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 2fg7_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMKKFTCVQ DIGDLKSALA ESFEIKKDRF KYVELGRNKT LLMIFFNSSL DATA SEQUENCE RTRLSTQKAA LNLGMNVIVL DINQGAWKLE TERGVIMDGD KPEHLLEAIP 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 0.000 174.738 174.600 0.230 0.000 1.055 -1 S CA 0.000 58.246 58.200 0.077 0.000 1.107 -1 S CB 0.000 63.238 63.200 0.063 0.000 0.593 0 H N 1.768 120.826 119.070 -0.019 0.000 2.680 0 H HA 0.451 5.009 4.556 0.005 0.000 0.260 0 H C -0.528 174.798 175.328 -0.003 0.000 1.328 0 H CA -0.447 55.595 56.048 -0.011 0.000 1.269 0 H CB 0.549 30.306 29.762 -0.008 0.000 1.446 0 H HN 0.332 nan 8.280 nan 0.000 0.527 1 M N 3.471 123.123 119.600 0.086 0.000 2.184 1 M HA 0.048 4.531 4.480 0.005 0.000 0.351 1 M C 0.224 176.559 176.300 0.059 0.000 1.395 1 M CA 0.282 55.622 55.300 0.067 0.000 1.117 1 M CB 0.314 32.941 32.600 0.044 0.000 1.708 1 M HN 0.463 nan 8.290 nan 0.000 0.468 2 K N 3.622 124.066 120.400 0.073 0.000 2.391 2 K HA 0.175 4.498 4.320 0.005 0.000 0.197 2 K C -0.395 176.259 176.600 0.089 0.000 1.087 2 K CA 0.269 56.594 56.287 0.064 0.000 1.012 2 K CB 0.622 33.153 32.500 0.052 0.000 0.925 2 K HN 0.650 nan 8.250 nan 0.000 0.547 3 K N -0.578 119.895 120.400 0.123 0.000 2.617 3 K HA 0.320 4.643 4.320 0.005 0.000 0.293 3 K C -1.804 174.959 176.600 0.272 0.000 1.034 3 K CA -0.930 55.458 56.287 0.169 0.000 0.884 3 K CB 1.106 33.668 32.500 0.103 0.000 1.541 3 K HN -0.129 nan 8.250 nan 0.000 0.409 4 F N 1.868 121.889 119.950 0.118 0.000 3.090 4 F HA 0.327 4.857 4.527 0.004 0.000 0.381 4 F C -0.246 175.641 175.800 0.145 0.000 1.231 4 F CA -0.064 58.014 58.000 0.129 0.000 1.177 4 F CB 1.660 40.753 39.000 0.154 0.000 1.598 4 F HN 0.813 nan 8.300 nan 0.000 0.589 5 T N -0.836 113.554 114.554 -0.272 0.000 3.048 5 T HA 0.279 4.632 4.350 0.005 0.000 0.254 5 T C 0.456 175.003 174.700 -0.255 0.000 0.942 5 T CA 0.694 62.656 62.100 -0.231 0.000 0.931 5 T CB -0.320 68.491 68.868 -0.096 0.000 1.220 5 T HN 0.586 nan 8.240 nan 0.000 0.503 6 C N -0.042 119.109 119.300 -0.249 0.000 2.779 6 C HA 0.864 5.327 4.460 0.005 0.000 0.314 6 C C 1.813 176.656 174.990 -0.244 0.000 1.231 6 C CA -0.533 58.389 59.018 -0.161 0.000 1.652 6 C CB 1.123 28.795 27.740 -0.113 0.000 2.198 6 C HN 0.104 nan 8.230 nan 0.000 0.483 7 V N 1.490 121.195 119.914 -0.347 0.000 2.527 7 V HA -0.245 3.878 4.120 0.005 0.000 0.255 7 V C 2.381 178.125 176.094 -0.584 0.000 1.081 7 V CA 2.662 64.432 62.300 -0.884 0.000 1.092 7 V CB -0.682 30.173 31.823 -1.613 0.000 0.673 7 V HN 1.014 nan 8.190 nan 0.000 0.470 8 Q N 0.083 119.664 119.800 -0.365 0.000 2.096 8 Q HA -0.198 4.145 4.340 0.005 0.000 0.204 8 Q C 1.975 177.874 176.000 -0.169 0.000 0.982 8 Q CA 2.227 57.877 55.803 -0.254 0.000 0.850 8 Q CB -0.554 28.074 28.738 -0.182 0.000 0.901 8 Q HN 0.688 nan 8.270 nan 0.000 0.422 9 D N -0.271 120.067 120.400 -0.104 0.000 2.228 9 D HA -0.164 4.479 4.640 0.005 0.000 0.203 9 D C 1.555 177.899 176.300 0.074 0.000 0.988 9 D CA 0.791 54.809 54.000 0.029 0.000 0.864 9 D CB -0.064 40.817 40.800 0.135 0.000 0.928 9 D HN 0.218 nan 8.370 nan 0.000 0.469 10 I N -0.131 120.451 120.570 0.020 0.000 2.761 10 I HA 0.028 4.201 4.170 0.005 0.000 0.261 10 I C 1.450 177.492 176.117 -0.125 0.000 1.198 10 I CA 0.986 62.258 61.300 -0.045 0.000 1.482 10 I CB -0.300 37.601 38.000 -0.166 0.000 1.100 10 I HN 0.143 nan 8.210 nan 0.000 0.445 11 G N 0.345 109.056 108.800 -0.149 0.000 2.512 11 G HA2 -0.361 3.602 3.960 0.005 0.000 0.254 11 G HA3 -0.361 3.602 3.960 0.005 0.000 0.254 11 G C -0.211 174.594 174.900 -0.159 0.000 1.199 11 G CA 0.089 45.109 45.100 -0.133 0.000 0.941 11 G HN 0.505 nan 8.290 nan 0.000 0.569 12 D N 1.121 121.453 120.400 -0.114 0.000 2.412 12 D HA 0.314 4.957 4.640 0.005 0.000 0.257 12 D C 1.955 178.195 176.300 -0.100 0.000 1.217 12 D CA 0.311 54.249 54.000 -0.102 0.000 0.897 12 D CB 0.221 40.982 40.800 -0.065 0.000 1.132 12 D HN 0.472 nan 8.370 nan 0.000 0.493 13 L N 3.812 124.962 121.223 -0.121 0.000 2.083 13 L HA -0.159 4.183 4.340 0.005 0.000 0.209 13 L C 2.444 179.316 176.870 0.004 0.000 1.083 13 L CA 1.055 55.846 54.840 -0.083 0.000 0.752 13 L CB -0.465 41.529 42.059 -0.109 0.000 0.899 13 L HN 0.576 nan 8.230 nan 0.000 0.433 14 K N 0.652 121.049 120.400 -0.004 0.000 2.001 14 K HA -0.235 4.088 4.320 0.005 0.000 0.214 14 K C 2.297 178.932 176.600 0.059 0.000 1.050 14 K CA 2.256 58.563 56.287 0.033 0.000 0.934 14 K CB -0.112 32.394 32.500 0.010 0.000 0.718 14 K HN 0.356 nan 8.250 nan 0.000 0.443 15 S N 0.078 115.797 115.700 0.032 0.000 2.423 15 S HA -0.032 4.441 4.470 0.005 0.000 0.231 15 S C 2.138 176.775 174.600 0.063 0.000 1.014 15 S CA 0.770 58.995 58.200 0.041 0.000 0.965 15 S CB -0.187 63.021 63.200 0.014 0.000 0.785 15 S HN 0.440 nan 8.310 nan 0.000 0.495 16 A N 2.257 125.111 122.820 0.058 0.000 1.873 16 A HA 0.185 4.508 4.320 0.005 0.000 0.215 16 A C 2.274 179.998 177.584 0.233 0.000 1.186 16 A CA 1.276 53.375 52.037 0.104 0.000 0.616 16 A CB -0.869 18.122 19.000 -0.015 0.000 0.823 16 A HN 0.515 nan 8.150 nan 0.000 0.442 17 L N -0.686 120.681 121.223 0.239 0.000 2.131 17 L HA -0.185 4.158 4.340 0.005 0.000 0.210 17 L C 3.063 180.121 176.870 0.313 0.000 1.092 17 L CA 0.838 55.854 54.840 0.293 0.000 0.759 17 L CB -0.540 41.720 42.059 0.335 0.000 0.903 17 L HN 0.457 nan 8.230 nan 0.000 0.435 18 A N 0.239 123.195 122.820 0.227 0.000 1.851 18 A HA -0.245 4.078 4.320 0.005 0.000 0.216 18 A C 2.179 179.863 177.584 0.167 0.000 1.195 18 A CA 1.837 53.994 52.037 0.199 0.000 0.622 18 A CB -0.535 18.536 19.000 0.118 0.000 0.831 18 A HN 0.439 nan 8.150 nan 0.000 0.444 19 E N -0.063 120.199 120.200 0.104 0.000 2.085 19 E HA -0.144 4.209 4.350 0.005 0.000 0.194 19 E C 2.360 178.965 176.600 0.008 0.000 0.994 19 E CA 1.275 57.703 56.400 0.048 0.000 0.801 19 E CB -0.220 29.479 29.700 -0.002 0.000 0.743 19 E HN 0.585 nan 8.360 nan 0.000 0.453 20 S N 0.713 116.397 115.700 -0.026 0.000 2.359 20 S HA -0.182 4.291 4.470 0.005 0.000 0.222 20 S C 1.704 176.141 174.600 -0.272 0.000 1.038 20 S CA 1.408 59.464 58.200 -0.239 0.000 1.051 20 S CB -0.445 62.515 63.200 -0.401 0.000 0.944 20 S HN 0.225 nan 8.310 nan 0.000 0.433 21 F N 1.585 121.530 119.950 -0.009 0.000 2.365 21 F HA -0.006 4.526 4.527 0.008 0.000 0.300 21 F C 2.471 178.275 175.800 0.007 0.000 1.090 21 F CA 0.847 58.844 58.000 -0.005 0.000 1.408 21 F CB -0.253 38.751 39.000 0.007 0.000 1.060 21 F HN 0.281 nan 8.300 nan 0.000 0.534 22 E N 1.068 121.367 120.200 0.165 0.000 2.051 22 E HA -0.211 4.142 4.350 0.005 0.000 0.192 22 E C 2.221 178.881 176.600 0.100 0.000 0.991 22 E CA 1.501 57.981 56.400 0.132 0.000 0.799 22 E CB -0.190 29.592 29.700 0.136 0.000 0.748 22 E HN 0.423 nan 8.360 nan 0.000 0.449 23 I N 0.675 121.277 120.570 0.053 0.000 2.439 23 I HA -0.211 3.962 4.170 0.005 0.000 0.251 23 I C 2.409 178.510 176.117 -0.025 0.000 1.139 23 I CA 0.778 62.087 61.300 0.016 0.000 1.438 23 I CB -0.168 37.800 38.000 -0.053 0.000 1.085 23 I HN 0.044 nan 8.210 nan 0.000 0.427 24 K N 0.827 121.205 120.400 -0.038 0.000 2.097 24 K HA -0.206 4.117 4.320 0.005 0.000 0.206 24 K C 2.130 178.745 176.600 0.025 0.000 1.049 24 K CA 1.322 57.590 56.287 -0.031 0.000 0.933 24 K CB -0.048 32.441 32.500 -0.018 0.000 0.717 24 K HN 0.036 nan 8.250 nan 0.000 0.442 25 K N 0.825 121.261 120.400 0.059 0.000 2.031 25 K HA -0.062 4.261 4.320 0.005 0.000 0.205 25 K C 0.569 177.201 176.600 0.053 0.000 1.049 25 K CA 1.072 57.397 56.287 0.063 0.000 0.939 25 K CB 0.147 32.692 32.500 0.075 0.000 0.717 25 K HN -0.045 nan 8.250 nan 0.000 0.438 26 D N -0.348 120.084 120.400 0.053 0.000 2.456 26 D HA 0.115 4.758 4.640 0.005 0.000 0.287 26 D C 0.506 176.836 176.300 0.050 0.000 1.186 26 D CA -0.150 53.883 54.000 0.056 0.000 0.916 26 D CB 0.479 41.302 40.800 0.038 0.000 1.029 26 D HN -0.174 nan 8.370 nan 0.000 0.498 27 R N 1.228 121.748 120.500 0.033 0.000 2.113 27 R HA -0.132 4.211 4.340 0.005 0.000 0.244 27 R C 0.926 177.080 176.300 -0.243 0.000 1.142 27 R CA 1.595 57.628 56.100 -0.112 0.000 0.953 27 R CB -0.387 29.828 30.300 -0.142 0.000 0.860 27 R HN 0.283 nan 8.270 nan 0.000 0.438 28 F N 0.237 120.196 119.950 0.016 0.000 2.730 28 F HA 0.301 4.831 4.527 0.005 0.000 0.295 28 F C 1.521 177.311 175.800 -0.017 0.000 1.143 28 F CA -0.282 57.726 58.000 0.014 0.000 1.367 28 F CB 0.089 39.090 39.000 0.001 0.000 0.970 28 F HN 0.001 nan 8.300 nan 0.000 0.514 29 K N -0.006 120.429 120.400 0.059 0.000 2.152 29 K HA -0.174 4.149 4.320 0.005 0.000 0.206 29 K C 0.375 176.752 176.600 -0.372 0.000 1.048 29 K CA 1.665 57.850 56.287 -0.171 0.000 0.933 29 K CB -0.049 32.284 32.500 -0.277 0.000 0.721 29 K HN 0.351 nan 8.250 nan 0.000 0.447 30 Y N -0.701 119.613 120.300 0.023 0.000 2.720 30 Y HA 0.121 4.673 4.550 0.004 0.000 0.277 30 Y C 1.018 176.936 175.900 0.031 0.000 1.144 30 Y CA -0.453 57.656 58.100 0.015 0.000 1.221 30 Y CB 0.660 39.111 38.460 -0.014 0.000 1.163 30 Y HN -0.158 nan 8.280 nan 0.000 0.537 31 V N 0.339 120.349 119.914 0.161 0.000 2.828 31 V HA -0.211 3.912 4.120 0.005 0.000 0.260 31 V C 1.737 177.904 176.094 0.122 0.000 1.101 31 V CA 2.028 64.435 62.300 0.178 0.000 1.123 31 V CB 0.103 32.085 31.823 0.265 0.000 0.704 31 V HN 0.401 nan 8.190 nan 0.000 0.493 32 E N -0.782 119.475 120.200 0.095 0.000 2.340 32 E HA 0.007 4.359 4.350 0.005 0.000 0.194 32 E C 1.836 178.481 176.600 0.076 0.000 0.996 32 E CA 0.436 56.879 56.400 0.070 0.000 0.869 32 E CB 0.086 29.813 29.700 0.045 0.000 0.835 32 E HN 0.557 nan 8.360 nan 0.000 0.493 33 L N 0.682 121.969 121.223 0.106 0.000 2.012 33 L HA -0.055 4.288 4.340 0.005 0.000 0.210 33 L C 1.852 178.758 176.870 0.060 0.000 1.073 33 L CA 2.301 57.198 54.840 0.095 0.000 0.748 33 L CB -0.802 41.334 42.059 0.129 0.000 0.891 33 L HN 0.112 nan 8.230 nan 0.000 0.431 34 G N -0.794 108.041 108.800 0.057 0.000 3.181 34 G HA2 -0.022 3.941 3.960 0.005 0.000 0.219 34 G HA3 -0.022 3.941 3.960 0.005 0.000 0.219 34 G C 0.726 175.654 174.900 0.047 0.000 1.182 34 G CA -0.360 44.766 45.100 0.043 0.000 0.791 34 G HN 0.338 nan 8.290 nan 0.000 0.537 35 R N 0.812 121.341 120.500 0.049 0.000 2.583 35 R HA -0.060 4.283 4.340 0.005 0.000 0.274 35 R C 0.266 176.590 176.300 0.040 0.000 0.998 35 R CA 0.154 56.281 56.100 0.045 0.000 1.081 35 R CB 0.049 30.374 30.300 0.041 0.000 0.940 35 R HN 0.205 nan 8.270 nan 0.000 0.413 36 N N 1.700 120.424 118.700 0.040 0.000 2.725 36 N HA -0.172 4.571 4.740 0.005 0.000 0.249 36 N C -1.406 174.129 175.510 0.042 0.000 1.103 36 N CA 1.309 54.383 53.050 0.039 0.000 0.707 36 N CB -0.411 38.096 38.487 0.034 0.000 1.043 36 N HN 0.531 nan 8.380 nan 0.000 0.553 37 K N 0.513 120.941 120.400 0.046 0.000 2.292 37 K HA 0.478 4.801 4.320 0.005 0.000 0.257 37 K C -0.017 176.618 176.600 0.059 0.000 0.940 37 K CA -0.283 56.034 56.287 0.049 0.000 0.811 37 K CB 1.741 34.267 32.500 0.043 0.000 1.120 37 K HN -0.104 nan 8.250 nan 0.000 0.428 38 T N 2.688 117.283 114.554 0.068 0.000 2.779 38 T HA 0.359 4.712 4.350 0.005 0.000 0.280 38 T C -0.493 174.263 174.700 0.093 0.000 0.987 38 T CA -0.640 61.508 62.100 0.079 0.000 0.966 