 143 A CA 0.010 52.020 52.037 -0.046 0.000 0.785 143 A CB 0.551 19.504 19.000 -0.078 0.000 1.020 143 A HN 0.237 nan 8.150 nan 0.000 0.489 144 Q N 1.575 121.359 119.800 -0.027 0.000 2.368 144 Q HA 0.547 4.887 4.340 0.001 0.000 0.256 144 Q C -1.433 174.504 176.000 -0.105 0.000 0.980 144 Q CA 0.126 55.908 55.803 -0.035 0.000 0.887 144 Q CB 0.562 29.320 28.738 0.033 0.000 1.221 144 Q HN 0.612 nan 8.270 nan 0.000 0.458 145 L N 4.624 125.768 121.223 -0.132 0.000 2.290 145 L HA 0.400 4.741 4.340 0.001 0.000 0.284 145 L C -0.667 175.998 176.870 -0.342 0.000 1.078 145 L CA -0.638 54.091 54.840 -0.185 0.000 0.815 145 L CB 0.747 42.719 42.059 -0.145 0.000 1.162 145 L HN 0.489 nan 8.230 nan 0.000 0.435 146 L N 6.251 127.235 121.223 -0.398 0.000 2.353 146 L HA 0.392 4.733 4.340 0.001 0.000 0.270 146 L C -2.185 174.431 176.870 -0.424 0.000 1.003 146 L CA -1.556 52.893 54.840 -0.652 0.000 0.862 146 L CB 1.620 43.337 42.059 -0.571 0.000 1.221 146 L HN 0.325 nan 8.230 nan 0.000 0.430 147 P HA 0.073 nan 4.420 nan 0.000 0.271 147 P C 0.756 177.999 177.300 -0.095 0.000 1.233 147 P CA -0.046 62.957 63.100 -0.162 0.000 0.764 147 P CB 1.871 33.546 31.700 -0.041 0.000 0.825 148 V N 2.827 122.708 119.914 -0.054 0.000 2.725 148 V HA -0.063 4.058 4.120 0.001 0.000 0.247 148 V C 1.392 177.475 176.094 -0.019 0.000 1.058 148 V CA 0.963 63.239 62.300 -0.041 0.000 1.080 148 V CB -0.921 30.872 31.823 -0.050 0.000 0.713 148 V HN 0.618 nan 8.190 nan 0.000 0.465 149 D N 0.556 120.970 120.400 0.022 0.000 2.533 149 D HA -0.112 4.529 4.640 0.001 0.000 0.236 149 D C 1.490 177.767 176.300 -0.039 0.000 1.137 149 D CA 1.034 55.037 54.000 0.004 0.000 0.867 149 D CB 1.407 42.249 40.800 0.070 0.000 1.170 149 D HN 0.125 nan 8.370 nan 0.000 0.474 150 S N 3.241 118.875 115.700 -0.110 0.000 2.368 150 S HA -0.283 4.187 4.470 0.001 0.000 0.226 150 S C 1.470 176.012 174.600 -0.097 0.000 1.044 150 S CA 2.043 60.135 58.200 -0.180 0.000 1.062 150 S CB -0.090 62.910 63.200 -0.332 0.000 0.931 150 S HN 0.599 nan 8.310 nan 0.000 0.440 151 E N 0.138 120.279 120.200 -0.100 0.000 2.028 151 E HA -0.068 4.282 4.350 0.001 0.000 0.191 151 E C 1.935 178.562 176.600 0.044 0.000 0.988 151 E CA 1.791 58.161 56.400 -0.050 0.000 0.799 151 E CB -0.492 29.120 29.700 -0.146 0.000 0.755 151 E HN 0.785 nan 8.360 nan 0.000 0.447 152 H N -0.131 119.031 119.070 0.154 0.000 2.387 152 H HA -0.034 4.522 4.556 0.001 0.000 0.299 152 H C 2.017 177.503 175.328 0.263 0.000 1.090 152 H CA 0.978 57.197 56.048 0.286 0.000 1.332 152 H CB 0.061 29.958 29.762 0.225 0.000 1.386 152 H HN 0.114 nan 8.280 nan 0.000 0.516 153 N N 1.054 119.885 118.700 0.219 0.000 2.142 153 N HA -0.144 4.597 4.740 0.001 0.000 0.186 153 N C 2.079 177.649 175.510 0.100 0.000 1.023 153 N CA 1.075 54.191 53.050 0.110 0.000 0.852 153 N CB -0.038 38.450 38.487 0.001 0.000 0.998 153 N HN 0.355 nan 8.380 nan 0.000 0.424 154 A N 1.369 124.244 122.820 0.091 0.000 1.908 154 A HA -0.092 4.228 4.320 0.001 0.000 0.218 154 A C 2.350 179.972 177.584 0.063 0.000 1.181 154 A CA 0.979 53.067 52.037 0.085 0.000 0.627 154 A CB -0.622 18.462 19.000 0.140 0.000 0.818 154 A HN 0.355 nan 8.150 nan 0.000 0.445 155 I N -2.078 118.528 120.570 0.060 0.000 2.179 155 I HA -0.224 3.947 4.170 0.001 0.000 0.242 155 I C 2.320 178.382 176.117 -0.091 0.000 1.088 155 I CA 1.596 62.834 61.300 -0.103 0.000 1.357 155 I CB -0.368 37.451 38.000 -0.301 0.000 1.051 155 I HN 0.440 nan 8.210 nan 0.000 0.409 156 F N 1.685 121.609 119.950 -0.044 0.000 2.091 156 F HA -0.317 4.210 4.527 0.001 0.000 0.299 156 F C 2.649 178.467 175.800 0.031 0.000 1.103 156 F CA 1.867 59.901 58.000 0.057 0.000 1.228 156 F CB -0.337 38.743 39.000 0.134 0.000 0.984 156 F HN 0.065 nan 8.300 nan 0.000 0.477 157 Q N -0.758 119.148 119.800 0.176 0.000 2.291 157 Q HA -0.130 4.210 4.340 0.001 0.000 0.206 157 Q C 1.759 177.787 176.000 0.047 0.000 0.976 157 Q CA 1.428 57.284 55.803 0.088 0.000 0.875 157 Q CB -0.208 28.518 28.738 -0.018 0.000 0.927 157 Q HN 0.329 nan 8.270 nan 0.000 0.450 158 S N -0.098 115.611 115.700 0.016 0.000 2.557 158 S HA 0.127 4.598 4.470 0.001 0.000 0.223 158 S C -0.038 174.602 174.600 0.067 0.000 0.969 158 S CA -0.191 58.036 58.200 0.045 0.000 0.927 158 S CB 0.335 63.552 63.200 0.029 0.000 0.806 158 S HN 0.067 nan 8.310 nan 0.000 0.489 159 L N 3.515 124.720 121.223 -0.030 0.000 2.334 159 L HA 0.532 4.873 4.340 0.001 0.000 0.275 159 L C -2.186 174.706 176.870 0.037 0.000 1.036 159 L CA -2.446 52.373 54.840 -0.036 0.000 0.807 159 L CB 0.446 42.393 42.059 -0.186 0.000 1.231 159 L HN -0.044 nan 8.230 nan 0.000 0.438 160 P HA -0.024 nan 4.420 nan 0.000 0.269 160 P C 0.202 177.550 177.300 0.080 0.000 1.215 160 P CA -0.249 62.919 63.100 0.114 0.000 0.780 160 P CB 0.673 32.468 31.700 0.159 0.000 0.898 161 Q N 2.244 122.106 119.800 0.103 0.000 2.133 161 Q HA -0.177 4.163 4.340 0.001 0.000 0.208 161 Q C -0.903 175.226 176.000 0.214 0.000 0.991 161 Q CA 2.705 58.615 55.803 0.177 0.000 0.867 161 Q CB -1.914 26.900 28.738 0.127 0.000 0.911 161 Q HN 0.388 nan 8.270 nan 0.000 0.417 162 P HA -0.118 nan 4.420 nan 0.000 0.218 162 P C 1.342 178.752 177.300 0.184 0.000 1.149 162 P CA 0.938 64.125 63.100 0.144 0.000 0.817 162 P CB -0.082 31.680 31.700 0.103 0.000 0.785 163 I N -0.610 120.045 120.570 0.141 0.000 2.233 163 I HA -0.165 4.005 4.170 0.001 0.000 0.243 163 I C 2.253 178.449 176.117 0.132 0.000 1.093 163 I CA 1.505 62.885 61.300 0.134 0.000 1.380 163 I CB -1.564 36.480 38.000 0.073 0.000 1.067 163 I HN 0.102 nan 8.210 nan 0.000 0.413 164 Q N 0.104 119.918 119.800 0.024 0.000 2.077 164 Q HA -0.250 4.090 4.340 0.001 0.000 0.206 164 Q C 1.896 178.018 176.000 0.203 0.000 0.989 164 Q CA 1.798 57.525 55.803 -0.127 0.000 0.853 164 Q CB -0.353 28.214 28.738 -0.286 0.000 0.907 164 Q HN 0.601 nan 8.270 nan 0.000 0.418 165 H N -0.421 118.830 119.070 0.301 0.000 2.556 165 H HA 0.112 4.669 4.556 0.001 0.000 0.268 165 H C 0.186 175.628 175.328 0.191 0.000 0.996 165 H CA 0.495 56.750 56.048 0.345 0.000 1.157 165 H CB 0.339 30.273 29.762 0.285 0.000 1.355 165 H HN 0.153 nan 8.280 nan 0.000 0.597 166 N N 0.172 119.024 118.700 0.255 0.000 2.547 166 N HA 0.054 4.795 4.740 0.001 0.000 0.285 166 N C -0.755 174.891 175.510 0.227 0.000 1.600 166 N CA -0.082 53.079 53.050 0.185 0.000 0.872 166 N CB 1.046 39.685 38.487 0.253 0.000 1.412 166 N HN 0.186 nan 8.380 nan 0.000 0.489 167 L N 0.271 121.607 121.223 0.189 0.000 2.667 167 L HA -0.181 4.159 4.340 0.001 0.000 0.296 167 L C 1.715 178.679 176.870 0.157 0.000 1.252 167 L CA 1.458 56.404 54.840 0.178 0.000 0.891 167 L CB 0.131 42.263 42.059 0.122 0.000 1.141 167 L HN 0.559 nan 8.230 nan 0.000 0.501 168 G N 2.844 111.733 108.800 0.149 0.000 2.674 168 G HA2 -0.444 3.516 3.960 0.001 0.000 0.236 168 G HA3 -0.444 3.516 3.960 0.001 0.000 0.236 168 G C 0.661 175.683 174.900 0.203 0.000 1.178 168 G CA 0.960 46.150 45.100 0.148 0.000 0.721 168 G HN 0.786 nan 8.290 nan 0.000 0.515 169 Y N 2.521 122.869 120.300 0.080 0.000 2.337 169 Y HA 0.616 5.167 4.550 0.001 0.000 0.293 169 Y C 2.029 177.976 175.900 0.079 0.000 1.123 169 Y CA 1.230 59.376 58.100 0.076 0.000 1.201 169 Y CB -0.556 37.945 38.460 0.067 0.000 1.011 169 Y HN 0.805 nan 8.280 nan 0.000 0.545 170 A N 1.002 124.006 122.820 0.305 0.000 2.429 170 A HA 0.086 4.406 4.320 0.001 0.000 0.242 170 A C -0.375 177.231 177.584 0.037 0.000 1.088 170 A CA 0.249 52.387 52.037 0.169 0.000 0.784 170 A CB -0.271 18.866 19.000 0.228 0.000 1.038 170 A HN 0.487 nan 8.150 nan 0.000 0.501 171 D N 1.086 121.493 120.400 0.012 0.000 2.303 171 D HA 0.357 4.998 4.640 0.001 0.000 0.236 171 D C 0.919 177.227 176.300 0.014 0.000 1.068 171 D CA -0.359 53.638 54.000 -0.005 0.000 0.830 171 D CB 1.036 41.818 40.800 -0.030 0.000 1.109 171 D HN 0.427 nan 8.370 nan 0.000 0.496 172 L N 3.029 124.255 121.223 0.006 0.000 2.017 172 L HA -0.127 4.214 4.340 0.001 0.000 0.208 172 L C 2.369 179.224 176.870 -0.026 0.000 1.073 172 L CA 1.078 55.907 54.840 -0.018 0.000 0.745 172 L CB -0.229 41.806 42.059 -0.040 0.000 0.894 172 L HN 0.550 nan 8.230 nan 0.000 0.432 173 E N -0.371 119.815 120.200 -0.022 0.000 2.051 173 E HA -0.248 4.102 4.350 0.001 0.000 0.192 173 E C 2.280 178.880 176.600 -0.000 0.000 0.991 173 E CA 1.010 57.400 56.400 -0.017 0.000 0.799 173 E CB 0.124 29.814 29.700 -0.016 0.000 0.748 173 E HN 0.343 nan 8.360 nan 0.000 0.449 174 Q N 0.250 120.052 119.800 0.004 0.000 2.234 174 Q HA -0.123 4.218 4.340 0.001 0.000 0.206 174 Q C 0.708 176.725 176.000 0.029 0.000 0.980 174 Q CA 1.102 56.913 55.803 0.014 0.000 0.869 174 Q CB -0.231 28.514 28.738 0.011 0.000 0.912 174 Q HN 0.274 nan 8.270 nan 0.000 0.436 175 N N -0.748 117.973 118.700 0.035 0.000 2.327 175 N HA 0.200 4.941 4.740 0.001 0.000 0.231 175 N C 0.381 175.944 175.510 0.088 0.000 1.130 175 N CA 0.558 53.645 53.050 0.061 0.000 0.845 175 N CB 0.739 39.267 