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_C 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 0.000 174.697 174.600 0.162 0.000 1.055 -1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 -1 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 0 H N 1.970 121.028 119.070 -0.019 0.000 2.745 0 H HA 0.389 4.944 4.556 -0.001 0.000 0.235 0 H C -0.117 175.209 175.328 -0.003 0.000 1.815 0 H CA -0.171 55.871 56.048 -0.011 0.000 1.321 0 H CB 0.138 29.894 29.762 -0.010 0.000 1.716 0 H HN 0.292 nan 8.280 nan 0.000 0.546 1 M N 2.860 122.524 119.600 0.106 0.000 2.146 1 M HA 0.051 4.530 4.480 -0.001 0.000 0.352 1 M C 0.244 176.583 176.300 0.065 0.000 1.343 1 M CA 0.196 55.543 55.300 0.078 0.000 1.115 1 M CB 0.350 32.984 32.600 0.057 0.000 1.657 1 M HN 0.403 nan 8.290 nan 0.000 0.471 2 K N 3.585 124.028 120.400 0.072 0.000 2.391 2 K HA 0.176 4.496 4.320 -0.001 0.000 0.197 2 K C -0.395 176.257 176.600 0.087 0.000 1.087 2 K CA 0.271 56.594 56.287 0.060 0.000 1.012 2 K CB 0.639 33.164 32.500 0.041 0.000 0.925 2 K HN 0.647 nan 8.250 nan 0.000 0.547 3 K N -0.591 119.882 120.400 0.122 0.000 2.617 3 K HA 0.322 4.641 4.320 -0.001 0.000 0.293 3 K C -1.798 174.965 176.600 0.271 0.000 1.034 3 K CA -0.929 55.459 56.287 0.168 0.000 0.884 3 K CB 1.116 33.677 32.500 0.101 0.000 1.541 3 K HN -0.131 nan 8.250 nan 0.000 0.409 4 F N 1.868 121.890 119.950 0.119 0.000 3.090 4 F HA 0.327 4.853 4.527 -0.002 0.000 0.381 4 F C -0.239 175.649 175.800 0.146 0.000 1.231 4 F CA -0.063 58.015 58.000 0.130 0.000 1.177 4 F CB 1.666 40.759 39.000 0.156 0.000 1.598 4 F HN 0.816 nan 8.300 nan 0.000 0.589 5 T N -0.832 113.556 114.554 -0.276 0.000 3.048 5 T HA 0.279 4.629 4.350 -0.001 0.000 0.254 5 T C 0.444 174.994 174.700 -0.250 0.000 0.942 5 T CA 0.694 62.657 62.100 -0.230 0.000 0.931 5 T CB -0.317 68.494 68.868 -0.095 0.000 1.220 5 T HN 0.585 nan 8.240 nan 0.000 0.503 6 C N -0.052 119.100 119.300 -0.246 0.000 2.779 6 C HA 0.864 5.324 4.460 -0.001 0.000 0.314 6 C C 1.809 176.652 174.990 -0.245 0.000 1.231 6 C CA -0.515 58.407 59.018 -0.159 0.000 1.652 6 C CB 1.121 28.795 27.740 -0.110 0.000 2.198 6 C HN 0.106 nan 8.230 nan 0.000 0.483 7 V N 1.482 121.188 119.914 -0.346 0.000 2.527 7 V HA -0.246 3.873 4.120 -0.001 0.000 0.255 7 V C 2.381 178.122 176.094 -0.588 0.000 1.081 7 V CA 2.671 64.442 62.300 -0.881 0.000 1.092 7 V CB -0.682 30.188 31.823 -1.589 0.000 0.673 7 V HN 1.014 nan 8.190 nan 0.000 0.470 8 Q N 0.092 119.671 119.800 -0.368 0.000 2.096 8 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 8 Q C 1.972 177.869 176.000 -0.173 0.000 0.982 8 Q CA 2.226 57.875 55.803 -0.256 0.000 0.850 8 Q CB -0.554 28.075 28.738 -0.183 0.000 0.901 8 Q HN 0.690 nan 8.270 nan 0.000 0.422 9 D N -0.275 120.060 120.400 -0.109 0.000 2.228 9 D HA -0.163 4.476 4.640 -0.001 0.000 0.203 9 D C 1.556 177.898 176.300 0.070 0.000 0.988 9 D CA 0.792 54.807 54.000 0.024 0.000 0.864 9 D CB -0.062 40.816 40.800 0.130 0.000 0.928 9 D HN 0.219 nan 8.370 nan 0.000 0.469 10 I N -0.133 120.445 120.570 0.013 0.000 2.761 10 I HA 0.028 4.197 4.170 -0.001 0.000 0.261 10 I C 1.456 177.494 176.117 -0.132 0.000 1.198 10 I CA 0.988 62.258 61.300 -0.051 0.000 1.482 10 I CB -0.292 37.603 38.000 -0.175 0.000 1.100 10 I HN 0.143 nan 8.210 nan 0.000 0.445 11 G N 0.340 109.047 108.800 -0.156 0.000 2.512 11 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.254 11 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.254 11 G C -0.201 174.599 174.900 -0.167 0.000 1.199 11 G CA 0.099 45.114 45.100 -0.142 0.000 0.941 11 G HN 0.503 nan 8.290 nan 0.000 0.569 12 D N 1.147 121.473 120.400 -0.123 0.000 2.412 12 D HA 0.323 4.963 4.640 -0.001 0.000 0.257 12 D C 1.956 178.192 176.300 -0.106 0.000 1.217 12 D CA 0.296 54.230 54.000 -0.110 0.000 0.897 12 D CB 0.231 40.987 40.800 -0.074 0.000 1.132 12 D HN 0.468 nan 8.370 nan 0.000 0.493 13 L N 3.818 124.966 121.223 -0.125 0.000 2.083 13 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 13 L C 2.444 179.315 176.870 0.001 0.000 1.083 13 L CA 1.050 55.838 54.840 -0.086 0.000 0.752 13 L CB -0.464 41.529 42.059 -0.110 0.000 0.899 13 L HN 0.576 nan 8.230 nan 0.000 0.433 14 K N 0.643 121.038 120.400 -0.008 0.000 2.001 14 K HA -0.234 4.085 4.320 -0.001 0.000 0.214 14 K C 2.295 178.928 176.600 0.056 0.000 1.050 14 K CA 2.246 58.551 56.287 0.030 0.000 0.934 14 K CB -0.107 32.397 32.500 0.007 0.000 0.718 14 K HN 0.357 nan 8.250 nan 0.000 0.443 15 S N 0.074 115.790 115.700 0.027 0.000 2.423 15 S HA -0.025 4.444 4.470 -0.001 0.000 0.231 15 S C 2.140 176.776 174.600 0.059 0.000 1.014 15 S CA 0.751 58.972 58.200 0.036 0.000 0.965 15 S CB -0.175 63.029 63.200 0.006 0.000 0.785 15 S HN 0.438 nan 8.310 nan 0.000 0.495 16 A N 2.309 125.161 122.820 0.054 0.000 1.873 16 A HA 0.174 4.493 4.320 -0.001 0.000 0.215 16 A C 2.276 180.000 177.584 0.234 0.000 1.186 16 A CA 1.310 53.408 52.037 0.102 0.000 0.616 16 A CB -0.893 18.095 19.000 -0.020 0.000 0.823 16 A HN 0.515 nan 8.150 nan 0.000 0.442 17 L N -0.682 120.686 121.223 0.242 0.000 2.131 17 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 17 L C 3.062 180.121 176.870 0.315 0.000 1.092 17 L CA 0.844 55.861 54.840 0.296 0.000 0.759 17 L CB -0.543 41.719 42.059 0.337 0.000 0.903 17 L HN 0.459 