38 T CB 0.900 69.819 68.868 0.084 0.000 0.933 38 T HN 0.311 nan 8.240 nan 0.000 0.442 39 L N 4.580 125.863 121.223 0.101 0.000 2.295 39 L HA 0.746 5.089 4.340 0.005 0.000 0.285 39 L C -1.171 175.769 176.870 0.116 0.000 1.035 39 L CA -0.838 54.079 54.840 0.128 0.000 0.806 39 L CB 0.993 43.144 42.059 0.152 0.000 1.214 39 L HN 0.532 nan 8.230 nan 0.000 0.426 40 L N 6.089 127.373 121.223 0.102 0.000 2.294 40 L HA 0.576 4.919 4.340 0.005 0.000 0.283 40 L C -0.923 175.958 176.870 0.018 0.000 1.015 40 L CA -0.203 54.683 54.840 0.078 0.000 0.831 40 L CB 1.208 43.321 42.059 0.089 0.000 1.217 40 L HN 0.710 nan 8.230 nan 0.000 0.420 41 M N 6.595 126.217 119.600 0.036 0.000 2.080 41 M HA 0.462 4.945 4.480 0.005 0.000 0.350 41 M C -0.857 175.400 176.300 -0.072 0.000 1.173 41 M CA -0.041 55.231 55.300 -0.048 0.000 1.052 41 M CB 1.097 33.782 32.600 0.141 0.000 1.577 41 M HN 0.458 nan 8.290 nan 0.000 0.455 42 I N 3.366 123.766 120.570 -0.283 0.000 2.378 42 I HA 0.428 4.601 4.170 0.005 0.000 0.291 42 I C -1.123 174.737 176.117 -0.428 0.000 0.992 42 I CA -0.460 60.707 61.300 -0.222 0.000 1.154 42 I CB 1.165 39.077 38.000 -0.147 0.000 1.315 42 I HN 0.501 nan 8.210 nan 0.000 0.448 43 F N 5.285 125.134 119.950 -0.167 0.000 2.427 43 F HA 0.387 4.917 4.527 0.004 0.000 0.348 43 F C 0.316 175.985 175.800 -0.219 0.000 1.125 43 F CA -0.351 57.568 58.000 -0.136 0.000 0.989 43 F CB 1.158 40.086 39.000 -0.120 0.000 1.165 43 F HN 0.334 nan 8.300 nan 0.000 0.442 44 F N 1.039 120.975 119.950 -0.024 0.000 2.746 44 F HA 0.215 4.745 4.527 0.005 0.000 0.297 44 F C 0.384 176.110 175.800 -0.123 0.000 1.113 44 F CA -0.080 57.893 58.000 -0.046 0.000 1.367 44 F CB -0.016 38.953 39.000 -0.050 0.000 1.111 44 F HN 0.355 nan 8.300 nan 0.000 0.590 45 N N -2.087 116.590 118.700 -0.039 0.000 2.697 45 N HA 0.345 5.088 4.740 0.005 0.000 0.272 45 N C -0.764 174.621 175.510 -0.207 0.000 1.381 45 N CA -0.693 52.160 53.050 -0.329 0.000 0.797 45 N CB 1.132 38.947 38.487 -1.119 0.000 1.523 45 N HN -0.319 nan 8.380 nan 0.000 0.518 46 S N -0.151 115.391 115.700 -0.263 0.000 2.589 46 S HA 0.553 5.026 4.470 0.005 0.000 0.265 46 S C -0.283 174.268 174.600 -0.082 0.000 1.342 46 S CA -0.246 57.862 58.200 -0.154 0.000 1.005 46 S CB 0.515 63.653 63.200 -0.103 0.000 0.909 46 S HN 0.515 nan 8.310 nan 0.000 0.555 47 S N 0.247 115.889 115.700 -0.097 0.000 2.604 47 S HA 0.331 4.804 4.470 0.005 0.000 0.296 47 S C -0.402 174.151 174.600 -0.078 0.000 1.097 47 S CA -0.760 57.432 58.200 -0.014 0.000 0.883 47 S CB 0.394 63.666 63.200 0.119 0.000 1.081 47 S HN 0.624 nan 8.310 nan 0.000 0.448 48 L N 3.636 124.863 121.223 0.006 0.000 2.590 48 L HA 0.407 4.750 4.340 0.005 0.000 0.181 48 L C 2.265 179.150 176.870 0.027 0.000 1.134 48 L CA 0.108 54.943 54.840 -0.010 0.000 0.850 48 L CB -0.304 41.758 42.059 0.006 0.000 1.172 48 L HN 0.802 nan 8.230 nan 0.000 0.498 49 R N -0.300 120.239 120.500 0.066 0.000 2.088 49 R HA -0.155 4.188 4.340 0.005 0.000 0.232 49 R C 2.033 178.404 176.300 0.119 0.000 1.136 49 R CA 2.479 58.627 56.100 0.078 0.000 0.926 49 R CB -0.801 29.549 30.300 0.084 0.000 0.837 49 R HN 0.350 nan 8.270 nan 0.000 0.429 50 T N 0.653 115.325 114.554 0.196 0.000 2.720 50 T HA -0.219 4.134 4.350 0.005 0.000 0.268 50 T C 1.745 176.631 174.700 0.309 0.000 1.037 50 T CA 1.660 63.926 62.100 0.277 0.000 1.144 50 T CB -0.257 68.838 68.868 0.380 0.000 0.864 50 T HN 0.314 nan 8.240 nan 0.000 0.444 51 R N 0.251 120.903 120.500 0.253 0.000 2.080 51 R HA -0.106 4.237 4.340 0.005 0.000 0.236 51 R C 2.154 178.511 176.300 0.095 0.000 1.137 51 R CA 1.422 57.596 56.100 0.123 0.000 0.943 51 R CB -0.414 29.727 30.300 -0.265 0.000 0.846 51 R HN 0.219 nan 8.270 nan 0.000 0.431 52 L N 0.835 122.088 121.223 0.049 0.000 2.023 52 L HA -0.097 4.246 4.340 0.005 0.000 0.205 52 L C 2.740 179.640 176.870 0.050 0.000 1.073 52 L CA 2.198 57.060 54.840 0.037 0.000 0.745 52 L CB -1.044 41.024 42.059 0.015 0.000 0.900 52 L HN 0.407 nan 8.230 nan 0.000 0.435 53 S N -2.017 113.715 115.700 0.052 0.000 2.387 53 S HA -0.227 4.246 4.470 0.005 0.000 0.230 53 S C 1.904 176.523 174.600 0.033 0.000 1.035 53 S CA 1.903 60.120 58.200 0.027 0.000 1.014 53 S CB -1.035 62.175 63.200 0.017 0.000 0.836 53 S HN 0.469 nan 8.310 nan 0.000 0.466 54 T N 2.135 116.745 114.554 0.094 0.000 2.904 54 T HA -0.027 4.326 4.350 0.005 0.000 0.267 54 T C 2.005 176.761 174.700 0.093 0.000 1.059 54 T CA 1.422 63.587 62.100 0.109 0.000 1.137 54 T CB -0.302 68.709 68.868 0.238 0.000 0.879 54 T HN 0.574 nan 8.240 nan 0.000 0.467 55 Q N 0.686 120.545 119.800 0.099 0.000 2.046 55 Q HA -0.079 4.264 4.340 0.005 0.000 0.200 55 Q C 2.397 178.424 176.000 0.046 0.000 0.975 55 Q CA 1.151 57.002 55.803 0.081 0.000 0.836 55 Q CB -0.188 28.595 28.738 0.076 0.000 0.896 55 Q HN 0.218 nan 8.270 nan 0.000 0.428 56 K N 1.382 121.799 120.400 0.028 0.000 2.044 56 K HA -0.178 4.145 4.320 0.005 0.000 0.210 56 K C 1.878 178.452 176.600 -0.045 0.000 1.049 56 K CA 1.688 57.977 56.287 0.004 0.000 0.927 56 K CB -0.673 31.822 32.500 -0.008 0.000 0.713 56 K HN 0.196 nan 8.250 nan 0.000 0.443 57 A N 0.566 123.348 122.820 -0.063 0.000 1.873 57 A HA -0.148 4.175 4.320 0.005 0.000 0.218 57 A C 2.427 179.958 177.584 -0.089 0.000 1.193 57 A CA 2.596 54.565 52.037 -0.113 0.000 0.629 57 A CB -1.328 17.596 19.000 -0.127 0.000 0.826 57 A HN 0.476 nan 8.150 nan 0.000 0.447 58 A N -0.567 122.233 122.820 -0.034 0.000 1.940 58 A HA -0.052 4.271 4.320 0.005 0.000 0.219 58 A C 2.171 179.764 177.584 0.015 0.000 1.176 58 A CA 1.563 53.599 52.037 -0.002 0.000 0.631 58 A CB -0.580 18.447 19.000 0.046 0.000 0.814 58 A HN 0.499 nan 8.150 nan 0.000 0.446 59 L N -0.361 120.878 121.223 0.027 0.000 2.093 59 L HA -0.163 4.180 4.340 0.005 0.000 0.208 59 L C 2.053 178.976 176.870 0.088 0.000 1.085 59 L CA 0.943 55.830 54.840 0.079 0.000 0.755 59 L CB -0.628 41.497 42.059 0.111 0.000 0.904 59 L HN 0.350 nan 8.230 nan 0.000 0.435 60 N N 0.435 119.083 118.700 -0.087 0.000 2.272 60 N HA -0.128 4.615 4.740 0.005 0.000 0.185 60 N C 1.492 176.963 175.510 -0.066 0.000 1.014 60 N CA 1.179 54.034 53.050 -0.325 0.000 0.870 60 N CB -0.131 38.064 38.487 -0.488 0.000 0.975 60 N HN 0.363 nan 8.380 nan 0.000 0.433 61 L N -0.420 120.796 121.223 -0.010 0.000 2.685 61 L HA 0.255 4.598 4.340 0.005 0.000 0.233 61 L C 1.030 177.944 176.870 0.073 0.000 1.173 61 L CA -0.183 54.680 54.840 0.039 0.000 0.961 61 L CB -0.255 41.801 42.059 -0.005 0.000 1.217 61 L HN 0.088 nan 8.230 nan 0.000 0.478 62 G N 0.451 109.312 108.800 0.101 0.000 2.203 62 G HA2 -0.322 3.641 3.960 0.005 0.000 0.263 62 G HA3 -0.322 3.641 3.960 0.005 0.000 0.263 62 G C 0.378 175.320 174.900 0.071 0.000 1.012 62 G CA 0.409 45.567 45.100 0.097 0.000 0.749 62 G HN 0.314 nan 8.290 nan 0.000 0.512 63 M N -0.592 119.045 119.600 0.062 0.000 2.159 63 M HA 0.271 4.754 4.480 0.005 0.000 0.293 63 M C 0.796 177.132 176.300 0.060 0.000 1.186 63 M CA -0.149 55.185 55.300 0.056 0.000 1.073 63 M CB 0.513 33.144 32.600 0.050 0.000 1.419 63 M HN 0.223 nan 8.290 nan 0.000 0.490 64 N N -0.645 118.091 118.700 0.060 0.000 2.443 64 N HA 0.526 5.269 4.740 0.005 0.000 0.295 64 N C -1.632 173.920 175.510 0.069 0.000 1.076 64 N CA -0.649 52.437 53.050 0.060 0.000 0.919 64 N CB 1.877 40.398 38.487 0.056 0.000 1.176 64 N HN 0.199 nan 8.380 nan 0.000 0.487 65 V N 2.987 122.941 119.914 0.067 0.000 2.588 65 V HA 0.477 4.600 4.120 0.005 0.000 0.304 65 V C -0.401 175.736 176.094 0.072 0.000 1.042 65 V CA -0.625 61.722 62.300 0.078 0.000 0.877 65 V CB 1.574 33.445 31.823 0.081 0.000 0.996 65 V HN 0.571 nan 8.190 nan 0.000 0.425 66 I N 4.589 125.208 120.570 0.081 0.000 2.439 66 I HA 0.434 4.607 4.170 0.005 0.000 0.285 66 I C -0.711 175.459 176.117 0.088 0.000 1.021 66 I CA -0.774 60.569 61.300 0.072 0.000 1.091 66 I CB 2.116 40.159 38.000 0.071 0.000 1.242 66 I HN 0.287 nan 8.210 nan 0.000 0.439 67 V N 7.004 126.968 119.914 0.084 0.000 2.383 67 V HA 0.349 4.472 4.120 0.005 0.000 0.275 67 V C -0.120 176.027 176.094 0.089 0.000 1.036 67 V CA -0.514 61.860 62.300 0.122 0.000 0.889 67 V CB 1.901 33.789 31.823 0.108 0.000 0.985 67 V HN 0.458 nan 8.190 nan 0.000 0.459 68 L N 4.970 126.261 121.223 0.114 0.000 2.325 68 L HA 0.594 4.937 4.340 0.005 0.000 0.281 68 L C -0.823 176.084 176.870 0.062 0.000 1.004 68 L CA -0.076 54.797 54.840 0.055 0.000 0.823 68 L CB 1.793 43.873 42.059 0.035 0.000 1.236 68 L HN 0.612 nan 8.230 nan 0.000 0.415 69 D N 6.843 127.241 120.400 -0.004 0.000 2.454 69 D HA 0.329 4.972 4.640 0.005 0.000 0.225 69 D C 0.645 176.879 176.300 -0.110 0.000 1.081 69 D CA -0.253 53.725 54.000 -0.036 0.000 0.864 69 D CB 1.582 42.338 40.800 -0.073 0.000 1.040 69 D HN 0.478 nan 8.370 nan 0.000 0.517 70 I N 1.976 122.428 120.570 -0.197 0.000 3.292 70 I HA -0.178 3.995 4.170 0.005 0.000 0.279 70 I C 1.522 177.543 176.117 -0.159 0.000 1.268 70 I CA 0.069 61.233 61.300 -0.228 0.000 1.342 70 I CB 0.265 37.996 38.000 -0.448 0.000 1.366 70 I HN 0.469 nan 8.210 nan 0.000 0.615 71 N N 0.807 119.440 118.700 -0.113 0.000 2.319 71 N HA -0.247 4.496 4.740 0.005 0.000 0.215 71 N C 1.056 176.513 175.510 -0.090 0.000 1.091 71 N CA 1.921 54.928 53.050 -0.071 0.000 2.762 71 N CB -0.775 37.680 38.487 -0.053 0.000 0.823 71 N HN 0.667 nan 8.380 nan 0.000 0.453 72 Q N 0.060 119.796 119.800 -0.106 0.000 1.879 72 Q HA 0.147 4.490 4.340 0.005 0.000 0.214 72 Q C 2.250 178.162 176.000 -0.147 0.000 0.973 72 Q CA 1.562 57.299 55.803 -0.110 0.000 0.856 72 Q CB -0.446 28.232 28.738 -0.099 0.000 0.907 72 Q HN 0.503 nan 8.270 nan 0.000 0.436 73 G N 0.153 108.861 108.800 -0.154 0.000 2.551 73 G HA2 0.215 4.178 3.960 0.005 0.000 0.216 73 G HA3 0.215 4.178 3.960 0.005 0.000 0.216 73 G C 0.407 175.126 174.900 -0.302 0.000 1.137 73 G CA 0.593 45.575 45.100 -0.197 0.000 0.798 73 G HN 0.376 nan 8.290 nan 0.000 0.536 74 A N -0.630 122.028 122.820 -0.271 0.000 2.378 74 A HA 0.695 5.018 4.320 0.005 0.000 0.293 74 A C -1.062 176.291 177.584 -0.385 0.000 1.250 74 A CA -0.925 50.904 52.037 -0.347 0.000 0.915 74 A CB 0.473 19.396 19.000 -0.128 0.000 1.402 74 A HN 0.263 nan 8.150 nan 0.000 0.502 75 W N 0.564 121.863 121.300 -0.002 0.000 2.376 75 W HA 0.489 5.152 4.660 0.005 0.000 0.322 75 W C 0.273 176.796 176.519 0.006 0.000 1.160 75 W CA -0.471 56.877 57.345 0.006 0.000 1.218 75 W CB 0.728 30.198 29.460 0.016 0.000 1.205 75 W HN 0.478 nan 8.180 nan 0.000 0.559 76 K N 2.773 123.316 120.400 0.240 0.000 2.489 76 K HA 0.121 4.444 4.320 0.005 0.000 0.278 76 K C -0.364 176.327 176.600 0.151 0.000 1.000 76 K CA -0.029 56.347 56.287 0.149 0.000 1.012 76 K CB 0.315 32.887 32.500 0.120 0.000 0.903 76 K HN 0.335 nan 8.250 nan 0.000 0.485 77 L N 2.522 123.822 121.223 0.129 0.000 2.309 77 L HA 0.223 4.566 4.340 0.005 0.000 0.282 77 L C 0.118 176.998 176.870 0.017 0.000 1.036 77 L CA -0.822 54.076 54.840 0.096 0.000 0.806 77 L CB 1.302 43.457 42.059 0.160 0.000 1.220 77 L HN 0.548 nan 8.230 nan 0.000 0.429 78 E N 1.183 121.323 120.200 -0.101 0.000 2.152 78 E HA 0.084 4.437 4.350 0.005 0.000 0.285 78 E C 0.502 176.827 176.600 -0.459 0.000 1.043 78 E CA -0.022 56.260 56.400 -0.196 