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 2g7m_1_E DATA FIRST_RESID -1 DATA SEQUENCE SHMKKFTCVQ DIGDLKSALA ESFEIKKDRF KYVELGRNKT LLMIFFNSSL DATA SEQUENCE RTRLSTQKAA LNLGMNVIVL DINQGAWKLE TERGVIMDGD KEEHLLEAIP DATA SEQUENCE VMGCYCDIIG VRSFARFENR EYDYNEVIIN QFIQHSGRPV FSMEAATRHP DATA SEQUENCE LQSFADLITI EEYKKTARPK VVMTWAPHPR PLPQAVPNSF AEWMNATDYE DATA SEQUENCE FVITHPEGYE LDPKFVGNAR VEYDQMKAFE GADFIYAKNW AAYLGDNYGQ DATA SEQUENCE ILSTDRNWTV GDRQMAVTNN AYFMHCLPVR RNMIVTDDVI ESPQSIVIPE DATA SEQUENCE AANREISATV VLKRLLENLP 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.563 174.600 -0.062 0.000 1.055 -1 S CA 0.000 58.103 58.200 -0.161 0.000 1.107 -1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 0 H N 2.098 121.156 119.070 -0.020 0.000 2.553 0 H HA 0.303 4.859 4.556 -0.001 0.000 0.222 0 H C 0.128 175.454 175.328 -0.003 0.000 1.779 0 H CA -0.256 55.785 56.048 -0.012 0.000 1.241 0 H CB 0.166 29.920 29.762 -0.013 0.000 1.647 0 H HN 0.416 nan 8.280 nan 0.000 0.523 1 M N 2.298 121.960 119.600 0.103 0.000 2.194 1 M HA 0.040 4.520 4.480 -0.001 0.000 0.347 1 M C 0.241 176.591 176.300 0.083 0.000 1.439 1 M CA 0.292 55.642 55.300 0.083 0.000 1.131 1 M CB 0.282 32.917 32.600 0.058 0.000 1.733 1 M HN 0.399 nan 8.290 nan 0.000 0.467 2 K N 3.674 124.125 120.400 0.085 0.000 2.367 2 K HA 0.156 4.476 4.320 -0.001 0.000 0.195 2 K C -0.294 176.364 176.600 0.098 0.000 1.060 2 K CA 0.354 56.684 56.287 0.073 0.000 1.022 2 K CB 0.574 33.103 32.500 0.048 0.000 0.894 2 K HN 0.644 nan 8.250 nan 0.000 0.540 3 K N -0.721 119.757 120.400 0.130 0.000 2.614 3 K HA 0.325 4.644 4.320 -0.001 0.000 0.293 3 K C -1.771 174.996 176.600 0.279 0.000 1.045 3 K CA -0.940 55.454 56.287 0.178 0.000 0.880 3 K CB 1.070 33.637 32.500 0.112 0.000 1.552 3 K HN -0.129 nan 8.250 nan 0.000 0.404 4 F N 1.797 121.823 119.950 0.126 0.000 3.090 4 F HA 0.314 4.841 4.527 -0.001 0.000 0.381 4 F C -0.282 175.611 175.800 0.154 0.000 1.231 4 F CA -0.092 57.989 58.000 0.135 0.000 1.177 4 F CB 1.678 40.774 39.000 0.159 0.000 1.598 4 F HN 0.802 nan 8.300 nan 0.000 0.589 5 T N -0.948 113.468 114.554 -0.230 0.000 2.980 5 T HA 0.306 4.656 4.350 -0.001 0.000 0.252 5 T C 0.451 175.020 174.700 -0.218 0.000 0.962 5 T CA 0.688 62.682 62.100 -0.176 0.000 0.932 5 T CB -0.320 68.510 68.868 -0.064 0.000 1.188 5 T HN 0.592 nan 8.240 nan 0.000 0.500 6 C N -0.692 118.448 119.300 -0.267 0.000 3.154 6 C HA 0.849 5.309 4.460 -0.001 0.000 0.312 6 C C 1.687 176.498 174.990 -0.297 0.000 1.349 6 C CA -0.474 58.440 59.018 -0.173 0.000 1.518 6 C CB 1.147 28.820 27.740 -0.111 0.000 1.934 6 C HN 0.043 nan 8.230 nan 0.000 0.462 7 V N 1.304 120.968 119.914 -0.416 0.000 2.568 7 V HA -0.204 3.916 4.120 -0.001 0.000 0.253 7 V C 2.366 178.074 176.094 -0.643 0.000 1.072 7 V CA 2.565 64.263 62.300 -1.002 0.000 1.084 7 V CB -0.702 30.058 31.823 -1.772 0.000 0.676 7 V HN 0.987 nan 8.190 nan 0.000 0.469 8 Q N 0.106 119.667 119.800 -0.399 0.000 2.096 8 Q HA -0.196 4.144 4.340 -0.001 0.000 0.204 8 Q C 1.958 177.841 176.000 -0.194 0.000 0.982 8 Q CA 2.190 57.828 55.803 -0.273 0.000 0.850 8 Q CB -0.519 28.104 28.738 -0.191 0.000 0.901 8 Q HN 0.674 nan 8.270 nan 0.000 0.422 9 D N -0.285 120.028 120.400 -0.145 0.000 2.221 9 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 9 D C 1.505 177.834 176.300 0.048 0.000 0.982 9 D CA 0.768 54.762 54.000 -0.009 0.000 0.857 9 D CB -0.031 40.816 40.800 0.078 0.000 0.934 9 D HN 0.219 nan 8.370 nan 0.000 0.475 10 I N -0.122 120.439 120.570 -0.015 0.000 3.059 10 I HA 0.044 4.213 4.170 -0.001 0.000 0.270 10 I C 1.423 177.457 176.117 -0.139 0.000 1.238 10 I CA 0.879 62.147 61.300 -0.052 0.000 1.478 10 I CB -0.257 37.641 38.000 -0.170 0.000 1.097 10 I HN 0.130 nan 8.210 nan 0.000 0.455 11 G N 0.458 109.159 108.800 -0.165 0.000 2.512 11 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.254 11 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.254 11 G C -0.218 174.578 174.900 -0.173 0.000 1.199 11 G CA 0.102 45.111 45.100 -0.152 0.000 0.941 11 G HN 0.503 nan 8.290 nan 0.000 0.569 12 D N 1.216 121.538 120.400 -0.130 0.000 2.382 12 D HA 0.364 5.003 4.640 -0.001 0.000 0.259 12 D C 1.982 178.219 176.300 -0.104 0.000 1.224 12 D CA 0.204 54.136 54.000 -0.114 0.000 0.894 12 D CB 0.246 40.998 40.800 -0.080 0.000 1.127 12 D HN 0.479 nan 8.370 nan 0.000 0.487 13 L N 3.751 124.901 121.223 -0.122 0.000 2.042 13 L HA -0.195 4.145 4.340 -0.001 0.000 0.210 13 L C 2.457 179.329 176.870 0.004 0.000 1.076 13 L CA 1.223 56.014 54.840 -0.080 0.000 0.749 13 L CB -0.498 41.498 42.059 -0.104 0.000 0.893 13 L HN 0.580 nan 8.230 nan 0.000 0.432 14 K N 0.559 120.957 120.400 -0.004 0.000 2.001 14 K HA -0.242 4.078 4.320 -0.001 0.000 0.214 14 K C 2.331 178.966 176.600 0.057 0.000 1.050 14 K CA 2.303 58.609 56.287 0.033 0.000 0.934 14 K CB -0.116 32.390 32.500 0.010 0.000 0.718 14 K HN 0.379 nan 8.250 nan 0.000 0.443 15 S N 0.304 116.020 115.700 0.026 0.000 2.383 15 S HA -0.082 4.387 4.470 -0.001 0.000 0.227 15 S C 2.210 176.846 174.600 0.059 0.000 1.026 15 S CA 0.905 59.125 58.200 0.033 0.000 0.981 15 S CB -0.397 62.802 63.200 -0.002 0.000 0.818 15 S HN 0.449 nan 8.310 nan 0.000 0.472 16 A N 2.365 125.217 122.820 0.054 0.000 1.877 16 A HA 0.094 4.413 4.320 -0.001 0.000 0.216 16 A C 2.330 180.048 177.584 0.224 0.000 1.186 16 A CA 1.534 53.636 52.037 0.108 0.000 0.620 16 A CB -0.985 18.022 19.000 0.012 0.000 0.822 16 A HN 0.524 nan 8.150 nan 0.000 0.443 17 L N -0.773 120.587 121.223 0.228 0.000 2.131 17 L HA -0.206 4.133 4.340 -0.001 0.000 0.210 17 L C 3.090 180.135 176.870 0.291 0.000 1.092 17 L CA 0.909 55.909 54.840 0.267 0.000 0.759 17 L CB -0.578 41.679 42.059 0.331 0.000 0.903 17 L HN 0.467 nan 8.230 nan 0.000 0.435 18 A N 0.192 123.148 122.820 0.227 0.000 1.865 18 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 18 A C 2.178 179.864 177.584 0.169 0.000 1.191 18 A CA 1.871 54.030 52.037 0.204 0.000 0.623 18 A CB -0.531 18.541 19.000 0.120 0.000 0.826 18 A HN 0.456 nan 8.150 nan 0.000 0.444 19 E N -0.033 120.234 120.200 0.111 0.000 2.118 19 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 19 E C 2.352 178.972 176.600 0.033 0.000 0.992 19 E CA 1.249 57.693 56.400 0.073 0.000 0.804 19 E CB -0.218 29.502 29.700 0.033 0.000 0.741 19 E HN 0.599 nan 8.360 nan 0.000 0.458 20 S N 0.854 116.542 115.700 -0.020 0.000 2.365 20 S HA -0.172 4.297 4.470 -0.001 0.000 0.221 20 S C 1.724 176.177 174.600 -0.245 0.000 1.037 20 S CA 1.372 59.431 58.200 -0.235 0.000 1.060 20 S CB -0.497 62.442 63.200 -0.434 0.000 0.974 20 S HN 0.224 nan 8.310 nan 0.000 0.427 21 F N 1.725 121.672 119.950 -0.005 0.000 2.333 21 F HA -0.047 4.480 4.527 -0.001 0.000 0.300 21 F C 2.489 178.292 175.800 0.004 0.000 1.083 21 F CA 0.960 58.957 58.000 -0.004 0.000 1.395 21 F CB -0.284 38.719 39.000 0.006 0.000 1.056 21 F HN 0.300 nan 8.300 nan 0.000 0.529 22 E N 1.094 121.394 120.200 0.166 0.000 2.051 22 E HA -0.207 4.142 4.350 -0.001 0.000 0.192 22 E C 2.228 178.878 176.600 0.083 0.000 0.991 22 E CA 1.498 57.972 56.400 0.124 0.000 0.799 22 E CB -0.188 29.593 29.700 0.136 0.000 0.748 22 E HN 0.428 nan 8.360 nan 0.000 0.449 23 I N 0.744 121.346 120.570 0.054 0.000 2.394 23 I HA -0.225 3.944 4.170 -0.001 0.000 0.251 23 I C 2.431 178.530 176.117 -0.031 0.000 1.136 23 I CA 0.854 62.162 61.300 0.012 0.000 1.425 23 I CB -0.195 37.791 38.000 -0.024 0.000 1.079 23 I HN 0.046 nan 8.210 nan 0.000 0.425 24 K N 0.872 121.250 120.400 -0.037 0.000 2.063 24 K HA -0.217 4.102 4.320 -0.001 0.000 0.208 24 K C 2.156 178.767 176.600 0.018 0.000 1.048 24 K CA 1.409 57.679 56.287 -0.028 0.000 0.928 24 K CB -0.094 32.405 32.500 -0.002 0.000 0.713 24 K HN 0.029 nan 8.250 nan 0.000 0.442 25 K N 0.786 121.216 120.400 0.049 0.000 2.062 25 K HA -0.072 4.248 4.320 -0.001 0.000 0.205 25 K C 0.425 177.044 176.600 0.031 0.000 1.051 25 K CA 1.054 57.370 56.287 0.048 0.000 0.941 25 K CB 0.147 32.682 32.500 0.059 0.000 0.719 25 K HN -0.022 nan 8.250 nan 0.000 0.440 26 D N -0.551 119.861 120.400 0.019 0.000 2.441 26 D HA 0.129 4.768 4.640 -0.001 0.000 0.287 26 D C 0.482 176.778 176.300 -0.006 0.000 1.198 26 D CA -0.185 53.821 54.000 0.011 0.000 0.894 26 D CB 0.487 41.274 40.800 -0.020 0.000 1.070 26 D HN -0.200 nan 8.370 nan 0.000 0.499 27 R N 1.434 121.932 120.500 -0.004 0.000 2.112 27 R HA -0.122 4.218 4.340 -0.001 0.000 0.242 27 R C 0.999 177.134 176.300 -0.276 0.000 1.137 27 R CA 1.680 57.691 56.100 -0.147 0.000 0.944 27 R CB -0.454 29.735 30.300 -0.184 0.000 0.857 27 R HN 0.311 nan 8.270 nan 0.000 0.435 28 F N 0.573 120.507 119.950 -0.027 0.000 2.660 28 F HA 0.284 4.811 4.527 -0.001 0.000 0.297 28 F C 1.622 177.375 175.800 -0.079 0.000 1.132 28 F CA -0.177 57.806 58.000 -0.027 0.000 1.372 28 F CB -0.083 38.904 39.000 -0.022 0.000 1.003 28 F HN 0.038 nan 8.300 nan 0.000 0.524 29 K N 0.261 120.628 120.400 -0.056 0.000 2.113 29 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 29 K C 0.437 176.758 176.600 -0.466 0.000 1.047 29 K CA 1.785 57.883 56.287 -0.317 0.000 0.928 29 K CB -0.155 32.017 32.500 -0.546 0.000 0.716 29 K HN 0.374 nan 8.250 nan 0.000 0.446 30 Y N -0.551 119.764 120.300 0.025 0.000 2.708 30 Y HA 0.120 4.670 4.550 -0.001 0.000 0.287 30 Y C 1.074 176.995 175.900 0.035 0.000 1.145 30 Y CA -0.484 57.627 58.100 0.018 0.000 1.249 30 Y CB 0.733 39.187 38.460 -0.010 0.000 1.152 30 Y HN -0.141 nan 8.280 nan 0.000 0.532 31 V N 0.383 120.390 119.914 0.154 0.000 2.828 31 V HA -0.218 3.901 4.120 -0.001 0.000 0.260 31 V C 1.734 177.904 176.094 0.127 0.000 1.101 31 V CA 2.017 64.421 62.300 0.174 0.000 1.123 31 V CB 0.081 32.050 31.823 0.243 0.000 0.704 31 V HN 0.439 nan 8.190 nan 0.000 0.493 32 E N -0.837 119.429 120.200 0.110 0.000 2.340 32 E HA 0.003 4.352 4.350 -0.001 0.000 0.194 32 E C 1.866 178.519 176.600 0.088 0.000 0.996 32 E CA 0.370 56.822 56.400 0.086 0.000 0.869 32 E CB 0.028 29.768 29.700 0.067 0.000 0.835 32 E HN 0.533 nan 8.360 nan 0.000 0.493 33 L N 0.829 122.123 121.223 0.117 0.000 2.013 33 L HA -0.105 4.235 4.340 -0.001 0.000 0.212 33 L C 1.817 178.722 176.870 0.059 0.000 1.073 33 L CA 2.327 57.223 54.840 0.094 0.000 0.753 33 L CB -0.781 41.340 42.059 0.103 0.000 0.890 33 L HN 0.128 nan 8.230 nan 0.000 0.432 34 G N -0.995 107.840 108.800 0.058 0.000 3.314 34 G HA2 0.018 3.977 3.960 -0.001 0.000 0.238 34 G HA3 0.018 3.977 3.960 -0.001 0.000 0.238 34 G C 0.663 175.594 174.900 0.051 0.000 1.184 34 G CA -0.364 44.764 45.100 0.046 0.000 0.806 34 G HN 0.339 nan 8.290 nan 0.000 0.536 35 R N 0.797 121.329 120.500 0.054 0.000 2.583 35 R HA -0.060 4.280 4.340 -0.001 0.000 0.274 35 R C 0.341 176.667 176.300 0.045 0.000 0.998 35 R CA 0.211 56.341 56.100 0.050 0.000 1.081 35 R CB 0.057 30.385 30.300 0.046 0.000 0.940 35 R HN 0.206 nan 8.270 nan 0.000 0.413 36 N N 1.567 120.293 118.700 0.044 0.000 2.714 36 N HA -0.174 4.566 4.740 -0.001 0.000 0.250 36 N C -1.384 174.154 175.510 0.047 0.000 1.117 36 N CA 1.320 54.395 53.050 0.043 0.000 0.719 36 N CB -0.419 38.091 38.487 0.038 0.000 1.081 36 N HN 0.535 nan 8.380 nan 0.000 0.557 37 K N 0.687 121.117 120.400 0.050 0.000 2.323 37 K HA 0.441 4.760 4.320 -0.001 0.000 0.259 37 K C -0.030 176.607 176.600 0.062 0.000 0.947 37 K CA -0.239 56.080 56.287 0.054 0.000 0.819 37 K CB 1.595 34.125 