38.487 0.068 0.000 1.073 175 N HN 0.269 nan 8.380 nan 0.000 0.496 176 G N -0.454 108.387 108.800 0.068 0.000 2.168 176 G HA2 -0.271 3.690 3.960 0.001 0.000 0.257 176 G HA3 -0.271 3.690 3.960 0.001 0.000 0.257 176 G C -0.136 174.807 174.900 0.070 0.000 0.997 176 G CA 0.200 45.361 45.100 0.101 0.000 0.708 176 G HN 0.229 nan 8.290 nan 0.000 0.520 177 V N 1.045 120.919 119.914 -0.068 0.000 2.383 177 V HA 0.412 4.532 4.120 0.001 0.000 0.275 177 V C 1.579 177.573 176.094 -0.168 0.000 1.036 177 V CA 0.074 62.216 62.300 -0.263 0.000 0.889 177 V CB 1.422 33.056 31.823 -0.315 0.000 0.985 177 V HN 0.778 nan 8.190 nan 0.000 0.459 178 V N 2.927 122.741 119.914 -0.167 0.000 2.725 178 V HA 0.265 4.385 4.120 0.001 0.000 0.247 178 V C 0.681 176.706 176.094 -0.116 0.000 1.058 178 V CA 1.423 63.660 62.300 -0.104 0.000 1.080 178 V CB 0.459 32.242 31.823 -0.068 0.000 0.713 178 V HN 0.966 nan 8.190 nan 0.000 0.465 179 S N -0.703 114.899 115.700 -0.162 0.000 2.611 179 S HA 0.589 5.059 4.470 0.001 0.000 0.270 179 S C -1.353 173.141 174.600 -0.178 0.000 1.131 179 S CA -0.823 57.291 58.200 -0.142 0.000 0.826 179 S CB 1.228 64.373 63.200 -0.093 0.000 1.095 179 S HN 0.244 nan 8.310 nan 0.000 0.461 180 I N 1.887 122.367 120.570 -0.150 0.000 2.336 180 I HA 0.402 4.572 4.170 0.001 0.000 0.292 180 I C -1.063 175.003 176.117 -0.086 0.000 0.991 180 I CA -0.711 60.492 61.300 -0.161 0.000 1.227 180 I CB 1.000 38.899 38.000 -0.168 0.000 1.366 180 I HN 0.567 nan 8.210 nan 0.000 0.466 181 L N 7.273 128.449 121.223 -0.078 0.000 2.272 181 L HA 0.330 4.670 4.340 0.001 0.000 0.284 181 L C -0.222 176.654 176.870 0.010 0.000 1.045 181 L CA -0.370 54.452 54.840 -0.031 0.000 0.842 181 L CB 0.845 42.871 42.059 -0.055 0.000 1.224 181 L HN 0.362 nan 8.230 nan 0.000 0.430 182 L N 4.161 125.414 121.223 0.050 0.000 2.281 182 L HA 0.553 4.893 4.340 0.001 0.000 0.285 182 L C 0.524 177.450 176.870 0.094 0.000 1.074 182 L CA 0.271 55.160 54.840 0.081 0.000 0.817 182 L CB 0.868 42.998 42.059 0.118 0.000 1.168 182 L HN 0.737 nan 8.230 nan 0.000 0.434 183 T N 1.780 116.402 114.554 0.114 0.000 2.925 183 T HA 0.934 5.284 4.350 0.001 0.000 0.285 183 T C -0.006 174.780 174.700 0.144 0.000 1.021 183 T CA -0.380 61.814 62.100 0.157 0.000 1.042 183 T CB 1.739 70.746 68.868 0.233 0.000 1.037 183 T HN 0.887 nan 8.240 nan 0.000 0.481 184 G N -0.146 108.728 108.800 0.124 0.000 2.718 184 G HA2 0.468 4.429 3.960 0.001 0.000 0.295 184 G HA3 0.468 4.429 3.960 0.001 0.000 0.295 184 G C 0.581 175.497 174.900 0.027 0.000 1.421 184 G CA -0.245 44.898 45.100 0.070 0.000 0.902 184 G HN 0.921 nan 8.290 nan 0.000 0.501 185 S N -0.216 115.471 115.700 -0.022 0.000 2.419 185 S HA 0.229 4.699 4.470 0.001 0.000 0.233 185 S C 2.023 176.553 174.600 -0.116 0.000 1.016 185 S CA 1.484 59.620 58.200 -0.108 0.000 0.974 185 S CB -0.185 62.882 63.200 -0.222 0.000 0.786 185 S HN 2.654 nan 8.310 nan 0.000 0.492 186 G N 0.399 109.122 108.800 -0.128 0.000 2.176 186 G HA2 0.241 4.201 3.960 0.001 0.000 0.232 186 G HA3 0.241 4.201 3.960 0.001 0.000 0.232 186 G C 1.159 176.064 174.900 0.008 0.000 0.986 186 G CA 0.254 45.300 45.100 -0.090 0.000 0.643 186 G HN 1.896 nan 8.290 nan 0.000 0.522 187 G N -0.194 108.518 108.800 -0.147 0.000 2.796 187 G HA2 0.120 4.081 3.960 0.001 0.000 0.226 187 G HA3 0.120 4.081 3.960 0.001 0.000 0.226 187 G C -0.667 174.074 174.900 -0.264 0.000 1.381 187 G CA 0.381 45.339 45.100 -0.236 0.000 0.867 187 G HN 0.874 nan 8.290 nan 0.000 0.552 188 P HA 0.047 nan 4.420 nan 0.000 0.225 188 P C 1.241 178.453 177.300 -0.146 0.000 1.156 188 P CA 1.295 64.168 63.100 -0.379 0.000 0.787 188 P CB -0.025 31.340 31.700 -0.558 0.000 0.802 189 F N -0.417 119.480 119.950 -0.087 0.000 2.645 189 F HA 0.314 4.842 4.527 0.001 0.000 0.300 189 F C 2.538 178.305 175.800 -0.055 0.000 1.115 189 F CA -0.802 57.136 58.000 -0.105 0.000 1.355 189 F CB -0.214 38.677 39.000 -0.181 0.000 1.026 189 F HN -0.198 nan 8.300 nan 0.000 0.536 190 R N 1.215 121.801 120.500 0.143 0.000 2.103 190 R HA -0.237 4.104 4.340 0.001 0.000 0.242 190 R C 1.741 178.087 176.300 0.077 0.000 1.142 190 R CA 1.975 58.165 56.100 0.150 0.000 0.960 190 R CB -0.013 30.350 30.300 0.105 0.000 0.858 190 R HN 0.166 nan 8.270 nan 0.000 0.439 191 E N -0.450 119.781 120.200 0.052 0.000 2.389 191 E HA 0.079 4.430 4.350 0.001 0.000 0.199 191 E C -0.406 176.196 176.600 0.003 0.000 0.978 191 E CA 0.200 56.613 56.400 0.022 0.000 0.912 191 E CB 0.495 30.202 29.700 0.012 0.000 0.907 191 E HN 0.162 nan 8.360 nan 0.000 0.494 192 T N 3.327 117.888 114.554 0.012 0.000 2.939 192 T HA -0.001 4.349 4.350 0.001 0.000 0.312 192 T C -2.399 172.262 174.700 -0.065 0.000 1.064 192 T CA -0.470 61.606 62.100 -0.040 0.000 1.136 192 T CB 0.384 69.197 68.868 -0.091 0.000 1.035 192 T HN 0.019 nan 8.240 nan 0.000 0.538 193 P HA 0.130 nan 4.420 nan 0.000 0.268 193 P C 0.778 178.029 177.300 -0.082 0.000 1.204 193 P CA -0.425 62.635 63.100 -0.066 0.000 0.768 193 P CB 0.457 32.121 31.700 -0.060 0.000 0.842 194 L N 3.794 124.977 121.223 -0.068 0.000 2.051 194 L HA -0.238 4.103 4.340 0.001 0.000 0.214 194 L C 2.470 179.302 176.870 -0.064 0.000 1.076 194 L CA 1.918 56.718 54.840 -0.067 0.000 0.758 194 L CB -0.899 41.128 42.059 -0.052 0.000 0.890 194 L HN 0.450 nan 8.230 nan 0.000 0.433 195 R N -1.183 119.283 120.500 -0.057 0.000 2.152 195 R HA -0.139 4.201 4.340 0.001 0.000 0.232 195 R C 1.179 177.439 176.300 -0.066 0.000 1.117 195 R CA 1.588 57.658 56.100 -0.051 0.000 0.981 195 R CB -0.772 29.502 30.300 -0.042 0.000 0.870 195 R HN 0.312 nan 8.270 nan 0.000 0.451 196 D N 1.214 121.557 120.400 -0.096 0.000 2.323 196 D HA 0.039 4.680 4.640 0.001 0.000 0.209 196 D C 2.007 178.192 176.300 -0.192 0.000 0.973 196 D CA 0.436 54.356 54.000 -0.133 0.000 0.874 196 D CB -0.045 40.662 40.800 -0.154 0.000 0.930 196 D HN 0.178 nan 8.370 nan 0.000 0.521 197 L N 0.746 121.859 121.223 -0.183 0.000 2.081 197 L HA -0.216 4.125 4.340 0.001 0.000 0.212 197 L C 2.335 179.185 176.870 -0.034 0.000 1.080 197 L CA 1.271 56.001 54.840 -0.185 0.000 0.754 197 L CB -0.517 41.547 42.059 0.008 0.000 0.893 197 L HN 0.037 nan 8.230 nan 0.000 0.433 198 A N -0.285 122.529 122.820 -0.008 0.000 2.070 198 A HA -0.164 4.156 4.320 0.001 0.000 0.220 198 A C 2.233 179.834 177.584 0.029 0.000 1.159 198 A CA 1.953 54.009 52.037 0.030 0.000 0.656 198 A CB -0.647 18.357 19.000 0.007 0.000 0.800 198 A HN 0.552 nan 8.150 nan 0.000 0.453 199 T N -3.849 110.686 114.554 -0.031 0.000 3.040 199 T HA 0.315 4.666 4.350 0.001 0.000 0.250 199 T C 0.725 175.402 174.700 -0.038 0.000 1.058 199 T CA -0.335 61.752 62.100 -0.021 0.000 0.988 199 T CB -0.288 68.554 68.868 -0.043 0.000 0.993 199 T HN 0.124 nan 8.240 nan 0.000 0.519 200 M N 4.094 123.610 119.600 -0.141 0.000 2.250 200 M HA 0.207 4.688 4.480 0.001 0.000 0.337 200 M C 0.875 177.246 176.300 0.118 0.000 1.161 200 M CA 0.416 55.591 55.300 -0.208 0.000 1.088 200 M CB 0.171 32.296 32.600 -0.792 0.000 1.639 200 M HN 0.469 nan 8.290 nan 0.000 0.447 201 T N -0.040 114.593 114.554 0.132 0.000 2.944 201 T HA 0.452 4.802 4.350 0.001 0.000 0.284 201 T C -2.128 172.688 174.700 0.192 0.000 1.010 201 T CA -1.826 60.363 62.100 0.148 0.000 1.025 201 T CB 1.500 70.391 68.868 0.039 0.000 1.079 201 T HN 0.311 nan 8.240 nan 0.000 0.516 202 P HA -0.096 nan 4.420 nan 0.000 0.215 202 P C 1.035 178.345 177.300 0.017 0.000 1.157 202 P CA 1.111 64.068 63.100 -0.237 0.000 0.874 202 P CB -0.021 31.428 31.700 -0.417 0.000 0.790 203 D N -0.924 119.474 120.400 -0.003 0.000 2.149 203 D HA -0.176 4.464 4.640 0.001 0.000 0.198 203 D C 2.060 178.392 176.300 0.054 0.000 0.990 203 D CA 1.191 55.202 54.000 0.017 0.000 0.839 203 D CB -0.531 40.270 40.800 0.002 0.000 0.948 203 D HN 0.339 nan 8.370 nan 0.000 0.460 204 Q N -0.058 119.809 119.800 0.111 0.000 2.123 204 Q HA 0.040 4.380 4.340 0.001 0.000 0.199 204 Q C 2.140 178.234 176.000 0.157 0.000 0.966 204 Q CA 1.126 57.031 55.803 0.171 0.000 0.845 204 Q CB -0.009 28.869 28.738 0.233 0.000 0.907 204 Q HN 0.210 nan 8.270 nan 0.000 0.439 205 A N -0.008 122.950 122.820 0.230 0.000 2.014 205 A HA -0.121 4.199 4.320 0.001 0.000 0.218 205 A C 1.942 179.475 177.584 -0.084 0.000 1.163 205 A CA 0.788 52.815 52.037 -0.017 0.000 0.652 205 A CB -0.392 18.849 19.000 0.403 0.000 0.808 205 A HN 0.450 nan 8.150 nan 0.000 0.449 206 C N -0.128 119.179 119.300 0.011 0.000 2.613 206 C HA 0.194 4.654 4.460 0.001 0.000 0.273 206 C C 1.174 176.140 174.990 -0.040 0.000 1.304 206 C CA -0.476 58.540 59.018 -0.003 0.000 1.702 206 C CB -1.704 26.049 27.740 0.023 0.000 1.792 206 C HN 0.372 nan 8.230 nan 0.000 0.588 207 R N 1.521 121.970 120.500 -0.085 0.000 2.891 207 R HA 0.084 4.425 4.340 0.001 0.000 0.248 207 R C 0.280 176.488 176.300 -0.154 0.000 1.439 207 R CA -0.123 55.924 56.100 -0.088 0.000 1.288 207 R CB -0.383 29.870 30.300 -0.078 0.000 1.212 207 R HN 