0.000 0.839 78 E CB 1.572 31.189 29.700 -0.138 0.000 1.069 78 E HN 0.554 nan 8.360 nan 0.000 0.399 79 T N 2.614 117.042 114.554 -0.211 0.000 3.009 79 T HA 0.007 4.360 4.350 0.005 0.000 0.258 79 T C 0.326 175.000 174.700 -0.043 0.000 1.063 79 T CA 0.401 62.422 62.100 -0.131 0.000 1.139 79 T CB -0.051 68.827 68.868 0.016 0.000 0.890 79 T HN 0.550 nan 8.240 nan 0.000 0.471 80 E N 1.426 121.625 120.200 -0.001 0.000 2.331 80 E HA 0.240 4.593 4.350 0.005 0.000 0.272 80 E C -0.136 176.648 176.600 0.307 0.000 1.036 80 E CA -0.646 55.822 56.400 0.112 0.000 0.864 80 E CB 0.714 30.442 29.700 0.047 0.000 1.035 80 E HN 0.245 nan 8.360 nan 0.000 0.408 81 R N 2.279 122.925 120.500 0.243 0.000 2.457 81 R HA 0.345 4.688 4.340 0.005 0.000 0.284 81 R C 0.472 176.815 176.300 0.072 0.000 1.024 81 R CA 0.802 57.000 56.100 0.163 0.000 1.025 81 R CB 0.813 31.155 30.300 0.070 0.000 1.063 81 R HN 0.802 nan 8.270 nan 0.000 0.493 82 G N 1.625 110.432 108.800 0.012 0.000 2.159 82 G HA2 -0.241 3.722 3.960 0.005 0.000 0.256 82 G HA3 -0.241 3.722 3.960 0.005 0.000 0.256 82 G C -0.143 174.771 174.900 0.024 0.000 0.977 82 G CA 0.213 45.316 45.100 0.005 0.000 0.652 82 G HN 0.467 nan 8.290 nan 0.000 0.531 83 V N 1.069 121.015 119.914 0.053 0.000 3.036 83 V HA 0.531 4.654 4.120 0.005 0.000 0.308 83 V C 1.198 177.317 176.094 0.041 0.000 1.070 83 V CA -0.650 61.680 62.300 0.051 0.000 1.056 83 V CB 1.750 33.614 31.823 0.069 0.000 1.084 83 V HN 0.257 nan 8.190 nan 0.000 0.471 84 I N 2.918 123.506 120.570 0.030 0.000 2.291 84 I HA 0.223 4.396 4.170 0.005 0.000 0.292 84 I C 0.488 176.623 176.117 0.029 0.000 1.064 84 I CA 0.012 61.325 61.300 0.022 0.000 1.269 84 I CB 0.867 38.875 38.000 0.012 0.000 1.418 84 I HN 0.562 nan 8.210 nan 0.000 0.485 85 M N 6.197 125.818 119.600 0.035 0.000 3.588 85 M HA -0.017 4.465 4.480 0.005 0.000 0.197 85 M C -0.169 176.142 176.300 0.019 0.000 1.623 85 M CA 0.231 55.553 55.300 0.038 0.000 1.718 85 M CB -0.818 31.813 32.600 0.051 0.000 1.187 85 M HN 0.449 nan 8.290 nan 0.000 0.541 86 D N -0.647 119.763 120.400 0.017 0.000 3.035 86 D HA 0.407 5.050 4.640 0.005 0.000 0.290 86 D C 0.432 176.741 176.300 0.015 0.000 1.360 86 D CA -0.296 53.711 54.000 0.011 0.000 0.862 86 D CB 0.303 41.108 40.800 0.008 0.000 1.078 86 D HN 0.425 nan 8.370 nan 0.000 0.487 87 G N -0.166 108.646 108.800 0.020 0.000 3.008 87 G HA2 0.089 4.052 3.960 0.005 0.000 0.148 87 G HA3 0.089 4.052 3.960 0.005 0.000 0.148 87 G C 0.196 175.116 174.900 0.033 0.000 1.184 87 G CA -0.178 44.937 45.100 0.025 0.000 1.087 87 G HN 0.065 nan 8.290 nan 0.000 0.602 88 D N 0.198 120.621 120.400 0.038 0.000 2.170 88 D HA -0.063 4.580 4.640 0.005 0.000 0.193 88 D C 0.604 176.942 176.300 0.063 0.000 1.004 88 D CA 1.160 55.189 54.000 0.048 0.000 0.860 88 D CB 0.061 40.887 40.800 0.044 0.000 0.931 88 D HN 0.078 nan 8.370 nan 0.000 0.448 89 K N -0.336 120.097 120.400 0.054 0.000 2.248 89 K HA 0.263 4.586 4.320 0.005 0.000 0.281 89 K C -1.834 174.795 176.600 0.048 0.000 1.054 89 K CA -1.599 54.726 56.287 0.063 0.000 0.903 89 K CB 1.648 34.175 32.500 0.044 0.000 1.077 89 K HN 0.030 nan 8.250 nan 0.000 0.474 90 P HA 0.023 nan 4.420 nan 0.000 0.234 90 P C -0.627 176.626 177.300 -0.078 0.000 1.175 90 P CA 0.285 63.357 63.100 -0.047 0.000 0.801 90 P CB 0.625 32.268 31.700 -0.095 0.000 0.891 91 E N -0.948 119.263 120.200 0.017 0.000 2.343 91 E HA 0.237 4.590 4.350 0.005 0.000 0.270 91 E C -1.144 175.506 176.600 0.084 0.000 0.895 91 E CA -0.835 55.588 56.400 0.038 0.000 0.767 91 E CB 1.239 30.984 29.700 0.076 0.000 1.248 91 E HN -0.048 nan 8.360 nan 0.000 0.440 92 H N 3.980 123.065 119.070 0.025 0.000 2.463 92 H HA 0.153 4.712 4.556 0.005 0.000 0.332 92 H C 0.779 176.133 175.328 0.043 0.000 1.127 92 H CA -0.424 55.645 56.048 0.035 0.000 1.238 92 H CB 1.865 31.632 29.762 0.009 0.000 1.478 92 H HN 0.603 nan 8.280 nan 0.000 0.499 93 L N 4.858 126.021 121.223 -0.100 0.000 2.129 93 L HA -0.185 4.158 4.340 0.005 0.000 0.212 93 L C 2.029 178.993 176.870 0.156 0.000 1.087 93 L CA 1.476 56.349 54.840 0.055 0.000 0.757 93 L CB -0.582 41.478 42.059 0.001 0.000 0.896 93 L HN 0.723 nan 8.230 nan 0.000 0.434 94 L N -0.845 120.634 121.223 0.427 0.000 2.265 94 L HA -0.160 4.183 4.340 0.005 0.000 0.215 94 L C 2.284 179.167 176.870 0.021 0.000 1.117 94 L CA 0.853 55.780 54.840 0.144 0.000 0.782 94 L CB -0.539 41.519 42.059 -0.002 0.000 0.914 94 L HN 0.375 nan 8.230 nan 0.000 0.441 95 E N -0.269 119.971 120.200 0.067 0.000 2.162 95 E HA 0.044 4.397 4.350 0.005 0.000 0.193 95 E C 2.310 178.921 176.600 0.018 0.000 0.953 95 E CA 0.956 57.366 56.400 0.016 0.000 0.849 95 E CB -0.379 29.338 29.700 0.028 0.000 0.810 95 E HN 0.299 nan 8.360 nan 0.000 0.470 96 A N 2.308 125.157 122.820 0.049 0.000 1.873 96 A HA -0.205 4.118 4.320 0.005 0.000 0.218 96 A C 2.382 179.958 177.584 -0.015 0.000 1.193 96 A CA 1.644 53.712 52.037 0.052 0.000 0.629 96 A CB -0.937 18.118 19.000 0.091 0.000 0.826 96 A HN 0.176 nan 8.150 nan 0.000 0.447 97 I N -0.088 120.408 120.570 -0.124 0.000 2.099 97 I HA -0.205 3.967 4.170 0.005 0.000 0.239 97 I C -0.421 175.624 176.117 -0.121 0.000 1.066 97 I CA 1.843 62.977 61.300 -0.276 0.000 1.324 97 I CB -1.453 36.256 38.000 -0.484 0.000 1.037 97 I HN 0.217 nan 8.210 nan 0.000 0.401 98 P HA -0.144 nan 4.420 nan 0.000 0.215 98 P C 1.973 179.215 177.300 -0.096 0.000 1.157 98 P CA 1.337 64.400 63.100 -0.061 0.000 0.874 98 P CB -0.026 31.640 31.700 -0.057 0.000 0.790 99 V N -0.870 118.995 119.914 -0.082 0.000 2.287 99 V HA -0.301 3.822 4.120 0.005 0.000 0.248 99 V C 2.403 178.377 176.094 -0.199 0.000 1.053 99 V CA 2.143 64.372 62.300 -0.119 0.000 1.027 99 V CB -1.266 30.567 31.823 0.016 0.000 0.646 99 V HN 0.104 nan 8.190 nan 0.000 0.447 100 M N 0.444 120.020 119.600 -0.040 0.000 2.149 100 M HA -0.095 4.388 4.480 0.005 0.000 0.261 100 M C 2.274 178.550 176.300 -0.040 0.000 1.064 100 M CA 2.092 57.414 55.300 0.037 0.000 1.102 100 M CB -0.941 31.738 32.600 0.131 0.000 1.369 100 M HN 0.476 nan 8.290 nan 0.000 0.408 101 G N -0.597 108.165 108.800 -0.063 0.000 2.448 101 G HA2 -0.187 3.776 3.960 0.005 0.000 0.219 101 G HA3 -0.187 3.776 3.960 0.005 0.000 0.219 101 G C 1.441 176.258 174.900 -0.139 0.000 1.127 101 G CA 0.782 45.852 45.100 -0.051 0.000 0.766 101 G HN 0.481 nan 8.290 nan 0.000 0.552 102 C N -0.564 118.530 119.300 -0.343 0.000 2.419 102 C HA 0.028 4.491 4.460 0.005 0.000 0.281 102 C C 1.774 176.524 174.990 -0.399 0.000 1.336 102 C CA 0.342 59.075 59.018 -0.474 0.000 1.770 102 C CB -1.042 26.228 27.740 -0.783 0.000 1.929 102 C HN 0.624 nan 8.230 nan 0.000 0.509 103 Y N -0.474 119.853 120.300 0.046 0.000 2.555 103 Y HA 0.300 4.853 4.550 0.005 0.000 0.259 103 Y C 1.116 177.044 175.900 0.047 0.000 1.179 103 Y CA -0.813 57.313 58.100 0.044 0.000 1.230 103 Y CB -0.218 38.268 38.460 0.043 0.000 1.146 103 Y HN 0.476 nan 8.280 nan 0.000 0.526 104 C N -3.206 116.170 119.300 0.126 0.000 3.340 104 C HA 0.491 4.954 4.460 0.005 0.000 0.333 104 C C 0.444 175.480 174.990 0.077 0.000 1.464 104 C CA -0.686 58.398 59.018 0.109 0.000 1.337 104 C CB 1.875 29.682 27.740 0.112 0.000 1.740 104 C HN 0.250 nan 8.230 nan 0.000 0.450 105 D N -0.091 120.357 120.400 0.079 0.000 2.463 105 D HA 0.320 4.963 4.640 0.005 0.000 0.237 105 D C 0.126 176.473 176.300 0.079 0.000 1.013 105 D CA 1.076 55.116 54.000 0.067 0.000 0.910 105 D CB 0.702 41.539 40.800 0.061 0.000 1.080 105 D HN 0.577 nan 8.370 nan 0.000 0.498 106 I N 1.223 121.855 120.570 0.102 0.000 2.647 106 I HA 0.358 4.530 4.170 0.005 0.000 0.295 106 I C -0.753 175.443 176.117 0.132 0.000 1.078 106 I CA -0.722 60.662 61.300 0.139 0.000 1.048 106 I CB 3.131 41.242 38.000 0.185 0.000 1.239 106 I HN -0.314 nan 8.210 nan 0.000 0.421 107 I N 3.199 123.822 120.570 0.089 0.000 2.509 107 I HA 0.563 4.736 4.170 0.005 0.000 0.293 107 I C 0.096 175.956 176.117 -0.428 0.000 1.020 107 I CA -0.501 60.764 61.300 -0.057 0.000 1.088 107 I CB 2.212 40.218 38.000 0.010 0.000 1.267 107 I HN 0.652 nan 8.210 nan 0.000 0.430 108 G N 5.245 113.629 108.800 -0.694 0.000 2.544 108 G HA2 0.659 4.622 3.960 0.005 0.000 0.313 108 G HA3 0.659 4.622 3.960 0.005 0.000 0.313 108 G C -1.137 173.271 174.900 -0.820 0.000 1.316 108 G CA -0.330 43.913 45.100 -1.429 0.000 0.944 108 G HN 0.332 nan 8.290 nan 0.000 0.489 109 V N 1.600 121.061 119.914 -0.755 0.000 2.735 109 V HA 0.666 4.789 4.120 0.005 0.000 0.310 109 V C -0.104 175.701 176.094 -0.482 0.000 1.061 109 V CA -1.150 60.770 62.300 -0.634 0.000 0.913 109 V CB 2.054 33.387 31.823 -0.817 0.000 1.005 109 V HN 0.849 nan 8.190 nan 0.000 0.428 110 R N 1.955 122.222 120.500 -0.389 0.000 2.451 110 R HA 0.681 5.024 4.340 0.005 0.000 0.307 110 R C -0.966 175.314 176.300 -0.033 0.000 0.965 110 R CA -0.076 55.899 56.100 -0.209 0.000 0.865 110 R CB 1.578 31.743 30.300 -0.225 0.000 1.174 110 R HN 0.782 nan 8.270 nan 0.000 0.455 111 S N 5.773 121.452 115.700 -0.035 0.000 2.461 111 S HA 0.347 4.819 4.470 0.005 0.000 0.216 111 S C -0.882 173.773 174.600 0.091 0.000 1.201 111 S CA -0.664 57.495 58.200 -0.069 0.000 1.171 111 S CB 0.055 63.033 63.200 -0.369 0.000 1.169 111 S HN 0.446 nan 8.310 nan 0.000 0.456 112 F N 2.767 122.640 119.950 -0.128 0.000 2.589 112 F HA 0.347 4.877 4.527 0.005 0.000 0.352 112 F C 1.410 177.109 175.800 -0.168 0.000 1.168 112 F CA -0.605 57.301 58.000 -0.157 0.000 1.353 112 F CB 0.078 38.997 39.000 -0.135 0.000 1.116 112 F HN 0.639 nan 8.300 nan 0.000 0.608 113 A N 4.241 127.003 122.820 -0.096 0.000 2.531 113 A HA 0.132 4.455 4.320 0.005 0.000 0.236 113 A C 1.283 178.799 177.584 -0.115 0.000 1.062 113 A CA -0.244 51.730 52.037 -0.106 0.000 0.760 113 A CB 0.125 19.003 19.000 -0.203 0.000 0.995 113 A HN 0.839 nan 8.150 nan 0.000 0.501 114 R N 1.303 121.862 120.500 0.099 0.000 2.280 114 R HA 0.165 4.508 4.340 0.005 0.000 0.195 114 R C -0.297 176.159 176.300 0.260 0.000 0.935 114 R CA 0.255 56.438 56.100 0.139 0.000 1.033 114 R CB -0.155 30.259 30.300 0.191 0.000 0.964 114 R HN 0.856 nan 8.270 nan 0.000 0.489 115 F N 0.617 120.703 119.950 0.226 0.000 3.100 115 F HA -0.327 4.203 4.527 0.004 0.000 0.284 115 F C 0.765 176.694 175.800 0.215 0.000 0.875 115 F CA 0.224 58.321 58.000 0.162 0.000 1.039 115 F CB -0.847 38.134 39.000 -0.032 0.000 1.111 115 F HN 0.275 nan 8.300 nan 0.000 0.575 116 E N -0.232 120.219 120.200 0.419 0.000 2.389 116 E HA 0.060 4.413 4.350 0.005 0.000 0.199 116 E C 0.708 177.453 176.600 0.242 0.000 0.978 116 E CA 0.178 56.728 56.400 0.251 0.000 0.912 116 E CB 0.346 30.125 29.700 0.132 0.000 0.907 116 E HN 0.288 nan 8.360 nan 0.000 0.494 117 N N 0.300 119.202 118.700 0.337 0.000 2.839 117 N HA 0.033 4.776 4.740 0.005 0.000 0.258 117 N C -0.092 175.533 175.510 0.191 0.000 1.150 117 N CA -0.078 53.104 53.050 0.219 0.000 0.957 117 N CB 1.133 39.709 38.487 0.148 0.000 1.560 117 N HN -0.093 nan 8.380 nan 0.000 0.588 118 R N 2.433 122.821 120.500 -0.188 0.000 2.113 118 R HA -0.149 4.194 4.340 0.005 0.000 0.244 118 R C 1.191 177.462 176.300 -0.049 0.000 1.142 118 R CA 1.902 57.634 56.100 -0.614 0.000 0.953 118 R CB 0.128 29.807 30.300 -1.035 0.000 0.860 118 R HN 0.662 