32.500 0.049 0.000 1.109 37 K HN -0.093 nan 8.250 nan 0.000 0.429 38 T N 2.987 117.583 114.554 0.071 0.000 2.771 38 T HA 0.339 4.689 4.350 -0.001 0.000 0.281 38 T C -0.364 174.393 174.700 0.095 0.000 0.982 38 T CA -0.644 61.504 62.100 0.081 0.000 0.978 38 T CB 0.808 69.727 68.868 0.085 0.000 0.930 38 T HN 0.303 nan 8.240 nan 0.000 0.447 39 L N 4.661 125.945 121.223 0.102 0.000 2.295 39 L HA 0.735 5.074 4.340 -0.001 0.000 0.285 39 L C -1.119 175.819 176.870 0.113 0.000 1.035 39 L CA -0.873 54.044 54.840 0.128 0.000 0.806 39 L CB 0.992 43.143 42.059 0.155 0.000 1.214 39 L HN 0.528 nan 8.230 nan 0.000 0.426 40 L N 6.098 127.379 121.223 0.097 0.000 2.294 40 L HA 0.576 4.916 4.340 -0.001 0.000 0.283 40 L C -0.906 175.963 176.870 -0.003 0.000 1.015 40 L CA -0.205 54.675 54.840 0.067 0.000 0.831 40 L CB 1.149 43.256 42.059 0.080 0.000 1.217 40 L HN 0.719 nan 8.230 nan 0.000 0.420 41 M N 6.560 126.164 119.600 0.007 0.000 2.113 41 M HA 0.471 4.951 4.480 -0.001 0.000 0.352 41 M C -0.864 175.353 176.300 -0.138 0.000 1.170 41 M CA -0.019 55.224 55.300 -0.094 0.000 1.053 41 M CB 1.160 33.812 32.600 0.086 0.000 1.601 41 M HN 0.460 nan 8.290 nan 0.000 0.459 42 I N 3.426 123.779 120.570 -0.362 0.000 2.378 42 I HA 0.439 4.609 4.170 -0.001 0.000 0.291 42 I C -1.158 174.617 176.117 -0.570 0.000 0.992 42 I CA -0.452 60.647 61.300 -0.335 0.000 1.154 42 I CB 1.166 39.006 38.000 -0.267 0.000 1.315 42 I HN 0.504 nan 8.210 nan 0.000 0.448 43 F N 5.099 124.878 119.950 -0.285 0.000 2.467 43 F HA 0.412 4.938 4.527 -0.001 0.000 0.336 43 F C 0.308 175.886 175.800 -0.370 0.000 1.123 43 F CA -0.321 57.530 58.000 -0.248 0.000 0.964 43 F CB 1.311 40.206 39.000 -0.175 0.000 1.136 43 F HN 0.334 nan 8.300 nan 0.000 0.447 44 F N 0.838 120.771 119.950 -0.029 0.000 2.720 44 F HA 0.243 4.770 4.527 -0.001 0.000 0.301 44 F C 0.246 175.962 175.800 -0.139 0.000 1.103 44 F CA -0.199 57.765 58.000 -0.059 0.000 1.291 44 F CB 0.126 39.084 39.000 -0.069 0.000 1.086 44 F HN 0.351 nan 8.300 nan 0.000 0.592 45 N N -1.880 116.778 118.700 -0.071 0.000 2.571 45 N HA 0.333 5.072 4.740 -0.001 0.000 0.273 45 N C -0.754 174.616 175.510 -0.234 0.000 1.340 45 N CA -0.694 52.147 53.050 -0.349 0.000 0.789 45 N CB 1.129 38.920 38.487 -1.160 0.000 1.514 45 N HN -0.311 nan 8.380 nan 0.000 0.499 46 S N -0.050 115.498 115.700 -0.254 0.000 2.580 46 S HA 0.475 4.944 4.470 -0.001 0.000 0.266 46 S C -0.209 174.330 174.600 -0.102 0.000 1.354 46 S CA -0.122 57.985 58.200 -0.154 0.000 1.008 46 S CB 0.333 63.484 63.200 -0.082 0.000 0.898 46 S HN 0.514 nan 8.310 nan 0.000 0.555 47 S N 0.586 116.208 115.700 -0.131 0.000 2.602 47 S HA 0.307 4.777 4.470 -0.001 0.000 0.301 47 S C -0.351 174.180 174.600 -0.115 0.000 1.091 47 S CA -0.753 57.410 58.200 -0.062 0.000 0.895 47 S CB 0.439 63.639 63.200 0.001 0.000 1.090 47 S HN 0.605 nan 8.310 nan 0.000 0.449 48 L N 4.101 125.314 121.223 -0.017 0.000 2.590 48 L HA 0.399 4.738 4.340 -0.001 0.000 0.181 48 L C 2.185 179.062 176.870 0.013 0.000 1.134 48 L CA 0.416 55.242 54.840 -0.024 0.000 0.850 48 L CB -0.448 41.611 42.059 -0.000 0.000 1.172 48 L HN 0.810 nan 8.230 nan 0.000 0.498 49 R N -0.314 120.219 120.500 0.056 0.000 2.082 49 R HA -0.144 4.196 4.340 -0.001 0.000 0.234 49 R C 2.060 178.426 176.300 0.109 0.000 1.136 49 R CA 2.430 58.572 56.100 0.071 0.000 0.935 49 R CB -0.725 29.623 30.300 0.080 0.000 0.842 49 R HN 0.364 nan 8.270 nan 0.000 0.430 50 T N 0.569 115.234 114.554 0.185 0.000 2.746 50 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 50 T C 1.751 176.634 174.700 0.305 0.000 1.039 50 T CA 1.552 63.818 62.100 0.276 0.000 1.142 50 T CB -0.233 68.871 68.868 0.394 0.000 0.866 50 T HN 0.303 nan 8.240 nan 0.000 0.444 51 R N 0.225 120.853 120.500 0.214 0.000 2.083 51 R HA -0.099 4.240 4.340 -0.001 0.000 0.237 51 R C 2.090 178.439 176.300 0.082 0.000 1.137 51 R CA 1.369 57.516 56.100 0.078 0.000 0.951 51 R CB -0.345 29.754 30.300 -0.335 0.000 0.851 51 R HN 0.231 nan 8.270 nan 0.000 0.434 52 L N 0.581 121.830 121.223 0.043 0.000 2.034 52 L HA -0.066 4.274 4.340 -0.001 0.000 0.203 52 L C 2.709 179.609 176.870 0.049 0.000 1.074 52 L CA 2.090 56.950 54.840 0.034 0.000 0.748 52 L CB -0.936 41.130 42.059 0.013 0.000 0.905 52 L HN 0.357 nan 8.230 nan 0.000 0.439 53 S N -1.808 113.922 115.700 0.051 0.000 2.374 53 S HA -0.243 4.226 4.470 -0.001 0.000 0.227 53 S C 1.925 176.545 174.600 0.033 0.000 1.037 53 S CA 1.989 60.205 58.200 0.027 0.000 1.024 53 S CB -1.073 62.137 63.200 0.017 0.000 0.861 53 S HN 0.471 nan 8.310 nan 0.000 0.456 54 T N 2.178 116.789 114.554 0.094 0.000 2.821 54 T HA -0.053 4.297 4.350 -0.001 0.000 0.267 54 T C 2.027 176.781 174.700 0.090 0.000 1.046 54 T CA 1.518 63.684 62.100 0.109 0.000 1.139 54 T CB -0.358 68.651 68.868 0.235 0.000 0.871 54 T HN 0.576 nan 8.240 nan 0.000 0.454 55 Q N 0.565 120.423 119.800 0.097 0.000 2.079 55 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 55 Q C 2.386 178.413 176.000 0.044 0.000 0.974 55 Q CA 1.126 56.977 55.803 0.078 0.000 0.840 55 Q CB -0.167 28.615 28.738 0.074 0.000 0.898 55 Q HN 0.227 nan 8.270 nan 0.000 0.430 56 K N 1.278 121.693 120.400 0.025 0.000 2.026 56 K HA -0.130 4.190 4.320 -0.001 0.000 0.208 56 K C 1.865 178.435 176.600 -0.050 0.000 1.048 56 K CA 1.529 57.815 56.287 -0.001 0.000 0.929 56 K CB -0.587 31.904 32.500 -0.014 0.000 0.713 56 K HN 0.180 nan 8.250 nan 0.000 0.439 57 A N 0.619 123.401 122.820 -0.063 0.000 1.883 57 A HA -0.134 4.186 4.320 -0.001 0.000 0.217 57 A C 2.413 179.947 177.584 -0.084 0.000 1.186 57 A CA 2.449 54.420 52.037 -0.109 0.000 0.624 57 A CB -1.271 17.654 19.000 -0.125 0.000 0.822 57 A HN 0.447 nan 8.150 nan 0.000 0.444 58 A N -0.482 122.320 122.820 -0.031 0.000 1.940 58 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 58 A C 2.168 179.763 177.584 0.018 0.000 1.176 58 A CA 1.565 53.602 52.037 0.000 0.000 0.631 58 A CB -0.595 18.433 19.000 0.046 0.000 0.814 58 A HN 0.495 nan 8.150 nan 0.000 0.446 59 L N -0.355 120.885 121.223 0.028 0.000 2.093 59 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 59 L C 2.079 178.999 176.870 0.084 0.000 1.085 59 L CA 0.918 55.805 54.840 0.079 0.000 0.755 59 L CB -0.643 41.483 42.059 0.112 0.000 0.904 59 L HN 0.338 nan 8.230 nan 0.000 0.435 60 N N 0.455 119.105 118.700 -0.083 0.000 2.272 60 N HA -0.129 4.610 4.740 -0.001 0.000 0.185 60 N C 1.492 176.963 175.510 -0.065 0.000 1.014 60 N CA 1.209 54.072 53.050 -0.311 0.000 0.870 60 N CB -0.122 38.097 38.487 -0.447 0.000 0.975 60 N HN 0.365 nan 8.380 nan 0.000 0.433 61 L N -0.540 120.680 121.223 -0.004 0.000 2.741 61 L HA 0.268 4.607 4.340 -0.001 0.000 0.237 61 L C 0.978 177.894 176.870 0.077 0.000 1.178 61 L CA -0.199 54.669 54.840 0.047 0.000 0.973 61 L CB -0.204 41.860 42.059 0.007 0.000 1.255 61 L HN 0.065 nan 8.230 nan 0.000 0.498 62 G N 0.667 109.529 108.800 0.103 0.000 2.258 62 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.274 62 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.274 62 G C 0.307 175.251 174.900 0.074 0.000 1.021 62 G CA 0.387 45.547 45.100 0.101 0.000 0.798 62 G HN 0.314 nan 8.290 nan 0.000 0.507 63 M N -0.623 119.016 119.600 0.065 0.000 2.245 63 M HA 0.272 4.751 4.480 -0.001 0.000 0.292 63 M C 0.809 177.146 176.300 0.061 0.000 1.176 63 M CA -0.294 55.041 55.300 0.059 0.000 1.035 63 M CB 0.605 33.237 32.600 0.054 0.000 1.440 63 M HN 0.227 nan 8.290 nan 0.000 0.494 64 N N -0.538 118.199 118.700 0.061 0.000 2.473 64 N HA 0.486 5.225 4.740 -0.001 0.000 0.291 64 N C -1.567 173.984 175.510 0.068 0.000 1.083 64 N CA -0.600 52.486 53.050 0.060 0.000 0.951 64 N CB 1.695 40.216 38.487 0.057 0.000 1.164 64 N HN 0.195 nan 8.380 nan 0.000 0.480 65 V N 3.212 123.165 119.914 0.066 0.000 2.588 65 V HA 0.464 4.584 4.120 -0.001 0.000 0.304 65 V C -0.393 175.742 176.094 0.068 0.000 1.042 65 V CA -0.592 61.753 62.300 0.075 0.000 0.877 65 V CB 1.604 33.474 31.823 0.078 0.000 0.996 65 V HN 0.572 nan 8.190 nan 0.000 0.425 66 I N 4.809 125.425 120.570 0.076 0.000 2.439 66 I HA 0.394 4.563 4.170 -0.001 0.000 0.283 66 I C -0.688 175.475 176.117 0.077 0.000 1.023 66 I CA -0.687 60.653 61.300 0.066 0.000 1.100 66 I CB 2.052 40.092 38.000 0.066 0.000 1.238 66 I HN 0.267 nan 8.210 nan 0.000 0.445 67 V N 6.935 126.895 119.914 0.076 0.000 2.383 67 V HA 0.331 4.451 4.120 -0.001 0.000 0.275 67 V C -0.085 176.055 176.094 0.076 0.000 1.036 67 V CA -0.465 61.901 62.300 0.109 0.000 0.889 67 V CB 1.908 33.799 31.823 0.112 0.000 0.985 67 V HN 0.447 nan 8.190 nan 0.000 0.459 68 L N 4.804 126.078 121.223 0.085 0.000 2.319 68 L HA 0.565 4.905 4.340 -0.001 0.000 0.281 68 L C -0.668 176.217 176.870 0.024 0.000 1.005 68 L CA -0.162 54.697 54.840 0.031 0.000 0.828 68 L CB 1.740 43.807 42.059 0.013 0.000 1.227 68 L HN 0.581 nan 8.230 nan 0.000 0.415 69 D N 6.185 126.576 120.400 -0.015 0.000 2.564 69 D HA 0.240 4.880 4.640 -0.001 0.000 0.226 69 D C 0.674 176.910 176.300 -0.106 0.000 1.149 69 D CA -0.019 53.954 54.000 -0.046 0.000 0.994 69 D CB 0.818 41.577 40.800 -0.068 0.000 1.029 69 D HN 0.516 nan 8.370 nan 0.000 0.517 70 I N 1.881 122.344 120.570 -0.179 0.000 2.932 70 I HA -0.244 3.925 4.170 -0.001 0.000 0.295 70 I C 1.011 177.040 176.117 -0.147 0.000 1.227 70 I CA 0.782 61.964 61.300 -0.196 0.000 1.429 70 I CB 0.345 38.119 38.000 -0.378 0.000 1.339 70 I HN 0.408 nan 8.210 nan 0.000 0.589 71 N N 2.544 121.195 118.700 -0.081 0.000 2.884 71 N HA -0.212 4.527 4.740 -0.001 0.000 0.193 71 N C 0.740 176.209 175.510 -0.068 0.000 1.204 71 N CA 1.615 54.641 53.050 -0.040 0.000 1.296 71 N CB -0.721 37.757 38.487 -0.016 0.000 0.951 71 N HN 0.693 nan 8.380 nan 0.000 0.548 72 Q N -0.260 119.485 119.800 -0.092 0.000 2.252 72 Q HA 0.260 4.599 4.340 -0.001 0.000 0.195 72 Q C 2.107 178.025 176.000 -0.138 0.000 0.974 72 Q CA 1.222 56.966 55.803 -0.099 0.000 0.846 72 Q CB -0.101 28.585 28.738 -0.087 0.000 0.943 72 Q HN 0.389 nan 8.270 nan 0.000 0.516 73 G N 0.272 108.986 108.800 -0.143 0.000 2.603 73 G HA2 0.291 4.251 3.960 -0.001 0.000 0.214 73 G HA3 0.291 4.251 3.960 -0.001 0.000 0.214 73 G C 0.497 175.231 174.900 -0.277 0.000 1.140 73 G CA 0.611 45.603 45.100 -0.180 0.000 0.800 73 G HN 0.345 nan 8.290 nan 0.000 0.533 74 A N -0.457 122.213 122.820 -0.249 0.000 3.068 74 A HA 0.727 5.047 4.320 -0.001 0.000 0.229 74 A C -1.229 176.100 177.584 -0.425 0.000 1.561 74 A CA -0.827 51.015 52.037 -0.325 0.000 0.876 74 A CB 0.331 19.289 19.000 -0.070 0.000 1.700 74 A HN 0.244 nan 8.150 nan 0.000 0.535 75 W N 0.553 121.864 121.300 0.020 0.000 2.478 75 W HA 0.552 5.212 4.660 -0.001 0.000 0.318 75 W C -0.249 176.292 176.519 0.037 0.000 1.062 75 W CA -0.545 56.816 57.345 0.027 0.000 1.210 75 W CB 0.871 30.350 29.460 0.031 0.000 1.325 75 W HN 0.442 nan 8.180 nan 0.000 0.496 76 K N 3.245 123.789 120.400 0.239 0.000 2.484 76 K HA 0.126 4.446 4.320 -0.001 0.000 0.280 76 K C -0.209 176.496 176.600 0.176 0.000 1.013 76 K CA -0.018 56.371 56.287 0.171 0.000 1.029 76 K CB 0.330 32.908 32.500 0.131 0.000 0.902 76 K HN 0.346 nan 8.250 nan 0.000 0.481 77 L N 2.115 123.436 121.223 0.164 0.000 2.357 77 L HA 0.225 4.565 4.340 -0.001 0.000 0.273 77 L C 0.299 177.175 176.870 0.010 0.000 1.080 77 L CA -0.786 54.118 54.840 0.107 0.000 0.803 77 L CB 0.951 43.105 42.059 0.159 0.000 1.174 77 L HN 0.570 nan 8.230 