0.559 nan 8.270 nan 0.000 0.605 208 H N 3.787 122.723 119.070 -0.223 0.000 3.107 208 H HA -0.006 4.550 4.556 0.001 0.000 0.301 208 H C -1.484 173.644 175.328 -0.332 0.000 0.981 208 H CA -1.285 54.562 56.048 -0.335 0.000 1.443 208 H CB 1.142 30.635 29.762 -0.448 0.000 1.479 208 H HN 0.270 nan 8.280 nan 0.000 0.564 209 P HA -0.238 nan 4.420 nan 0.000 0.219 209 P C 0.795 177.948 177.300 -0.245 0.000 1.161 209 P CA 1.737 64.579 63.100 -0.429 0.000 0.909 209 P CB 0.467 31.863 31.700 -0.507 0.000 0.793 210 N N -3.044 115.517 118.700 -0.231 0.000 2.571 210 N HA 0.073 4.814 4.740 0.001 0.000 0.195 210 N C 0.534 176.187 175.510 0.238 0.000 1.040 210 N CA 0.589 53.676 53.050 0.061 0.000 0.890 210 N CB 0.095 38.742 38.487 0.266 0.000 1.233 210 N HN 0.319 nan 8.380 nan 0.000 0.435 211 W N 0.583 122.012 121.300 0.216 0.000 2.992 211 W HA 0.706 5.366 4.660 0.001 0.000 0.342 211 W C -0.727 175.813 176.519 0.034 0.000 1.176 211 W CA -0.866 56.522 57.345 0.071 0.000 1.118 211 W CB 0.304 29.759 29.460 -0.008 0.000 1.457 211 W HN -0.375 nan 8.180 nan 0.000 0.573 212 S N 2.075 117.866 115.700 0.151 0.000 2.610 212 S HA 0.760 5.230 4.470 0.001 0.000 0.273 212 S C -0.069 174.560 174.600 0.049 0.000 1.274 212 S CA -0.403 57.816 58.200 0.031 0.000 1.023 212 S CB 0.589 63.827 63.200 0.062 0.000 0.962 212 S HN 0.590 nan 8.310 nan 0.000 0.523 213 M N -0.106 119.468 119.600 -0.043 0.000 3.147 213 M HA 0.631 5.111 4.480 0.001 0.000 0.276 213 M C -0.067 176.225 176.300 -0.013 0.000 1.211 213 M CA -1.194 54.097 55.300 -0.015 0.000 0.820 213 M CB 0.360 32.913 32.600 -0.078 0.000 1.621 213 M HN 0.596 nan 8.290 nan 0.000 0.507 214 G N 0.499 109.303 108.800 0.007 0.000 2.670 214 G HA2 0.177 4.137 3.960 0.001 0.000 0.233 214 G HA3 0.177 4.137 3.960 0.001 0.000 0.233 214 G C 0.160 175.072 174.900 0.021 0.000 1.251 214 G CA -0.218 44.892 45.100 0.017 0.000 0.849 214 G HN 0.823 nan 8.290 nan 0.000 0.588 215 R N 0.203 120.721 120.500 0.030 0.000 2.073 215 R HA -0.030 4.311 4.340 0.001 0.000 0.229 215 R C 2.575 178.920 176.300 0.075 0.000 1.120 215 R CA 1.058 57.185 56.100 0.046 0.000 0.967 215 R CB -0.174 30.148 30.300 0.037 0.000 0.862 215 R HN 0.459 nan 8.270 nan 0.000 0.436 216 K N 1.156 121.598 120.400 0.069 0.000 2.057 216 K HA -0.114 4.206 4.320 0.001 0.000 0.207 216 K C 1.875 178.523 176.600 0.081 0.000 1.049 216 K CA 1.268 57.606 56.287 0.085 0.000 0.931 216 K CB 0.038 32.577 32.500 0.066 0.000 0.714 216 K HN 0.100 nan 8.250 nan 0.000 0.440 217 I N 0.957 121.563 120.570 0.060 0.000 2.353 217 I HA -0.146 4.024 4.170 0.001 0.000 0.248 217 I C 2.217 178.373 176.117 0.064 0.000 1.119 217 I CA 0.852 62.186 61.300 0.056 0.000 1.417 217 I CB -1.171 36.851 38.000 0.037 0.000 1.078 217 I HN 0.037 nan 8.210 nan 0.000 0.421 218 S N 0.916 116.650 115.700 0.058 0.000 2.356 218 S HA -0.112 4.359 4.470 0.001 0.000 0.223 218 S C 2.280 176.919 174.600 0.064 0.000 1.032 218 S CA 1.112 59.354 58.200 0.069 0.000 1.005 218 S CB -0.298 62.925 63.200 0.038 0.000 0.867 218 S HN 0.233 nan 8.310 nan 0.000 0.449 219 V N 2.378 122.362 119.914 0.116 0.000 2.343 219 V HA -0.186 3.934 4.120 0.001 0.000 0.247 219 V C 2.046 178.230 176.094 0.149 0.000 1.051 219 V CA 1.817 64.231 62.300 0.191 0.000 1.036 219 V CB -0.723 31.274 31.823 0.289 0.000 0.654 219 V HN 0.366 nan 8.190 nan 0.000 0.451 220 D N -0.355 120.109 120.400 0.107 0.000 2.182 220 D HA -0.146 4.494 4.640 0.001 0.000 0.201 220 D C 2.387 178.731 176.300 0.074 0.000 0.986 220 D CA 1.707 55.756 54.000 0.081 0.000 0.847 220 D CB -0.181 40.660 40.800 0.069 0.000 0.942 220 D HN 0.462 nan 8.370 nan 0.000 0.467 221 S N -0.312 115.426 115.700 0.063 0.000 2.406 221 S HA -0.018 4.453 4.470 0.001 0.000 0.228 221 S C 1.985 176.589 174.600 0.006 0.000 1.020 221 S CA 1.103 59.315 58.200 0.020 0.000 0.965 221 S CB 0.001 63.209 63.200 0.014 0.000 0.798 221 S HN 0.206 nan 8.310 nan 0.000 0.488 222 A N 0.838 123.670 122.820 0.019 0.000 1.969 222 A HA -0.016 4.305 4.320 0.001 0.000 0.218 222 A C 2.360 180.175 177.584 0.384 0.000 1.169 222 A CA 2.015 54.070 52.037 0.031 0.000 0.635 222 A CB -1.199 17.704 19.000 -0.162 0.000 0.810 222 A HN 0.756 nan 8.150 nan 0.000 0.445 223 T N -5.802 108.947 114.554 0.325 0.000 3.057 223 T HA 0.268 4.618 4.350 0.001 0.000 0.254 223 T C 0.893 175.758 174.700 0.275 0.000 1.094 223 T CA 0.969 63.234 62.100 0.274 0.000 1.088 223 T CB -0.035 68.847 68.868 0.023 0.000 0.934 223 T HN 0.617 nan 8.240 nan 0.000 0.497 224 M N -1.175 118.518 119.600 0.155 0.000 2.943 224 M HA -0.205 4.276 4.480 0.001 0.000 0.198 224 M C 0.946 177.258 176.300 0.021 0.000 0.606 224 M CA 0.956 56.258 55.300 0.004 0.000 0.744 224 M CB -1.609 30.885 32.600 -0.177 0.000 2.671 224 M HN 0.369 nan 8.290 nan 0.000 0.342 225 M N 0.551 120.179 119.600 0.045 0.000 2.279 225 M HA -0.078 4.403 4.480 0.001 0.000 0.264 225 M C 1.320 177.646 176.300 0.043 0.000 1.062 225 M CA 2.634 57.953 55.300 0.032 0.000 1.099 225 M CB -0.624 31.990 32.600 0.024 0.000 1.394 225 M HN 0.569 nan 8.290 nan 0.000 0.426 226 N N -0.360 118.367 118.700 0.045 0.000 2.018 226 N HA -0.261 4.479 4.740 0.001 0.000 0.196 226 N C 1.544 177.087 175.510 0.055 0.000 1.043 226 N CA 1.610 54.691 53.050 0.052 0.000 0.856 226 N CB -0.009 38.507 38.487 0.049 0.000 1.042 226 N HN 0.241 nan 8.380 nan 0.000 0.423 227 K N 0.160 120.581 120.400 0.034 0.000 2.155 227 K HA 0.048 4.369 4.320 0.001 0.000 0.203 227 K C 1.836 178.493 176.600 0.094 0.000 1.052 227 K CA 0.882 57.199 56.287 0.050 0.000 0.948 227 K CB -0.646 31.858 32.500 0.007 0.000 0.728 227 K HN 0.369 nan 8.250 nan 0.000 0.448 228 G N 0.521 109.355 108.800 0.058 0.000 2.418 228 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 228 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 228 G C 1.415 176.411 174.900 0.159 0.000 1.158 228 G CA 0.763 45.900 45.100 0.063 0.000 0.771 228 G HN 0.198 nan 8.290 nan 0.000 0.545 229 L N -0.098 121.205 121.223 0.135 0.000 2.093 229 L HA -0.016 4.325 4.340 0.001 0.000 0.208 229 L C 2.846 179.842 176.870 0.211 0.000 1.085 229 L CA 1.134 56.070 54.840 0.160 0.000 0.755 229 L CB -0.378 41.752 42.059 0.118 0.000 0.904 229 L HN 0.267 nan 8.230 nan 0.000 0.435 230 E N -0.840 119.483 120.200 0.205 0.000 2.150 230 E HA -0.255 4.096 4.350 0.001 0.000 0.193 230 E C 1.949 178.756 176.600 0.344 0.000 0.985 230 E CA 1.136 57.700 56.400 0.274 0.000 0.814 230 E CB -0.119 29.630 29.700 0.081 0.000 0.752 230 E HN 0.446 nan 8.360 nan 0.000 0.466 231 Y N 1.165 121.535 120.300 0.117 0.000 2.145 231 Y HA -0.228 4.322 4.550 0.001 0.000 0.286 231 Y C 1.879 177.758 175.900 -0.033 0.000 1.145 231 Y CA 1.535 59.659 58.100 0.040 0.000 1.148 231 Y CB -0.113 38.340 38.460 -0.012 0.000 0.981 231 Y HN -0.059 nan 8.280 nan 0.000 0.507 232 I N 0.504 121.173 120.570 0.164 0.000 2.163 232 I HA -0.318 3.852 4.170 0.001 0.000 0.243 232 I C 2.266 178.425 176.117 0.071 0.000 1.085 232 I CA 1.961 63.329 61.300 0.113 0.000 1.347 232 I CB -0.462 37.749 38.000 0.353 0.000 1.044 232 I HN 0.340 nan 8.210 nan 0.000 0.408 233 E N 1.004 121.292 120.200 0.146 0.000 2.051 233 E HA -0.231 4.119 4.350 0.001 0.000 0.192 233 E C 2.361 178.879 176.600 -0.137 0.000 0.991 233 E CA 1.353 57.793 56.400 0.067 0.000 0.799 233 E CB -0.293 29.425 29.700 0.030 0.000 0.748 233 E HN 0.527 nan 8.360 nan 0.000 0.449 234 A N 1.721 124.484 122.820 -0.096 0.000 1.908 234 A HA -0.235 4.085 4.320 0.001 0.000 0.218 234 A C 2.101 179.635 177.584 -0.083 0.000 1.181 234 A CA 1.517 53.549 52.037 -0.008 0.000 0.627 234 A CB -0.480 18.681 19.000 0.269 0.000 0.818 234 A HN 0.092 nan 8.150 nan 0.000 0.445 235 R N -1.840 118.440 120.500 -0.366 0.000 2.081 235 R HA -0.199 4.141 4.340 0.001 0.000 0.235 235 R C 2.129 178.289 176.300 -0.235 0.000 1.131 235 R CA 1.746 57.535 56.100 -0.517 0.000 0.960 235 R CB -0.373 29.168 30.300 -1.264 0.000 0.856 235 R HN 0.798 nan 8.270 nan 0.000 0.436 236 W N 0.447 121.708 121.300 -0.065 0.000 2.378 236 W HA -0.160 4.500 4.660 0.001 0.000 0.313 236 W C 2.107 178.546 176.519 -0.134 0.000 1.197 236 W CA -0.250 57.095 57.345 0.001 0.000 1.304 236 W CB -0.350 29.128 29.460 0.031 0.000 1.148 236 W HN 0.066 nan 8.180 nan 0.000 0.494 237 L N -0.605 120.571 121.223 -0.078 0.000 2.042 237 L HA -0.143 4.198 4.340 0.001 0.000 0.210 237 L C 1.380 177.952 176.870 -0.496 0.000 1.076 237 L CA 1.950 56.512 54.840 -0.463 0.000 0.749 237 L CB -0.876 40.580 42.059 -1.006 0.000 0.893 237 L HN -0.034 nan 8.230 nan 0.000 0.432 238 F N -1.496 118.469 119.950 0.025 0.000 2.653 238 F HA 0.271 4.798 4.527 0.001 0.000 0.304 238 F C 0.998 176.803 175.800 0.008 0.000 1.092 238 F CA -0.158 57.853 58.000 0.018 0.000 1.279 238 F CB -0.454 38.536 39.000 -0.017 0.000 1.044 238 F HN 0.097 nan 8.300 nan 0.000 0.564 239 N N 1.532 120.313 118.700 0.135 0.000 2.725 239 N HA -0.215 4.526 4.740 0.001 0.000 0.251 239 N C -0.499 