nan 8.270 nan 0.000 0.438 119 E N -0.812 119.388 120.200 -0.001 0.000 2.038 119 E HA -0.263 4.090 4.350 0.005 0.000 0.195 119 E C 1.823 178.529 176.600 0.177 0.000 1.000 119 E CA 1.643 58.098 56.400 0.092 0.000 0.803 119 E CB -0.294 29.446 29.700 0.068 0.000 0.750 119 E HN 0.397 nan 8.360 nan 0.000 0.448 120 Y N 2.088 122.440 120.300 0.087 0.000 2.151 120 Y HA -0.283 4.270 4.550 0.005 0.000 0.284 120 Y C 1.871 177.843 175.900 0.120 0.000 1.166 120 Y CA 2.001 60.158 58.100 0.095 0.000 1.163 120 Y CB -0.086 38.432 38.460 0.097 0.000 0.974 120 Y HN 0.041 nan 8.280 nan 0.000 0.511 121 D N -1.171 119.398 120.400 0.281 0.000 2.085 121 D HA -0.191 4.452 4.640 0.005 0.000 0.199 121 D C 2.010 178.365 176.300 0.092 0.000 0.981 121 D CA 1.656 55.784 54.000 0.214 0.000 0.834 121 D CB -0.786 40.303 40.800 0.482 0.000 0.992 121 D HN 0.374 nan 8.370 nan 0.000 0.457 122 Y N 1.170 121.531 120.300 0.101 0.000 2.421 122 Y HA -0.029 4.524 4.550 0.005 0.000 0.292 122 Y C 1.854 177.777 175.900 0.039 0.000 1.136 122 Y CA 0.668 58.828 58.100 0.101 0.000 1.255 122 Y CB -0.190 38.357 38.460 0.146 0.000 0.991 122 Y HN -0.020 nan 8.280 nan 0.000 0.552 123 N N 0.464 119.222 118.700 0.097 0.000 2.461 123 N HA -0.077 4.666 4.740 0.005 0.000 0.188 123 N C -0.182 175.287 175.510 -0.070 0.000 1.134 123 N CA 0.525 53.585 53.050 0.017 0.000 0.878 123 N CB -0.107 38.386 38.487 0.009 0.000 0.972 123 N HN 0.238 nan 8.380 nan 0.000 0.456 124 E N 0.024 120.155 120.200 -0.113 0.000 2.228 124 E HA -0.170 4.183 4.350 0.005 0.000 0.213 124 E C 1.022 177.492 176.600 -0.217 0.000 1.282 124 E CA 0.064 56.362 56.400 -0.170 0.000 0.707 124 E CB -1.673 27.954 29.700 -0.121 0.000 1.150 124 E HN 0.098 nan 8.360 nan 0.000 0.362 125 V N -0.024 119.668 119.914 -0.371 0.000 2.252 125 V HA -0.305 3.818 4.120 0.005 0.000 0.249 125 V C 2.410 178.358 176.094 -0.243 0.000 1.056 125 V CA 2.465 64.540 62.300 -0.375 0.000 1.022 125 V CB -0.344 31.042 31.823 -0.728 0.000 0.641 125 V HN 0.424 nan 8.190 nan 0.000 0.445 126 I N -0.603 119.800 120.570 -0.278 0.000 2.113 126 I HA -0.226 3.947 4.170 0.005 0.000 0.238 126 I C 2.415 178.562 176.117 0.051 0.000 1.070 126 I CA 1.773 63.026 61.300 -0.078 0.000 1.332 126 I CB -0.437 37.477 38.000 -0.142 0.000 1.044 126 I HN 0.288 nan 8.210 nan 0.000 0.402 127 I N 1.392 121.923 120.570 -0.066 0.000 2.315 127 I HA -0.317 3.856 4.170 0.005 0.000 0.251 127 I C 2.125 178.256 176.117 0.022 0.000 1.125 127 I CA 1.790 63.058 61.300 -0.054 0.000 1.392 127 I CB -0.615 37.307 38.000 -0.131 0.000 1.065 127 I HN 0.230 nan 8.210 nan 0.000 0.424 128 N N 0.097 118.780 118.700 -0.028 0.000 2.216 128 N HA -0.138 4.605 4.740 0.005 0.000 0.183 128 N C 1.790 177.257 175.510 -0.071 0.000 1.017 128 N CA 1.056 54.078 53.050 -0.047 0.000 0.861 128 N CB -0.162 38.279 38.487 -0.077 0.000 0.986 128 N HN 0.578 nan 8.380 nan 0.000 0.428 129 Q N -0.600 119.169 119.800 -0.051 0.000 2.226 129 Q HA -0.063 4.280 4.340 0.005 0.000 0.204 129 Q C 1.515 177.417 176.000 -0.162 0.000 0.975 129 Q CA 0.944 56.661 55.803 -0.143 0.000 0.866 129 Q CB -0.091 28.640 28.738 -0.012 0.000 0.915 129 Q HN 0.310 nan 8.270 nan 0.000 0.440 130 F N 0.389 120.284 119.950 -0.092 0.000 2.113 130 F HA -0.168 4.362 4.527 0.005 0.000 0.297 130 F C 2.064 177.817 175.800 -0.077 0.000 1.103 130 F CA 1.000 58.970 58.000 -0.050 0.000 1.248 130 F CB -0.160 38.813 39.000 -0.045 0.000 0.999 130 F HN 0.011 nan 8.300 nan 0.000 0.475 131 I N -0.528 120.098 120.570 0.093 0.000 2.163 131 I HA -0.335 3.838 4.170 0.005 0.000 0.243 131 I C 2.350 178.428 176.117 -0.064 0.000 1.085 131 I CA 1.339 62.649 61.300 0.016 0.000 1.347 131 I CB -0.457 37.540 38.000 -0.006 0.000 1.044 131 I HN 0.141 nan 8.210 nan 0.000 0.408 132 Q N -0.202 119.476 119.800 -0.203 0.000 2.079 132 Q HA -0.145 4.198 4.340 0.005 0.000 0.200 132 Q C 1.865 177.695 176.000 -0.284 0.000 0.974 132 Q CA 1.490 57.089 55.803 -0.340 0.000 0.840 132 Q CB -0.019 28.328 28.738 -0.652 0.000 0.898 132 Q HN 0.562 nan 8.270 nan 0.000 0.430 133 H N -2.063 116.988 119.070 -0.032 0.000 2.827 133 H HA 0.286 4.845 4.556 0.005 0.000 0.269 133 H C 1.793 177.083 175.328 -0.064 0.000 1.031 133 H CA 0.818 56.833 56.048 -0.055 0.000 1.202 133 H CB 0.186 29.899 29.762 -0.081 0.000 1.511 133 H HN 0.263 nan 8.280 nan 0.000 0.517 134 S N 0.302 116.020 115.700 0.030 0.000 2.406 134 S HA 0.016 4.489 4.470 0.005 0.000 0.228 134 S C 1.966 176.582 174.600 0.028 0.000 1.020 134 S CA 0.940 59.157 58.200 0.028 0.000 0.965 134 S CB -0.351 62.910 63.200 0.102 0.000 0.798 134 S HN 0.538 nan 8.310 nan 0.000 0.488 135 G N 1.253 110.073 108.800 0.034 0.000 2.143 135 G HA2 -0.193 3.770 3.960 0.005 0.000 0.248 135 G HA3 -0.193 3.770 3.960 0.005 0.000 0.248 135 G C 0.046 174.964 174.900 0.029 0.000 0.991 135 G CA 0.231 45.346 45.100 0.025 0.000 0.689 135 G HN 0.610 nan 8.290 nan 0.000 0.522 136 R N -0.912 119.616 120.500 0.045 0.000 2.836 136 R HA 0.548 4.891 4.340 0.005 0.000 0.269 136 R C -3.028 173.314 176.300 0.070 0.000 1.010 136 R CA -2.098 54.035 56.100 0.056 0.000 0.930 136 R CB 0.450 30.789 30.300 0.064 0.000 1.218 136 R HN 0.008 nan 8.270 nan 0.000 0.473 137 P HA 0.189 nan 4.420 nan 0.000 0.271 137 P C -0.701 176.675 177.300 0.128 0.000 1.216 137 P CA -0.247 62.914 63.100 0.100 0.000 0.771 137 P CB 0.677 32.439 31.700 0.104 0.000 0.864 138 V N 4.781 124.770 119.914 0.125 0.000 2.495 138 V HA 0.556 4.679 4.120 0.005 0.000 0.298 138 V C -0.287 175.910 176.094 0.171 0.000 1.031 138 V CA -0.464 61.887 62.300 0.084 0.000 0.871 138 V CB 0.940 32.788 31.823 0.041 0.000 0.988 138 V HN 0.425 nan 8.190 nan 0.000 0.432 139 F N 2.204 122.195 119.950 0.067 0.000 2.532 139 F HA 0.803 5.333 4.527 0.005 0.000 0.321 139 F C 0.074 175.912 175.800 0.062 0.000 1.089 139 F CA -0.989 57.098 58.000 0.145 0.000 0.926 139 F CB 1.760 40.893 39.000 0.222 0.000 1.168 139 F HN 0.382 nan 8.300 nan 0.000 0.459 140 S N 3.796 119.637 115.700 0.235 0.000 2.545 140 S HA 0.395 4.868 4.470 0.005 0.000 0.275 140 S C 0.152 174.851 174.600 0.165 0.000 1.299 140 S CA -0.654 57.573 58.200 0.044 0.000 1.048 140 S CB 0.360 63.558 63.200 -0.004 0.000 0.938 140 S HN 0.826 nan 8.310 nan 0.000 0.496 141 M N 3.369 122.940 119.600 -0.050 0.000 2.576 141 M HA 0.357 4.840 4.480 0.005 0.000 0.322 141 M C -0.265 175.910 176.300 -0.208 0.000 1.184 141 M CA 0.095 55.396 55.300 0.001 0.000 0.967 141 M CB -0.254 32.242 32.600 -0.173 0.000 1.372 141 M HN 0.888 nan 8.290 nan 0.000 0.509 142 E N 0.536 120.572 120.200 -0.272 0.000 7.511 142 E HA 0.014 4.367 4.350 0.005 0.000 0.215 142 E C -1.501 174.974 176.600 -0.209 0.000 0.871 142 E CA -0.068 56.067 56.400 -0.442 0.000 1.658 142 E CB -0.230 29.030 29.700 -0.734 0.000 0.896 142 E HN 0.445 nan 8.360 nan 0.000 0.262 143 A N 3.229 125.935 122.820 -0.190 0.000 2.951 143 A HA 0.895 5.218 4.320 0.005 0.000 0.239 143 A C 1.260 178.731 177.584 -0.188 0.000 1.623 143 A CA 0.418 52.355 52.037 -0.168 0.000 0.868 143 A CB -0.069 18.834 19.000 -0.160 0.000 1.712 143 A HN 1.046 nan 8.150 nan 0.000 0.558 144 A N -1.687 121.023 122.820 -0.185 0.000 1.970 144 A HA 0.120 4.443 4.320 0.005 0.000 0.216 144 A C 1.834 179.242 177.584 -0.295 0.000 1.170 144 A CA 2.425 54.346 52.037 -0.194 0.000 0.645 144 A CB -0.795 18.127 19.000 -0.131 0.000 0.816 144 A HN 1.354 nan 8.150 nan 0.000 0.447 145 T N -4.554 109.793 114.554 -0.346 0.000 3.004 145 T HA 0.431 4.784 4.350 0.005 0.000 0.266 145 T C 0.611 175.047 174.700 -0.439 0.000 0.986 145 T CA -0.421 61.385 62.100 -0.491 0.000 0.902 145 T CB 0.234 68.740 68.868 -0.602 0.000 1.118 145 T HN 0.349 nan 8.240 nan 0.000 0.522 146 R N -0.335 120.011 120.500 -0.257 0.000 2.831 146 R HA 0.562 4.905 4.340 0.005 0.000 0.266 146 R C -1.577 174.690 176.300 -0.054 0.000 1.051 146 R CA -0.865 55.142 56.100 -0.155 0.000 0.943 146 R CB 1.105 31.377 30.300 -0.046 0.000 1.228 146 R HN 0.144 nan 8.270 nan 0.000 0.467 147 H N 1.643 120.644 119.070 -0.115 0.000 2.927 147 H HA 0.151 4.710 4.556 0.006 0.000 0.213 147 H C -2.213 173.067 175.328 -0.079 0.000 1.363 147 H CA -2.066 53.933 56.048 -0.082 0.000 1.369 147 H CB 0.534 30.242 29.762 -0.090 0.000 2.040 147 H HN 0.326 nan 8.280 nan 0.000 0.544 148 P HA -0.217 nan 4.420 nan 0.000 0.216 148 P C 1.779 179.081 177.300 0.004 0.000 1.157 148 P CA 1.004 64.069 63.100 -0.058 0.000 0.880 148 P CB 0.720 32.173 31.700 -0.411 0.000 0.791 149 L N -0.936 120.467 121.223 0.300 0.000 2.043 149 L HA -0.242 4.101 4.340 0.005 0.000 0.212 149 L C 3.099 179.891 176.870 -0.130 0.000 1.075 149 L CA 1.849 56.841 54.840 0.253 0.000 0.752 149 L CB -0.929 41.319 42.059 0.314 0.000 0.891 149 L HN 0.078 nan 8.230 nan 0.000 0.432 150 Q N -0.251 119.279 119.800 -0.451 0.000 2.020 150 Q HA -0.135 4.208 4.340 0.005 0.000 0.198 150 Q C 2.270 178.025 176.000 -0.409 0.000 0.974 150 Q CA 2.265 57.737 55.803 -0.553 0.000 0.829 150 Q CB -0.229 27.910 28.738 -0.998 0.000 0.894 150 Q HN 0.311 nan 8.270 nan 0.000 0.433 151 S N 0.452 115.845 115.700 -0.512 0.000 2.359 151 S HA -0.135 4.338 4.470 0.005 0.000 0.224 151 S C 1.499 175.599 174.600 -0.834 0.000 1.035 151 S CA 1.186 58.985 58.200 -0.668 0.000 1.018 151 S CB -0.697 61.879 63.200 -1.040 0.000 0.876 151 S HN 0.514 nan 8.310 nan 0.000 0.448 152 F N 2.854 121.980 119.950 -1.375 0.000 2.120 152 F HA -0.183 4.346 4.527 0.004 0.000 0.300 152 F C 2.374 177.890 175.800 -0.474 0.000 1.095 152 F CA 0.915 58.265 58.000 -1.085 0.000 1.249 152 F CB -1.254 37.366 39.000 -0.634 0.000 0.995 152 F HN 0.183 nan 8.300 nan 0.000 0.480 153 A N 0.061 122.662 122.820 -0.366 0.000 1.898 153 A HA -0.168 4.155 4.320 0.005 0.000 0.216 153 A C 2.039 179.494 177.584 -0.215 0.000 1.181 153 A CA 1.680 53.505 52.037 -0.354 0.000 0.620 153 A CB -0.920 17.909 19.000 -0.286 0.000 0.819 153 A HN 0.423 nan 8.150 nan 0.000 0.442 154 D N -0.258 120.039 120.400 -0.171 0.000 2.149 154 D HA -0.149 4.494 4.640 0.005 0.000 0.198 154 D C 1.852 178.117 176.300 -0.058 0.000 0.990 154 D CA 1.371 55.329 54.000 -0.069 0.000 0.839 154 D CB -0.377 40.418 40.800 -0.008 0.000 0.948 154 D HN 0.363 nan 8.370 nan 0.000 0.460 155 L N 1.236 122.419 121.223 -0.066 0.000 1.994 155 L HA -0.133 4.210 4.340 0.005 0.000 0.208 155 L C 2.279 179.193 176.870 0.073 0.000 1.071 155 L CA 1.363 56.229 54.840 0.044 0.000 0.745 155 L CB -0.656 41.508 42.059 0.176 0.000 0.892 155 L HN -0.035 nan 8.230 nan 0.000 0.431 156 I N -0.499 120.070 120.570 -0.002 0.000 2.194 156 I HA -0.377 3.796 4.170 0.005 0.000 0.246 156 I C 2.482 178.621 176.117 0.036 0.000 1.093 156 I CA 2.027 63.281 61.300 -0.077 0.000 1.355 156 I CB -0.841 36.938 38.000 -0.368 0.000 1.046 156 I HN 0.562 nan 8.210 nan 0.000 0.413 157 T N -0.702 113.855 114.554 0.005 0.000 2.904 157 T HA -0.048 4.305 4.350 0.005 0.000 0.267 157 T C 1.813 176.596 174.700 0.140 0.000 1.059 157 T CA 0.831 62.989 62.100 0.096 0.000 1.137 157 T CB -0.443 68.416 68.868 -0.014 0.000 0.879 157 T HN 0.286 nan 8.240 nan 0.000 0.467 158 I N 0.785 121.339 120.570 -0.027 0.000 2.252 158 I HA -0.067 4.106 4.170 0.005 0.000 0.245 158 I C 3.024 179.124 176.117 -0.028 0.000 1.102 158 I