nan 0.000 0.443 78 E N 0.574 120.705 120.200 -0.115 0.000 2.081 78 E HA 0.094 4.444 4.350 -0.001 0.000 0.281 78 E C 0.430 176.741 176.600 -0.482 0.000 0.986 78 E CA -0.170 56.097 56.400 -0.221 0.000 0.796 78 E CB 1.555 31.146 29.700 -0.181 0.000 1.085 78 E HN 0.566 nan 8.360 nan 0.000 0.398 79 T N 2.524 116.934 114.554 -0.239 0.000 2.978 79 T HA -0.011 4.339 4.350 -0.001 0.000 0.262 79 T C 0.392 175.042 174.700 -0.084 0.000 1.063 79 T CA 0.510 62.514 62.100 -0.160 0.000 1.140 79 T CB -0.090 68.766 68.868 -0.021 0.000 0.886 79 T HN 0.544 nan 8.240 nan 0.000 0.470 80 E N 1.427 121.599 120.200 -0.047 0.000 2.338 80 E HA 0.205 4.554 4.350 -0.001 0.000 0.272 80 E C -0.090 176.665 176.600 0.258 0.000 1.029 80 E CA -0.560 55.883 56.400 0.071 0.000 0.872 80 E CB 0.640 30.355 29.700 0.025 0.000 1.015 80 E HN 0.277 nan 8.360 nan 0.000 0.417 81 R N 2.243 122.881 120.500 0.229 0.000 2.457 81 R HA 0.345 4.684 4.340 -0.001 0.000 0.284 81 R C 0.386 176.738 176.300 0.086 0.000 1.024 81 R CA 0.738 56.953 56.100 0.192 0.000 1.025 81 R CB 0.852 31.206 30.300 0.090 0.000 1.063 81 R HN 0.780 nan 8.270 nan 0.000 0.493 82 G N 1.513 110.329 108.800 0.027 0.000 2.143 82 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.248 82 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.248 82 G C -0.289 174.627 174.900 0.028 0.000 0.991 82 G CA 0.222 45.328 45.100 0.010 0.000 0.689 82 G HN 0.434 nan 8.290 nan 0.000 0.522 83 V N 0.764 120.712 119.914 0.057 0.000 2.837 83 V HA 0.567 4.687 4.120 -0.001 0.000 0.310 83 V C 1.077 177.197 176.094 0.042 0.000 1.059 83 V CA -0.818 61.513 62.300 0.051 0.000 1.004 83 V CB 1.870 33.733 31.823 0.067 0.000 1.045 83 V HN 0.265 nan 8.190 nan 0.000 0.465 84 I N 3.261 123.849 120.570 0.029 0.000 2.301 84 I HA 0.230 4.399 4.170 -0.001 0.000 0.292 84 I C 0.523 176.656 176.117 0.028 0.000 1.046 84 I CA 0.052 61.365 61.300 0.021 0.000 1.282 84 I CB 0.905 38.912 38.000 0.012 0.000 1.409 84 I HN 0.538 nan 8.210 nan 0.000 0.484 85 M N 6.139 125.759 119.600 0.034 0.000 3.705 85 M HA -0.003 4.476 4.480 -0.001 0.000 0.191 85 M C -0.009 176.302 176.300 0.018 0.000 1.570 85 M CA 0.155 55.476 55.300 0.035 0.000 1.714 85 M CB -0.750 31.878 32.600 0.046 0.000 1.148 85 M HN 0.462 nan 8.290 nan 0.000 0.547 86 D N -0.659 119.751 120.400 0.016 0.000 2.895 86 D HA 0.350 4.990 4.640 -0.001 0.000 0.258 86 D C 0.448 176.757 176.300 0.015 0.000 1.311 86 D CA -0.208 53.799 54.000 0.011 0.000 0.843 86 D CB 0.242 41.047 40.800 0.009 0.000 1.055 86 D HN 0.421 nan 8.370 nan 0.000 0.486 87 G N -0.094 108.718 108.800 0.020 0.000 3.111 87 G HA2 0.099 4.059 3.960 -0.001 0.000 0.158 87 G HA3 0.099 4.059 3.960 -0.001 0.000 0.158 87 G C 0.245 175.164 174.900 0.032 0.000 1.161 87 G CA -0.078 45.036 45.100 0.024 0.000 1.025 87 G HN 0.081 nan 8.290 nan 0.000 0.619 88 D N 0.253 120.675 120.400 0.036 0.000 2.126 88 D HA -0.060 4.579 4.640 -0.001 0.000 0.190 88 D C 0.740 177.078 176.300 0.063 0.000 1.001 88 D CA 1.200 55.228 54.000 0.047 0.000 0.841 88 D CB 0.007 40.832 40.800 0.042 0.000 0.949 88 D HN 0.098 nan 8.370 nan 0.000 0.446 89 K N 0.510 120.943 120.400 0.055 0.000 2.218 89 K HA 0.169 4.488 4.320 -0.001 0.000 0.276 89 K C 0.936 177.567 176.600 0.052 0.000 1.022 89 K CA 0.018 56.346 56.287 0.067 0.000 0.946 89 K CB 1.004 33.532 32.500 0.046 0.000 1.000 89 K HN -0.036 nan 8.250 nan 0.000 0.468 90 E N 1.021 121.261 120.200 0.067 0.000 2.340 90 E HA 0.016 4.365 4.350 -0.001 0.000 0.198 90 E C -0.377 176.166 176.600 -0.094 0.000 0.961 90 E CA 0.472 56.846 56.400 -0.044 0.000 0.905 90 E CB 0.634 30.267 29.700 -0.112 0.000 0.884 90 E HN 0.629 nan 8.360 nan 0.000 0.491 91 E N -0.080 120.122 120.200 0.003 0.000 2.288 91 E HA 0.168 4.518 4.350 -0.001 0.000 0.268 91 E C -1.067 175.580 176.600 0.078 0.000 0.885 91 E CA -0.563 55.849 56.400 0.019 0.000 0.767 91 E CB 1.529 31.255 29.700 0.044 0.000 1.220 91 E HN -0.052 nan 8.360 nan 0.000 0.427 92 H N 4.004 123.080 119.070 0.010 0.000 2.463 92 H HA 0.140 4.696 4.556 -0.001 0.000 0.332 92 H C 0.802 176.146 175.328 0.028 0.000 1.127 92 H CA -0.388 55.673 56.048 0.020 0.000 1.238 92 H CB 1.838 31.597 29.762 -0.005 0.000 1.478 92 H HN 0.615 nan 8.280 nan 0.000 0.499 93 L N 4.800 126.013 121.223 -0.017 0.000 2.129 93 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 93 L C 1.984 178.954 176.870 0.167 0.000 1.087 93 L CA 1.463 56.354 54.840 0.085 0.000 0.757 93 L CB -0.596 41.472 42.059 0.015 0.000 0.896 93 L HN 0.718 nan 8.230 nan 0.000 0.434 94 L N -0.772 120.699 121.223 0.414 0.000 2.131 94 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 94 L C 2.435 179.296 176.870 -0.015 0.000 1.092 94 L CA 1.015 55.908 54.840 0.089 0.000 0.759 94 L CB -0.608 41.391 42.059 -0.100 0.000 0.903 94 L HN 0.372 nan 8.230 nan 0.000 0.435 95 E N -0.058 120.163 120.200 0.034 0.000 2.127 95 E HA -0.003 4.346 4.350 -0.001 0.000 0.191 95 E C 2.319 178.920 176.600 0.002 0.000 0.964 95 E CA 1.017 57.413 56.400 -0.006 0.000 0.832 95 E CB -0.463 29.240 29.700 0.005 0.000 0.790 95 E HN 0.327 nan 8.360 nan 0.000 0.465 96 A N 2.310 125.153 122.820 0.037 0.000 1.884 96 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 96 A C 2.411 179.979 177.584 -0.026 0.000 1.197 96 A CA 1.800 53.864 52.037 0.044 0.000 0.637 96 A CB -1.004 18.052 19.000 0.093 0.000 0.827 96 A HN 0.189 nan 8.150 nan 0.000 0.450 97 I N -0.068 120.420 120.570 -0.136 0.000 2.099 97 I HA -0.211 3.959 4.170 -0.001 0.000 0.239 97 I C -0.455 175.577 176.117 -0.141 0.000 1.066 97 I CA 1.874 62.995 61.300 -0.298 0.000 1.324 97 I CB -1.334 36.369 38.000 -0.495 0.000 1.037 97 I HN 0.233 nan 8.210 nan 0.000 0.401 98 P HA -0.130 nan 4.420 nan 0.000 0.215 98 P C 1.983 179.220 177.300 -0.105 0.000 1.153 98 P CA 1.248 64.305 63.100 -0.072 0.000 0.853 98 P CB 0.002 31.663 31.700 -0.065 0.000 0.788 99 V N -0.694 119.167 119.914 -0.088 0.000 2.255 99 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 99 V C 2.414 178.385 176.094 -0.205 0.000 1.051 99 V CA 2.108 64.336 62.300 -0.120 0.000 1.018 99 V CB -1.242 30.586 31.823 0.009 0.000 0.641 99 V HN 0.105 nan 8.190 nan 0.000 0.445 100 M N 0.339 119.909 119.600 -0.049 0.000 2.149 100 M HA -0.110 4.369 4.480 -0.001 0.000 0.261 100 M C 2.267 178.536 176.300 -0.052 0.000 1.064 100 M CA 2.094 57.411 55.300 0.027 0.000 1.102 100 M CB -0.969 31.701 32.600 0.117 0.000 1.369 100 M HN 0.488 nan 8.290 nan 0.000 0.408 101 G N -0.556 108.198 108.800 -0.077 0.000 2.470 101 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 101 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 101 G C 1.438 176.249 174.900 -0.149 0.000 1.121 101 G CA 0.745 45.809 45.100 -0.061 0.000 0.766 101 G HN 0.481 nan 8.290 nan 0.000 0.553 102 C N -0.579 118.503 119.300 -0.362 0.000 2.419 102 C HA 0.021 4.481 4.460 -0.001 0.000 0.281 102 C C 1.760 176.502 174.990 -0.413 0.000 1.336 102 C CA 0.378 59.092 59.018 -0.507 0.000 1.770 102 C CB -1.044 26.172 27.740 -0.873 0.000 1.929 102 C HN 0.634 nan 8.230 nan 0.000 0.509 103 Y N -0.538 119.788 120.300 0.044 0.000 2.555 103 Y HA 0.309 4.859 4.550 -0.001 0.000 0.259 103 Y C 1.104 177.032 175.900 0.046 0.000 1.179 103 Y CA -0.815 57.310 58.100 0.042 0.000 1.230 103 Y CB -0.257 38.228 38.460 0.042 0.000 1.146 103 Y HN 0.464 nan 8.280 nan 0.000 0.526 104 C N -3.003 116.376 119.300 0.132 0.000 3.318 104 C HA 0.507 4.966 4.460 -0.001 0.000 0.329 104 C C 0.434 175.473 174.990 0.081 0.000 1.449 104 C CA -0.668 58.418 59.018 0.112 0.000 1.397 104 C CB 1.927 29.736 27.740 0.114 0.000 1.810 104 C HN 0.258 nan 8.230 nan 0.000 0.449 105 D N -0.088 120.362 120.400 0.084 0.000 2.431 105 D HA 0.326 4.965 4.640 -0.001 0.000 0.227 105 D C 0.136 176.488 176.300 0.087 0.000 1.030 105 D CA 1.028 55.073 54.000 0.074 0.000 0.897 105 D CB 0.754 41.594 40.800 0.068 0.000 1.058 105 D HN 0.593 nan 8.370 nan 0.000 0.500 106 I N 1.074 121.710 120.570 0.110 0.000 2.769 106 I HA 0.366 4.536 4.170 -0.001 0.000 0.298 106 I C -0.873 175.327 176.117 0.137 0.000 1.128 106 I CA -0.756 60.634 61.300 0.149 0.000 1.031 106 I CB 3.161 41.281 38.000 0.199 0.000 1.235 106 I HN -0.331 nan 8.210 nan 0.000 0.423 107 I N 3.005 123.631 120.570 0.093 0.000 2.509 107 I HA 0.561 4.730 4.170 -0.001 0.000 0.293 107 I C 0.063 175.912 176.117 -0.447 0.000 1.020 107 I CA -0.505 60.759 61.300 -0.060 0.000 1.088 107 I CB 2.239 40.251 38.000 0.019 0.000 1.267 107 I HN 0.659 nan 8.210 nan 0.000 0.430 108 G N 5.277 113.649 108.800 -0.713 0.000 2.478 108 G HA2 0.655 4.614 3.960 -0.001 0.000 0.317 108 G HA3 0.655 4.614 3.960 -0.001 0.000 0.317 108 G C -1.117 173.289 174.900 -0.823 0.000 1.259 108 G CA -0.346 43.899 45.100 -1.425 0.000 0.933 108 G HN 0.327 nan 8.290 nan 0.000 0.478 109 V N 1.895 121.357 119.914 -0.755 0.000 2.656 109 V HA 0.632 4.752 4.120 -0.001 0.000 0.307 109 V C -0.060 175.753 176.094 -0.469 0.000 1.051 109 V CA -1.099 60.817 62.300 -0.640 0.000 0.893 109 V CB 1.897 33.224 31.823 -0.828 0.000 0.999 109 V HN 0.863 nan 8.190 nan 0.000 0.426 110 R N 2.339 122.599 120.500 -0.399 0.000 2.393 110 R HA 0.713 5.052 4.340 -0.001 0.000 0.315 110 R C -0.871 175.423 176.300 -0.011 0.000 0.952 110 R CA -0.108 55.867 56.100 -0.209 0.000 0.842 110 R CB 1.599 31.760 30.300 -0.232 0.000 1.163 110 R HN 0.772 nan 8.270 nan 0.000 0.450 111 S N 5.827 121.531 115.700 0.006 0.000 2.571 111 S HA 0.344 4.814 4.470 -0.001 0.000 0.238 111 S C -0.937 173.734 174.600 0.119 0.000 1.153 111 S CA -0.708 57.486 58.200 -0.010 0.000 1.141 111 S CB 0.102 63.158 63.200 -0.239 0.000 1.133 111 S HN 0.446 nan 8.310 nan 0.000 0.464 112 F N 2.762 122.650 119.950 -0.102 0.000 2.589 112 F HA 0.385 4.912 4.527 -0.001 0.000 0.352 112 F C 1.416 177.123 175.800 -0.156 0.000 1.168 112 F CA -0.718 57.197 58.000 -0.141 0.000 1.353 112 F CB 0.050 38.975 39.000 -0.125 0.000 1.116 112 F HN 0.667 nan 8.300 nan 0.000 0.608 113 A N 4.102 126.882 122.820 -0.066 0.000 2.498 113 A HA 0.154 4.473 4.320 -0.001 0.000 0.239 113 A C 1.268 178.790 177.584 -0.102 0.000 1.068 113 A CA -0.269 51.710 52.037 -0.096 0.000 0.766 113 A CB 0.138 19.018 19.000 -0.201 0.000 1.003 113 A HN 0.831 nan 8.150 nan 0.000 0.497 114 R N 1.264 121.819 120.500 0.092 0.000 2.280 114 R HA 0.175 4.515 4.340 -0.001 0.000 0.195 114 R C -0.303 176.143 176.300 0.244 0.000 0.935 114 R CA 0.273 56.450 56.100 0.129 0.000 1.033 114 R CB -0.144 30.264 30.300 0.179 0.000 0.964 114 R HN 0.856 nan 8.270 nan 0.000 0.489 115 F N 0.490 120.566 119.950 0.210 0.000 3.084 115 F HA -0.333 4.193 4.527 -0.001 0.000 0.286 115 F C 0.832 176.748 175.800 0.193 0.000 0.855 115 F CA 0.176 58.263 58.000 0.145 0.000 1.091 115 F CB -0.845 38.135 39.000 -0.034 0.000 1.177 115 F HN 0.265 nan 8.300 nan 0.000 0.542 116 E N -0.132 120.308 120.200 0.400 0.000 2.251 116 E HA 0.029 4.378 4.350 -0.001 0.000 0.194 116 E C 0.865 177.609 176.600 0.241 0.000 0.964 116 E CA 0.348 56.892 56.400 0.240 0.000 0.868 116 E CB 0.222 29.995 29.700 0.122 0.000 0.828 116 E HN 0.261 nan 8.360 nan 0.000 0.481 117 N N 0.261 119.152 118.700 0.317 0.000 2.519 117 N HA 0.069 4.808 4.740 -0.001 0.000 0.291 117 N C -0.082 175.570 175.510 0.237 0.000 1.107 117 N CA -0.123 53.064 53.050 0.229 0.000 0.904 117 N CB 1.419 39.996 38.487 0.149 0.000 1.500 117 N HN -0.088 nan 8.380 nan 0.000 0.510 