175.026 175.510 0.024 0.000 1.031 239 N CA 0.549 53.656 53.050 0.094 0.000 0.720 239 N CB -0.751 37.800 38.487 0.106 0.000 0.930 239 N HN 0.369 nan 8.380 nan 0.000 0.543 240 A N 0.102 122.898 122.820 -0.040 0.000 2.301 240 A HA 0.672 4.993 4.320 0.001 0.000 0.312 240 A C 0.731 178.195 177.584 -0.199 0.000 1.182 240 A CA 0.109 52.083 52.037 -0.104 0.000 0.826 240 A CB 0.793 19.727 19.000 -0.111 0.000 1.134 240 A HN 0.732 nan 8.150 nan 0.000 0.501 241 S N 1.432 117.048 115.700 -0.140 0.000 2.686 241 S HA 0.559 5.029 4.470 0.001 0.000 0.270 241 S C 1.385 175.895 174.600 -0.150 0.000 1.194 241 S CA -0.050 58.071 58.200 -0.132 0.000 0.990 241 S CB 0.982 64.145 63.200 -0.062 0.000 1.029 241 S HN 1.635 nan 8.310 nan 0.000 0.560 242 A N 1.454 124.219 122.820 -0.091 0.000 1.883 242 A HA -0.088 4.233 4.320 0.001 0.000 0.217 242 A C 2.409 179.995 177.584 0.003 0.000 1.186 242 A CA 2.309 54.335 52.037 -0.018 0.000 0.624 242 A CB -1.790 17.230 19.000 0.034 0.000 0.822 242 A HN 1.423 nan 8.150 nan 0.000 0.444 243 S N -0.971 114.723 115.700 -0.010 0.000 2.515 243 S HA -0.093 4.378 4.470 0.001 0.000 0.231 243 S C 1.387 175.971 174.600 -0.026 0.000 0.987 243 S CA 1.123 59.318 58.200 -0.008 0.000 0.936 243 S CB -0.275 62.919 63.200 -0.009 0.000 0.766 243 S HN 0.677 nan 8.310 nan 0.000 0.528 244 Q N 0.184 119.954 119.800 -0.051 0.000 2.246 244 Q HA 0.355 4.695 4.340 0.001 0.000 0.202 244 Q C -0.607 175.347 176.000 -0.077 0.000 0.883 244 Q CA 0.062 55.823 55.803 -0.070 0.000 0.952 244 Q CB 0.268 28.957 28.738 -0.083 0.000 1.078 244 Q HN 0.474 nan 8.270 nan 0.000 0.493 245 M N 0.698 120.274 119.600 -0.041 0.000 2.395 245 M HA 0.419 4.900 4.480 0.001 0.000 0.307 245 M C -0.954 175.387 176.300 0.069 0.000 1.091 245 M CA -0.149 55.151 55.300 -0.000 0.000 0.919 245 M CB 2.043 34.640 32.600 -0.005 0.000 1.662 245 M HN -0.028 nan 8.290 nan 0.000 0.440 246 E N 1.893 122.131 120.200 0.063 0.000 2.292 246 E HA 0.618 4.968 4.350 0.001 0.000 0.272 246 E C -1.103 175.547 176.600 0.083 0.000 0.881 246 E CA -0.933 55.503 56.400 0.059 0.000 0.754 246 E CB 3.197 32.901 29.700 0.008 0.000 1.201 246 E HN 0.513 nan 8.360 nan 0.000 0.425 247 V N 0.958 120.922 119.914 0.084 0.000 2.407 247 V HA 0.606 4.727 4.120 0.001 0.000 0.291 247 V C -0.620 175.507 176.094 0.055 0.000 1.018 247 V CA -0.740 61.609 62.300 0.082 0.000 0.842 247 V CB 0.768 32.641 31.823 0.084 0.000 0.996 247 V HN 0.542 nan 8.190 nan 0.000 0.426 248 L N 5.127 126.394 121.223 0.073 0.000 2.342 248 L HA 0.632 4.972 4.340 0.001 0.000 0.271 248 L C -0.374 176.572 176.870 0.127 0.000 1.008 248 L CA -0.775 54.127 54.840 0.104 0.000 0.818 248 L CB 2.456 44.601 42.059 0.144 0.000 1.296 248 L HN 0.569 nan 8.230 nan 0.000 0.427 249 I N 1.941 122.585 120.570 0.123 0.000 2.342 249 I HA 0.159 4.329 4.170 0.001 0.000 0.291 249 I C -0.727 175.497 176.117 0.179 0.000 1.010 249 I CA -0.256 61.100 61.300 0.093 0.000 1.308 249 I CB 0.820 38.844 38.000 0.040 0.000 1.400 249 I HN 0.520 nan 8.210 nan 0.000 0.488 250 H N 8.581 127.662 119.070 0.017 0.000 2.953 250 H HA 0.358 4.914 4.556 0.001 0.000 0.290 250 H C -2.429 172.848 175.328 -0.085 0.000 1.113 250 H CA -2.287 53.703 56.048 -0.097 0.000 1.454 250 H CB 1.511 31.274 29.762 0.002 0.000 1.525 250 H HN 0.218 nan 8.280 nan 0.000 0.505 251 P HA -0.177 nan 4.420 nan 0.000 0.216 251 P C 0.868 177.959 177.300 -0.348 0.000 1.153 251 P CA 1.331 64.273 63.100 -0.263 0.000 0.858 251 P CB 0.456 32.048 31.700 -0.181 0.000 0.789 252 Q N -1.318 118.139 119.800 -0.573 0.000 2.435 252 Q HA 0.088 4.429 4.340 0.001 0.000 0.207 252 Q C 0.882 176.704 176.000 -0.296 0.000 0.956 252 Q CA 0.571 56.133 55.803 -0.400 0.000 0.917 252 Q CB -0.774 27.775 28.738 -0.315 0.000 0.997 252 Q HN 0.003 nan 8.270 nan 0.000 0.497 253 S N -1.178 114.258 115.700 -0.441 0.000 3.533 253 S HA -0.165 4.305 4.470 0.001 0.000 0.347 253 S C 0.936 175.656 174.600 0.199 0.000 1.101 253 S CA 0.578 58.828 58.200 0.083 0.000 1.009 253 S CB -1.645 61.787 63.200 0.385 0.000 0.916 253 S HN 0.296 nan 8.310 nan 0.000 0.496 254 V N -0.169 119.855 119.914 0.183 0.000 2.500 254 V HA 0.131 4.251 4.120 0.001 0.000 0.243 254 V C 1.149 177.205 176.094 -0.064 0.000 1.039 254 V CA 1.129 63.475 62.300 0.078 0.000 1.053 254 V CB -0.066 31.808 31.823 0.085 0.000 0.695 254 V HN 0.580 nan 8.190 nan 0.000 0.463 255 I N 0.390 121.075 120.570 0.191 0.000 2.441 255 I HA 0.164 4.335 4.170 0.001 0.000 0.287 255 I C 1.193 177.390 176.117 0.134 0.000 1.049 255 I CA -0.170 61.135 61.300 0.007 0.000 1.381 255 I CB 0.976 38.927 38.000 -0.081 0.000 1.409 255 I HN 0.257 nan 8.210 nan 0.000 0.523 256 H N 3.295 122.436 119.070 0.119 0.000 2.562 256 H HA 0.360 4.917 4.556 0.001 0.000 0.267 256 H C 0.120 175.498 175.328 0.083 0.000 0.959 256 H CA -0.049 56.059 56.048 0.098 0.000 1.204 256 H CB 0.680 30.466 29.762 0.042 0.000 1.430 256 H HN 0.584 nan 8.280 nan 0.000 0.545 257 S N -1.081 114.720 115.700 0.169 0.000 2.708 257 S HA 0.340 4.810 4.470 0.001 0.000 0.274 257 S C -1.194 173.430 174.600 0.040 0.000 0.927 257 S CA -0.738 57.519 58.200 0.095 0.000 1.002 257 S CB 0.749 63.998 63.200 0.081 0.000 1.265 257 S HN 0.136 nan 8.310 nan 0.000 0.457 258 M N 1.112 120.709 119.600 -0.005 0.000 2.924 258 M HA 0.784 5.264 4.480 0.001 0.000 0.271 258 M C -1.422 174.826 176.300 -0.087 0.000 1.280 258 M CA -0.943 54.336 55.300 -0.035 0.000 0.813 258 M CB 1.911 34.483 32.600 -0.046 0.000 1.658 258 M HN 0.633 nan 8.290 nan 0.000 0.467 259 V N 0.587 120.443 119.914 -0.097 0.000 2.777 259 V HA 0.736 4.856 4.120 0.001 0.000 0.306 259 V C -1.619 174.363 176.094 -0.187 0.000 1.112 259 V CA -0.601 61.580 62.300 -0.198 0.000 0.917 259 V CB 2.227 33.861 31.823 -0.315 0.000 1.018 259 V HN 0.926 nan 8.190 nan 0.000 0.426 260 R N 4.472 124.843 120.500 -0.215 0.000 2.428 260 R HA 0.710 5.051 4.340 0.001 0.000 0.294 260 R C -1.394 174.763 176.300 -0.238 0.000 1.000 260 R CA -0.590 55.436 56.100 -0.122 0.000 0.960 260 R CB 1.092 31.346 30.300 -0.078 0.000 1.076 260 R HN 0.732 nan 8.270 nan 0.000 0.475 261 Y N 0.134 120.404 120.300 -0.050 0.000 2.534 261 Y HA 0.112 4.662 4.550 0.001 0.000 0.329 261 Y C 1.676 177.555 175.900 -0.035 0.000 1.154 261 Y CA -0.800 57.275 58.100 -0.041 0.000 1.192 261 Y CB 1.742 40.180 38.460 -0.037 0.000 1.275 261 Y HN 0.667 nan 8.280 nan 0.000 0.491 262 Q N 0.635 120.521 119.800 0.143 0.000 2.297 262 Q HA -0.202 4.139 4.340 0.001 0.000 0.208 262 Q C 0.434 176.466 176.000 0.054 0.000 0.981 262 Q CA 2.061 57.904 55.803 0.068 0.000 0.876 262 Q CB -0.029 28.743 28.738 0.056 0.000 0.921 262 Q HN 0.875 nan 8.270 nan 0.000 0.446 263 D N -2.498 117.943 120.400 0.067 0.000 2.328 263 D HA 0.138 4.778 4.640 0.001 0.000 0.221 263 D C 1.034 177.347 176.300 0.022 0.000 1.072 263 D CA 0.704 54.721 54.000 0.029 0.000 0.850 263 D CB 0.444 41.249 40.800 0.008 0.000 0.922 263 D HN 0.344 nan 8.370 nan 0.000 0.516 264 G N -0.558 108.265 108.800 0.038 0.000 2.254 264 G HA2 -0.261 3.700 3.960 0.001 0.000 0.225 264 G HA3 -0.261 3.700 3.960 0.001 0.000 0.225 264 G C 0.475 175.392 174.900 0.028 0.000 1.003 264 G CA 0.025 45.137 45.100 0.020 0.000 0.622 264 G HN 0.379 nan 8.290 nan 0.000 0.507 265 S N -0.211 115.516 115.700 0.044 0.000 2.568 265 S HA 0.488 4.958 4.470 0.001 0.000 0.282 265 S C 0.189 174.864 174.600 0.125 0.000 1.338 265 S CA 0.322 58.546 58.200 0.039 0.000 1.045 265 S CB 1.992 65.165 63.200 -0.045 0.000 0.873 265 S HN 0.929 nan 8.310 nan 0.000 0.516 266 V N 4.024 123.984 119.914 0.076 0.000 2.482 266 V HA 0.345 4.465 4.120 0.001 0.000 0.295 266 V C -0.906 175.231 176.094 0.073 0.000 1.026 266 V CA -0.714 61.635 62.300 0.081 0.000 0.856 266 V CB 1.494 33.309 31.823 -0.013 0.000 1.001 266 V HN 0.568 nan 8.190 nan 0.000 0.424 267 L N 4.339 125.648 121.223 0.142 0.000 2.307 267 L HA 0.908 5.248 4.340 0.001 0.000 0.282 267 L C 0.353 177.255 176.870 0.053 0.000 1.051 267 L CA 0.186 55.085 54.840 0.099 0.000 0.804 267 L CB 1.513 43.676 42.059 0.173 0.000 1.197 267 L HN 0.837 nan 8.230 nan 0.000 0.431 268 A N 2.963 125.802 122.820 0.033 0.000 2.515 268 A HA 0.761 5.081 4.320 0.001 0.000 0.296 268 A C -1.272 176.331 177.584 0.033 0.000 1.094 268 A CA -0.532 51.519 52.037 0.023 0.000 0.718 268 A CB 1.897 20.902 19.000 0.009 0.000 1.307 268 A HN 0.504 nan 8.150 nan 0.000 0.408 269 Q N 0.961 120.779 119.800 0.031 0.000 2.331 269 Q HA 0.643 4.983 4.340 0.001 0.000 0.267 269 Q C -2.043 173.929 176.000 -0.045 0.000 1.006 269 Q CA -0.389 55.432 55.803 0.031 0.000 0.818 269 Q CB 1.398 30.173 28.738 0.061 0.000 1.276 269 Q HN 0.629 nan 8.270 nan 0.000 0.450 270 L N 1.572 122.760 121.223 -0.060 0.000 2.301 270 L HA 0.965 5.306 4.340 0.001 0.000 0.264 270 L C 0.354 177.110 176.870 -0.189 0.000 1.016 270 L CA -0.324 54.395 54.840 -0.202 0.000 0.821 270 L CB 2.311 44.354 42.059 -0.025 0.000 1.346 270 L HN 0.795 nan 8.230 nan 