CA 1.178 62.294 61.300 -0.306 0.000 1.385 158 I CB -0.317 37.343 38.000 -0.567 0.000 1.064 158 I HN 0.228 nan 8.210 nan 0.000 0.414 159 E N 0.736 121.022 120.200 0.143 0.000 2.051 159 E HA -0.277 4.076 4.350 0.005 0.000 0.192 159 E C 1.987 178.730 176.600 0.238 0.000 0.991 159 E CA 1.215 57.754 56.400 0.230 0.000 0.799 159 E CB -0.238 29.676 29.700 0.357 0.000 0.748 159 E HN 0.503 nan 8.360 nan 0.000 0.449 160 E N -0.718 119.704 120.200 0.370 0.000 2.160 160 E HA -0.191 4.162 4.350 0.005 0.000 0.195 160 E C 1.163 177.832 176.600 0.115 0.000 0.991 160 E CA 1.001 57.590 56.400 0.314 0.000 0.810 160 E CB 0.074 30.041 29.700 0.445 0.000 0.742 160 E HN 0.260 nan 8.360 nan 0.000 0.466 161 Y N 0.344 120.715 120.300 0.119 0.000 2.462 161 Y HA 0.125 4.676 4.550 0.003 0.000 0.253 161 Y C 0.285 176.389 175.900 0.341 0.000 1.095 161 Y CA -0.160 58.006 58.100 0.110 0.000 1.283 161 Y CB 0.357 38.677 38.460 -0.232 0.000 1.138 161 Y HN -0.123 nan 8.280 nan 0.000 0.522 162 K N 0.550 121.274 120.400 0.540 0.000 2.527 162 K HA -0.033 4.290 4.320 0.005 0.000 0.278 162 K C 0.252 177.025 176.600 0.289 0.000 0.981 162 K CA 0.193 56.782 56.287 0.504 0.000 1.009 162 K CB 0.720 33.375 32.500 0.258 0.000 0.895 162 K HN -0.151 nan 8.250 nan 0.000 0.493 163 K N 0.441 120.985 120.400 0.241 0.000 2.361 163 K HA 0.045 4.368 4.320 0.005 0.000 0.194 163 K C -0.011 176.644 176.600 0.092 0.000 1.032 163 K CA 0.647 57.013 56.287 0.132 0.000 1.048 163 K CB 0.647 33.197 32.500 0.084 0.000 0.842 163 K HN 0.958 nan 8.250 nan 0.000 0.526 164 T N -5.267 109.348 114.554 0.102 0.000 2.865 164 T HA 0.639 4.992 4.350 0.005 0.000 0.294 164 T C 0.973 175.720 174.700 0.078 0.000 1.119 164 T CA -0.439 61.706 62.100 0.076 0.000 1.007 164 T CB 1.647 70.556 68.868 0.068 0.000 1.225 164 T HN -0.157 nan 8.240 nan 0.000 0.515 165 A N 0.858 123.723 122.820 0.075 0.000 1.902 165 A HA 0.132 4.455 4.320 0.005 0.000 0.217 165 A C 1.318 178.982 177.584 0.134 0.000 1.181 165 A CA 0.831 52.925 52.037 0.095 0.000 0.623 165 A CB -0.475 18.574 19.000 0.081 0.000 0.818 165 A HN 0.776 nan 8.150 nan 0.000 0.443 166 R N 0.166 120.737 120.500 0.119 0.000 2.564 166 R HA 0.299 4.642 4.340 0.005 0.000 0.282 166 R C -2.872 173.482 176.300 0.091 0.000 1.573 166 R CA -1.674 54.527 56.100 0.169 0.000 1.588 166 R CB 1.133 31.539 30.300 0.176 0.000 1.154 166 R HN 0.340 nan 8.270 nan 0.000 0.606 167 P HA -0.005 nan 4.420 nan 0.000 0.272 167 P C -0.877 176.473 177.300 0.084 0.000 1.240 167 P CA -0.392 62.729 63.100 0.036 0.000 0.791 167 P CB 1.031 32.785 31.700 0.089 0.000 0.978 168 K N 1.173 121.661 120.400 0.146 0.000 2.267 168 K HA 0.334 4.657 4.320 0.005 0.000 0.282 168 K C -1.118 175.623 176.600 0.235 0.000 1.078 168 K CA -0.570 55.819 56.287 0.170 0.000 0.903 168 K CB 0.288 32.864 32.500 0.125 0.000 1.111 168 K HN 0.174 nan 8.250 nan 0.000 0.475 169 V N 5.257 125.346 119.914 0.291 0.000 2.370 169 V HA 0.270 4.393 4.120 0.005 0.000 0.283 169 V C -0.480 175.879 176.094 0.442 0.000 1.023 169 V CA -0.897 61.634 62.300 0.386 0.000 0.857 169 V CB 1.574 33.618 31.823 0.369 0.000 0.985 169 V HN 0.484 nan 8.190 nan 0.000 0.443 170 V N 6.312 126.414 119.914 0.313 0.000 2.350 170 V HA 0.418 4.541 4.120 0.005 0.000 0.285 170 V C 0.010 176.276 176.094 0.287 0.000 1.014 170 V CA -0.402 62.019 62.300 0.202 0.000 0.831 170 V CB 1.557 33.350 31.823 -0.051 0.000 1.000 170 V HN 0.935 nan 8.190 nan 0.000 0.433 171 M N 4.766 124.630 119.600 0.440 0.000 2.120 171 M HA 0.455 4.938 4.480 0.005 0.000 0.354 171 M C -0.174 176.391 176.300 0.442 0.000 1.287 171 M CA 0.389 55.980 55.300 0.485 0.000 1.103 171 M CB 1.034 34.054 32.600 0.700 0.000 1.623 171 M HN 0.715 nan 8.290 nan 0.000 0.471 172 T N 4.804 119.620 114.554 0.437 0.000 2.856 172 T HA 0.391 4.744 4.350 0.005 0.000 0.283 172 T C -1.293 173.734 174.700 0.544 0.000 1.008 172 T CA -0.499 61.951 62.100 0.583 0.000 0.997 172 T CB 0.697 69.991 68.868 0.710 0.000 0.992 172 T HN 0.790 nan 8.240 nan 0.000 0.454 173 W N 4.224 125.684 121.300 0.266 0.000 2.129 173 W HA 0.612 5.274 4.660 0.004 0.000 0.349 173 W C -0.596 175.890 176.519 -0.055 0.000 1.279 173 W CA 0.064 57.242 57.345 -0.279 0.000 1.306 173 W CB 0.454 29.305 29.460 -1.015 0.000 1.140 173 W HN 0.839 nan 8.180 nan 0.000 0.613 174 A N 5.069 127.223 122.820 -1.110 0.000 2.594 174 A HA 0.548 4.871 4.320 0.005 0.000 0.295 174 A C -2.778 173.786 177.584 -1.700 0.000 1.071 174 A CA -1.554 49.975 52.037 -0.846 0.000 0.685 174 A CB 1.381 20.217 19.000 -0.272 0.000 1.285 174 A HN 0.443 nan 8.150 nan 0.000 0.405 175 P HA 0.221 nan 4.420 nan 0.000 0.271 175 P C -1.057 176.041 177.300 -0.338 0.000 1.216 175 P CA 0.597 63.315 63.100 -0.637 0.000 0.776 175 P CB 0.646 32.265 31.700 -0.135 0.000 0.881 176 H N 3.843 122.745 119.070 -0.280 0.000 2.996 176 H HA 0.264 4.822 4.556 0.004 0.000 0.368 176 H C -2.063 173.246 175.328 -0.032 0.000 1.185 176 H CA -1.786 54.176 56.048 -0.144 0.000 1.160 176 H CB 2.573 32.242 29.762 -0.155 0.000 1.820 176 H HN 0.177 nan 8.280 nan 0.000 0.547 177 P HA 0.078 nan 4.420 nan 0.000 0.231 177 P C -0.168 177.281 177.300 0.248 0.000 1.168 177 P CA 0.488 63.651 63.100 0.105 0.000 0.779 177 P CB 1.238 32.920 31.700 -0.030 0.000 0.844 178 R N 0.512 121.321 120.500 0.514 0.000 2.807 178 R HA 0.447 4.790 4.340 0.005 0.000 0.276 178 R C -2.613 173.778 176.300 0.153 0.000 0.979 178 R CA -2.473 53.795 56.100 0.280 0.000 0.928 178 R CB 1.559 32.016 30.300 0.262 0.000 1.191 178 R HN -0.075 nan 8.270 nan 0.000 0.471 179 P HA 0.069 nan 4.420 nan 0.000 0.269 179 P C -0.808 176.645 177.300 0.254 0.000 1.252 179 P CA 0.315 63.550 63.100 0.225 0.000 0.780 179 P CB 0.490 32.345 31.700 0.258 0.000 0.829 180 L N 6.157 127.479 121.223 0.165 0.000 2.344 180 L HA 0.514 4.857 4.340 0.005 0.000 0.272 180 L C -2.104 174.887 176.870 0.201 0.000 1.035 180 L CA -2.919 51.952 54.840 0.052 0.000 0.807 180 L CB 1.263 43.240 42.059 -0.136 0.000 1.237 180 L HN 0.102 nan 8.230 nan 0.000 0.442 181 P HA 0.009 nan 4.420 nan 0.000 0.271 181 P C -0.526 176.827 177.300 0.088 0.000 1.233 181 P CA -0.317 62.713 63.100 -0.116 0.000 0.789 181 P CB 0.370 31.808 31.700 -0.437 0.000 0.951 182 Q N 0.412 120.281 119.800 0.116 0.000 2.220 182 Q HA 0.204 4.547 4.340 0.005 0.000 0.205 182 Q C 1.270 177.124 176.000 -0.242 0.000 0.865 182 Q CA 0.050 55.840 55.803 -0.022 0.000 0.960 182 Q CB -0.344 28.387 28.738 -0.012 0.000 1.097 182 Q HN 0.386 nan 8.270 nan 0.000 0.493 183 A N 1.388 124.061 122.820 -0.246 0.000 1.883 183 A HA -0.144 4.179 4.320 0.005 0.000 0.217 183 A C 2.241 179.690 177.584 -0.226 0.000 1.186 183 A CA 1.848 53.701 52.037 -0.306 0.000 0.624 183 A CB -0.728 18.085 19.000 -0.312 0.000 0.822 183 A HN 0.211 nan 8.150 nan 0.000 0.444 184 V N 0.338 120.169 119.914 -0.138 0.000 2.261 184 V HA -0.154 3.969 4.120 0.005 0.000 0.246 184 V C -0.042 176.036 176.094 -0.028 0.000 1.047 184 V CA 2.463 64.743 62.300 -0.033 0.000 1.015 184 V CB -1.595 30.221 31.823 -0.012 0.000 0.642 184 V HN 0.372 nan 8.190 nan 0.000 0.446 185 P HA -0.097 nan 4.420 nan 0.000 0.214 185 P C 1.329 178.506 177.300 -0.205 0.000 1.163 185 P CA 1.393 64.373 63.100 -0.200 0.000 0.883 185 P CB -0.137 31.129 31.700 -0.723 0.000 0.788 186 N N -0.882 117.561 118.700 -0.428 0.000 2.036 186 N HA -0.159 4.584 4.740 0.005 0.000 0.195 186 N C 1.951 177.263 175.510 -0.330 0.000 1.037 186 N CA 1.583 54.232 53.050 -0.670 0.000 0.855 186 N CB -1.330 36.221 38.487 -1.559 0.000 1.033 186 N HN 0.053 nan 8.380 nan 0.000 0.423 187 S N -0.097 115.467 115.700 -0.228 0.000 2.359 187 S HA -0.109 4.364 4.470 0.005 0.000 0.224 187 S C 1.812 176.487 174.600 0.125 0.000 1.035 187 S CA 0.770 58.983 58.200 0.021 0.000 1.018 187 S CB -0.452 62.747 63.200 -0.001 0.000 0.876 187 S HN 0.324 nan 8.310 nan 0.000 0.448 188 F N 2.322 122.207 119.950 -0.109 0.000 2.095 188 F HA -0.035 4.493 4.527 0.003 0.000 0.298 188 F C 2.337 178.020 175.800 -0.194 0.000 1.104 188 F CA 1.306 59.173 58.000 -0.222 0.000 1.232 188 F CB -1.048 37.766 39.000 -0.311 0.000 0.987 188 F HN 0.252 nan 8.300 nan 0.000 0.475 189 A N -0.043 122.797 122.820 0.034 0.000 1.883 189 A HA -0.304 4.019 4.320 0.005 0.000 0.217 189 A C 2.215 179.743 177.584 -0.093 0.000 1.186 189 A CA 1.994 54.053 52.037 0.037 0.000 0.624 189 A CB -1.249 17.950 19.000 0.331 0.000 0.822 189 A HN 0.592 nan 8.150 nan 0.000 0.444 190 E N -1.457 118.781 120.200 0.064 0.000 2.070 190 E HA -0.274 4.079 4.350 0.005 0.000 0.197 190 E C 1.769 178.273 176.600 -0.159 0.000 1.004 190 E CA 1.826 58.248 56.400 0.037 0.000 0.805 190 E CB -0.286 29.527 29.700 0.189 0.000 0.744 190 E HN 0.766 nan 8.360 nan 0.000 0.451 191 W N -0.173 120.928 121.300 -0.331 0.000 2.409 191 W HA -0.066 4.596 4.660 0.003 0.000 0.299 191 W C 2.367 178.543 176.519 -0.572 0.000 1.203 191 W CA 0.537 57.640 57.345 -0.403 0.000 1.298 191 W CB -0.320 28.915 29.460 -0.375 0.000 1.127 191 W HN 0.179 nan 8.180 nan 0.000 0.528 192 M N 0.226 119.424 119.600 -0.670 0.000 2.159 192 M HA -0.179 4.304 4.480 0.005 0.000 0.263 192 M C 1.460 177.407 176.300 -0.590 0.000 1.063 192 M CA 1.320 56.073 55.300 -0.911 0.000 1.110 192 M CB -1.793 29.690 32.600 -1.862 0.000 1.374 192 M HN 0.045 nan 8.290 nan 0.000 0.411 193 N N 0.603 119.051 118.700 -0.420 0.000 2.364 193 N HA -0.028 4.715 4.740 0.005 0.000 0.183 193 N C 1.552 176.929 175.510 -0.222 0.000 1.022 193 N CA 1.325 54.264 53.050 -0.185 0.000 0.883 193 N CB -0.150 38.292 38.487 -0.075 0.000 0.965 193 N HN 0.385 nan 8.380 nan 0.000 0.438 194 A N 0.239 122.874 122.820 -0.309 0.000 2.119 194 A HA -0.001 4.322 4.320 0.005 0.000 0.216 194 A C 1.483 178.877 177.584 -0.317 0.000 1.152 194 A CA 0.894 52.740 52.037 -0.319 0.000 0.708 194 A CB -0.410 18.334 19.000 -0.427 0.000 0.805 194 A HN 0.415 nan 8.150 nan 0.000 0.460 195 T N -2.027 112.287 114.554 -0.399 0.000 2.867 195 T HA 0.379 4.732 4.350 0.005 0.000 0.286 195 T C 0.116 174.615 174.700 -0.336 0.000 1.022 195 T CA 0.108 61.904 62.100 -0.506 0.000 0.933 195 T CB 0.920 69.129 68.868 -1.099 0.000 1.280 195 T HN 0.262 nan 8.240 nan 0.000 0.566 196 D N -1.339 118.890 120.400 -0.285 0.000 2.593 196 D HA 0.120 4.763 4.640 0.005 0.000 0.241 196 D C -0.224 176.134 176.300 0.097 0.000 1.257 196 D CA -0.514 53.446 54.000 -0.065 0.000 0.828 196 D CB -0.644 40.142 40.800 -0.023 0.000 1.049 196 D HN 0.688 nan 8.370 nan 0.000 0.490 197 Y N 0.922 121.221 120.300 -0.001 0.000 2.281 197 Y HA 0.130 4.686 4.550 0.010 0.000 0.337 197 Y C 1.182 177.134 175.900 0.086 0.000 1.304 197 Y CA -0.926 57.195 58.100 0.035 0.000 1.465 197 Y CB 0.965 39.427 38.460 0.003 0.000 1.350 197 Y HN -0.093 nan 8.280 nan 0.000 0.575 198 E N 2.031 122.407 120.200 0.293 0.000 1.963 198 E HA 0.098 4.451 4.350 0.005 0.000 0.274 198 E C -1.676 175.109 176.600 0.309 0.000 1.061 198 E CA -0.419 56.119 56.400 0.230 0.000 0.847 198 E CB 0.091 29.889 29.700 0.163 0.000 1.083 198 E HN 0.350 nan 8.360 nan 0.000 0.402 199 F N 5.052 125.071 119.950 0.116 0.000 2.410 199 F HA 0.380 4.908 4.527 0.003 0.000 0.349 199 F C -1.076 174.792 175.800 0.113 0.000 1.117 199 F CA -0.813 57.254 58.000 