118 R N 2.490 122.945 120.500 -0.074 0.000 2.096 118 R HA -0.144 4.195 4.340 -0.001 0.000 0.240 118 R C 1.247 177.521 176.300 -0.042 0.000 1.139 118 R CA 1.743 57.522 56.100 -0.534 0.000 0.952 118 R CB 0.129 29.791 30.300 -1.062 0.000 0.854 118 R HN 0.696 nan 8.270 nan 0.000 0.436 119 E N -0.789 119.415 120.200 0.006 0.000 2.038 119 E HA -0.260 4.089 4.350 -0.001 0.000 0.195 119 E C 1.818 178.524 176.600 0.177 0.000 1.000 119 E CA 1.603 58.056 56.400 0.088 0.000 0.803 119 E CB -0.277 29.462 29.700 0.065 0.000 0.750 119 E HN 0.380 nan 8.360 nan 0.000 0.448 120 Y N 1.959 122.310 120.300 0.084 0.000 2.114 120 Y HA -0.293 4.257 4.550 -0.001 0.000 0.282 120 Y C 1.892 177.863 175.900 0.117 0.000 1.165 120 Y CA 2.131 60.286 58.100 0.092 0.000 1.148 120 Y CB -0.163 38.352 38.460 0.092 0.000 0.972 120 Y HN 0.071 nan 8.280 nan 0.000 0.504 121 D N -1.028 119.535 120.400 0.272 0.000 2.077 121 D HA -0.205 4.435 4.640 -0.001 0.000 0.196 121 D C 2.012 178.355 176.300 0.071 0.000 0.986 121 D CA 1.751 55.866 54.000 0.192 0.000 0.829 121 D CB -0.786 40.287 40.800 0.455 0.000 0.983 121 D HN 0.398 nan 8.370 nan 0.000 0.453 122 Y N 1.026 121.383 120.300 0.096 0.000 2.497 122 Y HA -0.030 4.520 4.550 -0.001 0.000 0.292 122 Y C 1.860 177.782 175.900 0.037 0.000 1.137 122 Y CA 0.653 58.813 58.100 0.099 0.000 1.285 122 Y CB -0.126 38.416 38.460 0.137 0.000 0.991 122 Y HN -0.022 nan 8.280 nan 0.000 0.556 123 N N 0.377 119.132 118.700 0.091 0.000 2.461 123 N HA -0.081 4.659 4.740 -0.001 0.000 0.188 123 N C -0.123 175.348 175.510 -0.066 0.000 1.134 123 N CA 0.567 53.627 53.050 0.016 0.000 0.878 123 N CB -0.094 38.397 38.487 0.007 0.000 0.972 123 N HN 0.241 nan 8.380 nan 0.000 0.456 124 E N -0.042 120.088 120.200 -0.116 0.000 2.228 124 E HA -0.173 4.176 4.350 -0.001 0.000 0.213 124 E C 1.020 177.498 176.600 -0.204 0.000 1.282 124 E CA 0.059 56.360 56.400 -0.165 0.000 0.707 124 E CB -1.714 27.923 29.700 -0.104 0.000 1.150 124 E HN 0.091 nan 8.360 nan 0.000 0.362 125 V N 0.048 119.749 119.914 -0.355 0.000 2.252 125 V HA -0.320 3.800 4.120 -0.001 0.000 0.249 125 V C 2.427 178.406 176.094 -0.191 0.000 1.056 125 V CA 2.552 64.656 62.300 -0.326 0.000 1.022 125 V CB -0.363 31.090 31.823 -0.618 0.000 0.641 125 V HN 0.419 nan 8.190 nan 0.000 0.445 126 I N -0.611 119.822 120.570 -0.229 0.000 2.076 126 I HA -0.262 3.908 4.170 -0.001 0.000 0.237 126 I C 2.424 178.595 176.117 0.089 0.000 1.059 126 I CA 2.030 63.306 61.300 -0.039 0.000 1.317 126 I CB -0.469 37.465 38.000 -0.109 0.000 1.037 126 I HN 0.304 nan 8.210 nan 0.000 0.398 127 I N 1.362 121.918 120.570 -0.023 0.000 2.248 127 I HA -0.345 3.824 4.170 -0.001 0.000 0.248 127 I C 2.136 178.286 176.117 0.055 0.000 1.107 127 I CA 1.860 63.151 61.300 -0.015 0.000 1.373 127 I CB -0.603 37.341 38.000 -0.092 0.000 1.055 127 I HN 0.249 nan 8.210 nan 0.000 0.418 128 N N 0.161 118.862 118.700 0.002 0.000 2.270 128 N HA -0.151 4.589 4.740 -0.001 0.000 0.181 128 N C 1.782 177.271 175.510 -0.035 0.000 1.016 128 N CA 1.098 54.136 53.050 -0.020 0.000 0.870 128 N CB -0.152 38.304 38.487 -0.052 0.000 0.979 128 N HN 0.612 nan 8.380 nan 0.000 0.431 129 Q N -0.803 118.998 119.800 0.002 0.000 2.230 129 Q HA -0.013 4.326 4.340 -0.001 0.000 0.202 129 Q C 1.429 177.375 176.000 -0.090 0.000 0.963 129 Q CA 0.755 56.514 55.803 -0.073 0.000 0.866 129 Q CB -0.037 28.724 28.738 0.040 0.000 0.931 129 Q HN 0.303 nan 8.270 nan 0.000 0.452 130 F N 0.450 120.366 119.950 -0.055 0.000 2.146 130 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 130 F C 2.021 177.786 175.800 -0.059 0.000 1.096 130 F CA 0.949 58.933 58.000 -0.026 0.000 1.275 130 F CB -0.117 38.871 39.000 -0.021 0.000 1.008 130 F HN 0.014 nan 8.300 nan 0.000 0.480 131 I N -0.669 119.965 120.570 0.106 0.000 2.226 131 I HA -0.299 3.870 4.170 -0.001 0.000 0.245 131 I C 2.300 178.375 176.117 -0.069 0.000 1.100 131 I CA 1.211 62.525 61.300 0.024 0.000 1.374 131 I CB -0.400 37.603 38.000 0.006 0.000 1.057 131 I HN 0.126 nan 8.210 nan 0.000 0.413 132 Q N -0.163 119.513 119.800 -0.208 0.000 2.083 132 Q HA -0.122 4.218 4.340 -0.001 0.000 0.198 132 Q C 1.766 177.518 176.000 -0.413 0.000 0.969 132 Q CA 1.459 57.017 55.803 -0.409 0.000 0.838 132 Q CB 0.065 28.343 28.738 -0.767 0.000 0.900 132 Q HN 0.546 nan 8.270 nan 0.000 0.436 133 H N -2.098 116.951 119.070 -0.035 0.000 2.893 133 H HA 0.291 4.846 4.556 -0.001 0.000 0.270 133 H C 1.718 177.001 175.328 -0.074 0.000 1.095 133 H CA 0.801 56.813 56.048 -0.061 0.000 1.186 133 H CB 0.288 30.000 29.762 -0.084 0.000 1.562 133 H HN 0.261 nan 8.280 nan 0.000 0.536 134 S N 0.369 116.076 115.700 0.012 0.000 2.406 134 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 134 S C 1.950 176.560 174.600 0.018 0.000 1.020 134 S CA 0.930 59.136 58.200 0.011 0.000 0.965 134 S CB -0.326 62.925 63.200 0.085 0.000 0.798 134 S HN 0.536 nan 8.310 nan 0.000 0.488 135 G N 1.285 110.100 108.800 0.024 0.000 2.143 135 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.248 135 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.248 135 G C 0.028 174.944 174.900 0.026 0.000 0.991 135 G CA 0.242 45.353 45.100 0.018 0.000 0.689 135 G HN 0.609 nan 8.290 nan 0.000 0.522 136 R N -0.955 119.571 120.500 0.044 0.000 2.799 136 R HA 0.538 4.878 4.340 -0.001 0.000 0.270 136 R C -3.022 173.323 176.300 0.076 0.000 1.010 136 R CA -2.125 54.010 56.100 0.059 0.000 0.916 136 R CB 0.520 30.861 30.300 0.068 0.000 1.228 136 R HN 0.006 nan 8.270 nan 0.000 0.469 137 P HA 0.183 nan 4.420 nan 0.000 0.271 137 P C -0.664 176.721 177.300 0.142 0.000 1.216 137 P CA -0.226 62.941 63.100 0.112 0.000 0.771 137 P CB 0.665 32.436 31.700 0.118 0.000 0.864 138 V N 4.819 124.817 119.914 0.140 0.000 2.555 138 V HA 0.591 4.710 4.120 -0.001 0.000 0.302 138 V C -0.277 175.934 176.094 0.195 0.000 1.038 138 V CA -0.441 61.921 62.300 0.103 0.000 0.887 138 V CB 1.055 32.916 31.823 0.064 0.000 0.991 138 V HN 0.434 nan 8.190 nan 0.000 0.434 139 F N 1.888 121.884 119.950 0.076 0.000 2.551 139 F HA 0.781 5.307 4.527 -0.001 0.000 0.316 139 F C 0.031 175.879 175.800 0.080 0.000 1.089 139 F CA -1.023 57.068 58.000 0.151 0.000 0.915 139 F CB 1.796 40.922 39.000 0.210 0.000 1.186 139 F HN 0.367 nan 8.300 nan 0.000 0.456 140 S N 3.713 119.577 115.700 0.274 0.000 2.499 140 S HA 0.348 4.818 4.470 -0.001 0.000 0.275 140 S C 0.224 174.941 174.600 0.196 0.000 1.257 140 S CA -0.641 57.614 58.200 0.091 0.000 1.050 140 S CB 0.251 63.484 63.200 0.054 0.000 0.937 140 S HN 0.817 nan 8.310 nan 0.000 0.490 141 M N 3.667 123.254 119.600 -0.021 0.000 2.549 141 M HA 0.322 4.802 4.480 -0.001 0.000 0.273 141 M C -0.122 176.087 176.300 -0.152 0.000 1.213 141 M CA 0.138 55.454 55.300 0.026 0.000 0.976 141 M CB -0.407 32.090 32.600 -0.172 0.000 1.457 141 M HN 0.884 nan 8.290 nan 0.000 0.485 142 E N 0.310 120.381 120.200 -0.215 0.000 7.511 142 E HA 0.009 4.358 4.350 -0.001 0.000 0.215 142 E C -1.540 174.969 176.600 -0.152 0.000 0.871 142 E CA -0.081 56.083 56.400 -0.394 0.000 1.658 142 E CB -0.254 29.032 29.700 -0.690 0.000 0.896 142 E HN 0.426 nan 8.360 nan 0.000 0.262 143 A N 3.217 125.955 122.820 -0.137 0.000 2.951 143 A HA 0.900 5.220 4.320 -0.001 0.000 0.239 143 A C 1.245 178.747 177.584 -0.137 0.000 1.623 143 A CA 0.394 52.360 52.037 -0.117 0.000 0.868 143 A CB -0.006 18.924 19.000 -0.117 0.000 1.712 143 A HN 1.050 nan 8.150 nan 0.000 0.558 144 A N -1.649 121.082 122.820 -0.148 0.000 1.968 144 A HA 0.120 4.439 4.320 -0.001 0.000 0.217 144 A C 1.806 179.232 177.584 -0.264 0.000 1.169 144 A CA 2.451 54.386 52.037 -0.169 0.000 0.638 144 A CB -0.775 18.149 19.000 -0.127 0.000 0.812 144 A HN 1.399 nan 8.150 nan 0.000 0.446 145 T N -4.681 109.692 114.554 -0.301 0.000 3.058 145 T HA 0.439 4.789 4.350 -0.001 0.000 0.278 145 T C 0.573 175.049 174.700 -0.374 0.000 0.974 145 T CA -0.427 61.421 62.100 -0.421 0.000 0.893 145 T CB 0.235 68.777 68.868 -0.543 0.000 1.138 145 T HN 0.349 nan 8.240 nan 0.000 0.529 146 R N -0.348 120.024 120.500 -0.214 0.000 2.831 146 R HA 0.576 4.915 4.340 -0.001 0.000 0.266 146 R C -1.599 174.690 176.300 -0.019 0.000 1.051 146 R CA -0.872 55.151 56.100 -0.129 0.000 0.943 146 R CB 1.114 31.398 30.300 -0.026 0.000 1.228 146 R HN 0.157 nan 8.270 nan 0.000 0.467 147 H N 1.585 120.600 119.070 -0.092 0.000 3.061 147 H HA 0.148 4.703 4.556 -0.001 0.000 0.210 147 H C -2.241 173.053 175.328 -0.057 0.000 1.326 147 H CA -2.019 53.996 56.048 -0.055 0.000 1.380 147 H CB 0.554 30.274 29.762 -0.070 0.000 2.147 147 H HN 0.326 nan 8.280 nan 0.000 0.562 148 P HA -0.206 nan 4.420 nan 0.000 0.216 148 P C 1.769 179.098 177.300 0.049 0.000 1.157 148 P CA 0.951 64.040 63.100 -0.018 0.000 0.880 148 P CB 0.744 32.255 31.700 -0.315 0.000 0.791 149 L N -0.955 120.476 121.223 0.346 0.000 2.081 149 L HA -0.234 4.105 4.340 -0.001 0.000 0.212 149 L C 3.089 179.887 176.870 -0.120 0.000 1.080 149 L CA 1.756 56.758 54.840 0.269 0.000 0.754 149 L CB -0.874 41.373 42.059 0.313 0.000 0.893 149 L HN 0.068 nan 8.230 nan 0.000 0.433 150 Q N -0.238 119.294 119.800 -0.446 0.000 1.994 150 Q HA -0.137 4.202 4.340 -0.001 0.000 0.198 150 Q C 2.277 178.027 176.000 -0.417 0.000 0.976 150 Q CA 2.267 57.745 55.803 -0.542 0.000 0.828 150 Q CB -0.257 27.912 28.738 -0.949 0.000 0.894 150 Q HN 0.299 nan 8.270 nan 0.000 0.432 151 S N 0.454 115.831 115.700 -0.538 0.000 2.365 151 S HA -0.147 4.322 4.470 -0.001 0.000 0.225 151 S C 1.509 175.595 174.600 -0.857 0.000 1.039 151 S CA 1.223 58.993 58.200 -0.717 0.000 1.033 151 S CB -0.676 61.811 63.200 -1.188 0.000 0.887 151 S HN 0.494 nan 8.310 nan 0.000 0.447 152 F N 2.774 121.925 119.950 -1.330 0.000 2.091 152 F HA -0.162 4.364 4.527 -0.001 0.000 0.299 152 F C 2.428 177.964 175.800 -0.441 0.000 1.103 152 F CA 0.928 58.340 58.000 -0.980 0.000 1.228 152 F CB -1.307 37.373 39.000 -0.534 0.000 0.984 152 F HN 0.188 nan 8.300 nan 0.000 0.477 153 A N 0.130 122.750 122.820 -0.334 0.000 1.902 153 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 153 A C 2.046 179.505 177.584 -0.209 0.000 1.181 153 A CA 1.755 53.591 52.037 -0.335 0.000 0.623 153 A CB -0.981 17.855 19.000 -0.273 0.000 0.818 153 A HN 0.424 nan 8.150 nan 0.000 0.443 154 D N -0.268 120.027 120.400 -0.175 0.000 2.123 154 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 154 D C 1.858 178.117 176.300 -0.069 0.000 0.992 154 D CA 1.522 55.470 54.000 -0.087 0.000 0.833 154 D CB -0.443 40.328 40.800 -0.049 0.000 0.954 154 D HN 0.372 nan 8.370 nan 0.000 0.455 155 L N 1.133 122.315 121.223 -0.069 0.000 1.994 155 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 155 L C 2.274 179.181 176.870 0.063 0.000 1.071 155 L CA 1.362 56.223 54.840 0.035 0.000 0.745 155 L CB -0.592 41.564 42.059 0.161 0.000 0.892 155 L HN -0.021 nan 8.230 nan 0.000 0.431 156 I N -0.505 120.057 120.570 -0.014 0.000 2.194 156 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 156 I C 2.505 178.633 176.117 0.019 0.000 1.093 156 I CA 1.970 63.212 61.300 -0.096 0.000 1.355 156 I CB -0.888 36.883 38.000 -0.382 0.000 1.046 156 I HN 0.553 nan 8.210 nan 0.000 0.413 157 T N -0.433 114.113 114.554 -0.013 0.000 2.904 157 T HA -0.059 4.290 4.350 -0.001 0.000 0.267 157 T C 1.831 176.593 174.700 0.103 0.000 1.059 157 T CA 0.869 63.011 62.100 0.069 0.000 1.137 157 T CB -0.403 68.440 68.868 -0.042 0.000 0.879 157 T HN 0.280 nan 8.240 nan 0.000 0.467 158 I N 0.722 121.261 120.570 -0.051 0.000 2.252 158 I HA -0.070 4.100 4.170 -0.001 0.000 0.245 158 I C 3.009 179.109 176.117 -0.027 0.000 1.102 158 I CA 1.206 62.315 61.300 -0.319 0.000 1.385 158 I CB -0.329 37.335 38.000 -0.561 0.000 1.064 158 I HN 0.256 nan 8.210 nan 0.000 0.414 159 E N 0.734 121.023 120.200 0.149 0.000 2.051 159 E HA -0.288 4.062 4.350 -0.001 0.000 0.192 159 E C 1.965 178.710 176.600 0.241 0.000 0.991 159 E CA 1.280 57.824 56.400 0.240 0.000 0.799 159 E CB -0.264 29.657 29.700 0.367 0.000 0.748 159 E HN 0.518 nan 8.360 nan 0.000 0.449 160 E N -0.565 119.858 120.200 0.372 0.000 2.118 160 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 160 E C 1.209 177.874 176.600 0.109 0.000 0.992 160 E CA 1.119 57.706 56.400 0.311 0.000 0.804 160 E CB 0.029 30.005 29.700 0.461 0.000 0.741 160 E HN 0.260 nan 8.360 nan 0.000 0.458 161 Y N 0.452 120.808 120.300 0.093 0.000 2.462 161 Y HA 0.141 4.691 4.550 -0.001 0.000 0.253 161 Y C 0.293 176.361 175.900 0.280 0.000 1.095 161 Y CA -0.095 58.042 58.100 0.062 0.000 1.283 161 Y CB 0.301 38.584 38.460 -0.295 0.000 1.138 161 Y HN -0.098 nan 8.280 nan 0.000 0.522 162 K N 0.542 121.247 120.400 0.507 0.000 2.527 162 K HA -0.035 4.285 4.320 -0.001 0.000 0.278 162 K C 0.300 177.067 176.600 0.279 0.000 0.981 162 K CA 0.177 56.760 56.287 0.493 0.000 1.009 162 K CB 0.737 33.398 32.500 0.268 0.000 0.895 162 K HN -0.164 nan 8.250 nan 0.000 0.493 163 K N 0.485 121.027 120.400 0.237 0.000 2.361 163 K HA 0.046 4.365 4.320 -0.001 0.000 0.194 163 K C 0.047 176.701 176.600 0.089 0.000 1.032 163 K CA 0.722 57.088 56.287 0.131 0.000 1.048 163 K CB 0.580 33.132 32.500 0.088 0.000 0.842 163 K HN 0.965 nan 8.250 nan 0.000 0.526 164 T N -5.260 109.353 114.554 0.098 0.000 2.865 164 T HA 0.643 4.993 4.350 -0.001 0.000 0.294 164 T C 1.022 175.765 174.700 0.073 0.000 1.119 164 T CA -0.420 61.723 62.100 0.071 0.000 1.007 164 T CB 1.612 70.516 68.868 0.061 0.000 1.225 164 T HN -0.153 nan 8.240 nan 0.000 0.515 165 A N 0.845 123.706 122.820 0.069 0.000 1.877 165 A HA 0.104 4.424 4.320 -0.001 0.000 0.216 165 A C 1.365 179.020 177.584 0.118 0.000 1.186 165 A CA 1.006 53.096 52.037 0.087 0.000 0.620 165 A CB -0.515 18.530 19.000 0.076 0.000 0.822 165 A HN 0.758 nan 8.150 nan 0.000 0.443 166 R N -0.026 120.534 120.500 0.101 0.000 2.564 166 R HA 0.292 4.631 4.340 -0.001 0.000 0.282 166 R C -2.824 173.513 176.300 0.062 0.000 1.573 166 R CA -1.667 54.513 56.100 0.134 0.000 1.588 166 R CB 1.100 31.496 30.300 0.160 0.000 1.154 166 R HN 0.363 nan 8.270 nan 0.000 0.606 167 P HA -0.051 nan 4.420 nan 0.000 0.271 167 P C -0.838 176.502 177.300 0.066 0.000 1.233 167 P CA -0.265 62.849 63.100 0.023 0.000 0.789 167 P CB 0.962 32.716 31.700 0.089 0.000 0.951 168 K N 1.141 121.620 120.400 0.133 0.000 2.264 168 K HA 0.340 4.660 4.320 -0.001 0.000 0.277 168 K C -1.135 175.598 176.600 0.223 0.000 1.067 168 K CA -0.608 55.774 56.287 0.159 0.000 0.900 168 K CB 0.322 32.893 32.500 0.117 0.000 1.124 168 K HN 0.168 nan 8.250 nan 0.000 0.469 169 V N 5.324 125.406 119.914 0.279 0.000 2.347 169 V HA 0.263 4.382 4.120 -0.001 0.000 0.280 169 V C -0.423 175.936 176.094 0.443 0.000 1.021 169 V CA -0.912 61.611 62.300 0.371 0.000 0.847 169 V CB 1.489 33.514 31.823 0.338 0.000 0.990 169 V HN 0.482 nan 8.190 nan 0.000 0.444 170 V N 6.286 126.388 119.914 0.313 0.000 2.384 170 V HA 0.455 4.575 4.120 -0.001 0.000 0.287 170 V C -0.010 176.276 176.094 0.321 0.000 1.020 170 V CA -0.431 62.002 62.300 0.223 0.000 0.850 170 V CB 1.619 33.416 31.823 -0.043 0.000 0.987 170 V HN 0.927 nan 8.190 nan 0.000 0.436 171 M N 4.624 124.494 119.600 0.451 0.000 2.157 171 M HA 0.516 4.996 4.480 -0.001 0.000 0.354 171 M C -0.304 176.274 176.300 0.464 0.000 1.170 171 M CA 0.228 55.836 55.300 0.513 0.000 1.060 171 M CB 1.272 34.305 32.600 0.721 0.000 1.615 171 M HN 0.733 nan 8.290 nan 0.000 0.460 172 T N 4.797 119.634 114.554 0.471 0.000 2.841 172 T HA 0.377 4.727 4.350 -0.001 0.000 0.283 172 T C -1.287 173.733 174.700 0.533 0.000 1.000 172 T CA -0.467 61.991 62.100 0.596 0.000 0.977 172 T CB 0.667 69.978 68.868 0.740 0.000 0.979 172 T HN 0.786 nan 8.240 nan 0.000 0.446 173 W N 4.477 125.897 121.300 0.200 0.000 2.093 173 W HA 0.584 5.244 4.660 -0.001 0.000 0.352 173 W C -0.506 175.947 176.519 -0.110 0.000 1.294 173 W CA 0.263 57.401 57.345 -0.347 0.000 1.290 173 W CB 0.384 29.194 29.460 -1.084 0.000 1.149 173 W HN 0.848 nan 8.180 nan 0.000 0.606 174 A N 4.782 126.978 122.820 -1.041 0.000 2.594 174 A HA 0.546 4.866 4.320 -0.001 0.000 0.295 174 A C -2.801 173.749 177.584 -1.722 0.000 1.071 174 A CA -1.519 50.032 52.037 -0.810 0.000 0.685 174 A CB 1.404 20.247 19.000 -0.263 0.000 1.285 174 A HN 0.435 nan 8.150 nan 0.000 0.405 175 P HA 0.278 nan 4.420 nan 0.000 0.275 175 P C -1.143 175.945 177.300 -0.353 0.000 1.227 175 P CA 0.482 63.163 63.100 -0.699 0.000 0.781 175 P CB 0.771 32.368 31.700 -0.170 0.000 0.906 176 H N 3.755 122.649 119.070 -0.293 0.000 2.974 176 H HA 0.245 4.800 4.556 -0.001 0.000 0.366 176 H C -2.023 173.283 175.328 -0.037 0.000 1.155 176 H CA -1.767 54.193 56.048 -0.147 0.000 1.186 176 H CB 2.567 32.238 29.762 -0.152 0.000 1.799 176 H HN 0.182 nan 8.280 nan 0.000 0.541 177 P HA 0.028 nan 4.420 nan 0.000 0.226 177 P C -0.073 177.366 177.300 0.230 0.000 1.153 177 P CA 0.598 63.760 63.100 0.103 0.000 0.777 177 P CB 1.074 32.763 31.700 -0.019 0.000 0.794 178 R N 0.435 121.213 120.500 0.463 0.000 2.803 178 R HA 0.461 4.800 4.340 -0.001 0.000 0.276 178 R C -2.569 173.830 176.300 0.166 0.000 0.978 178 R CA -2.455 53.802 56.100 0.262 0.000 0.939 178 R CB 1.481 31.924 30.300 0.238 0.000 1.179 178 R HN -0.059 nan 8.270 nan 0.000 0.472 179 P HA 0.128 nan 4.420 nan 0.000 0.281 179 P C -0.838 176.625 177.300 0.271 0.000 1.286 179 P CA 0.154 63.397 63.100 0.238 0.000 0.772 179 P CB 0.596 32.448 31.700 0.252 0.000 0.862 180 L N 6.134 127.468 121.223 0.185 0.000 2.344 180 L HA 0.509 4.849 4.340 -0.001 0.000 0.272 180 L C -2.118 174.864 176.870 0.187 0.000 1.035 180 L CA -2.912 51.954 54.840 0.044 0.000 0.807 180 L CB 1.364 43.336 42.059 -0.144 0.000 1.237 180 L HN 0.111 nan 8.230 nan 0.000 0.442 181 P HA -0.010 nan 4.420 nan 0.000 0.271 181 P C -0.493 176.863 177.300 0.094 0.000 1.233 181 P CA -0.286 62.733 63.100 -0.135 0.000 0.789 181 P CB 0.352 31.796 31.700 -0.427 0.000 0.951 182 Q N 0.473 120.356 119.800 0.138 0.000 2.204 182 Q HA 0.197 4.537 4.340 -0.001 0.000 0.209 182 Q C 1.259 177.135 176.000 -0.206 0.000 0.861 182 Q CA 0.074 55.880 55.803 0.005 0.000 0.971 182 Q CB -0.379 28.369 28.738 0.017 0.000 1.095 182 Q HN 0.392 nan 8.270 nan 0.000 0.486 183 A N 1.355 124.049 122.820 -0.210 0.000 1.883 183 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 183 A C 2.240 179.704 177.584 -0.201 0.000 1.186 183 A CA 1.814 53.690 52.037 -0.267 0.000 0.624 183 A CB -0.750 18.087 19.000 -0.271 0.000 0.822 183 A HN 0.214 nan 8.150 nan 0.000 0.444 184 V N 0.398 120.240 119.914 -0.120 0.000 2.295 184 V HA -0.152 3.967 4.120 -0.001 0.000 0.246 184 V C -0.090 175.991 176.094 -0.022 0.000 1.049 184 V CA 2.499 64.783 62.300 -0.027 0.000 1.024 184 V CB -1.472 30.343 31.823 -0.012 0.000 0.648 184 V HN 0.383 nan 8.190 nan 0.000 0.447 185 P HA -0.088 nan 4.420 nan 0.000 0.215 185 P C 1.326 178.506 177.300 -0.200 0.000 1.157 185 P CA 1.326 64.323 63.100 -0.172 0.000 0.863 185 P CB -0.118 31.188 31.700 -0.657 0.000 0.787 186 N N -0.858 117.589 118.700 -0.421 0.000 2.018 186 N HA -0.155 4.585 4.740 -0.001 0.000 0.196 186 N C 1.954 177.219 175.510 -0.409 0.000 1.043 186 N CA 1.559 54.183 53.050 -0.709 0.000 0.856 186 N CB -1.334 36.247 38.487 -1.511 0.000 1.042 186 N HN 0.041 nan 8.380 nan 0.000 0.423 187 S N -0.013 115.522 115.700 -0.274 0.000 2.359 187 S HA -0.131 4.339 4.470 -0.001 0.000 0.224 187 S C 1.823 176.484 174.600 0.101 0.000 1.035 187 S CA 0.859 59.050 58.200 -0.014 0.000 1.018 187 S CB -0.469 62.719 63.200 -0.020 0.000 0.876 187 S HN 0.326 nan 8.310 nan 0.000 0.448 188 F N 2.289 122.163 119.950 -0.128 0.000 2.069 188 F HA -0.035 4.492 4.527 -0.001 0.000 0.298 188 F C 2.336 178.027 175.800 -0.182 0.000 1.113 188 F CA 1.310 59.174 58.000 -0.226 0.000 1.214 188 F CB -1.098 37.723 39.000 -0.297 0.000 0.978 188 F HN 0.253 nan 8.300 nan 0.000 0.474 189 A N 0.004 122.835 122.820 0.018 0.000 1.865 189 A HA -0.300 4.019 4.320 -0.001 0.000 0.217 189 A C 2.225 179.762 177.584 -0.078 0.000 1.191 189 A CA 1.961 54.023 52.037 0.043 0.000 0.623 189 A CB -1.293 17.919 19.000 0.354 0.000 0.826 189 A HN 0.589 nan 8.150 nan 0.000 0.444 190 E N -1.425 118.822 120.200 0.077 0.000 2.086 190 E HA -0.288 4.062 4.350 -0.001 0.000 0.200 190 E C 1.766 178.292 176.600 -0.123 0.000 1.012 190 E CA 1.939 58.378 56.400 0.065 0.000 0.812 190 E CB -0.297 29.530 29.700 0.211 0.000 0.743 190 E HN 0.768 nan 8.360 nan 0.000 0.453 191 W N -0.221 120.884 121.300 -0.324 0.000 2.409 191 W HA -0.062 4.598 4.660 -0.001 0.000 0.299 191 W C 2.409 178.589 176.519 -0.564 0.000 1.203 191 W CA 0.513 57.620 57.345 -0.396 0.000 1.298 191 W CB -0.358 28.880 29.460 -0.370 0.000 1.127 191 W HN 0.177 nan 8.180 nan 0.000 0.528 192 M N 0.281 119.488 119.600 -0.654 0.000 2.108 192 M HA -0.191 4.289 4.480 -0.001 0.000 0.261 192 M C 1.553 177.510 176.300 -0.573 0.000 1.066 192 M CA 1.396 56.150 55.300 -0.910 0.000 1.107 192 M CB -1.878 29.581 32.600 -1.901 0.000 1.356 192 M HN 0.028 nan 8.290 nan 0.000 0.406 193 N N 0.667 119.130 118.700 -0.394 0.000 2.348 193 N HA -0.069 4.671 4.740 -0.001 0.000 0.185 193 N C 1.431 176.824 175.510 -0.194 0.000 1.019 193 N CA 1.402 54.363 53.050 -0.149 0.000 0.880 193 N CB -0.229 38.234 38.487 -0.039 0.000 0.965 193 N HN 0.400 nan 8.380 nan 0.000 0.437 194 A N 0.005 122.655 122.820 -0.284 0.000 2.238 194 A HA 0.045 4.364 4.320 -0.001 0.000 0.208 194 A C 1.252 178.655 177.584 -0.301 0.000 1.177 194 A CA 0.576 52.436 52.037 -0.295 0.000 0.804 194 A CB -0.268 18.495 19.000 -0.395 0.000 0.823 194 A HN 0.385 nan 8.150 nan 0.000 0.482 195 T N -2.710 111.623 114.554 -0.368 0.000 2.922 195 T HA 0.399 4.749 4.350 -0.001 0.000 0.281 195 T C 0.093 174.625 174.700 -0.280 0.000 1.005 195 T CA 0.007 61.834 62.100 -0.454 0.000 0.982 195 T CB 1.210 69.477 68.868 -1.001 0.000 1.158 195 T HN 0.209 nan 8.240 nan 0.000 0.566 196 D N -1.144 119.130 120.400 -0.210 0.000 2.388 196 D HA 0.075 4.714 4.640 -0.001 0.000 0.221 196 D C -0.031 176.356 176.300 0.145 0.000 1.133 196 D CA -0.431 53.559 54.000 -0.017 0.000 0.831 196 D CB -0.502 40.308 40.800 0.016 0.000 0.962 196 D HN 0.669 nan 8.370 nan 0.000 0.502 197 Y N 1.049 121.346 120.300 -0.006 0.000 2.330 197 Y HA 0.091 4.640 4.550 -0.001 0.000 0.341 197 Y C 1.173 177.122 175.900 0.080 0.000 1.278 197 Y CA -0.872 57.245 58.100 0.028 0.000 1.453 197 Y CB 0.955 39.406 38.460 -0.016 0.000 1.342 197 Y HN -0.100 nan 8.280 nan 0.000 0.590 198 E N 2.416 122.784 120.200 0.280 0.000 1.996 198 E HA 0.096 4.446 4.350 -0.001 0.000 0.280 198 E C -1.708 175.077 176.600 0.308 0.000 1.092 198 E CA -0.419 56.115 56.400 0.224 0.000 0.862 198 E CB 0.181 29.977 29.700 0.159 0.000 1.066 198 E HN 0.350 nan 8.360 nan 0.000 0.396 199 F N 5.273 125.287 119.950 0.108 0.000 2.415 199 F HA 0.391 4.918 4.527 -0.001 0.000 0.348 199 F C -1.165 174.697 175.800 0.103 0.000 1.119 199 F CA -0.897 57.165 58.000 0.102 0.000 1.069 199 F CB 1.003 40.034 39.000 0.051 0.000 1.124 199 F HN 0.109 nan 8.300 nan 0.000 0.472 200 V N 7.518 127.270 119.914 -0.270 0.000 2.709 200 V HA 0.467 4.587 4.120 -0.001 0.000 0.308 200 V C -0.265 175.579 176.094 -0.416 0.000 1.062 200 V CA -0.862 61.247 62.300 -0.319 0.000 0.901 200 V CB 2.002 33.796 31.823 -0.047 0.000 1.003 200 V HN 0.584 nan 8.190 nan 0.000 0.425 201 I N 2.977 123.345 120.570 -0.336 0.000 2.378 201 I HA 0.521 4.691 4.170 -0.001 0.000 0.291 201 I C -0.136 176.004 176.117 0.039 0.000 0.992 201 I CA -0.187 61.058 61.300 -0.090 0.000 1.154 201 I CB 2.080 40.044 38.000 -0.059 0.000 1.315 201 I HN 0.627 nan 8.210 nan 0.000 0.448 202 T N 6.200 120.894 114.554 0.233 0.000 2.840 202 T HA 0.520 4.869 4.350 -0.001 0.000 0.287 202 T C -0.932 174.030 174.700 0.435 0.000 0.991 202 T CA -0.415 61.837 62.100 0.253 0.000 0.964 202 T CB 0.266 69.372 68.868 0.396 0.000 0.954 202 T HN 0.805 nan 8.240 nan 0.000 0.438 203 H N 2.120 121.298 119.070 0.180 0.000 3.017 203 H HA 0.563 5.119 4.556 -0.001 0.000 0.346 203 H C -3.394 171.631 175.328 -0.505 0.000 1.286 203 H CA -2.254 53.579 56.048 -0.358 0.000 1.120 203 H CB 0.734 30.375 29.762 -0.203 0.000 1.860 203 H HN 0.291 nan 8.280 nan 0.000 0.542 204 P HA 0.009 nan 4.420 nan 0.000 0.272 204 P C -0.047 177.365 177.300 0.187 0.000 1.240 204 P CA -0.230 62.664 63.100 -0.343 0.000 0.791 204 P CB 0.652 31.829 31.700 -0.873 0.000 0.978 205 E N 0.716 121.100 120.200 0.307 0.000 2.452 205 E HA 0.138 4.487 4.350 -0.001 0.000 0.261 205 E C 1.383 178.089 176.600 0.176 0.000 0.987 205 E CA 1.416 58.020 56.400 0.340 0.000 0.926 205 E CB -0.132 29.653 29.700 0.142 0.000 0.934 205 E HN 0.811 nan 8.360 nan 0.000 0.452 206 G N 2.987 111.898 108.800 0.186 0.000 2.234 206 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.235 206 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.235 206 G C 0.486 175.312 174.900 -0.123 0.000 0.997 206 G CA 0.038 45.127 45.100 -0.018 0.000 0.623 206 G HN 0.545 nan 8.290 nan 0.000 0.514 207 Y N 2.938 123.194 120.300 -0.073 0.000 2.645 207 Y HA 0.305 4.855 4.550 -0.001 0.000 0.307 207 Y C 1.037 176.743 175.900 -0.322 0.000 1.151 207 Y CA 0.146 58.110 58.100 -0.226 0.000 1.291 207 Y CB 0.278 38.330 38.460 -0.680 0.000 1.135 207 Y HN 0.342 nan 8.280 nan 0.000 0.523 208 E N 0.799 121.029 120.200 0.050 0.000 2.384 208 E HA 0.082 4.431 4.350 -0.001 0.000 0.266 208 E C -0.280 176.424 176.600 0.174 0.000 1.012 208 E CA -0.044 56.425 56.400 0.114 0.000 0.901 208 E CB 1.437 31.348 29.700 0.351 0.000 0.967 208 E HN 0.360 nan 8.360 nan 0.000 0.435 209 L N 1.223 122.485 121.223 0.066 0.000 2.468 209 L HA 0.134 4.474 4.340 -0.001 0.000 0.254 209 L C 0.975 177.766 176.870 -0.131 0.000 1.171 209 L CA -0.802 53.977 54.840 -0.103 0.000 0.809 209 L CB 0.291 42.222 42.059 -0.214 0.000 1.155 209 L HN 0.507 nan 8.230 nan 0.000 0.473 210 D N 1.137 121.236 120.400 -0.503 0.000 2.487 210 D HA -0.020 4.619 4.640 -0.001 0.000 0.243 210 D C -1.750 174.554 176.300 0.007 0.000 1.154 210 D CA -1.117 52.690 54.000 -0.321 0.000 0.876 210 D CB 1.519 42.152 40.800 -0.279 0.000 1.161 210 D HN 0.190 nan 8.370 nan 0.000 0.478 211 P HA -0.221 nan 4.420 nan 0.000 0.216 211 P C 1.229 178.524 177.300 -0.008 0.000 1.154 211 P CA 2.215 65.342 63.100 0.044 0.000 0.865 211 P CB -0.023 31.705 31.700 0.046 0.000 0.789 212 K N -1.393 118.948 120.400 -0.100 0.000 2.286 212 K HA -0.159 4.161 4.320 -0.001 0.000 0.203 212 K C 1.580 178.003 176.600 -0.296 0.000 1.045 212 K CA 1.617 57.762 56.287 -0.237 0.000 0.935 212 K CB -0.942 31.331 32.500 -0.378 0.000 0.737 212 K HN 0.173 nan 8.250 nan 0.000 0.460 213 F N 0.701 120.641 119.950 -0.017 0.000 2.317 213 F HA 0.014 4.541 4.527 -0.001 0.000 0.290 213 F C 2.255 178.066 175.800 0.019 0.000 1.075 213 F CA -0.004 57.987 58.000 -0.015 0.000 1.380 213 F CB 0.050 39.028 39.000 -0.037 0.000 1.093 213 F HN -0.249 nan 8.300 nan 0.000 0.524 214 V N 0.201 120.238 119.914 0.206 0.000 2.392 214 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 214 V C 1.935 178.112 176.094 0.138 0.000 1.059 214 V CA 1.429 63.826 62.300 0.163 0.000 1.051 214 V CB -1.569 30.328 31.823 0.123 0.000 0.658 214 V HN 0.619 nan 8.190 nan 0.000 0.455 215 G N 1.197 110.049 108.800 0.086 0.000 2.583 215 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.292 215 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.292 215 G C 0.146 175.081 174.900 0.059 0.000 1.203 215 G CA 0.605 45.737 45.100 0.053 0.000 0.987 215 G HN 0.919 nan 8.290 nan 0.000 0.554 216 N N 0.794 119.531 118.700 0.061 0.000 2.458 216 N HA 0.625 5.365 4.740 -0.001 0.000 0.274 216 N C 0.176 175.726 175.510 0.066 0.000 1.242 216 N CA 0.892 53.975 53.050 0.054 0.000 0.904 216 N CB 0.799 39.309 38.487 0.039 0.000 1.206 216 N HN 1.077 nan 8.380 nan 0.000 0.510 217 A N 0.607 123.473 122.820 0.077 0.000 2.340 217 A HA 0.353 4.672 4.320 -0.001 0.000 0.268 217 A C 0.424 177.986 177.584 -0.038 0.000 1.100 217 A CA -0.734 51.319 52.037 0.026 0.000 0.803 217 A CB 0.433 19.407 19.000 -0.043 0.000 1.043 217 A HN 0.501 nan 8.150 nan 0.000 0.488 218 R N 1.670 122.132 120.500 -0.062 0.000 2.489 218 R HA 0.343 4.683 4.340 -0.001 0.000 0.287 218 R C -1.300 174.952 176.300 -0.080 0.000 1.053 218 R CA 0.012 56.090 56.100 -0.037 0.000 1.036 218 R CB 0.198 30.490 30.300 -0.012 0.000 0.966 218 R HN 0.426 nan 8.270 nan 0.000 0.432 219 V N 4.588 124.479 119.914 -0.038 0.000 2.334 219 V HA 0.170 4.289 4.120 -0.001 0.000 0.281 219 V C -0.453 175.578 176.094 -0.104 0.000 1.016 219 V CA -0.599 61.636 62.300 -0.108 0.000 0.832 219 V CB 1.202 32.971 31.823 -0.091 0.000 0.999 219 V HN 0.722 nan 8.190 nan 0.000 0.439 220 E N 3.177 123.304 120.200 -0.121 0.000 2.133 220 E HA 0.383 4.732 4.350 -0.001 0.000 0.274 220 E C -0.321 176.238 176.600 -0.067 0.000 0.930 220 E CA -0.353 56.042 56.400 -0.009 0.000 0.770 220 E CB 1.001 30.735 29.700 0.058 0.000 1.104 220 E HN 0.533 nan 8.360 nan 0.000 0.403 221 Y N 1.557 121.889 120.300 0.053 0.000 2.544 221 Y HA 0.078 4.628 4.550 -0.001 0.000 0.286 221 Y C 0.646 176.651 175.900 0.174 0.000 1.141 221 Y CA 0.452 58.620 58.100 0.115 0.000 1.299 221 Y CB 0.539 39.047 38.460 0.081 0.000 1.030 221 Y HN 0.438 nan 8.280 nan 0.000 0.543 222 D N 0.542 121.061 120.400 0.198 0.000 2.396 222 D HA 0.017 4.657 4.640 -0.001 0.000 0.225 222 D C 0.884 177.169 176.300 -0.025 0.000 1.121 222 D CA -0.012 54.022 54.000 0.057 0.000 0.853 222 D CB 1.069 41.899 40.800 0.050 0.000 1.043 222 D HN 0.291 nan 8.370 nan 0.000 0.500 223 Q N 3.788 123.418 119.800 -0.283 0.000 2.030 223 Q HA -0.193 4.146 4.340 -0.001 0.000 0.204 223 Q C 1.701 177.628 176.000 -0.122 0.000 0.986 223 Q CA 1.291 56.909 55.803 -0.309 0.000 0.843 223 Q CB 0.147 28.312 28.738 -0.955 0.000 0.904 223 Q HN 0.540 nan 8.270 nan 0.000 0.420 224 M N 0.493 119.957 119.600 -0.226 0.000 2.144 224 M HA -0.199 4.280 4.480 -0.001 0.000 0.260 224 M C 1.930 178.251 176.300 0.034 0.000 1.067 224 M CA 1.616 56.842 55.300 -0.123 0.000 1.095 224 M CB -0.686 31.831 32.600 -0.139 0.000 1.365 224 M HN 0.202 nan 8.290 nan 0.000 0.406 225 K N -0.333 120.090 120.400 0.039 0.000 2.025 225 K HA -0.046 4.274 4.320 -0.001 0.000 0.207 225 K C 2.078 178.754 176.600 0.127 0.000 1.049 225 K CA 1.376 57.708 56.287 0.075 0.000 0.933 225 K CB -0.169 32.368 32.500 0.062 0.000 0.714 225 K HN 0.285 nan 8.250 nan 0.000 0.438 226 A N 0.880 123.800 122.820 0.167 0.000 1.908 226 A HA -0.175 4.144 4.320 -0.001 0.000 0.218 226 A C 1.917 179.632 177.584 0.218 0.000 1.181 226 A CA 1.416 53.565 52.037 0.187 0.000 0.627 226 A CB -0.748 18.388 19.000 0.227 0.000 0.818 226 A HN 0.214 nan 8.150 nan 0.000 0.445 227 F N 0.403 120.387 119.950 0.057 0.000 2.269 227 F HA -0.019 4.507 4.527 -0.001 0.000 0.301 227 F C 1.096 176.928 175.800 0.053 0.000 1.082 227 F CA 0.667 58.708 58.000 0.067 0.000 1.360 227 F CB -0.456 38.572 39.000 0.045 0.000 1.041 227 F HN 0.264 nan 8.300 nan 0.000 0.512 228 E N 0.206 120.528 120.200 0.204 0.000 2.729 228 E HA 0.107 4.457 4.350 -0.001 0.000 0.246 228 E C 1.246 177.897 176.600 0.084 0.000 0.984 228 E CA 0.669 57.141 56.400 0.120 0.000 0.951 228 E CB -0.300 29.453 29.700 0.087 0.000 0.914 228 E HN 0.446 nan 8.360 nan 0.000 0.509 229 G N 2.699 111.539 108.800 0.067 0.000 2.225 229 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.267 229 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.267 229 G C 0.347 175.267 174.900 0.034 0.000 1.024 229 G CA 0.124 45.249 45.100 0.042 0.000 0.784 229 G HN 0.747 nan 8.290 nan 0.000 0.507 230 A N -0.713 122.123 122.820 0.027 0.000 2.386 230 A HA 0.585 4.905 4.320 -0.001 0.000 0.248 230 A C 1.106 178.686 177.584 -0.008 0.000 1.082 230 A CA 0.564 52.608 52.037 0.012 0.000 0.789 230 A CB 0.448 19.407 19.000 -0.068 0.000 1.025 230 A HN 0.222 nan 8.150 nan 0.000 0.490 231 D N -0.510 119.910 120.400 0.033 0.000 2.388 231 D HA 0.208 4.848 4.640 -0.001 0.000 0.208 231 D C -0.856 175.280 176.300 -0.274 0.000 1.035 231 D CA 1.104 55.055 54.000 -0.083 0.000 0.875 231 D CB 0.332 41.163 40.800 0.051 0.000 0.984 231 D HN 0.433 nan 8.370 nan 0.000 0.508 232 F N 0.738 120.736 119.950 0.079 0.000 2.581 232 F HA 0.354 4.881 4.527 -0.001 0.000 0.311 232 F C -0.537 175.299 175.800 0.060 0.000 1.113 232 F CA -0.949 57.124 58.000 0.122 0.000 0.935 232 F CB 2.251 41.336 39.000 0.143 0.000 1.232 232 F HN -0.331 nan 8.300 nan 0.000 0.445 233 I N 3.492 124.187 120.570 0.209 0.000 2.382 233 I HA 0.178 4.347 4.170 -0.001 0.000 0.286 233 I C -1.223 174.929 176.117 0.058 0.000 1.002 233 I CA -0.899 60.443 61.300 0.070 0.000 1.135 233 I CB 1.285 39.323 38.000 0.064 0.000 1.288 233 I HN 0.548 nan 8.210 nan 0.000 0.448 234 Y N 6.256 126.501 120.300 -0.091 0.000 2.478 234 Y HA 0.674 5.223 4.550 -0.001 0.000 0.329 234 Y C 0.159 175.941 175.900 -0.196 0.000 0.967 234 Y CA -0.701 57.203 58.100 -0.327 0.000 1.255 234 Y CB 1.114 39.164 38.460 -0.682 0.000 1.103 234 Y HN 0.649 nan 8.280 nan 0.000 0.497 235 A N 5.113 127.716 122.820 -0.360 0.000 2.304 235 A HA 0.811 5.131 4.320 -0.001 0.000 0.301 235 A C -0.907 176.461 177.584 -0.361 0.000 1.132 235 A CA -0.562 51.430 52.037 -0.074 0.000 0.819 235 A CB 0.913 20.089 19.000 0.294 0.000 1.094 235 A HN 0.617 nan 8.150 nan 0.000 0.492 236 K N 1.382 121.706 120.400 -0.127 0.000 2.592 236 K HA 0.162 4.482 4.320 -0.001 0.000 0.259 236 K C -1.440 175.150 176.600 -0.017 0.000 0.937 236 K CA -0.329 55.855 56.287 -0.172 0.000 0.874 236 K CB 0.908 33.261 32.500 -0.245 0.000 1.339 236 K HN 0.819 nan 8.250 nan 0.000 0.425 237 N N 3.100 121.718 118.700 -0.137 0.000 2.495 237 N HA 0.622 5.361 4.740 -0.001 0.000 0.280 237 N C -1.211 174.325 175.510 0.043 0.000 1.168 237 N CA -0.114 52.688 53.050 -0.415 0.000 0.978 237 N CB 0.795 38.997 38.487 -0.475 0.000 1.191 237 N HN 0.595 nan 8.380 nan 0.000 0.497 238 W N 0.754 122.042 121.300 -0.019 0.000 3.363 238 W HA 0.696 5.356 4.660 -0.001 0.000 0.306 238 W C -1.536 175.245 176.519 0.438 0.000 1.253 238 W CA -1.037 56.418 57.345 0.184 0.000 1.195 238 W CB 0.099 29.677 29.460 0.195 0.000 1.366 238 W HN 0.579 nan 8.180 nan 0.000 0.551 239 A N 2.375 125.553 122.820 0.596 0.000 2.313 239 A HA 