0.000 0.429 271 G N -0.549 108.071 108.800 -0.299 0.000 2.315 271 G HA2 0.285 4.245 3.960 0.001 0.000 0.294 271 G HA3 0.285 4.245 3.960 0.001 0.000 0.294 271 G C -1.659 173.222 174.900 -0.031 0.000 1.300 271 G CA -0.788 44.257 45.100 -0.091 0.000 0.843 271 G HN 0.299 nan 8.290 nan 0.000 0.527 272 E N 0.629 120.828 120.200 -0.001 0.000 2.374 272 E HA 0.277 4.627 4.350 0.001 0.000 0.260 272 E C -1.840 174.745 176.600 -0.026 0.000 1.101 272 E CA -1.281 55.105 56.400 -0.024 0.000 0.907 272 E CB 1.474 31.146 29.700 -0.046 0.000 1.014 272 E HN 0.285 nan 8.360 nan 0.000 0.427 273 P HA 0.134 nan 4.420 nan 0.000 0.218 273 P C -0.779 176.256 177.300 -0.442 0.000 1.793 273 P CA 0.043 62.886 63.100 -0.428 0.000 0.941 273 P CB 0.016 31.402 31.700 -0.524 0.000 1.919 274 D N 1.324 121.556 120.400 -0.278 0.000 2.492 274 D HA 0.196 4.836 4.640 0.001 0.000 0.248 274 D C 1.274 177.455 176.300 -0.198 0.000 1.101 274 D CA -0.528 53.344 54.000 -0.212 0.000 0.840 274 D CB 1.432 42.161 40.800 -0.118 0.000 1.209 274 D HN -0.180 nan 8.370 nan 0.000 0.524 275 M N 2.740 122.223 119.600 -0.196 0.000 2.460 275 M HA -0.023 4.458 4.480 0.001 0.000 0.263 275 M C 1.615 177.854 176.300 -0.101 0.000 1.071 275 M CA 0.819 56.024 55.300 -0.158 0.000 1.096 275 M CB -0.395 32.121 32.600 -0.139 0.000 1.408 275 M HN 0.407 nan 8.290 nan 0.000 0.463 276 R N -0.879 119.572 120.500 -0.081 0.000 2.152 276 R HA -0.085 4.255 4.340 0.001 0.000 0.232 276 R C 2.103 178.380 176.300 -0.039 0.000 1.117 276 R CA 1.466 57.533 56.100 -0.055 0.000 0.981 276 R CB -0.466 29.809 30.300 -0.041 0.000 0.870 276 R HN 0.338 nan 8.270 nan 0.000 0.451 277 T N 1.503 116.035 114.554 -0.037 0.000 2.643 277 T HA -0.075 4.275 4.350 0.001 0.000 0.264 277 T C -1.019 173.703 174.700 0.037 0.000 1.045 277 T CA 1.370 63.472 62.100 0.005 0.000 1.155 277 T CB -0.875 67.999 68.868 0.011 0.000 0.863 277 T HN 0.250 nan 8.240 nan 0.000 0.420 278 P HA 0.028 nan 4.420 nan 0.000 0.218 278 P C 1.502 178.827 177.300 0.043 0.000 1.149 278 P CA 1.028 64.142 63.100 0.023 0.000 0.817 278 P CB -0.216 31.456 31.700 -0.045 0.000 0.785 279 I N 0.218 120.780 120.570 -0.012 0.000 2.202 279 I HA -0.193 3.978 4.170 0.001 0.000 0.242 279 I C 2.651 178.742 176.117 -0.043 0.000 1.091 279 I CA 1.403 62.676 61.300 -0.045 0.000 1.368 279 I CB -0.845 37.109 38.000 -0.076 0.000 1.058 279 I HN -0.093 nan 8.210 nan 0.000 0.410 280 A N 0.198 123.007 122.820 -0.018 0.000 1.940 280 A HA -0.318 4.002 4.320 0.001 0.000 0.219 280 A C 2.169 179.785 177.584 0.053 0.000 1.176 280 A CA 2.234 54.267 52.037 -0.007 0.000 0.631 280 A CB -1.060 17.952 19.000 0.020 0.000 0.814 280 A HN 0.585 nan 8.150 nan 0.000 0.446 281 H N 0.595 119.685 119.070 0.032 0.000 2.319 281 H HA -0.141 4.416 4.556 0.001 0.000 0.299 281 H C 2.331 177.723 175.328 0.107 0.000 1.092 281 H CA 3.069 59.172 56.048 0.091 0.000 1.302 281 H CB -0.382 29.434 29.762 0.090 0.000 1.373 281 H HN 0.504 nan 8.280 nan 0.000 0.497 282 T N -1.977 112.557 114.554 -0.034 0.000 2.867 282 T HA -0.145 4.205 4.350 0.001 0.000 0.268 282 T C 2.168 176.839 174.700 -0.048 0.000 1.057 282 T CA 1.476 63.504 62.100 -0.120 0.000 1.136 282 T CB -0.334 68.462 68.868 -0.119 0.000 0.874 282 T HN 0.341 nan 8.240 nan 0.000 0.466 283 M N 1.114 120.684 119.600 -0.049 0.000 2.175 283 M HA 0.141 4.621 4.480 0.001 0.000 0.264 283 M C 2.740 179.163 176.300 0.205 0.000 1.063 283 M CA 1.774 57.059 55.300 -0.025 0.000 1.119 283 M CB -0.294 32.100 32.600 -0.343 0.000 1.377 283 M HN 0.494 nan 8.290 nan 0.000 0.415 284 A N -1.260 121.659 122.820 0.164 0.000 2.147 284 A HA -0.020 4.300 4.320 0.001 0.000 0.211 284 A C 0.409 178.042 177.584 0.082 0.000 1.160 284 A CA -0.462 51.672 52.037 0.163 0.000 0.781 284 A CB -0.543 18.529 19.000 0.119 0.000 0.842 284 A HN 0.613 nan 8.150 nan 0.000 0.475 285 W N 2.610 123.815 121.300 -0.158 0.000 2.480 285 W HA 0.061 4.721 4.660 0.001 0.000 0.337 285 W C -1.486 175.004 176.519 -0.049 0.000 1.201 285 W CA -0.106 57.144 57.345 -0.158 0.000 1.309 285 W CB 0.699 30.029 29.460 -0.216 0.000 1.168 285 W HN 0.133 nan 8.180 nan 0.000 0.566 286 P HA -0.042 nan 4.420 nan 0.000 0.249 286 P C -0.403 176.731 177.300 -0.277 0.000 1.241 286 P CA 0.720 63.260 63.100 -0.932 0.000 0.781 286 P CB 0.134 31.266 31.700 -0.948 0.000 1.088 287 N N 0.688 119.292 118.700 -0.160 0.000 2.643 287 N HA 0.333 5.073 4.740 0.001 0.000 0.305 287 N C 0.284 175.791 175.510 -0.005 0.000 1.283 287 N CA -0.483 52.525 53.050 -0.072 0.000 0.946 287 N CB 1.036 39.464 38.487 -0.098 0.000 1.149 287 N HN -0.101 nan 8.380 nan 0.000 0.600 288 R N 0.020 120.524 120.500 0.008 0.000 2.807 288 R HA 0.666 5.007 4.340 0.001 0.000 0.276 288 R C -0.951 175.369 176.300 0.033 0.000 0.979 288 R CA -0.770 55.360 56.100 0.050 0.000 0.928 288 R CB 1.769 32.115 30.300 0.076 0.000 1.191 288 R HN 0.300 nan 8.270 nan 0.000 0.471 289 V N 0.993 120.951 119.914 0.074 0.000 3.159 289 V HA 0.330 4.450 4.120 0.001 0.000 0.308 289 V C -0.594 175.557 176.094 0.095 0.000 1.190 289 V CA -0.959 61.401 62.300 0.100 0.000 1.037 289 V CB 2.944 34.880 31.823 0.189 0.000 1.060 289 V HN 0.658 nan 8.190 nan 0.000 0.437 290 N N 1.133 119.894 118.700 0.102 0.000 2.513 290 N HA 0.122 4.863 4.740 0.001 0.000 0.268 290 N C 0.761 176.242 175.510 -0.047 0.000 1.180 290 N CA 0.884 53.949 53.050 0.025 0.000 0.948 290 N CB 1.708 40.216 38.487 0.035 0.000 1.083 290 N HN 0.825 nan 8.380 nan 0.000 0.455 291 S N 1.249 116.870 115.700 -0.131 0.000 2.520 291 S HA 0.218 4.689 4.470 0.001 0.000 0.219 291 S C 1.172 175.546 174.600 -0.376 0.000 1.028 291 S CA 0.544 58.642 58.200 -0.170 0.000 0.921 291 S CB 0.404 63.563 63.200 -0.068 0.000 0.844 291 S HN 0.792 nan 8.310 nan 0.000 0.495 292 G N 0.833 109.373 108.800 -0.433 0.000 2.176 292 G HA2 -0.219 3.742 3.960 0.001 0.000 0.253 292 G HA3 -0.219 3.742 3.960 0.001 0.000 0.253 292 G C 0.018 174.846 174.900 -0.120 0.000 0.979 292 G CA 0.023 44.883 45.100 -0.400 0.000 0.641 292 G HN 0.703 nan 8.290 nan 0.000 0.530 293 V N 2.175 122.033 119.914 -0.093 0.000 2.530 293 V HA 0.342 4.463 4.120 0.001 0.000 0.282 293 V C 0.911 176.990 176.094 -0.025 0.000 1.048 293 V CA -0.736 61.538 62.300 -0.044 0.000 0.997 293 V CB 1.502 33.301 31.823 -0.039 0.000 0.987 293 V HN 0.219 nan 8.190 nan 0.000 0.477 294 K N 6.334 126.725 120.400 -0.015 0.000 2.451 294 K HA 0.182 4.502 4.320 0.001 0.000 0.280 294 K C -2.132 174.463 176.600 -0.008 0.000 1.020 294 K CA -1.292 54.992 56.287 -0.006 0.000 1.008 294 K CB 0.424 32.921 32.500 -0.005 0.000 0.917 294 K HN 0.461 nan 8.250 nan 0.000 0.478 295 P HA 0.015 nan 4.420 nan 0.000 0.271 295 P C -0.378 176.913 177.300 -0.015 0.000 1.216 295 P CA -0.591 62.516 63.100 0.012 0.000 0.776 295 P CB 0.370 32.092 31.700 0.036 0.000 0.881 296 L N 0.466 121.655 121.223 -0.057 0.000 2.426 296 L HA 0.452 4.793 4.340 0.001 0.000 0.271 296 L C 0.186 176.966 176.870 -0.150 0.000 1.169 296 L CA -0.122 54.627 54.840 -0.153 0.000 0.836 296 L CB -1.081 40.798 42.059 -0.299 0.000 1.112 296 L HN 0.221 nan 8.230 nan 0.000 0.465 297 D N 1.774 122.097 120.400 -0.128 0.000 2.396 297 D HA 0.204 4.844 4.640 0.001 0.000 0.225 297 D C 0.566 176.820 176.300 -0.077 0.000 1.121 297 D CA -0.315 53.665 54.000 -0.033 0.000 0.853 297 D CB 0.253 41.051 40.800 -0.003 0.000 1.043 297 D HN 0.464 nan 8.370 nan 0.000 0.500 298 F N 1.458 121.416 119.950 0.014 0.000 2.546 298 F HA -0.082 4.446 4.527 0.001 0.000 0.298 298 F C 2.333 178.142 175.800 0.016 0.000 1.120 298 F CA 0.341 58.350 58.000 0.015 0.000 1.456 298 F CB 0.093 39.101 39.000 0.014 0.000 1.088 298 F HN 0.457 nan 8.300 nan 0.000 0.572 299 C N -0.620 118.771 119.300 0.151 0.000 2.696 299 C HA 0.062 4.522 4.460 0.001 0.000 0.264 299 C C 1.718 176.740 174.990 0.053 0.000 1.288 299 C CA 0.063 59.139 59.018 0.097 0.000 1.717 299 C CB -0.900 26.888 27.740 0.080 0.000 1.893 299 C HN 0.242 nan 8.230 nan 0.000 0.577 300 K N 0.309 120.726 120.400 0.028 0.000 2.593 300 K HA 0.282 4.602 4.320 0.001 0.000 0.208 300 K C -0.681 175.913 176.600 -0.009 0.000 1.051 300 K CA -0.211 56.080 56.287 0.008 0.000 1.111 300 K CB 0.397 32.898 32.500 0.001 0.000 0.849 300 K HN 0.189 nan 8.250 nan 0.000 0.479 301 L N 0.558 121.778 121.223 -0.005 0.000 2.358 301 L HA 0.328 4.669 4.340 0.001 0.000 0.268 301 L C 0.664 177.537 176.870 0.005 0.000 1.032 301 L CA -0.560 54.271 54.840 -0.015 0.000 0.805 301 L CB 1.407 43.449 42.059 -0.028 0.000 1.253 301 L HN 0.033 nan 8.230 nan 0.000 0.452 302 S N -0.250 115.448 115.700 -0.004 0.000 2.654 302 S HA 0.794 5.265 4.470 0.001 0.000 0.283 302 S C -0.055 174.548 174.600 0.004 0.000 1.180 302 S CA -0.702 57.496 58.200 -0.003 0.000 1.021 302 S CB 1.250 64.438 63.200 -0.020 0.000 1.018 302 S HN 0.819 nan 8.310 nan 0.000 0.532 303 A N 2.119 124.944 122.820 0.008 0.000 2.584 303 A HA 0.273 4.594 4.320 0.001 0.000 0.239 303 A C 0.267 177.851 