0.112 0.000 1.104 199 F CB 0.975 40.011 39.000 0.060 0.000 1.122 199 F HN 0.106 nan 8.300 nan 0.000 0.483 200 V N 7.548 127.244 119.914 -0.364 0.000 2.709 200 V HA 0.452 4.575 4.120 0.005 0.000 0.308 200 V C -0.293 175.513 176.094 -0.479 0.000 1.062 200 V CA -0.871 61.209 62.300 -0.368 0.000 0.901 200 V CB 2.025 33.808 31.823 -0.067 0.000 1.003 200 V HN 0.579 nan 8.190 nan 0.000 0.425 201 I N 3.035 123.394 120.570 -0.352 0.000 2.378 201 I HA 0.539 4.712 4.170 0.005 0.000 0.291 201 I C -0.149 176.018 176.117 0.084 0.000 0.992 201 I CA -0.200 61.053 61.300 -0.079 0.000 1.154 201 I CB 2.088 40.073 38.000 -0.025 0.000 1.315 201 I HN 0.633 nan 8.210 nan 0.000 0.448 202 T N 6.137 120.859 114.554 0.280 0.000 2.840 202 T HA 0.531 4.884 4.350 0.005 0.000 0.287 202 T C -0.974 174.046 174.700 0.533 0.000 0.991 202 T CA -0.422 61.863 62.100 0.307 0.000 0.964 202 T CB 0.325 69.434 68.868 0.402 0.000 0.954 202 T HN 0.811 nan 8.240 nan 0.000 0.438 203 H N 2.007 121.230 119.070 0.255 0.000 3.014 203 H HA 0.541 5.100 4.556 0.005 0.000 0.337 203 H C -3.431 171.629 175.328 -0.447 0.000 1.320 203 H CA -2.139 53.744 56.048 -0.275 0.000 1.128 203 H CB 0.607 30.259 29.762 -0.184 0.000 1.862 203 H HN 0.300 nan 8.280 nan 0.000 0.536 204 P HA 0.010 nan 4.420 nan 0.000 0.272 204 P C -0.049 177.342 177.300 0.151 0.000 1.240 204 P CA -0.147 62.739 63.100 -0.356 0.000 0.791 204 P CB 0.659 31.857 31.700 -0.837 0.000 0.978 205 E N 0.674 121.047 120.200 0.289 0.000 2.414 205 E HA 0.187 4.540 4.350 0.005 0.000 0.263 205 E C 1.242 177.934 176.600 0.154 0.000 1.000 205 E CA 1.183 57.791 56.400 0.347 0.000 0.914 205 E CB -0.043 29.741 29.700 0.139 0.000 0.948 205 E HN 0.808 nan 8.360 nan 0.000 0.444 206 G N 2.973 111.878 108.800 0.175 0.000 2.254 206 G HA2 -0.317 3.646 3.960 0.005 0.000 0.225 206 G HA3 -0.317 3.646 3.960 0.005 0.000 0.225 206 G C 0.451 175.276 174.900 -0.126 0.000 1.003 206 G CA -0.187 44.889 45.100 -0.040 0.000 0.622 206 G HN 0.559 nan 8.290 nan 0.000 0.507 207 Y N 3.152 123.438 120.300 -0.024 0.000 2.596 207 Y HA 0.307 4.860 4.550 0.006 0.000 0.316 207 Y C 0.837 176.630 175.900 -0.179 0.000 1.156 207 Y CA 0.113 58.119 58.100 -0.155 0.000 1.300 207 Y CB 0.217 38.297 38.460 -0.634 0.000 1.130 207 Y HN 0.265 nan 8.280 nan 0.000 0.518 208 E N 1.085 121.393 120.200 0.180 0.000 2.415 208 E HA 0.034 4.387 4.350 0.005 0.000 0.263 208 E C -0.177 176.555 176.600 0.220 0.000 0.995 208 E CA 0.101 56.636 56.400 0.226 0.000 0.915 208 E CB 1.256 31.161 29.700 0.342 0.000 0.951 208 E HN 0.404 nan 8.360 nan 0.000 0.449 209 L N 1.585 122.866 121.223 0.096 0.000 2.456 209 L HA 0.139 4.482 4.340 0.005 0.000 0.257 209 L C 1.040 177.910 176.870 0.001 0.000 1.162 209 L CA -0.749 54.066 54.840 -0.043 0.000 0.808 209 L CB 0.395 42.337 42.059 -0.195 0.000 1.136 209 L HN 0.488 nan 8.230 nan 0.000 0.466 210 D N 1.339 121.584 120.400 -0.258 0.000 2.488 210 D HA -0.019 4.624 4.640 0.005 0.000 0.238 210 D C -1.783 174.580 176.300 0.104 0.000 1.138 210 D CA -1.072 52.889 54.000 -0.065 0.000 0.873 210 D CB 1.649 42.391 40.800 -0.096 0.000 1.183 210 D HN 0.203 nan 8.370 nan 0.000 0.458 211 P HA -0.207 nan 4.420 nan 0.000 0.216 211 P C 1.203 178.508 177.300 0.008 0.000 1.153 211 P CA 2.155 65.298 63.100 0.072 0.000 0.858 211 P CB -0.022 31.715 31.700 0.063 0.000 0.789 212 K N -1.477 118.875 120.400 -0.080 0.000 2.281 212 K HA -0.146 4.177 4.320 0.005 0.000 0.203 212 K C 1.445 177.833 176.600 -0.354 0.000 1.046 212 K CA 1.586 57.725 56.287 -0.246 0.000 0.938 212 K CB -0.864 31.411 32.500 -0.375 0.000 0.737 212 K HN 0.171 nan 8.250 nan 0.000 0.458 213 F N 0.406 120.350 119.950 -0.009 0.000 2.453 213 F HA 0.049 4.578 4.527 0.004 0.000 0.284 213 F C 2.191 178.004 175.800 0.022 0.000 1.065 213 F CA -0.122 57.869 58.000 -0.016 0.000 1.411 213 F CB 0.076 39.050 39.000 -0.042 0.000 1.131 213 F HN -0.256 nan 8.300 nan 0.000 0.582 214 V N 0.266 120.308 119.914 0.213 0.000 2.392 214 V HA -0.155 3.968 4.120 0.005 0.000 0.249 214 V C 1.912 178.095 176.094 0.149 0.000 1.059 214 V CA 1.411 63.817 62.300 0.177 0.000 1.051 214 V CB -1.589 30.320 31.823 0.144 0.000 0.658 214 V HN 0.609 nan 8.190 nan 0.000 0.455 215 G N 1.206 110.060 108.800 0.090 0.000 2.596 215 G HA2 -0.398 3.565 3.960 0.005 0.000 0.295 215 G HA3 -0.398 3.565 3.960 0.005 0.000 0.295 215 G C 0.142 175.080 174.900 0.064 0.000 1.240 215 G CA 0.593 45.724 45.100 0.053 0.000 0.985 215 G HN 0.873 nan 8.290 nan 0.000 0.555 216 N N 0.930 119.667 118.700 0.063 0.000 2.380 216 N HA 0.612 5.355 4.740 0.005 0.000 0.255 216 N C 0.283 175.839 175.510 0.076 0.000 1.158 216 N CA 0.892 53.977 53.050 0.059 0.000 0.878 216 N CB 0.731 39.242 38.487 0.039 0.000 1.138 216 N HN 1.049 nan 8.380 nan 0.000 0.509 217 A N 0.586 123.466 122.820 0.100 0.000 2.351 217 A HA 0.352 4.675 4.320 0.005 0.000 0.257 217 A C 0.354 177.937 177.584 -0.003 0.000 1.087 217 A CA -0.729 51.350 52.037 0.071 0.000 0.798 217 A CB 0.450 19.498 19.000 0.081 0.000 1.033 217 A HN 0.463 nan 8.150 nan 0.000 0.488 218 R N 1.469 121.941 120.500 -0.047 0.000 2.347 218 R HA 0.397 4.740 4.340 0.005 0.000 0.304 218 R C -1.356 174.905 176.300 -0.065 0.000 1.072 218 R CA -0.099 55.984 56.100 -0.028 0.000 0.980 218 R CB 0.253 30.547 30.300 -0.009 0.000 0.986 218 R HN 0.438 nan 8.270 nan 0.000 0.448 219 V N 4.471 124.372 119.914 -0.022 0.000 2.347 219 V HA 0.189 4.312 4.120 0.005 0.000 0.280 219 V C -0.412 175.635 176.094 -0.078 0.000 1.021 219 V CA -0.575 61.677 62.300 -0.079 0.000 0.847 219 V CB 1.300 33.081 31.823 -0.070 0.000 0.990 219 V HN 0.717 nan 8.190 nan 0.000 0.444 220 E N 3.223 123.364 120.200 -0.099 0.000 2.145 220 E HA 0.396 4.749 4.350 0.005 0.000 0.270 220 E C -0.434 176.146 176.600 -0.033 0.000 0.906 220 E CA -0.402 56.003 56.400 0.009 0.000 0.761 220 E CB 1.054 30.794 29.700 0.066 0.000 1.116 220 E HN 0.532 nan 8.360 nan 0.000 0.408 221 Y N 1.573 121.906 120.300 0.054 0.000 2.546 221 Y HA 0.090 4.643 4.550 0.005 0.000 0.287 221 Y C 0.653 176.654 175.900 0.168 0.000 1.158 221 Y CA 0.423 58.591 58.100 0.114 0.000 1.307 221 Y CB 0.543 39.046 38.460 0.071 0.000 1.036 221 Y HN 0.439 nan 8.280 nan 0.000 0.532 222 D N 0.605 121.124 120.400 0.198 0.000 2.443 222 D HA 0.018 4.661 4.640 0.005 0.000 0.221 222 D C 0.926 177.203 176.300 -0.038 0.000 1.097 222 D CA -0.018 54.015 54.000 0.055 0.000 0.865 222 D CB 0.949 41.778 40.800 0.049 0.000 1.034 222 D HN 0.299 nan 8.370 nan 0.000 0.511 223 Q N 3.762 123.380 119.800 -0.304 0.000 2.045 223 Q HA -0.212 4.131 4.340 0.005 0.000 0.206 223 Q C 1.694 177.610 176.000 -0.139 0.000 0.991 223 Q CA 1.408 57.003 55.803 -0.346 0.000 0.851 223 Q CB 0.146 28.279 28.738 -1.008 0.000 0.911 223 Q HN 0.538 nan 8.270 nan 0.000 0.418 224 M N 0.430 119.887 119.600 -0.239 0.000 2.144 224 M HA -0.200 4.283 4.480 0.005 0.000 0.260 224 M C 1.971 178.283 176.300 0.021 0.000 1.067 224 M CA 1.613 56.831 55.300 -0.136 0.000 1.095 224 M CB -0.716 31.796 32.600 -0.146 0.000 1.365 224 M HN 0.205 nan 8.290 nan 0.000 0.406 225 K N -0.436 119.982 120.400 0.029 0.000 2.057 225 K HA -0.039 4.284 4.320 0.005 0.000 0.206 225 K C 2.055 178.725 176.600 0.117 0.000 1.050 225 K CA 1.292 57.619 56.287 0.067 0.000 0.935 225 K CB -0.064 32.469 32.500 0.056 0.000 0.715 225 K HN 0.285 nan 8.250 nan 0.000 0.439 226 A N 0.807 123.723 122.820 0.159 0.000 1.877 226 A HA -0.152 4.171 4.320 0.005 0.000 0.216 226 A C 1.879 179.593 177.584 0.217 0.000 1.186 226 A CA 1.284 53.431 52.037 0.183 0.000 0.620 226 A CB -0.737 18.398 19.000 0.225 0.000 0.822 226 A HN 0.203 nan 8.150 nan 0.000 0.443 227 F N 0.703 120.681 119.950 0.048 0.000 2.250 227 F HA -0.052 4.478 4.527 0.005 0.000 0.301 227 F C 1.065 176.894 175.800 0.048 0.000 1.077 227 F CA 0.660 58.695 58.000 0.060 0.000 1.348 227 F CB -0.502 38.520 39.000 0.038 0.000 1.040 227 F HN 0.277 nan 8.300 nan 0.000 0.509 228 E N 0.299 120.619 120.200 0.201 0.000 2.729 228 E HA 0.084 4.437 4.350 0.005 0.000 0.246 228 E C 1.315 177.966 176.600 0.086 0.000 0.984 228 E CA 0.639 57.110 56.400 0.118 0.000 0.951 228 E CB -0.279 29.472 29.700 0.085 0.000 0.914 228 E HN 0.451 nan 8.360 nan 0.000 0.509 229 G N 2.658 111.499 108.800 0.068 0.000 2.203 229 G HA2 -0.337 3.626 3.960 0.005 0.000 0.263 229 G HA3 -0.337 3.626 3.960 0.005 0.000 0.263 229 G C 0.380 175.304 174.900 0.039 0.000 1.012 229 G CA 0.178 45.305 45.100 0.045 0.000 0.749 229 G HN 0.755 nan 8.290 nan 0.000 0.512 230 A N -0.728 122.113 122.820 0.036 0.000 2.366 230 A HA 0.585 4.907 4.320 0.005 0.000 0.249 230 A C 1.107 178.692 177.584 0.002 0.000 1.084 230 A CA 0.604 52.656 52.037 0.025 0.000 0.794 230 A CB 0.445 19.419 19.000 -0.043 0.000 1.034 230 A HN 0.210 nan 8.150 nan 0.000 0.491 231 D N -0.671 119.757 120.400 0.046 0.000 2.423 231 D HA 0.210 4.853 4.640 0.005 0.000 0.212 231 D C -0.870 175.279 176.300 -0.252 0.000 1.060 231 D CA 1.080 55.041 54.000 -0.065 0.000 0.872 231 D CB 0.346 41.197 40.800 0.085 0.000 1.012 231 D HN 0.421 nan 8.370 nan 0.000 0.503 232 F N 0.807 120.805 119.950 0.080 0.000 2.574 232 F HA 0.358 4.889 4.527 0.006 0.000 0.313 232 F C -0.487 175.351 175.800 0.064 0.000 1.130 232 F CA -0.934 57.142 58.000 0.126 0.000 0.936 232 F CB 2.230 41.321 39.000 0.151 0.000 1.219 232 F HN -0.330 nan 8.300 nan 0.000 0.445 233 I N 3.499 124.190 120.570 0.202 0.000 2.382 233 I HA 0.175 4.348 4.170 0.005 0.000 0.286 233 I C -1.193 174.954 176.117 0.049 0.000 1.002 233 I CA -0.901 60.434 61.300 0.058 0.000 1.135 233 I CB 1.320 39.357 38.000 0.062 0.000 1.288 233 I HN 0.555 nan 8.210 nan 0.000 0.448 234 Y N 6.282 126.513 120.300 -0.115 0.000 2.721 234 Y HA 0.661 5.213 4.550 0.004 0.000 0.328 234 Y C 0.224 175.984 175.900 -0.234 0.000 1.003 234 Y CA -0.733 57.155 58.100 -0.354 0.000 1.275 234 Y CB 1.020 39.040 38.460 -0.733 0.000 1.097 234 Y HN 0.645 nan 8.280 nan 0.000 0.514 235 A N 4.859 127.450 122.820 -0.382 0.000 2.327 235 A HA 0.764 5.087 4.320 0.005 0.000 0.283 235 A C -0.789 176.539 177.584 -0.427 0.000 1.127 235 A CA -0.472 51.501 52.037 -0.108 0.000 0.810 235 A CB 0.744 19.910 19.000 0.278 0.000 1.066 235 A HN 0.595 nan 8.150 nan 0.000 0.492 236 K N 1.576 121.874 120.400 -0.171 0.000 2.592 236 K HA 0.163 4.486 4.320 0.005 0.000 0.259 236 K C -1.346 175.243 176.600 -0.020 0.000 0.937 236 K CA -0.337 55.828 56.287 -0.202 0.000 0.874 236 K CB 0.919 33.259 32.500 -0.266 0.000 1.339 236 K HN 0.816 nan 8.250 nan 0.000 0.425 237 N N 3.015 121.633 118.700 -0.135 0.000 2.495 237 N HA 0.616 5.359 4.740 0.005 0.000 0.280 237 N C -1.215 174.328 175.510 0.056 0.000 1.168 237 N CA -0.111 52.696 53.050 -0.405 0.000 0.978 237 N CB 0.790 39.007 38.487 -0.451 0.000 1.191 237 N HN 0.598 nan 8.380 nan 0.000 0.497 238 W N 0.680 121.969 121.300 -0.019 0.000 3.707 238 W HA 0.672 5.334 4.660 0.004 0.000 0.294 238 W C -1.491 175.258 176.519 0.384 0.000 1.248 238 W CA -1.029 56.410 57.345 0.158 0.000 1.217 238 W CB 0.009 29.567 29.460 0.163 0.000 1.306 238 W HN 0.580 nan 8.180 nan 0.000 0.532 239 A N 2.668 125.809 122.820 0.535 0.000 2.346 239 A HA 0.700 5.023 4.320 0.005 0.000 0.252 239 A C 0.814 178.665 177.584 