0.745 5.064 4.320 -0.001 0.000 0.261 239 A C 0.661 178.515 177.584 0.450 0.000 1.090 239 A CA -0.101 52.213 52.037 0.461 0.000 0.807 239 A CB -0.113 19.000 19.000 0.188 0.000 1.055 239 A HN 1.666 nan 8.150 nan 0.000 0.492 240 A N -0.754 122.097 122.820 0.051 0.000 2.536 240 A HA 0.343 4.662 4.320 -0.001 0.000 0.234 240 A C 0.335 177.988 177.584 0.115 0.000 1.076 240 A CA 1.168 53.132 52.037 -0.121 0.000 0.769 240 A CB -0.149 18.612 19.000 -0.399 0.000 1.020 240 A HN 1.687 nan 8.150 nan 0.000 0.508 241 Y N 0.642 120.990 120.300 0.081 0.000 2.652 241 Y HA 0.357 4.907 4.550 -0.001 0.000 0.274 241 Y C 0.344 176.320 175.900 0.127 0.000 1.148 241 Y CA -0.180 58.050 58.100 0.217 0.000 1.219 241 Y CB 0.002 38.603 38.460 0.236 0.000 1.337 241 Y HN 0.451 nan 8.280 nan 0.000 0.490 242 L N 1.871 123.034 121.223 -0.100 0.000 2.485 242 L HA 0.182 4.522 4.340 -0.001 0.000 0.275 242 L C 1.603 178.351 176.870 -0.204 0.000 1.207 242 L CA 0.731 55.448 54.840 -0.205 0.000 0.855 242 L CB -0.118 41.928 42.059 -0.022 0.000 1.114 242 L HN 0.642 nan 8.230 nan 0.000 0.485 243 G N 2.725 111.393 108.800 -0.219 0.000 2.667 243 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.379 243 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.379 243 G C 0.706 175.537 174.900 -0.115 0.000 1.236 243 G CA 0.772 45.780 45.100 -0.154 0.000 0.946 243 G HN 0.821 nan 8.290 nan 0.000 0.573 244 D N 1.629 121.979 120.400 -0.083 0.000 2.384 244 D HA -0.035 4.604 4.640 -0.001 0.000 0.222 244 D C 1.575 177.834 176.300 -0.067 0.000 0.976 244 D CA 0.824 54.786 54.000 -0.063 0.000 0.915 244 D CB -0.146 40.622 40.800 -0.053 0.000 0.896 244 D HN 0.372 nan 8.370 nan 0.000 0.523 245 N N 0.112 118.758 118.700 -0.091 0.000 2.214 245 N HA -0.068 4.672 4.740 -0.001 0.000 0.214 245 N C 0.069 175.491 175.510 -0.148 0.000 1.132 245 N CA -0.319 52.656 53.050 -0.124 0.000 0.856 245 N CB 0.280 38.666 38.487 -0.167 0.000 1.020 245 N HN 0.192 nan 8.380 nan 0.000 0.509 246 Y N 2.185 122.348 120.300 -0.228 0.000 2.881 246 Y HA 0.104 4.654 4.550 -0.001 0.000 0.335 246 Y C 1.499 177.155 175.900 -0.405 0.000 1.263 246 Y CA 0.998 58.938 58.100 -0.266 0.000 1.572 246 Y CB -0.050 38.280 38.460 -0.216 0.000 1.237 246 Y HN 0.421 nan 8.280 nan 0.000 0.568 247 G N 4.424 112.354 108.800 -1.450 0.000 2.179 247 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.257 247 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.257 247 G C -0.138 174.249 174.900 -0.855 0.000 1.010 247 G CA 0.344 44.179 45.100 -2.108 0.000 0.736 247 G HN 0.699 nan 8.290 nan 0.000 0.513 248 Q N -1.151 118.375 119.800 -0.457 0.000 2.387 248 Q HA 0.632 4.972 4.340 -0.001 0.000 0.273 248 Q C 0.146 176.095 176.000 -0.086 0.000 1.089 248 Q CA -1.057 54.622 55.803 -0.207 0.000 0.824 248 Q CB 1.926 30.562 28.738 -0.170 0.000 1.367 248 Q HN 0.338 nan 8.270 nan 0.000 0.443 249 I N 3.109 123.687 120.570 0.013 0.000 2.322 249 I HA 0.003 4.173 4.170 -0.001 0.000 0.292 249 I C 0.858 177.013 176.117 0.062 0.000 1.060 249 I CA 0.160 61.536 61.300 0.127 0.000 1.309 249 I CB 0.458 38.551 38.000 0.155 0.000 1.415 249 I HN 0.535 nan 8.210 nan 0.000 0.492 250 L N 4.207 125.448 121.223 0.030 0.000 2.416 250 L HA 0.145 4.485 4.340 -0.001 0.000 0.216 250 L C 0.915 177.833 176.870 0.081 0.000 1.098 250 L CA 0.578 55.376 54.840 -0.070 0.000 0.840 250 L CB 0.047 41.880 42.059 -0.377 0.000 0.981 250 L HN 0.627 nan 8.230 nan 0.000 0.462 251 S N -1.106 114.746 115.700 0.253 0.000 2.565 251 S HA 0.412 4.881 4.470 -0.001 0.000 0.269 251 S C -0.166 174.641 174.600 0.345 0.000 1.153 251 S CA -0.092 58.242 58.200 0.223 0.000 0.835 251 S CB 1.763 65.025 63.200 0.104 0.000 1.122 251 S HN 0.124 nan 8.310 nan 0.000 0.462 252 T N -0.446 114.268 114.554 0.266 0.000 3.516 252 T HA 0.284 4.634 4.350 -0.001 0.000 0.300 252 T C -0.576 174.252 174.700 0.213 0.000 0.995 252 T CA -0.414 61.823 62.100 0.228 0.000 0.982 252 T CB -0.080 68.867 68.868 0.131 0.000 1.199 252 T HN 0.489 nan 8.240 nan 0.000 0.481 253 D N 2.058 122.634 120.400 0.293 0.000 2.383 253 D HA 0.043 4.682 4.640 -0.001 0.000 0.275 253 D C 1.159 177.646 176.300 0.312 0.000 1.344 253 D CA -0.127 54.051 54.000 0.297 0.000 0.984 253 D CB 0.661 41.690 40.800 0.382 0.000 1.104 253 D HN 0.333 nan 8.370 nan 0.000 0.524 254 R N 3.091 123.699 120.500 0.181 0.000 2.357 254 R HA -0.020 4.319 4.340 -0.001 0.000 0.202 254 R C 1.034 177.410 176.300 0.126 0.000 1.047 254 R CA 0.289 56.462 56.100 0.122 0.000 1.034 254 R CB 0.139 30.474 30.300 0.057 0.000 0.875 254 R HN 0.366 nan 8.270 nan 0.000 0.473 255 N N -0.823 117.982 118.700 0.176 0.000 2.457 255 N HA -0.133 4.607 4.740 -0.001 0.000 0.180 255 N C 0.329 175.858 175.510 0.032 0.000 1.050 255 N CA 0.833 53.924 53.050 0.068 0.000 0.906 255 N CB 0.025 38.530 38.487 0.031 0.000 0.968 255 N HN 0.313 nan 8.380 nan 0.000 0.445 256 W N 1.177 122.514 121.300 0.062 0.000 3.139 256 W HA 0.163 4.823 4.660 -0.001 0.000 0.260 256 W C 0.403 176.924 176.519 0.003 0.000 1.312 256 W CA -0.005 57.386 57.345 0.076 0.000 1.606 256 W CB -0.466 29.157 29.460 0.272 0.000 1.118 256 W HN -0.282 nan 8.180 nan 0.000 0.675 257 T N 1.960 116.606 114.554 0.154 0.000 2.831 257 T HA 0.040 4.390 4.350 -0.001 0.000 0.291 257 T C 0.447 175.154 174.700 0.011 0.000 0.981 257 T CA 0.031 62.162 62.100 0.052 0.000 1.174 257 T CB 0.596 69.464 68.868 0.001 0.000 0.929 257 T HN -0.376 nan 8.240 nan 0.000 0.532 258 V N 4.989 124.930 119.914 0.046 0.000 2.416 258 V HA 0.339 4.458 4.120 -0.001 0.000 0.267 258 V C 1.148 177.194 176.094 -0.080 0.000 1.007 258 V CA 0.214 62.528 62.300 0.024 0.000 1.102 258 V CB -0.436 31.514 31.823 0.212 0.000 1.035 258 V HN 1.037 nan 8.190 nan 0.000 0.473 259 G N 2.692 111.430 108.800 -0.103 0.000 3.016 259 G HA2 0.355 4.314 3.960 -0.001 0.000 0.270 259 G HA3 0.355 4.314 3.960 -0.001 0.000 0.270 259 G C 0.463 175.308 174.900 -0.092 0.000 1.352 259 G CA -0.222 44.814 45.100 -0.107 0.000 1.060 259 G HN 0.477 nan 8.290 nan 0.000 0.538 260 D N -0.703 119.649 120.400 -0.079 0.000 2.144 260 D HA -0.122 4.518 4.640 -0.001 0.000 0.199 260 D C 2.257 178.523 176.300 -0.057 0.000 0.984 260 D CA 0.795 54.762 54.000 -0.056 0.000 0.834 260 D CB -0.024 40.746 40.800 -0.050 0.000 0.955 260 D HN 0.429 nan 8.370 nan 0.000 0.465 261 R N -0.215 120.237 120.500 -0.080 0.000 2.113 261 R HA -0.249 4.091 4.340 -0.001 0.000 0.244 261 R C 2.063 178.293 176.300 -0.116 0.000 1.142 261 R CA 1.979 58.023 56.100 -0.093 0.000 0.953 261 R CB -0.015 30.218 30.300 -0.112 0.000 0.860 261 R HN 0.212 nan 8.270 nan 0.000 0.438 262 Q N -0.837 118.853 119.800 -0.182 0.000 2.123 262 Q HA 0.020 4.359 4.340 -0.001 0.000 0.196 262 Q C 2.100 178.107 176.000 0.012 0.000 0.958 262 Q CA 1.151 56.780 55.803 -0.289 0.000 0.841 262 Q CB 0.003 28.254 28.738 -0.811 0.000 0.915 262 Q HN 0.239 nan 8.270 nan 0.000 0.455 263 M N 0.454 120.111 119.600 0.095 0.000 2.149 263 M HA -0.111 4.369 4.480 -0.001 0.000 0.261 263 M C 2.205 178.576 176.300 0.118 0.000 1.064 263 M CA 1.671 57.091 55.300 0.200 0.000 1.102 263 M CB -1.300 31.370 32.600 0.117 0.000 1.369 263 M HN 0.320 nan 8.290 nan 0.000 0.408 264 A N -0.042 122.807 122.820 0.049 0.000 1.927 264 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 264 A C 2.302 179.911 177.584 0.041 0.000 1.185 264 A CA 2.062 54.114 52.037 0.025 0.000 0.639 264 A CB -1.027 17.972 19.000 -0.002 0.000 0.820 264 A HN 0.343 nan 8.150 nan 0.000 0.451 265 V N 0.758 120.710 119.914 0.064 0.000 3.305 265 V HA -0.063 4.056 4.120 -0.001 0.000 0.269 265 V C 1.658 177.816 176.094 0.107 0.000 1.157 265 V CA 1.365 63.711 62.300 0.076 0.000 1.157 265 V CB -1.793 30.076 31.823 0.078 0.000 0.772 265 V HN 0.811 nan 8.190 nan 0.000 0.498 266 T N -2.041 112.592 114.554 0.132 0.000 2.824 266 T HA 0.085 4.434 4.350 -0.001 0.000 0.277 266 T C 0.486 175.203 174.700 0.029 0.000 0.975 266 T CA -0.460 61.697 62.100 0.095 0.000 0.966 266 T CB 0.602 69.529 68.868 0.098 0.000 1.054 266 T HN 0.309 nan 8.240 nan 0.000 0.533 267 N N 0.914 119.611 118.700 -0.005 0.000 3.091 267 N HA -0.009 4.731 4.740 -0.001 0.000 0.301 267 N C 0.350 175.807 175.510 -0.089 0.000 1.325 267 N CA -0.062 52.966 53.050 -0.035 0.000 1.143 267 N CB -0.969 37.498 38.487 -0.032 0.000 1.450 267 N HN 0.821 nan 8.380 nan 0.000 0.542 268 N N 0.154 118.807 118.700 -0.078 0.000 2.725 268 N HA -0.221 4.519 4.740 -0.001 0.000 0.251 268 N C -0.454 174.912 175.510 -0.239 0.000 1.031 268 N CA 0.015 52.988 53.050 -0.127 0.000 0.720 268 N CB -0.642 37.761 38.487 -0.139 0.000 0.930 268 N HN 0.443 nan 8.380 nan 0.000 0.543 269 A N 0.617 123.329 122.820 -0.180 0.000 2.448 269 A HA 0.316 4.635 4.320 -0.001 0.000 0.239 269 A C -0.045 177.395 177.584 -0.241 0.000 1.080 269 A CA 0.122 52.006 52.037 -0.254 0.000 0.779 269 A CB 0.201 19.137 19.000 -0.106 0.000 1.026 269 A HN 0.401 nan 8.150 nan 0.000 0.499 270 Y N -0.895 119.244 120.300 -0.269 0.000 2.300 270 Y HA 0.415 4.965 4.550 -0.001 0.000 0.328 270 Y C -0.000 175.945 175.900 0.076 0.000 1.270 270 Y CA 0.313 58.340 58.100 -0.122 0.000 1.352 270 Y CB 0.853 39.170 38.460 -0.240 0.000 1.286 270 Y HN 0.591 nan 8.280 nan 0.000 0.536 271 F N 3.075 123.140 119.950 0.192 0.000 2.458 271 F HA 0.635 5.162 4.527 -0.001 0.000 0.336 271 F C -1.049 174.835 175.800 0.140 0.000 1.114 271 F CA -1.102 56.988 58.000 0.150 0.000 0.987 271 F CB 0.746 39.811 39.000 0.108 0.000 1.130 271 F HN 0.362 nan 8.300 nan 0.000 0.458 272 M N 5.801 124.934 119.600 -0.778 0.000 2.591 272 M HA 0.399 4.879 4.480 -0.001 0.000 0.306 272 M C -1.541 174.242 176.300 -0.861 0.000 1.190 272 M CA -0.705 54.270 55.300 -0.542 0.000 0.889 272 M CB 2.427 34.985 32.600 -0.069 0.000 1.728 272 M HN 0.625 nan 8.290 nan 0.000 0.458 273 H N 0.287 118.990 119.070 -0.612 0.000 3.140 273 H HA 0.173 4.728 4.556 -0.001 0.000 0.336 273 H C 0.002 175.136 175.328 -0.324 0.000 1.142 273 H CA -0.721 54.976 56.048 -0.585 0.000 1.308 273 H CB 1.725 31.284 29.762 -0.338 0.000 1.970 273 H HN 1.045 nan 8.280 nan 0.000 0.521 274 C N 2.877 121.978 119.300 -0.331 0.000 2.432 274 C HA 0.246 4.706 4.460 -0.001 0.000 0.282 274 C C 0.643 175.707 174.990 0.123 0.000 1.388 274 C CA -0.075 58.901 59.018 -0.071 0.000 1.777 274 C CB -1.404 26.261 27.740 -0.125 0.000 1.882 274 C HN 0.634 nan 8.230 nan 0.000 0.520 275 L N -1.137 120.332 121.223 0.410 0.000 0.588 275 L HA -0.081 4.259 4.340 -0.001 0.000 0.356 275 L C -2.320 174.652 176.870 0.169 0.000 1.005 275 L CA 0.246 55.209 54.840 0.206 0.000 1.223 275 L CB -1.614 40.499 42.059 0.090 0.000 0.021 275 L HN 0.149 nan 8.230 nan 0.000 0.093 276 P HA 0.424 nan 4.420 nan 0.000 0.270 276 P C -1.060 176.238 177.300 -0.004 0.000 1.223 276 P CA -0.298 62.840 63.100 0.064 0.000 0.785 276 P CB 0.657 32.405 31.700 0.079 0.000 0.923 277 V N 1.952 121.783 119.914 -0.138 0.000 2.709 277 V HA 0.433 4.552 4.120 -0.001 0.000 0.308 277 V C 0.056 176.058 176.094 -0.152 0.000 1.062 277 V CA -0.844 61.271 62.300 -0.309 0.000 0.901 277 V CB 2.019 33.516 31.823 -0.544 0.000 1.003 277 V HN 0.367 nan 8.190 nan 0.000 0.425 278 R N 3.126 123.551 120.500 -0.125 0.000 2.196 278 R HA 0.452 4.791 4.340 -0.001 0.000 0.340 278 R C -0.025 176.201 176.300 -0.124 0.000 1.043 278 R CA -0.523 55.504 56.100 -0.123 0.000 0.883 278 R CB 0.874 31.062 30.300 -0.187 0.000 