177.584 -0.001 0.000 1.043 303 A CA -0.129 51.918 52.037 0.018 0.000 0.756 303 A CB -0.728 18.281 19.000 0.014 0.000 0.963 303 A HN 0.795 nan 8.150 nan 0.000 0.511 304 L N 3.300 124.539 121.223 0.026 0.000 2.305 304 L HA 0.481 4.821 4.340 0.001 0.000 0.281 304 L C 0.867 177.646 176.870 -0.151 0.000 1.085 304 L CA -0.218 54.624 54.840 0.004 0.000 0.813 304 L CB 0.801 42.922 42.059 0.102 0.000 1.157 304 L HN 0.931 nan 8.230 nan 0.000 0.436 305 T N -0.942 113.416 114.554 -0.327 0.000 2.887 305 T HA 0.781 5.131 4.350 0.001 0.000 0.292 305 T C -0.731 173.522 174.700 -0.746 0.000 1.087 305 T CA -0.696 61.184 62.100 -0.366 0.000 1.009 305 T CB 1.932 70.729 68.868 -0.118 0.000 1.203 305 T HN 0.200 nan 8.240 nan 0.000 0.518 306 F N -0.394 119.621 119.950 0.109 0.000 2.626 306 F HA 0.879 5.406 4.527 0.000 0.000 0.311 306 F C 0.047 175.879 175.800 0.053 0.000 1.088 306 F CA -0.888 57.164 58.000 0.088 0.000 0.949 306 F CB 2.362 41.386 39.000 0.039 0.000 1.322 306 F HN 1.114 nan 8.300 nan 0.000 0.461 307 A N 0.672 123.627 122.820 0.225 0.000 2.594 307 A HA 0.801 5.121 4.320 0.001 0.000 0.296 307 A C -1.675 175.966 177.584 0.095 0.000 1.056 307 A CA -0.529 51.584 52.037 0.127 0.000 0.693 307 A CB 0.760 19.813 19.000 0.088 0.000 1.278 307 A HN 1.310 nan 8.150 nan 0.000 0.408 308 A N 2.565 125.415 122.820 0.050 0.000 2.354 308 A HA 0.736 5.057 4.320 0.001 0.000 0.269 308 A C -2.127 175.454 177.584 -0.005 0.000 1.109 308 A CA -1.242 50.798 52.037 0.005 0.000 0.800 308 A CB -0.380 18.599 19.000 -0.034 0.000 1.045 308 A HN 0.616 nan 8.150 nan 0.000 0.489 309 P HA 0.158 nan 4.420 nan 0.000 0.276 309 P C -1.134 176.129 177.300 -0.062 0.000 1.235 309 P CA -0.116 62.998 63.100 0.025 0.000 0.772 309 P CB 0.969 32.655 31.700 -0.024 0.000 0.871 310 D N 2.087 122.551 120.400 0.107 0.000 2.295 310 D HA 0.045 4.686 4.640 0.001 0.000 0.248 310 D C 0.633 177.012 176.300 0.132 0.000 1.154 310 D CA -0.456 53.542 54.000 -0.003 0.000 0.857 310 D CB 0.208 41.018 40.800 0.017 0.000 1.117 310 D HN 0.325 nan 8.370 nan 0.000 0.468 311 Y N 1.648 122.003 120.300 0.093 0.000 2.497 311 Y HA -0.129 4.422 4.550 0.001 0.000 0.292 311 Y C 1.529 177.447 175.900 0.031 0.000 1.137 311 Y CA -0.071 58.074 58.100 0.074 0.000 1.285 311 Y CB 0.364 38.842 38.460 0.030 0.000 0.991 311 Y HN 0.397 nan 8.280 nan 0.000 0.556 312 D N 0.079 120.561 120.400 0.135 0.000 2.149 312 D HA -0.129 4.511 4.640 0.001 0.000 0.201 312 D C 2.077 178.370 176.300 -0.011 0.000 0.972 312 D CA 0.952 54.982 54.000 0.049 0.000 0.835 312 D CB -0.180 40.629 40.800 0.015 0.000 0.966 312 D HN 0.279 nan 8.370 nan 0.000 0.476 313 R N -0.573 119.883 120.500 -0.072 0.000 2.093 313 R HA -0.057 4.284 4.340 0.001 0.000 0.224 313 R C 0.240 176.303 176.300 -0.395 0.000 1.101 313 R CA 0.758 56.680 56.100 -0.297 0.000 0.979 313 R CB 0.137 30.139 30.300 -0.497 0.000 0.877 313 R HN 0.155 nan 8.270 nan 0.000 0.441 314 Y N 0.451 120.822 120.300 0.118 0.000 2.638 314 Y HA 0.343 4.893 4.550 0.001 0.000 0.367 314 Y C -1.821 174.123 175.900 0.073 0.000 1.001 314 Y CA -2.327 55.836 58.100 0.105 0.000 1.133 314 Y CB 1.528 40.064 38.460 0.126 0.000 1.199 314 Y HN 0.127 nan 8.280 nan 0.000 0.642 315 P HA -0.191 nan 4.420 nan 0.000 0.219 315 P C 1.259 178.543 177.300 -0.027 0.000 1.146 315 P CA 1.350 64.463 63.100 0.023 0.000 0.808 315 P CB 0.351 32.040 31.700 -0.019 0.000 0.779 316 C N -0.428 118.872 119.300 0.000 0.000 2.422 316 C HA -0.080 4.381 4.460 0.001 0.000 0.279 316 C C 2.908 177.871 174.990 -0.045 0.000 1.305 316 C CA 0.329 59.331 59.018 -0.027 0.000 1.757 316 C CB -1.930 25.802 27.740 -0.013 0.000 1.962 316 C HN 0.219 nan 8.230 nan 0.000 0.499 317 L N 0.856 122.069 121.223 -0.018 0.000 1.994 317 L HA -0.205 4.135 4.340 0.001 0.000 0.208 317 L C 2.699 179.407 176.870 -0.271 0.000 1.071 317 L CA 1.957 56.745 54.840 -0.087 0.000 0.745 317 L CB -0.648 41.425 42.059 0.022 0.000 0.892 317 L HN 0.395 nan 8.230 nan 0.000 0.431 318 K N -0.368 119.779 120.400 -0.422 0.000 2.057 318 K HA -0.252 4.068 4.320 0.001 0.000 0.207 318 K C 2.135 178.539 176.600 -0.327 0.000 1.049 318 K CA 1.344 57.255 56.287 -0.628 0.000 0.931 318 K CB -0.108 31.935 32.500 -0.761 0.000 0.714 318 K HN 0.146 nan 8.250 nan 0.000 0.440 319 L N 1.131 122.233 121.223 -0.202 0.000 2.042 319 L HA -0.135 4.205 4.340 0.001 0.000 0.210 319 L C 2.262 179.083 176.870 -0.081 0.000 1.076 319 L CA 2.096 56.866 54.840 -0.116 0.000 0.749 319 L CB -0.855 41.157 42.059 -0.078 0.000 0.893 319 L HN 0.276 nan 8.230 nan 0.000 0.432 320 A N -0.976 121.795 122.820 -0.082 0.000 1.877 320 A HA -0.262 4.058 4.320 0.001 0.000 0.216 320 A C 2.286 179.872 177.584 0.004 0.000 1.186 320 A CA 2.177 54.208 52.037 -0.010 0.000 0.620 320 A CB -0.557 18.444 19.000 0.002 0.000 0.822 320 A HN 0.492 nan 8.150 nan 0.000 0.443 321 M N -0.681 118.801 119.600 -0.196 0.000 2.149 321 M HA -0.218 4.263 4.480 0.001 0.000 0.261 321 M C 2.018 178.319 176.300 0.002 0.000 1.064 321 M CA 1.932 57.091 55.300 -0.235 0.000 1.102 321 M CB -0.551 31.727 32.600 -0.536 0.000 1.369 321 M HN 0.520 nan 8.290 nan 0.000 0.408 322 E N 0.387 120.558 120.200 -0.047 0.000 2.072 322 E HA -0.099 4.251 4.350 0.001 0.000 0.190 322 E C 2.164 178.794 176.600 0.050 0.000 0.982 322 E CA 1.073 57.472 56.400 -0.003 0.000 0.803 322 E CB -0.203 29.470 29.700 -0.045 0.000 0.755 322 E HN 0.512 nan 8.360 nan 0.000 0.453 323 A N 1.250 124.103 122.820 0.054 0.000 1.940 323 A HA -0.214 4.107 4.320 0.001 0.000 0.219 323 A C 1.973 179.611 177.584 0.091 0.000 1.176 323 A CA 1.143 53.217 52.037 0.061 0.000 0.631 323 A CB -0.796 18.241 19.000 0.062 0.000 0.814 323 A HN 0.309 nan 8.150 nan 0.000 0.446 324 F N 0.901 120.870 119.950 0.032 0.000 2.126 324 F HA -0.184 4.344 4.527 0.001 0.000 0.299 324 F C 2.250 178.041 175.800 -0.016 0.000 1.096 324 F CA 2.112 60.118 58.000 0.010 0.000 1.255 324 F CB 0.006 39.013 39.000 0.012 0.000 0.997 324 F HN 0.211 nan 8.300 nan 0.000 0.479 325 E N -0.014 120.291 120.200 0.175 0.000 2.265 325 E HA -0.184 4.166 4.350 0.001 0.000 0.196 325 E C 1.919 178.511 176.600 -0.014 0.000 0.996 325 E CA 0.829 57.278 56.400 0.082 0.000 0.832 325 E CB -0.399 29.357 29.700 0.093 0.000 0.756 325 E HN 0.585 nan 8.360 nan 0.000 0.491 326 Q N -0.227 119.559 119.800 -0.023 0.000 2.403 326 Q HA 0.200 4.540 4.340 0.001 0.000 0.203 326 Q C 0.940 176.907 176.000 -0.056 0.000 0.932 326 Q CA 0.617 56.402 55.803 -0.030 0.000 0.945 326 Q CB 0.840 29.571 28.738 -0.012 0.000 1.045 326 Q HN 0.206 nan 8.270 nan 0.000 0.511 327 G N 0.923 109.652 108.800 -0.119 0.000 2.655 327 G HA2 -0.271 3.689 3.960 0.001 0.000 0.680 327 G HA3 -0.271 3.689 3.960 0.001 0.000 0.680 327 G C 0.140 175.002 174.900 -0.063 0.000 1.302 327 G CA -0.214 44.825 45.100 -0.101 0.000 0.872 327 G HN 0.155 nan 8.290 nan 0.000 0.540 328 Q N -0.333 119.455 119.800 -0.021 0.000 2.170 328 Q HA -0.011 4.330 4.340 0.001 0.000 0.203 328 Q C 3.098 179.086 176.000 -0.021 0.000 0.976 328 Q CA 2.273 58.069 55.803 -0.013 0.000 0.858 328 Q CB -0.198 28.509 28.738 -0.052 0.000 0.907 328 Q HN 1.028 nan 8.270 nan 0.000 0.433 329 A N 0.899 123.705 122.820 -0.024 0.000 1.930 329 A HA -0.079 4.242 4.320 0.001 0.000 0.217 329 A C 2.247 179.824 177.584 -0.012 0.000 1.175 329 A CA 1.468 53.493 52.037 -0.020 0.000 0.627 329 A CB -0.607 18.382 19.000 -0.018 0.000 0.815 329 A HN 0.392 nan 8.150 nan 0.000 0.443 330 A N -0.204 122.610 122.820 -0.010 0.000 1.872 330 A HA -0.054 4.267 4.320 0.001 0.000 0.214 330 A C 2.457 180.049 177.584 0.014 0.000 1.187 330 A CA 2.392 54.428 52.037 -0.001 0.000 0.614 330 A CB -1.344 17.654 19.000 -0.004 0.000 0.826 330 A HN 0.707 nan 8.150 nan 0.000 0.442 331 T N -3.089 111.481 114.554 0.026 0.000 2.777 331 T HA -0.128 4.223 4.350 0.001 0.000 0.266 331 T C 1.814 176.536 174.700 0.037 0.000 1.040 331 T CA 2.051 64.187 62.100 0.059 0.000 1.141 331 T CB -1.035 67.900 68.868 0.112 0.000 0.868 331 T HN 0.295 nan 8.240 nan 0.000 0.444 332 T N 2.094 116.655 114.554 0.012 0.000 2.746 332 T HA 0.131 4.481 4.350 0.001 0.000 0.267 332 T C 2.473 177.173 174.700 -0.002 0.000 1.039 332 T CA 1.216 63.312 62.100 -0.006 0.000 1.142 332 T CB -0.773 68.079 68.868 -0.027 0.000 0.866 332 T HN 0.601 nan 8.240 nan 0.000 0.444 333 A N 1.182 124.001 122.820 -0.001 0.000 1.898 333 A HA 0.063 4.384 4.320 0.001 0.000 0.216 333 A C 2.307 179.893 177.584 0.003 0.000 1.181 333 A CA 0.978 53.015 52.037 -0.001 0.000 0.620 333 A CB -0.864 18.134 19.000 -0.003 0.000 0.819 333 A HN 0.447 nan 8.150 nan 0.000 0.442 334 L N -0.297 120.932 121.223 0.010 0.000 2.012 334 L HA -0.247 4.094 4.340 0.001 0.000 0.210 334 L C 2.503 179.381 176.870 0.014 0.000 1.073 334 L CA 2.302 57.148 54.840 0.011 0.000 0.748 334 L CB -0.511 41.561 42.059 0.022 0.000 0.891 334 L HN 0.592 nan 8.230 nan 0.000 0.431 335 N N -0.155 118.558 118.700 0.021 0.000 2.069 335 N HA -0.190 