0.445 0.000 1.089 239 A CA 0.028 52.322 52.037 0.428 0.000 0.797 239 A CB -0.160 18.948 19.000 0.181 0.000 1.047 239 A HN 1.705 nan 8.150 nan 0.000 0.494 240 A N -0.616 122.278 122.820 0.124 0.000 2.504 240 A HA 0.326 4.649 4.320 0.005 0.000 0.242 240 A C 0.390 178.059 177.584 0.141 0.000 1.100 240 A CA 1.348 53.354 52.037 -0.052 0.000 0.786 240 A CB -0.143 18.648 19.000 -0.348 0.000 1.050 240 A HN 1.760 nan 8.150 nan 0.000 0.512 241 Y N -0.346 119.995 120.300 0.068 0.000 2.640 241 Y HA 0.354 4.907 4.550 0.005 0.000 0.274 241 Y C 0.231 176.194 175.900 0.105 0.000 1.164 241 Y CA -0.167 58.044 58.100 0.183 0.000 1.189 241 Y CB -0.001 38.582 38.460 0.205 0.000 1.333 241 Y HN 0.436 nan 8.280 nan 0.000 0.494 242 L N 1.575 122.708 121.223 -0.150 0.000 2.439 242 L HA 0.353 4.696 4.340 0.005 0.000 0.269 242 L C 1.450 178.198 176.870 -0.203 0.000 1.179 242 L CA 0.463 55.154 54.840 -0.249 0.000 0.828 242 L CB 0.030 42.055 42.059 -0.057 0.000 1.106 242 L HN 0.599 nan 8.230 nan 0.000 0.467 243 G N 2.288 110.962 108.800 -0.211 0.000 2.661 243 G HA2 -0.360 3.603 3.960 0.005 0.000 0.327 243 G HA3 -0.360 3.603 3.960 0.005 0.000 0.327 243 G C 0.494 175.324 174.900 -0.117 0.000 1.320 243 G CA 0.536 45.549 45.100 -0.145 0.000 0.997 243 G HN 0.809 nan 8.290 nan 0.000 0.543 244 D N 1.837 122.186 120.400 -0.085 0.000 2.378 244 D HA 0.002 4.644 4.640 0.005 0.000 0.227 244 D C 1.356 177.616 176.300 -0.065 0.000 1.012 244 D CA 0.594 54.556 54.000 -0.063 0.000 0.905 244 D CB -0.140 40.629 40.800 -0.052 0.000 0.895 244 D HN 0.360 nan 8.370 nan 0.000 0.532 245 N N 0.320 118.967 118.700 -0.088 0.000 2.234 245 N HA -0.064 4.678 4.740 0.005 0.000 0.227 245 N C 0.045 175.476 175.510 -0.132 0.000 1.151 245 N CA -0.347 52.633 53.050 -0.117 0.000 0.865 245 N CB 0.282 38.671 38.487 -0.163 0.000 1.066 245 N HN 0.196 nan 8.380 nan 0.000 0.515 246 Y N 2.229 122.397 120.300 -0.221 0.000 2.805 246 Y HA 0.118 4.671 4.550 0.005 0.000 0.331 246 Y C 1.479 177.138 175.900 -0.401 0.000 1.241 246 Y CA 0.887 58.832 58.100 -0.258 0.000 1.546 246 Y CB -0.095 38.242 38.460 -0.204 0.000 1.248 246 Y HN 0.422 nan 8.280 nan 0.000 0.559 247 G N 4.573 112.563 108.800 -1.350 0.000 2.198 247 G HA2 -0.260 3.703 3.960 0.005 0.000 0.260 247 G HA3 -0.260 3.703 3.960 0.005 0.000 0.260 247 G C -0.146 174.288 174.900 -0.776 0.000 1.025 247 G CA 0.358 44.270 45.100 -1.979 0.000 0.769 247 G HN 0.700 nan 8.290 nan 0.000 0.507 248 Q N -1.206 118.352 119.800 -0.403 0.000 2.387 248 Q HA 0.626 4.969 4.340 0.005 0.000 0.273 248 Q C 0.153 176.113 176.000 -0.067 0.000 1.089 248 Q CA -1.071 54.627 55.803 -0.175 0.000 0.824 248 Q CB 1.941 30.592 28.738 -0.146 0.000 1.367 248 Q HN 0.330 nan 8.270 nan 0.000 0.443 249 I N 3.097 123.680 120.570 0.022 0.000 2.308 249 I HA -0.008 4.165 4.170 0.005 0.000 0.293 249 I C 1.023 177.174 176.117 0.057 0.000 1.078 249 I CA 0.118 61.494 61.300 0.126 0.000 1.292 249 I CB 0.440 38.531 38.000 0.152 0.000 1.423 249 I HN 0.542 nan 8.210 nan 0.000 0.493 250 L N 4.523 125.748 121.223 0.003 0.000 2.209 250 L HA 0.042 4.384 4.340 0.005 0.000 0.207 250 L C 0.995 177.888 176.870 0.039 0.000 1.094 250 L CA 0.643 55.418 54.840 -0.108 0.000 0.790 250 L CB -0.246 41.549 42.059 -0.440 0.000 0.932 250 L HN 0.747 nan 8.230 nan 0.000 0.447 251 S N -1.363 114.453 115.700 0.194 0.000 2.611 251 S HA 0.334 4.807 4.470 0.005 0.000 0.268 251 S C -0.196 174.587 174.600 0.305 0.000 1.156 251 S CA -0.010 58.300 58.200 0.183 0.000 0.817 251 S CB 1.766 65.026 63.200 0.101 0.000 1.122 251 S HN 0.069 nan 8.310 nan 0.000 0.466 252 T N -1.149 113.549 114.554 0.242 0.000 3.571 252 T HA 0.298 4.651 4.350 0.005 0.000 0.292 252 T C -0.529 174.300 174.700 0.214 0.000 0.994 252 T CA -0.309 61.930 62.100 0.231 0.000 0.996 252 T CB -0.183 68.765 68.868 0.134 0.000 1.185 252 T HN 0.616 nan 8.240 nan 0.000 0.482 253 D N 2.068 122.634 120.400 0.277 0.000 2.383 253 D HA 0.000 4.643 4.640 0.005 0.000 0.275 253 D C 1.155 177.648 176.300 0.321 0.000 1.344 253 D CA -0.092 54.080 54.000 0.285 0.000 0.984 253 D CB 0.648 41.660 40.800 0.352 0.000 1.104 253 D HN 0.376 nan 8.370 nan 0.000 0.524 254 R N 3.281 123.898 120.500 0.194 0.000 2.339 254 R HA -0.008 4.335 4.340 0.005 0.000 0.199 254 R C 0.887 177.273 176.300 0.144 0.000 1.018 254 R CA 0.241 56.425 56.100 0.140 0.000 1.036 254 R CB 0.109 30.449 30.300 0.067 0.000 0.899 254 R HN 0.368 nan 8.270 nan 0.000 0.473 255 N N -0.682 118.135 118.700 0.195 0.000 2.512 255 N HA -0.135 4.607 4.740 0.005 0.000 0.183 255 N C 0.210 175.740 175.510 0.034 0.000 1.073 255 N CA 0.793 53.891 53.050 0.079 0.000 0.911 255 N CB 0.039 38.551 38.487 0.041 0.000 0.964 255 N HN 0.333 nan 8.380 nan 0.000 0.447 256 W N 0.941 122.278 121.300 0.062 0.000 3.077 256 W HA 0.182 4.846 4.660 0.005 0.000 0.266 256 W C 0.430 176.948 176.519 -0.001 0.000 1.300 256 W CA -0.071 57.319 57.345 0.076 0.000 1.586 256 W CB -0.388 29.235 29.460 0.272 0.000 1.103 256 W HN -0.290 nan 8.180 nan 0.000 0.652 257 T N 2.171 116.817 114.554 0.153 0.000 2.758 257 T HA 0.037 4.389 4.350 0.005 0.000 0.281 257 T C 0.491 175.195 174.700 0.007 0.000 0.963 257 T CA 0.101 62.231 62.100 0.049 0.000 1.201 257 T CB 0.360 69.228 68.868 0.000 0.000 0.906 257 T HN -0.364 nan 8.240 nan 0.000 0.528 258 V N 5.165 125.107 119.914 0.047 0.000 2.442 258 V HA 0.258 4.381 4.120 0.005 0.000 0.272 258 V C 1.209 177.251 176.094 -0.086 0.000 0.989 258 V CA 0.342 62.657 62.300 0.025 0.000 1.123 258 V CB -0.677 31.277 31.823 0.218 0.000 1.008 258 V HN 1.020 nan 8.190 nan 0.000 0.469 259 G N 2.717 111.452 108.800 -0.110 0.000 3.075 259 G HA2 0.325 4.288 3.960 0.005 0.000 0.253 259 G HA3 0.325 4.288 3.960 0.005 0.000 0.253 259 G C 0.524 175.364 174.900 -0.101 0.000 1.353 259 G CA -0.200 44.832 45.100 -0.113 0.000 1.051 259 G HN 0.463 nan 8.290 nan 0.000 0.553 260 D N -0.770 119.579 120.400 -0.086 0.000 2.178 260 D HA -0.105 4.538 4.640 0.005 0.000 0.201 260 D C 2.271 178.534 176.300 -0.061 0.000 0.980 260 D CA 0.672 54.634 54.000 -0.063 0.000 0.842 260 D CB -0.000 40.766 40.800 -0.055 0.000 0.948 260 D HN 0.434 nan 8.370 nan 0.000 0.472 261 R N -0.024 120.426 120.500 -0.084 0.000 2.094 261 R HA -0.222 4.121 4.340 0.005 0.000 0.239 261 R C 2.173 178.402 176.300 -0.118 0.000 1.137 261 R CA 1.921 57.964 56.100 -0.095 0.000 0.943 261 R CB -0.040 30.192 30.300 -0.113 0.000 0.850 261 R HN 0.142 nan 8.270 nan 0.000 0.433 262 Q N -0.563 119.120 119.800 -0.195 0.000 2.123 262 Q HA -0.040 4.303 4.340 0.005 0.000 0.199 262 Q C 2.103 178.096 176.000 -0.012 0.000 0.966 262 Q CA 1.363 56.980 55.803 -0.310 0.000 0.845 262 Q CB -0.037 28.187 28.738 -0.856 0.000 0.907 262 Q HN 0.279 nan 8.270 nan 0.000 0.439 263 M N 0.285 119.928 119.600 0.071 0.000 2.108 263 M HA -0.101 4.382 4.480 0.005 0.000 0.261 263 M C 2.223 178.586 176.300 0.105 0.000 1.066 263 M CA 1.692 57.097 55.300 0.176 0.000 1.107 263 M CB -1.355 31.303 32.600 0.098 0.000 1.356 263 M HN 0.317 nan 8.290 nan 0.000 0.406 264 A N -0.095 122.748 122.820 0.038 0.000 1.927 264 A HA -0.135 4.188 4.320 0.005 0.000 0.220 264 A C 2.335 179.940 177.584 0.034 0.000 1.185 264 A CA 2.090 54.138 52.037 0.019 0.000 0.639 264 A CB -1.052 17.944 19.000 -0.006 0.000 0.820 264 A HN 0.341 nan 8.150 nan 0.000 0.451 265 V N 0.696 120.643 119.914 0.054 0.000 3.141 265 V HA -0.067 4.056 4.120 0.005 0.000 0.265 265 V C 1.637 177.790 176.094 0.099 0.000 1.126 265 V CA 1.407 63.747 62.300 0.068 0.000 1.141 265 V CB -1.653 30.212 31.823 0.069 0.000 0.743 265 V HN 0.808 nan 8.190 nan 0.000 0.492 266 T N -1.984 112.645 114.554 0.124 0.000 2.847 266 T HA 0.095 4.448 4.350 0.005 0.000 0.279 266 T C 0.436 175.152 174.700 0.027 0.000 0.984 266 T CA -0.519 61.637 62.100 0.092 0.000 0.988 266 T CB 0.582 69.510 68.868 0.101 0.000 1.040 266 T HN 0.322 nan 8.240 nan 0.000 0.528 267 N N 1.377 120.075 118.700 -0.003 0.000 3.210 267 N HA -0.062 4.681 4.740 0.005 0.000 0.314 267 N C 0.383 175.840 175.510 -0.088 0.000 1.291 267 N CA -0.021 53.009 53.050 -0.034 0.000 1.202 267 N CB -1.009 37.459 38.487 -0.031 0.000 1.475 267 N HN 0.845 nan 8.380 nan 0.000 0.554 268 N N 0.331 118.987 118.700 -0.074 0.000 2.714 268 N HA -0.236 4.507 4.740 0.005 0.000 0.252 268 N C -0.453 174.920 175.510 -0.228 0.000 1.014 268 N CA -0.013 52.965 53.050 -0.119 0.000 0.735 268 N CB -0.572 37.838 38.487 -0.129 0.000 0.924 268 N HN 0.467 nan 8.380 nan 0.000 0.540 269 A N 0.818 123.534 122.820 -0.173 0.000 2.406 269 A HA 0.334 4.657 4.320 0.005 0.000 0.243 269 A C -0.161 177.279 177.584 -0.240 0.000 1.082 269 A CA 0.031 51.915 52.037 -0.255 0.000 0.786 269 A CB 0.228 19.163 19.000 -0.108 0.000 1.029 269 A HN 0.421 nan 8.150 nan 0.000 0.495 270 Y N -0.861 119.271 120.300 -0.281 0.000 2.307 270 Y HA 0.402 4.957 4.550 0.007 0.000 0.324 270 Y C -0.026 175.899 175.900 0.042 0.000 1.238 270 Y CA 0.191 58.193 58.100 -0.164 0.000 1.280 270 Y CB 0.976 39.228 38.460 -0.347 0.000 1.248 270 Y HN 0.590 nan 8.280 nan 0.000 0.508 271 F N 3.890 123.938 119.950 0.164 0.000 2.436 271 F HA 0.619 5.147 4.527 0.002 0.000 0.340 271 F C -0.975 174.899 175.800 0.123 0.000 1.113 271 F CA -1.079 56.999 58.000 0.131 0.000 1.022 271 F CB 0.664 39.723 39.000 0.098 0.000 1.128 271 F HN 0.377 nan 8.300 nan 0.000 0.466 272 M N 5.758 124.916 119.600 -0.736 0.000 2.591 272 M HA 0.389 4.872 4.480 0.005 0.000 0.306 272 M C -1.534 174.245 176.300 -0.867 0.000 1.190 272 M CA -0.727 54.257 55.300 -0.527 0.000 0.889 272 M CB 2.392 34.956 32.600 -0.060 0.000 1.728 272 M HN 0.614 nan 8.290 nan 0.000 0.458 273 H N 0.279 118.980 119.070 -0.615 0.000 3.140 273 H HA 0.176 4.734 4.556 0.004 0.000 0.336 273 H C 0.030 175.162 175.328 -0.326 0.000 1.142 273 H CA -0.777 54.920 56.048 -0.586 0.000 1.308 273 H CB 1.705 31.250 29.762 -0.362 0.000 1.970 273 H HN 1.037 nan 8.280 nan 0.000 0.521 274 C N 2.894 122.049 119.300 -0.242 0.000 2.432 274 C HA 0.245 4.708 4.460 0.005 0.000 0.282 274 C C 0.672 175.750 174.990 0.148 0.000 1.388 274 C CA -0.014 58.991 59.018 -0.023 0.000 1.777 274 C CB -1.341 26.349 27.740 -0.083 0.000 1.882 274 C HN 0.651 nan 8.230 nan 0.000 0.520 275 L N -1.153 120.307 121.223 0.396 0.000 0.588 275 L HA -0.078 4.265 4.340 0.005 0.000 0.356 275 L C -2.313 174.647 176.870 0.150 0.000 1.005 275 L CA 0.263 55.193 54.840 0.150 0.000 1.223 275 L CB -1.606 40.489 42.059 0.061 0.000 0.021 275 L HN 0.146 nan 8.230 nan 0.000 0.093 276 P HA 0.393 nan 4.420 nan 0.000 0.269 276 P C -1.079 176.189 177.300 -0.054 0.000 1.217 276 P CA -0.262 62.861 63.100 0.039 0.000 0.783 276 P CB 0.600 32.342 31.700 0.070 0.000 0.898 277 V N 1.985 121.798 119.914 -0.168 0.000 2.686 277 V HA 0.417 4.540 4.120 0.005 0.000 0.306 277 V C 0.010 176.009 176.094 -0.159 0.000 1.065 277 V CA -0.808 61.295 62.300 -0.328 0.000 0.894 277 V CB 2.013 33.513 31.823 -0.539 0.000 1.004 277 V HN 0.368 nan 8.190 nan 0.000 0.424 278 R N 3.235 123.659 120.500 -0.126 0.000 2.196 278 R HA 0.459 4.802 4.340 0.005 0.000 0.340 278 R C 0.011 176.239 176.300 -0.119 0.000 1.043 278 R CA -0.526 55.500 56.100 -0.124 0.000 0.883 278 R CB 0.881 31.067 30.300 -0.191 0.000 