1.078 278 R HN 0.619 nan 8.270 nan 0.000 0.462 279 R N 2.688 123.124 120.500 -0.105 0.000 2.537 279 R HA -0.010 4.329 4.340 -0.001 0.000 0.280 279 R C 0.175 176.420 176.300 -0.093 0.000 1.058 279 R CA -0.136 55.905 56.100 -0.098 0.000 1.057 279 R CB 0.284 30.535 30.300 -0.081 0.000 0.973 279 R HN 0.716 nan 8.270 nan 0.000 0.438 280 N N 1.228 119.873 118.700 -0.092 0.000 2.747 280 N HA -0.198 4.542 4.740 -0.001 0.000 0.249 280 N C -0.183 175.280 175.510 -0.078 0.000 1.107 280 N CA 1.150 54.153 53.050 -0.079 0.000 0.707 280 N CB -0.394 38.053 38.487 -0.067 0.000 1.054 280 N HN 0.588 nan 8.380 nan 0.000 0.555 281 M N -1.380 118.166 119.600 -0.091 0.000 2.199 281 M HA 0.239 4.719 4.480 -0.001 0.000 0.191 281 M C 1.581 177.824 176.300 -0.096 0.000 1.744 281 M CA 0.303 55.541 55.300 -0.105 0.000 1.005 281 M CB -0.206 32.300 32.600 -0.157 0.000 1.478 281 M HN -0.049 nan 8.290 nan 0.000 0.585 282 I N -0.452 120.067 120.570 -0.084 0.000 2.429 282 I HA 0.124 4.293 4.170 -0.001 0.000 0.247 282 I C 0.928 177.055 176.117 0.017 0.000 1.099 282 I CA 0.861 62.146 61.300 -0.026 0.000 1.422 282 I CB -0.026 37.990 38.000 0.027 0.000 1.112 282 I HN 0.072 nan 8.210 nan 0.000 0.430 283 V N -0.197 119.686 119.914 -0.052 0.000 3.012 283 V HA 0.361 4.481 4.120 -0.001 0.000 0.307 283 V C -0.308 175.681 176.094 -0.175 0.000 1.166 283 V CA -0.471 61.739 62.300 -0.150 0.000 0.974 283 V CB 2.217 33.831 31.823 -0.348 0.000 1.040 283 V HN 0.193 nan 8.190 nan 0.000 0.428 284 T N 3.888 118.328 114.554 -0.190 0.000 2.926 284 T HA 0.084 4.434 4.350 -0.001 0.000 0.307 284 T C 0.755 175.363 174.700 -0.153 0.000 1.059 284 T CA 0.288 62.300 62.100 -0.147 0.000 1.122 284 T CB 0.535 69.325 68.868 -0.130 0.000 0.972 284 T HN 0.853 nan 8.240 nan 0.000 0.545 285 D N 1.782 122.117 120.400 -0.108 0.000 2.106 285 D HA -0.126 4.514 4.640 -0.001 0.000 0.191 285 D C 1.805 178.050 176.300 -0.092 0.000 0.997 285 D CA 1.303 55.249 54.000 -0.090 0.000 0.834 285 D CB -0.072 40.689 40.800 -0.065 0.000 0.956 285 D HN 0.564 nan 8.370 nan 0.000 0.448 286 D N 0.210 120.559 120.400 -0.086 0.000 2.104 286 D HA -0.117 4.523 4.640 -0.001 0.000 0.194 286 D C 2.337 178.579 176.300 -0.096 0.000 0.994 286 D CA 0.636 54.590 54.000 -0.075 0.000 0.830 286 D CB -0.263 40.498 40.800 -0.064 0.000 0.959 286 D HN 0.117 nan 8.370 nan 0.000 0.452 287 V N 1.654 121.477 119.914 -0.152 0.000 2.261 287 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 287 V C 2.573 178.527 176.094 -0.235 0.000 1.047 287 V CA 1.123 63.294 62.300 -0.215 0.000 1.015 287 V CB -0.369 31.239 31.823 -0.357 0.000 0.642 287 V HN 0.155 nan 8.190 nan 0.000 0.446 288 I N -0.205 120.199 120.570 -0.277 0.000 2.454 288 I HA -0.211 3.959 4.170 -0.001 0.000 0.254 288 I C 2.338 178.437 176.117 -0.030 0.000 1.156 288 I CA 1.519 62.730 61.300 -0.148 0.000 1.433 288 I CB 0.000 37.931 38.000 -0.116 0.000 1.082 288 I HN 0.440 nan 8.210 nan 0.000 0.432 289 E N 0.160 120.333 120.200 -0.045 0.000 2.442 289 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 289 E C 1.011 177.612 176.600 0.003 0.000 1.030 289 E CA 0.239 56.631 56.400 -0.013 0.000 0.869 289 E CB 0.086 29.773 29.700 -0.022 0.000 0.857 289 E HN 0.485 nan 8.360 nan 0.000 0.505 290 S N 1.758 117.455 115.700 -0.005 0.000 2.589 290 S HA 0.049 4.519 4.470 -0.001 0.000 0.265 290 S C -1.336 173.293 174.600 0.049 0.000 1.342 290 S CA -1.104 57.103 58.200 0.012 0.000 1.005 290 S CB 0.808 64.008 63.200 -0.001 0.000 0.909 290 S HN -0.128 nan 8.310 nan 0.000 0.555 291 P HA -0.039 nan 4.420 nan 0.000 0.226 291 P C 0.706 178.088 177.300 0.137 0.000 1.153 291 P CA 0.863 64.016 63.100 0.088 0.000 0.777 291 P CB 0.036 31.778 31.700 0.071 0.000 0.794 292 Q N -0.165 119.703 119.800 0.114 0.000 2.435 292 Q HA 0.049 4.388 4.340 -0.001 0.000 0.207 292 Q C 1.089 177.257 176.000 0.279 0.000 0.956 292 Q CA 0.379 56.277 55.803 0.158 0.000 0.917 292 Q CB -0.683 28.081 28.738 0.044 0.000 0.997 292 Q HN 0.095 nan 8.270 nan 0.000 0.497 293 S N 0.732 116.564 115.700 0.220 0.000 2.448 293 S HA 0.231 4.701 4.470 -0.001 0.000 0.279 293 S C 0.599 175.288 174.600 0.149 0.000 1.195 293 S CA -0.501 57.853 58.200 0.256 0.000 1.051 293 S CB -0.001 63.328 63.200 0.216 0.000 0.948 293 S HN 0.402 nan 8.310 nan 0.000 0.493 294 I N 3.465 124.073 120.570 0.063 0.000 3.816 294 I HA 0.300 4.470 4.170 -0.001 0.000 0.334 294 I C 1.133 177.191 176.117 -0.098 0.000 1.551 294 I CA -0.374 60.840 61.300 -0.144 0.000 1.153 294 I CB 0.042 37.708 38.000 -0.557 0.000 1.197 294 I HN 0.375 nan 8.210 nan 0.000 0.439 295 V N 1.443 121.366 119.914 0.015 0.000 2.278 295 V HA -0.305 3.814 4.120 -0.001 0.000 0.251 295 V C 2.431 178.523 176.094 -0.003 0.000 1.062 295 V CA 2.395 64.708 62.300 0.020 0.000 1.038 295 V CB -0.226 31.657 31.823 0.100 0.000 0.646 295 V HN 0.489 nan 8.190 nan 0.000 0.447 296 I N -0.511 120.062 120.570 0.005 0.000 2.193 296 I HA -0.063 4.106 4.170 -0.001 0.000 0.240 296 I C -0.172 175.939 176.117 -0.009 0.000 1.084 296 I CA 1.556 62.859 61.300 0.005 0.000 1.365 296 I CB -1.706 36.306 38.000 0.021 0.000 1.064 296 I HN 0.304 nan 8.210 nan 0.000 0.410 297 P HA -0.200 nan 4.420 nan 0.000 0.217 297 P C 1.628 178.905 177.300 -0.039 0.000 1.148 297 P CA 1.395 64.495 63.100 -0.001 0.000 0.828 297 P CB 0.058 31.753 31.700 -0.009 0.000 0.783 298 E N -0.365 119.786 120.200 -0.082 0.000 2.007 298 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 298 E C 2.044 178.605 176.600 -0.064 0.000 0.999 298 E CA 1.236 57.587 56.400 -0.081 0.000 0.811 298 E CB -0.604 29.051 29.700 -0.075 0.000 0.762 298 E HN 0.022 nan 8.360 nan 0.000 0.450 299 A N 1.354 124.149 122.820 -0.041 0.000 1.927 299 A HA -0.268 4.052 4.320 -0.001 0.000 0.220 299 A C 2.409 179.968 177.584 -0.041 0.000 1.185 299 A CA 2.426 54.445 52.037 -0.030 0.000 0.639 299 A CB -1.034 17.962 19.000 -0.006 0.000 0.820 299 A HN 0.455 nan 8.150 nan 0.000 0.451 300 A N 0.026 122.825 122.820 -0.036 0.000 1.917 300 A HA -0.269 4.051 4.320 -0.001 0.000 0.219 300 A C 1.849 179.386 177.584 -0.079 0.000 1.182 300 A CA 1.856 53.870 52.037 -0.039 0.000 0.633 300 A CB -0.982 18.008 19.000 -0.015 0.000 0.819 300 A HN 0.744 nan 8.150 nan 0.000 0.448 301 N N -0.995 117.644 118.700 -0.102 0.000 2.519 301 N HA -0.116 4.624 4.740 -0.001 0.000 0.186 301 N C 1.658 177.037 175.510 -0.219 0.000 1.062 301 N CA 0.193 53.138 53.050 -0.175 0.000 0.910 301 N CB -0.046 38.327 38.487 -0.191 0.000 0.958 301 N HN 0.265 nan 8.380 nan 0.000 0.445 302 R N 1.178 121.584 120.500 -0.157 0.000 2.120 302 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 302 R C 1.799 178.005 176.300 -0.156 0.000 1.123 302 R CA 0.850 56.860 56.100 -0.149 0.000 0.975 302 R CB -0.417 29.839 30.300 -0.074 0.000 0.866 302 R HN 0.519 nan 8.270 nan 0.000 0.446 303 E N 0.288 120.404 120.200 -0.141 0.000 2.106 303 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 303 E C 1.743 178.219 176.600 -0.206 0.000 0.984 303 E CA 0.750 57.065 56.400 -0.142 0.000 0.806 303 E CB 0.174 29.804 29.700 -0.117 0.000 0.750 303 E HN 0.060 nan 8.360 nan 0.000 0.458 304 I N 1.413 121.830 120.570 -0.255 0.000 2.133 304 I HA -0.248 3.921 4.170 -0.001 0.000 0.238 304 I C 2.793 178.645 176.117 -0.441 0.000 1.074 304 I CA 1.538 62.641 61.300 -0.328 0.000 1.342 304 I CB -1.830 35.945 38.000 -0.376 0.000 1.053 304 I HN 0.176 nan 8.210 nan 0.000 0.404 305 S N 1.917 117.262 115.700 -0.591 0.000 2.374 305 S HA -0.223 4.247 4.470 -0.001 0.000 0.227 305 S C 2.229 176.578 174.600 -0.418 0.000 1.037 305 S CA 1.467 59.177 58.200 -0.817 0.000 1.024 305 S CB -0.932 61.839 63.200 -0.715 0.000 0.861 305 S HN 0.441 nan 8.310 nan 0.000 0.456 306 A N 1.751 124.384 122.820 -0.310 0.000 1.873 306 A HA -0.006 4.313 4.320 -0.001 0.000 0.215 306 A C 2.473 179.877 177.584 -0.300 0.000 1.186 306 A CA 1.997 53.862 52.037 -0.286 0.000 0.616 306 A CB -1.652 17.236 19.000 -0.186 0.000 0.823 306 A HN 0.570 nan 8.150 nan 0.000 0.442 307 T N -0.182 114.220 114.554 -0.253 0.000 2.720 307 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 307 T C 1.895 176.468 174.700 -0.212 0.000 1.037 307 T CA 1.636 63.607 62.100 -0.215 0.000 1.144 307 T CB -0.474 68.279 68.868 -0.193 0.000 0.864 307 T HN 0.155 nan 8.240 nan 0.000 0.444 308 V N 1.191 120.976 119.914 -0.214 0.000 2.261 308 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 308 V C 2.690 178.673 176.094 -0.184 0.000 1.047 308 V CA 1.446 63.658 62.300 -0.147 0.000 1.015 308 V CB -0.814 30.993 31.823 -0.026 0.000 0.642 308 V HN 0.305 nan 8.190 nan 0.000 0.446 309 V N -0.533 119.217 119.914 -0.274 0.000 2.287 309 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 309 V C 2.414 178.276 176.094 -0.387 0.000 1.053 309 V CA 1.906 63.922 62.300 -0.475 0.000 1.027 309 V CB -0.660 30.618 31.823 -0.907 0.000 0.646 309 V HN 0.390 nan 8.190 nan 0.000 0.447 310 L N 0.108 121.096 121.223 -0.392 0.000 2.012 310 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 310 L C 2.454 179.212 176.870 -0.187 0.000 1.073 310 L CA 2.149 56.808 54.840 -0.302 0.000 0.748 310 L CB -1.055 40.843 42.059 -0.268 0.000 0.891 310 L HN 0.376 nan 8.230 nan 0.000 0.431 311 K N -1.035 119.252 120.400 -0.189 0.000 2.009 311 K HA -0.210 4.110 4.320 -0.001 0.000 0.210 311 K C 2.250 178.755 176.600 -0.158 0.000 1.049 311 K CA 1.251 57.431 56.287 -0.180 0.000 0.929 311 K CB -0.031 32.321 32.500 -0.247 0.000 0.714 311 K HN 0.127 nan 8.250 nan 0.000 0.440 312 R N 0.834 121.241 120.500 -0.156 0.000 2.094 312 R HA -0.155 4.185 4.340 -0.001 0.000 0.239 312 R C 2.483 178.742 176.300 -0.067 0.000 1.137 312 R CA 1.535 57.569 56.100 -0.110 0.000 0.943 312 R CB -1.115 29.122 30.300 -0.104 0.000 0.850 312 R HN 0.352 nan 8.270 nan 0.000 0.433 313 L N 0.655 121.835 121.223 -0.071 0.000 2.042 313 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 313 L C 2.661 179.527 176.870 -0.007 0.000 1.076 313 L CA 1.210 56.040 54.840 -0.016 0.000 0.749 313 L CB -0.593 41.465 42.059 -0.003 0.000 0.893 313 L HN 0.144 nan 8.230 nan 0.000 0.432 314 L N -0.289 120.916 121.223 -0.030 0.000 1.989 314 L HA -0.246 4.094 4.340 -0.001 0.000 0.211 314 L C 2.602 179.465 176.870 -0.012 0.000 1.071 314 L CA 1.516 56.347 54.840 -0.015 0.000 0.749 314 L CB -0.551 41.492 42.059 -0.028 0.000 0.890 314 L HN 0.298 nan 8.230 nan 0.000 0.431 315 E N -0.462 119.718 120.200 -0.033 0.000 2.219 315 E HA -0.271 4.079 4.350 -0.001 0.000 0.198 315 E C 1.347 177.951 176.600 0.006 0.000 0.998 315 E CA 1.269 57.655 56.400 -0.023 0.000 0.818 315 E CB -0.326 29.344 29.700 -0.051 0.000 0.741 315 E HN 0.531 nan 8.360 nan 0.000 0.477 316 N N 0.157 118.866 118.700 0.015 0.000 2.235 316 N HA 0.085 4.825 4.740 -0.001 0.000 0.209 316 N C -0.313 175.211 175.510 0.024 0.000 1.122 316 N CA -0.308 52.762 53.050 0.033 0.000 0.845 316 N CB 0.378 38.898 38.487 0.054 0.000 1.004 316 N HN -0.010 nan 8.380 nan 0.000 0.499 317 L N 2.566 123.802 121.223 0.021 0.000 2.426 317 L HA 0.240 4.579 4.340 -0.001 0.000 0.271 317 L C -1.204 175.676 176.870 0.017 0.000 1.169 317 L CA -1.371 53.483 54.840 0.023 0.000 0.836 317 L CB 0.214 42.289 42.059 0.027 0.000 1.112 317 L HN 0.194 nan 8.230 nan 0.000 0.465 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.105 63.100 0.008 0.000 0.800 318 P CB 0.000 31.704 31.700 0.007 0.000 0.726