4.550 4.740 0.001 0.000 0.191 335 N C 1.729 177.247 175.510 0.015 0.000 1.031 335 N CA 1.837 54.901 53.050 0.022 0.000 0.852 335 N CB -0.088 38.413 38.487 0.022 0.000 1.018 335 N HN 0.385 nan 8.380 nan 0.000 0.423 336 A N 0.381 123.206 122.820 0.008 0.000 1.858 336 A HA 0.048 4.369 4.320 0.001 0.000 0.216 336 A C 2.397 179.985 177.584 0.008 0.000 1.190 336 A CA 2.036 54.076 52.037 0.006 0.000 0.617 336 A CB -1.468 17.532 19.000 0.001 0.000 0.827 336 A HN 0.453 nan 8.150 nan 0.000 0.443 337 A N 0.235 123.058 122.820 0.005 0.000 1.892 337 A HA -0.283 4.037 4.320 0.001 0.000 0.218 337 A C 1.967 179.554 177.584 0.006 0.000 1.188 337 A CA 2.380 54.419 52.037 0.003 0.000 0.631 337 A CB -0.927 18.071 19.000 -0.003 0.000 0.822 337 A HN 0.637 nan 8.150 nan 0.000 0.447 338 N N -0.169 118.535 118.700 0.006 0.000 2.205 338 N HA -0.168 4.572 4.740 0.001 0.000 0.186 338 N C 1.657 177.181 175.510 0.024 0.000 1.015 338 N CA 1.820 54.875 53.050 0.008 0.000 0.862 338 N CB -0.221 38.272 38.487 0.010 0.000 0.986 338 N HN 0.646 nan 8.380 nan 0.000 0.429 339 E N -0.728 119.487 120.200 0.026 0.000 2.107 339 E HA -0.117 4.234 4.350 0.001 0.000 0.191 339 E C 1.548 178.170 176.600 0.038 0.000 0.982 339 E CA 0.723 57.143 56.400 0.033 0.000 0.809 339 E CB 0.020 29.736 29.700 0.026 0.000 0.756 339 E HN 0.385 nan 8.360 nan 0.000 0.459 340 I N 1.162 121.750 120.570 0.030 0.000 2.233 340 I HA -0.212 3.958 4.170 0.001 0.000 0.243 340 I C 2.773 178.917 176.117 0.044 0.000 1.093 340 I CA 1.611 62.930 61.300 0.032 0.000 1.380 340 I CB -0.823 37.190 38.000 0.021 0.000 1.067 340 I HN 0.152 nan 8.210 nan 0.000 0.413 341 T N -2.383 112.194 114.554 0.038 0.000 2.821 341 T HA -0.084 4.266 4.350 0.001 0.000 0.267 341 T C 1.979 176.736 174.700 0.095 0.000 1.046 341 T CA 1.278 63.406 62.100 0.046 0.000 1.139 341 T CB -0.976 67.894 68.868 0.004 0.000 0.871 341 T HN 0.096 nan 8.240 nan 0.000 0.454 342 V N 2.290 122.261 119.914 0.094 0.000 2.270 342 V HA -0.044 4.076 4.120 0.001 0.000 0.245 342 V C 3.294 179.509 176.094 0.201 0.000 1.043 342 V CA 1.685 64.087 62.300 0.170 0.000 1.014 342 V CB -1.453 30.448 31.823 0.130 0.000 0.645 342 V HN 0.680 nan 8.190 nan 0.000 0.447 343 A N -0.007 122.884 122.820 0.119 0.000 1.908 343 A HA -0.194 4.126 4.320 0.001 0.000 0.218 343 A C 2.399 180.035 177.584 0.085 0.000 1.181 343 A CA 2.320 54.409 52.037 0.086 0.000 0.627 343 A CB -0.837 18.196 19.000 0.056 0.000 0.818 343 A HN 0.604 nan 8.150 nan 0.000 0.445 344 A N -1.334 121.546 122.820 0.099 0.000 1.933 344 A HA -0.034 4.287 4.320 0.001 0.000 0.218 344 A C 2.077 179.744 177.584 0.139 0.000 1.175 344 A CA 1.466 53.559 52.037 0.093 0.000 0.628 344 A CB -0.675 18.376 19.000 0.084 0.000 0.814 344 A HN 0.761 nan 8.150 nan 0.000 0.444 345 F N 0.468 120.444 119.950 0.043 0.000 2.113 345 F HA -0.118 4.409 4.527 0.001 0.000 0.297 345 F C 1.860 177.704 175.800 0.073 0.000 1.103 345 F CA 1.606 59.648 58.000 0.069 0.000 1.248 345 F CB -0.170 38.889 39.000 0.099 0.000 0.999 345 F HN 0.126 nan 8.300 nan 0.000 0.475 346 L N 0.473 121.623 121.223 -0.121 0.000 2.129 346 L HA -0.228 4.112 4.340 0.001 0.000 0.212 346 L C 2.491 179.250 176.870 -0.185 0.000 1.087 346 L CA 1.118 55.814 54.840 -0.240 0.000 0.757 346 L CB -0.941 41.090 42.059 -0.045 0.000 0.896 346 L HN 0.319 nan 8.230 nan 0.000 0.434 347 A N -1.396 121.371 122.820 -0.089 0.000 2.251 347 A HA -0.002 4.319 4.320 0.001 0.000 0.209 347 A C 0.978 178.525 177.584 -0.062 0.000 1.187 347 A CA -0.079 51.924 52.037 -0.057 0.000 0.823 347 A CB -0.139 18.852 19.000 -0.013 0.000 0.846 347 A HN 0.539 nan 8.150 nan 0.000 0.486 348 Q N -1.372 118.365 119.800 -0.106 0.000 2.487 348 Q HA -0.267 4.073 4.340 0.001 0.000 0.279 348 Q C 0.517 176.522 176.000 0.010 0.000 1.228 348 Q CA 1.068 56.832 55.803 -0.065 0.000 0.873 348 Q CB -1.812 26.886 28.738 -0.067 0.000 1.260 348 Q HN 0.879 nan 8.270 nan 0.000 0.471 349 Q N -0.310 119.515 119.800 0.041 0.000 2.391 349 Q HA 0.221 4.561 4.340 0.001 0.000 0.211 349 Q C 1.132 177.179 176.000 0.080 0.000 0.908 349 Q CA 1.042 56.876 55.803 0.052 0.000 0.920 349 Q CB 0.563 29.328 28.738 0.046 0.000 1.056 349 Q HN 0.658 nan 8.270 nan 0.000 0.523 350 I N -3.309 117.343 120.570 0.138 0.000 3.191 350 I HA 0.503 4.673 4.170 0.001 0.000 0.313 350 I C -0.974 175.294 176.117 0.253 0.000 1.193 350 I CA -1.535 59.854 61.300 0.148 0.000 0.968 350 I CB 1.987 40.056 38.000 0.115 0.000 1.262 350 I HN -0.254 nan 8.210 nan 0.000 0.456 351 R N 0.786 121.392 120.500 0.176 0.000 2.560 351 R HA 0.286 4.626 4.340 0.001 0.000 0.270 351 R C 0.481 176.845 176.300 0.107 0.000 1.074 351 R CA -0.337 55.886 56.100 0.205 0.000 1.140 351 R CB 0.792 31.155 30.300 0.104 0.000 1.073 351 R HN 0.718 nan 8.270 nan 0.000 0.527 352 F N 1.419 121.291 119.950 -0.131 0.000 2.120 352 F HA -0.263 4.265 4.527 0.001 0.000 0.300 352 F C 2.109 177.713 175.800 -0.327 0.000 1.095 352 F CA 2.159 59.788 58.000 -0.618 0.000 1.249 352 F CB -0.058 38.674 39.000 -0.446 0.000 0.995 352 F HN 0.606 nan 8.300 nan 0.000 0.480 353 T N -3.174 111.252 114.554 -0.213 0.000 3.072 353 T HA -0.089 4.262 4.350 0.001 0.000 0.266 353 T C 1.372 175.948 174.700 -0.207 0.000 1.127 353 T CA 0.979 62.933 62.100 -0.244 0.000 1.107 353 T CB -0.472 68.353 68.868 -0.072 0.000 0.910 353 T HN 0.229 nan 8.240 nan 0.000 0.513 354 D N 1.161 121.467 120.400 -0.157 0.000 2.269 354 D HA 0.135 4.775 4.640 0.001 0.000 0.208 354 D C 1.904 178.125 176.300 -0.132 0.000 0.963 354 D CA 0.297 54.238 54.000 -0.097 0.000 0.864 354 D CB -0.169 40.616 40.800 -0.024 0.000 0.936 354 D HN 0.448 nan 8.370 nan 0.000 0.505 355 I N 1.225 121.653 120.570 -0.236 0.000 2.099 355 I HA -0.296 3.874 4.170 0.001 0.000 0.239 355 I C 2.500 178.510 176.117 -0.178 0.000 1.066 355 I CA 1.325 62.492 61.300 -0.221 0.000 1.324 355 I CB -0.277 37.504 38.000 -0.365 0.000 1.037 355 I HN -0.058 nan 8.210 nan 0.000 0.401 356 A N 0.604 123.290 122.820 -0.222 0.000 1.902 356 A HA -0.140 4.180 4.320 0.001 0.000 0.217 356 A C 2.533 180.056 177.584 -0.102 0.000 1.181 356 A CA 1.834 53.782 52.037 -0.149 0.000 0.623 356 A CB -0.899 18.009 19.000 -0.154 0.000 0.818 356 A HN 0.458 nan 8.150 nan 0.000 0.443 357 A N -0.682 122.077 122.820 -0.102 0.000 1.883 357 A HA -0.046 4.274 4.320 0.001 0.000 0.217 357 A C 2.002 179.555 177.584 -0.052 0.000 1.186 357 A CA 1.820 53.816 52.037 -0.068 0.000 0.624 357 A CB -0.524 18.438 19.000 -0.062 0.000 0.822 357 A HN 0.403 nan 8.150 nan 0.000 0.444 358 L N 0.194 121.385 121.223 -0.052 0.000 2.179 358 L HA -0.057 4.283 4.340 0.001 0.000 0.208 358 L C 2.005 178.855 176.870 -0.032 0.000 1.096 358 L CA 1.316 56.136 54.840 -0.034 0.000 0.779 358 L CB -0.908 41.136 42.059 -0.025 0.000 0.922 358 L HN 0.318 nan 8.230 nan 0.000 0.443 359 N N -0.486 118.188 118.700 -0.043 0.000 2.120 359 N HA -0.176 4.565 4.740 0.001 0.000 0.188 359 N C 1.802 177.293 175.510 -0.031 0.000 1.024 359 N CA 1.138 54.168 53.050 -0.035 0.000 0.852 359 N CB -0.449 38.013 38.487 -0.043 0.000 1.003 359 N HN 0.195 nan 8.380 nan 0.000 0.424 360 L N 0.664 121.864 121.223 -0.038 0.000 2.017 360 L HA -0.053 4.287 4.340 0.001 0.000 0.208 360 L C 2.313 179.167 176.870 -0.025 0.000 1.073 360 L CA 1.722 56.542 54.840 -0.033 0.000 0.745 360 L CB -1.306 40.730 42.059 -0.039 0.000 0.894 360 L HN 0.076 nan 8.230 nan 0.000 0.432 361 S N -1.020 114.665 115.700 -0.025 0.000 2.359 361 S HA -0.192 4.279 4.470 0.001 0.000 0.224 361 S C 2.155 176.747 174.600 -0.014 0.000 1.035 361 S CA 1.929 60.118 58.200 -0.018 0.000 1.018 361 S CB -0.824 62.366 63.200 -0.017 0.000 0.876 361 S HN 0.545 nan 8.310 nan 0.000 0.448 362 V N 0.494 120.400 119.914 -0.013 0.000 2.626 362 V HA -0.011 4.110 4.120 0.001 0.000 0.252 362 V C 2.106 178.194 176.094 -0.009 0.000 1.067 362 V CA 1.764 64.058 62.300 -0.010 0.000 1.081 362 V CB -0.692 31.126 31.823 -0.007 0.000 0.686 362 V HN 0.457 nan 8.190 nan 0.000 0.468 363 L N 0.832 122.048 121.223 -0.012 0.000 2.093 363 L HA -0.057 4.283 4.340 0.001 0.000 0.208 363 L C 2.598 179.462 176.870 -0.010 0.000 1.085 363 L CA 2.249 57.083 54.840 -0.010 0.000 0.755 363 L CB -0.670 41.381 42.059 -0.013 0.000 0.904 363 L HN 0.436 nan 8.230 nan 0.000 0.435 364 E N -1.117 119.076 120.200 -0.011 0.000 2.274 364 E HA -0.167 4.184 4.350 0.001 0.000 0.194 364 E C 1.761 178.356 176.600 -0.008 0.000 0.996 364 E CA 0.640 57.034 56.400 -0.010 0.000 0.840 364 E CB 0.095 29.788 29.700 -0.011 0.000 0.772 364 E HN 0.443 nan 8.360 nan 0.000 0.491 365 K N -0.303 120.092 120.400 -0.008 0.000 2.379 365 K HA 0.106 4.426 4.320 0.001 0.000 0.194 365 K C 0.283 176.879 176.600 -0.006 0.000 1.031 365 K CA 0.065 56.348 56.287 -0.007 0.000 1.037 365 K CB 0.378 32.875 32.500 -0.006 0.000 0.824 365 K HN 0.015 nan 8.250 nan 0.000 0.516 366 M N 1.452 121.048 119.600 -0.007 0.000 2.228 366 M HA -0.003 4.477 4.480 0.001 0.000 0.351 366 M