1.078 278 R HN 0.617 nan 8.270 nan 0.000 0.462 279 R N 2.574 123.014 120.500 -0.101 0.000 2.623 279 R HA -0.022 4.321 4.340 0.005 0.000 0.271 279 R C 0.210 176.458 176.300 -0.088 0.000 1.043 279 R CA -0.078 55.967 56.100 -0.092 0.000 1.083 279 R CB 0.268 30.522 30.300 -0.077 0.000 0.974 279 R HN 0.711 nan 8.270 nan 0.000 0.436 280 N N 1.102 119.750 118.700 -0.086 0.000 2.741 280 N HA -0.202 4.541 4.740 0.005 0.000 0.250 280 N C -0.189 175.276 175.510 -0.075 0.000 1.115 280 N CA 1.180 54.185 53.050 -0.075 0.000 0.724 280 N CB -0.384 38.065 38.487 -0.064 0.000 1.090 280 N HN 0.577 nan 8.380 nan 0.000 0.558 281 M N -1.384 118.164 119.600 -0.088 0.000 2.199 281 M HA 0.238 4.721 4.480 0.005 0.000 0.191 281 M C 1.573 177.816 176.300 -0.095 0.000 1.744 281 M CA 0.314 55.551 55.300 -0.104 0.000 1.005 281 M CB -0.232 32.270 32.600 -0.162 0.000 1.478 281 M HN -0.055 nan 8.290 nan 0.000 0.585 282 I N -0.473 120.051 120.570 -0.077 0.000 2.429 282 I HA 0.130 4.303 4.170 0.005 0.000 0.247 282 I C 0.929 177.063 176.117 0.030 0.000 1.099 282 I CA 0.844 62.135 61.300 -0.015 0.000 1.422 282 I CB -0.093 37.940 38.000 0.056 0.000 1.112 282 I HN 0.074 nan 8.210 nan 0.000 0.430 283 V N -0.136 119.758 119.914 -0.033 0.000 3.012 283 V HA 0.368 4.491 4.120 0.005 0.000 0.307 283 V C -0.297 175.700 176.094 -0.162 0.000 1.166 283 V CA -0.481 61.739 62.300 -0.134 0.000 0.974 283 V CB 2.188 33.828 31.823 -0.306 0.000 1.040 283 V HN 0.222 nan 8.190 nan 0.000 0.428 284 T N 3.861 118.304 114.554 -0.184 0.000 2.903 284 T HA 0.074 4.427 4.350 0.005 0.000 0.314 284 T C 0.790 175.402 174.700 -0.146 0.000 1.078 284 T CA 0.274 62.288 62.100 -0.143 0.000 1.114 284 T CB 0.418 69.207 68.868 -0.132 0.000 0.987 284 T HN 0.835 nan 8.240 nan 0.000 0.548 285 D N 1.428 121.767 120.400 -0.102 0.000 2.104 285 D HA -0.119 4.524 4.640 0.005 0.000 0.194 285 D C 1.782 178.029 176.300 -0.088 0.000 0.994 285 D CA 1.231 55.181 54.000 -0.085 0.000 0.830 285 D CB -0.060 40.703 40.800 -0.061 0.000 0.959 285 D HN 0.547 nan 8.370 nan 0.000 0.452 286 D N 0.303 120.653 120.400 -0.084 0.000 2.123 286 D HA -0.114 4.529 4.640 0.005 0.000 0.196 286 D C 2.330 178.573 176.300 -0.096 0.000 0.992 286 D CA 0.601 54.556 54.000 -0.074 0.000 0.833 286 D CB -0.170 40.592 40.800 -0.064 0.000 0.954 286 D HN 0.113 nan 8.370 nan 0.000 0.455 287 V N 1.611 121.432 119.914 -0.154 0.000 2.295 287 V HA -0.191 3.931 4.120 0.005 0.000 0.246 287 V C 2.554 178.507 176.094 -0.236 0.000 1.049 287 V CA 1.031 63.199 62.300 -0.220 0.000 1.024 287 V CB -0.331 31.269 31.823 -0.371 0.000 0.648 287 V HN 0.155 nan 8.190 nan 0.000 0.447 288 I N -0.183 120.228 120.570 -0.264 0.000 2.493 288 I HA -0.202 3.971 4.170 0.005 0.000 0.254 288 I C 2.340 178.446 176.117 -0.018 0.000 1.160 288 I CA 1.499 62.725 61.300 -0.124 0.000 1.445 288 I CB 0.021 37.969 38.000 -0.088 0.000 1.086 288 I HN 0.428 nan 8.210 nan 0.000 0.433 289 E N 0.180 120.356 120.200 -0.040 0.000 2.442 289 E HA -0.018 4.335 4.350 0.005 0.000 0.195 289 E C 1.033 177.635 176.600 0.004 0.000 1.030 289 E CA 0.250 56.644 56.400 -0.010 0.000 0.869 289 E CB 0.103 29.790 29.700 -0.021 0.000 0.857 289 E HN 0.489 nan 8.360 nan 0.000 0.505 290 S N 1.739 117.437 115.700 -0.004 0.000 2.580 290 S HA 0.043 4.516 4.470 0.005 0.000 0.266 290 S C -1.366 173.264 174.600 0.050 0.000 1.354 290 S CA -1.067 57.141 58.200 0.013 0.000 1.008 290 S CB 0.741 63.942 63.200 0.001 0.000 0.898 290 S HN -0.123 nan 8.310 nan 0.000 0.555 291 P HA -0.008 nan 4.420 nan 0.000 0.233 291 P C 0.613 177.996 177.300 0.137 0.000 1.167 291 P CA 0.797 63.949 63.100 0.087 0.000 0.770 291 P CB 0.034 31.777 31.700 0.071 0.000 0.837 292 Q N -0.294 119.580 119.800 0.123 0.000 2.451 292 Q HA 0.069 4.412 4.340 0.005 0.000 0.206 292 Q C 1.043 177.211 176.000 0.280 0.000 0.947 292 Q CA 0.313 56.226 55.803 0.184 0.000 0.937 292 Q CB -0.548 28.227 28.738 0.061 0.000 1.025 292 Q HN 0.071 nan 8.270 nan 0.000 0.511 293 S N 0.955 116.781 115.700 0.211 0.000 2.422 293 S HA 0.222 4.694 4.470 0.005 0.000 0.283 293 S C 0.601 175.274 174.600 0.123 0.000 1.163 293 S CA -0.509 57.835 58.200 0.241 0.000 1.054 293 S CB -0.106 63.222 63.200 0.213 0.000 0.967 293 S HN 0.412 nan 8.310 nan 0.000 0.499 294 I N 3.501 124.084 120.570 0.022 0.000 3.856 294 I HA 0.289 4.462 4.170 0.005 0.000 0.333 294 I C 1.158 177.204 176.117 -0.118 0.000 1.525 294 I CA -0.375 60.816 61.300 -0.182 0.000 1.173 294 I CB 0.001 37.620 38.000 -0.636 0.000 1.175 294 I HN 0.366 nan 8.210 nan 0.000 0.424 295 V N 1.451 121.363 119.914 -0.003 0.000 2.282 295 V HA -0.306 3.817 4.120 0.005 0.000 0.249 295 V C 2.423 178.510 176.094 -0.012 0.000 1.057 295 V CA 2.401 64.704 62.300 0.006 0.000 1.032 295 V CB -0.232 31.641 31.823 0.084 0.000 0.645 295 V HN 0.495 nan 8.190 nan 0.000 0.447 296 I N -0.534 120.035 120.570 -0.002 0.000 2.163 296 I HA -0.075 4.098 4.170 0.005 0.000 0.240 296 I C -0.146 175.964 176.117 -0.011 0.000 1.081 296 I CA 1.658 62.958 61.300 0.000 0.000 1.353 296 I CB -1.696 36.313 38.000 0.016 0.000 1.054 296 I HN 0.305 nan 8.210 nan 0.000 0.407 297 P HA -0.226 nan 4.420 nan 0.000 0.216 297 P C 1.624 178.906 177.300 -0.030 0.000 1.150 297 P CA 1.520 64.623 63.100 0.004 0.000 0.843 297 P CB 0.016 31.717 31.700 0.001 0.000 0.787 298 E N -0.253 119.901 120.200 -0.077 0.000 2.017 298 E HA -0.222 4.131 4.350 0.005 0.000 0.193 298 E C 2.001 178.564 176.600 -0.062 0.000 0.997 298 E CA 1.408 57.763 56.400 -0.076 0.000 0.804 298 E CB -0.700 28.956 29.700 -0.074 0.000 0.757 298 E HN 0.040 nan 8.360 nan 0.000 0.448 299 A N 1.354 124.150 122.820 -0.041 0.000 1.917 299 A HA -0.228 4.095 4.320 0.005 0.000 0.219 299 A C 2.458 180.016 177.584 -0.042 0.000 1.182 299 A CA 2.385 54.403 52.037 -0.031 0.000 0.633 299 A CB -1.080 17.914 19.000 -0.009 0.000 0.819 299 A HN 0.483 nan 8.150 nan 0.000 0.448 300 A N 0.080 122.878 122.820 -0.036 0.000 1.908 300 A HA -0.263 4.060 4.320 0.005 0.000 0.218 300 A C 1.847 179.383 177.584 -0.081 0.000 1.181 300 A CA 1.826 53.839 52.037 -0.041 0.000 0.627 300 A CB -0.972 18.018 19.000 -0.017 0.000 0.818 300 A HN 0.744 nan 8.150 nan 0.000 0.445 301 N N -0.998 117.641 118.700 -0.103 0.000 2.519 301 N HA -0.113 4.630 4.740 0.005 0.000 0.186 301 N C 1.652 177.028 175.510 -0.223 0.000 1.062 301 N CA 0.171 53.115 53.050 -0.177 0.000 0.910 301 N CB -0.050 38.325 38.487 -0.188 0.000 0.958 301 N HN 0.256 nan 8.380 nan 0.000 0.445 302 R N 1.229 121.632 120.500 -0.162 0.000 2.152 302 R HA -0.128 4.215 4.340 0.005 0.000 0.232 302 R C 1.797 178.000 176.300 -0.161 0.000 1.117 302 R CA 0.848 56.855 56.100 -0.155 0.000 0.981 302 R CB -0.391 29.862 30.300 -0.078 0.000 0.870 302 R HN 0.521 nan 8.270 nan 0.000 0.451 303 E N 0.174 120.286 120.200 -0.146 0.000 2.106 303 E HA -0.149 4.204 4.350 0.005 0.000 0.192 303 E C 1.636 178.108 176.600 -0.214 0.000 0.984 303 E CA 0.824 57.135 56.400 -0.148 0.000 0.806 303 E CB 0.087 29.714 29.700 -0.120 0.000 0.750 303 E HN 0.062 nan 8.360 nan 0.000 0.458 304 I N 1.201 121.613 120.570 -0.264 0.000 2.133 304 I HA -0.271 3.902 4.170 0.005 0.000 0.238 304 I C 2.660 178.512 176.117 -0.441 0.000 1.074 304 I CA 1.545 62.644 61.300 -0.335 0.000 1.342 304 I CB -0.855 36.916 38.000 -0.381 0.000 1.053 304 I HN 0.140 nan 8.210 nan 0.000 0.404 305 S N 1.018 116.366 115.700 -0.587 0.000 2.374 305 S HA -0.258 4.215 4.470 0.005 0.000 0.227 305 S C 2.204 176.555 174.600 -0.416 0.000 1.037 305 S CA 1.248 58.969 58.200 -0.799 0.000 1.024 305 S CB -1.111 61.636 63.200 -0.754 0.000 0.861 305 S HN 0.411 nan 8.310 nan 0.000 0.456 306 A N 1.662 124.293 122.820 -0.315 0.000 1.898 306 A HA 0.012 4.335 4.320 0.005 0.000 0.216 306 A C 2.455 179.851 177.584 -0.313 0.000 1.181 306 A CA 1.904 53.766 52.037 -0.291 0.000 0.620 306 A CB -1.552 17.335 19.000 -0.189 0.000 0.819 306 A HN 0.564 nan 8.150 nan 0.000 0.442 307 T N -0.279 114.114 114.554 -0.270 0.000 2.788 307 T HA -0.099 4.254 4.350 0.005 0.000 0.268 307 T C 1.885 176.435 174.700 -0.250 0.000 1.044 307 T CA 1.529 63.484 62.100 -0.241 0.000 1.139 307 T CB -0.365 68.369 68.868 -0.222 0.000 0.867 307 T HN 0.153 nan 8.240 nan 0.000 0.454 308 V N 1.177 120.940 119.914 -0.252 0.000 2.261 308 V HA -0.143 3.980 4.120 0.005 0.000 0.246 308 V C 2.670 178.633 176.094 -0.217 0.000 1.047 308 V CA 1.335 63.521 62.300 -0.190 0.000 1.015 308 V CB -0.738 31.045 31.823 -0.066 0.000 0.642 308 V HN 0.300 nan 8.190 nan 0.000 0.446 309 V N -0.531 119.199 119.914 -0.305 0.000 2.287 309 V HA -0.249 3.874 4.120 0.005 0.000 0.248 309 V C 2.410 178.259 176.094 -0.408 0.000 1.053 309 V CA 1.819 63.818 62.300 -0.502 0.000 1.027 309 V CB -0.626 30.654 31.823 -0.906 0.000 0.646 309 V HN 0.395 nan 8.190 nan 0.000 0.447 310 L N 0.156 121.134 121.223 -0.410 0.000 2.042 310 L HA -0.184 4.159 4.340 0.005 0.000 0.210 310 L C 2.435 179.184 176.870 -0.202 0.000 1.076 310 L CA 2.094 56.746 54.840 -0.314 0.000 0.749 310 L CB -0.979 40.910 42.059 -0.283 0.000 0.893 310 L HN 0.380 nan 8.230 nan 0.000 0.432 311 K N -1.022 119.250 120.400 -0.213 0.000 1.985 311 K HA -0.188 4.135 4.320 0.005 0.000 0.210 311 K C 2.235 178.733 176.600 -0.169 0.000 1.047 311 K CA 1.138 57.305 56.287 -0.199 0.000 0.932 311 K CB -0.056 32.272 32.500 -0.287 0.000 0.716 311 K HN 0.113 nan 8.250 nan 0.000 0.439 312 R N 0.849 121.245 120.500 -0.173 0.000 2.103 312 R HA -0.153 4.190 4.340 0.005 0.000 0.242 312 R C 2.452 178.696 176.300 -0.092 0.000 1.142 312 R CA 1.413 57.438 56.100 -0.125 0.000 0.960 312 R CB -0.975 29.253 30.300 -0.121 0.000 0.858 312 R HN 0.358 nan 8.270 nan 0.000 0.439 313 L N 0.534 121.699 121.223 -0.096 0.000 2.046 313 L HA -0.181 4.162 4.340 0.005 0.000 0.208 313 L C 2.603 179.450 176.870 -0.038 0.000 1.077 313 L CA 1.126 55.939 54.840 -0.045 0.000 0.747 313 L CB -0.514 41.531 42.059 -0.023 0.000 0.896 313 L HN 0.132 nan 8.230 nan 0.000 0.432 314 L N -0.366 120.827 121.223 -0.051 0.000 1.989 314 L HA -0.236 4.107 4.340 0.005 0.000 0.211 314 L C 2.546 179.392 176.870 -0.040 0.000 1.071 314 L CA 1.462 56.282 54.840 -0.033 0.000 0.749 314 L CB -0.592 41.447 42.059 -0.034 0.000 0.890 314 L HN 0.287 nan 8.230 nan 0.000 0.431 315 E N -0.368 119.797 120.200 -0.058 0.000 2.273 315 E HA -0.245 4.108 4.350 0.005 0.000 0.198 315 E C 1.384 177.934 176.600 -0.083 0.000 1.002 315 E CA 0.888 57.252 56.400 -0.059 0.000 0.828 315 E CB -0.237 29.423 29.700 -0.067 0.000 0.747 315 E HN 0.435 nan 8.360 nan 0.000 0.491 316 N N 0.357 119.003 118.700 -0.091 0.000 2.203 316 N HA 0.059 4.802 4.740 0.005 0.000 0.207 316 N C -0.168 175.285 175.510 -0.095 0.000 1.130 316 N CA -0.108 52.857 53.050 -0.141 0.000 0.861 316 N CB 0.504 38.910 38.487 -0.136 0.000 1.005 316 N HN 0.069 nan 8.380 nan 0.000 0.507 317 L N 2.943 124.134 121.223 -0.053 0.000 2.456 317 L HA 0.162 4.505 4.340 0.005 0.000 0.272 317 L C -1.179 175.672 176.870 -0.032 0.000 1.189 317 L CA -1.062 53.762 54.840 -0.027 0.000 0.846 317 L CB 0.177 42.232 42.059 -0.006 0.000 1.111 317 L HN 0.122 nan 8.230 nan 0.000 0.475 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 318 P CB 0.000 31.696 31.700 -0.007 0.000 0.726