C 0.654 176.950 176.300 -0.007 0.000 1.233 366 M CA 0.483 55.779 55.300 -0.007 0.000 1.129 366 M CB 0.964 33.560 32.600 -0.007 0.000 1.604 366 M HN 0.043 nan 8.290 nan 0.000 0.457 367 D N 3.392 123.788 120.400 -0.007 0.000 2.589 367 D HA 0.180 4.820 4.640 0.001 0.000 0.262 367 D C -0.041 176.255 176.300 -0.008 0.000 1.410 367 D CA 0.256 54.252 54.000 -0.007 0.000 1.044 367 D CB 0.064 40.861 40.800 -0.006 0.000 1.016 367 D HN 0.583 nan 8.370 nan 0.000 0.349 368 M N 0.964 120.559 119.600 -0.008 0.000 2.132 368 M HA -0.162 4.318 4.480 0.001 0.000 0.461 368 M C -0.350 175.943 176.300 -0.011 0.000 1.163 368 M CA 0.991 56.286 55.300 -0.010 0.000 0.659 368 M CB 0.030 32.623 32.600 -0.011 0.000 1.879 368 M HN 0.175 nan 8.290 nan 0.000 0.552 369 R N 1.864 122.357 120.500 -0.012 0.000 2.673 369 R HA 0.381 4.722 4.340 0.001 0.000 0.281 369 R C -0.800 175.491 176.300 -0.015 0.000 0.991 369 R CA -1.182 54.910 56.100 -0.013 0.000 0.896 369 R CB 1.622 31.915 30.300 -0.011 0.000 1.201 369 R HN 0.634 nan 8.270 nan 0.000 0.457 370 E N 1.948 122.137 120.200 -0.019 0.000 3.301 370 E HA -0.136 4.215 4.350 0.001 0.000 0.171 370 E C -2.325 174.260 176.600 -0.025 0.000 2.011 370 E CA 0.266 56.653 56.400 -0.022 0.000 0.763 370 E CB -0.512 29.179 29.700 -0.015 0.000 1.050 370 E HN 0.339 nan 8.360 nan 0.000 0.342 371 P HA 0.060 nan 4.420 nan 0.000 0.274 371 P C 0.064 177.345 177.300 -0.033 0.000 1.231 371 P CA -0.209 62.872 63.100 -0.032 0.000 0.790 371 P CB 1.016 32.692 31.700 -0.040 0.000 0.951 372 Q N -0.054 119.731 119.800 -0.024 0.000 2.352 372 Q HA 0.147 4.488 4.340 0.001 0.000 0.212 372 Q C 0.400 176.389 176.000 -0.018 0.000 0.888 372 Q CA 0.572 56.362 55.803 -0.021 0.000 0.934 372 Q CB -0.117 28.612 28.738 -0.015 0.000 1.093 372 Q HN 0.718 nan 8.270 nan 0.000 0.523 373 C N -5.937 113.353 119.300 -0.015 0.000 3.293 373 C HA 0.469 4.929 4.460 0.001 0.000 0.362 373 C C 1.619 176.609 174.990 -0.000 0.000 1.539 373 C CA -0.896 58.121 59.018 -0.002 0.000 1.201 373 C CB 0.257 27.997 27.740 -0.000 0.000 1.770 373 C HN -0.097 nan 8.230 nan 0.000 0.440 374 V N 1.269 121.196 119.914 0.023 0.000 2.343 374 V HA -0.161 3.960 4.120 0.001 0.000 0.247 374 V C 2.162 178.256 176.094 0.001 0.000 1.051 374 V CA 2.776 65.090 62.300 0.023 0.000 1.036 374 V CB -0.717 31.145 31.823 0.064 0.000 0.654 374 V HN 0.954 nan 8.190 nan 0.000 0.451 375 D N -0.235 120.166 120.400 0.001 0.000 2.178 375 D HA -0.139 4.501 4.640 0.001 0.000 0.201 375 D C 1.884 178.178 176.300 -0.010 0.000 0.980 375 D CA 1.017 55.014 54.000 -0.004 0.000 0.842 375 D CB -0.202 40.596 40.800 -0.003 0.000 0.948 375 D HN 0.421 nan 8.370 nan 0.000 0.472 376 D N -0.592 119.800 120.400 -0.013 0.000 2.123 376 D HA -0.116 4.525 4.640 0.001 0.000 0.200 376 D C 2.336 178.622 176.300 -0.024 0.000 0.976 376 D CA 0.971 54.960 54.000 -0.017 0.000 0.831 376 D CB -0.306 40.483 40.800 -0.019 0.000 0.974 376 D HN 0.243 nan 8.370 nan 0.000 0.469 377 V N -0.494 119.400 119.914 -0.033 0.000 2.358 377 V HA -0.173 3.947 4.120 0.001 0.000 0.246 377 V C 2.243 178.317 176.094 -0.033 0.000 1.047 377 V CA 1.078 63.352 62.300 -0.044 0.000 1.035 377 V CB -0.751 31.028 31.823 -0.074 0.000 0.658 377 V HN 0.010 nan 8.190 nan 0.000 0.452 378 L N 1.425 122.632 121.223 -0.026 0.000 2.081 378 L HA -0.136 4.204 4.340 0.001 0.000 0.212 378 L C 2.964 179.826 176.870 -0.014 0.000 1.080 378 L CA 2.379 57.208 54.840 -0.018 0.000 0.754 378 L CB -1.262 40.790 42.059 -0.011 0.000 0.893 378 L HN 0.657 nan 8.230 nan 0.000 0.433 379 S N -1.476 114.215 115.700 -0.014 0.000 2.383 379 S HA -0.112 4.359 4.470 0.001 0.000 0.227 379 S C 2.044 176.637 174.600 -0.012 0.000 1.026 379 S CA 1.292 59.485 58.200 -0.011 0.000 0.981 379 S CB -0.206 62.988 63.200 -0.011 0.000 0.818 379 S HN 0.188 nan 8.310 nan 0.000 0.472 380 V N 1.851 121.756 119.914 -0.016 0.000 2.427 380 V HA -0.121 3.999 4.120 0.001 0.000 0.248 380 V C 2.348 178.434 176.094 -0.013 0.000 1.051 380 V CA 2.199 64.490 62.300 -0.015 0.000 1.048 380 V CB -0.960 30.851 31.823 -0.019 0.000 0.666 380 V HN 0.625 nan 8.190 nan 0.000 0.456 381 D N 0.464 120.854 120.400 -0.015 0.000 2.084 381 D HA -0.172 4.468 4.640 0.001 0.000 0.194 381 D C 2.145 178.441 176.300 -0.007 0.000 0.990 381 D CA 1.615 55.607 54.000 -0.012 0.000 0.826 381 D CB -0.182 40.608 40.800 -0.016 0.000 0.971 381 D HN 0.349 nan 8.370 nan 0.000 0.453 382 A N -0.087 122.729 122.820 -0.007 0.000 1.908 382 A HA -0.225 4.095 4.320 0.001 0.000 0.218 382 A C 2.080 179.662 177.584 -0.003 0.000 1.181 382 A CA 1.951 53.985 52.037 -0.004 0.000 0.627 382 A CB -0.830 18.167 19.000 -0.004 0.000 0.818 382 A HN 0.303 nan 8.150 nan 0.000 0.445 383 N N -0.125 118.572 118.700 -0.005 0.000 2.270 383 N HA 0.067 4.807 4.740 0.001 0.000 0.181 383 N C 1.739 177.247 175.510 -0.003 0.000 1.016 383 N CA 1.264 54.311 53.050 -0.004 0.000 0.870 383 N CB -0.305 38.178 38.487 -0.005 0.000 0.979 383 N HN 0.452 nan 8.380 nan 0.000 0.431 384 A N 0.667 123.484 122.820 -0.004 0.000 1.968 384 A HA -0.026 4.294 4.320 0.001 0.000 0.217 384 A C 2.106 179.689 177.584 -0.000 0.000 1.169 384 A CA 0.985 53.020 52.037 -0.003 0.000 0.638 384 A CB -0.230 18.767 19.000 -0.003 0.000 0.812 384 A HN 0.160 nan 8.150 nan 0.000 0.446 385 R N -0.623 119.877 120.500 0.001 0.000 2.075 385 R HA -0.073 4.268 4.340 0.001 0.000 0.232 385 R C 2.119 178.421 176.300 0.004 0.000 1.126 385 R CA 1.254 57.356 56.100 0.003 0.000 0.963 385 R CB -0.178 30.125 30.300 0.004 0.000 0.858 385 R HN 0.403 nan 8.270 nan 0.000 0.435 386 E N 0.357 120.558 120.200 0.002 0.000 2.051 386 E HA -0.140 4.210 4.350 0.001 0.000 0.192 386 E C 2.111 178.713 176.600 0.002 0.000 0.991 386 E CA 1.090 57.492 56.400 0.002 0.000 0.799 386 E CB -0.236 29.464 29.700 0.001 0.000 0.748 386 E HN 0.079 nan 8.360 nan 0.000 0.449 387 V N 1.525 121.439 119.914 0.000 0.000 2.332 387 V HA -0.299 3.821 4.120 0.001 0.000 0.248 387 V C 2.450 178.544 176.094 0.001 0.000 1.055 387 V CA 1.954 64.254 62.300 -0.000 0.000 1.038 387 V CB -0.903 30.918 31.823 -0.002 0.000 0.651 387 V HN 0.272 nan 8.190 nan 0.000 0.450 388 A N -0.151 122.670 122.820 0.002 0.000 1.902 388 A HA -0.220 4.101 4.320 0.001 0.000 0.217 388 A C 2.366 179.954 177.584 0.007 0.000 1.181 388 A CA 1.782 53.822 52.037 0.004 0.000 0.623 388 A CB -0.498 18.505 19.000 0.005 0.000 0.818 388 A HN 0.515 nan 8.150 nan 0.000 0.443 389 R N -0.186 120.319 120.500 0.008 0.000 2.096 389 R HA -0.124 4.217 4.340 0.001 0.000 0.235 389 R C 2.143 178.449 176.300 0.009 0.000 1.127 389 R CA 1.680 57.787 56.100 0.010 0.000 0.968 389 R CB -0.271 30.034 30.300 0.009 0.000 0.861 389 R HN 0.527 nan 8.270 nan 0.000 0.440 390 K N 0.307 120.711 120.400 0.006 0.000 2.097 390 K HA -0.103 4.217 4.320 0.001 0.000 0.205 390 K C 1.983 178.586 176.600 0.005 0.000 1.050 390 K CA 0.927 57.217 56.287 0.005 0.000 0.938 390 K CB 0.053 32.555 32.500 0.003 0.000 0.718 390 K HN 0.126 nan 8.250 nan 0.000 0.442 391 E N 0.773 120.976 120.200 0.005 0.000 2.038 391 E HA -0.184 4.166 4.350 0.001 0.000 0.195 391 E C 2.219 178.824 176.600 0.008 0.000 1.000 391 E CA 1.258 57.660 56.400 0.004 0.000 0.803 391 E CB -0.455 29.245 29.700 0.001 0.000 0.750 391 E HN 0.069 nan 8.360 nan 0.000 0.448 392 V N 1.359 121.280 119.914 0.012 0.000 2.343 392 V HA -0.263 3.857 4.120 0.001 0.000 0.247 392 V C 2.487 178.592 176.094 0.018 0.000 1.051 392 V CA 1.852 64.164 62.300 0.019 0.000 1.036 392 V CB -0.506 31.333 31.823 0.025 0.000 0.654 392 V HN 0.235 nan 8.190 nan 0.000 0.451 393 M N -0.717 118.891 119.600 0.014 0.000 2.229 393 M HA -0.133 4.347 4.480 0.001 0.000 0.264 393 M C 2.414 178.719 176.300 0.010 0.000 1.063 393 M CA 1.600 56.907 55.300 0.012 0.000 1.114 393 M CB -0.396 32.210 32.600 0.009 0.000 1.387 393 M HN 0.205 nan 8.290 nan 0.000 0.420 394 R N 0.504 121.009 120.500 0.008 0.000 2.115 394 R HA -0.119 4.222 4.340 0.001 0.000 0.226 394 R C 1.861 178.166 176.300 0.008 0.000 1.100 394 R CA 1.063 57.167 56.100 0.006 0.000 0.980 394 R CB -0.121 30.181 30.300 0.004 0.000 0.875 394 R HN 0.255 nan 8.270 nan 0.000 0.445 395 L N 0.555 121.784 121.223 0.010 0.000 2.478 395 L HA 0.150 4.491 4.340 0.001 0.000 0.223 395 L C 1.380 178.260 176.870 0.015 0.000 1.140 395 L CA 1.116 55.963 54.840 0.012 0.000 0.842 395 L CB -0.008 42.059 42.059 0.014 0.000 0.953 395 L HN 0.200 nan 8.230 nan 0.000 0.452 396 A N -1.710 121.119 122.820 0.015 0.000 2.412 396 A HA 0.421 4.742 4.320 0.001 0.000 0.253 396 A C 0.750 178.341 177.584 0.012 0.000 1.334 396 A CA 0.040 52.087 52.037 0.016 0.000 0.929 396 A CB -0.499 18.510 19.000 0.016 0.000 0.983 396 A HN 0.350 nan 8.150 nan 0.000 0.508 397 S N 0.000 115.706 115.700 0.010 0.000 2.498 397 S HA 0.000 4.470 4.470 0.001 0.000 0.327 397 S CA 0.000 58.204 58.200 0.007 0.000 1.107 397 S CB 0.000 63.203 63.200 0.006 0.000 0.593 397 S HN 0.000 nan 8.310 nan 0.000 0.517