nan 8.230 nan 0.000 0.435 18 A N 0.215 123.172 122.820 0.227 0.000 1.851 18 A HA -0.242 4.077 4.320 -0.001 0.000 0.216 18 A C 2.183 179.868 177.584 0.168 0.000 1.195 18 A CA 1.821 53.977 52.037 0.198 0.000 0.622 18 A CB -0.521 18.548 19.000 0.116 0.000 0.831 18 A HN 0.438 nan 8.150 nan 0.000 0.444 19 E N -0.068 120.195 120.200 0.105 0.000 2.085 19 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 19 E C 2.365 178.972 176.600 0.012 0.000 0.994 19 E CA 1.282 57.712 56.400 0.051 0.000 0.801 19 E CB -0.219 29.482 29.700 0.002 0.000 0.743 19 E HN 0.584 nan 8.360 nan 0.000 0.453 20 S N 0.710 116.396 115.700 -0.023 0.000 2.359 20 S HA -0.183 4.287 4.470 -0.001 0.000 0.222 20 S C 1.705 176.143 174.600 -0.269 0.000 1.038 20 S CA 1.414 59.472 58.200 -0.237 0.000 1.051 20 S CB -0.439 62.519 63.200 -0.404 0.000 0.944 20 S HN 0.224 nan 8.310 nan 0.000 0.433 21 F N 1.563 121.508 119.950 -0.009 0.000 2.365 21 F HA 0.003 4.529 4.527 -0.001 0.000 0.300 21 F C 2.467 178.271 175.800 0.007 0.000 1.090 21 F CA 0.820 58.817 58.000 -0.005 0.000 1.408 21 F CB -0.250 38.754 39.000 0.006 0.000 1.060 21 F HN 0.277 nan 8.300 nan 0.000 0.534 22 E N 1.069 121.369 120.200 0.167 0.000 2.051 22 E HA -0.210 4.139 4.350 -0.001 0.000 0.192 22 E C 2.221 178.881 176.600 0.101 0.000 0.991 22 E CA 1.491 57.971 56.400 0.133 0.000 0.799 22 E CB -0.187 29.595 29.700 0.137 0.000 0.748 22 E HN 0.423 nan 8.360 nan 0.000 0.449 23 I N 0.684 121.287 120.570 0.055 0.000 2.439 23 I HA -0.211 3.958 4.170 -0.001 0.000 0.251 23 I C 2.408 178.511 176.117 -0.023 0.000 1.139 23 I CA 0.779 62.090 61.300 0.018 0.000 1.438 23 I CB -0.163 37.807 38.000 -0.049 0.000 1.085 23 I HN 0.042 nan 8.210 nan 0.000 0.427 24 K N 0.822 121.200 120.400 -0.037 0.000 2.097 24 K HA -0.208 4.111 4.320 -0.001 0.000 0.206 24 K C 2.129 178.743 176.600 0.025 0.000 1.049 24 K CA 1.329 57.597 56.287 -0.031 0.000 0.933 24 K CB -0.054 32.435 32.500 -0.019 0.000 0.717 24 K HN 0.036 nan 8.250 nan 0.000 0.442 25 K N 0.806 121.242 120.400 0.059 0.000 2.031 25 K HA -0.060 4.259 4.320 -0.001 0.000 0.205 25 K C 0.543 177.175 176.600 0.053 0.000 1.049 25 K CA 1.056 57.381 56.287 0.063 0.000 0.939 25 K CB 0.159 32.704 32.500 0.075 0.000 0.717 25 K HN -0.044 nan 8.250 nan 0.000 0.438 26 D N -0.371 120.061 120.400 0.053 0.000 2.456 26 D HA 0.117 4.757 4.640 -0.001 0.000 0.287 26 D C 0.497 176.827 176.300 0.050 0.000 1.186 26 D CA -0.152 53.881 54.000 0.056 0.000 0.916 26 D CB 0.486 41.309 40.800 0.038 0.000 1.029 26 D HN -0.179 nan 8.370 nan 0.000 0.498 27 R N 1.239 121.759 120.500 0.033 0.000 2.113 27 R HA -0.126 4.213 4.340 -0.001 0.000 0.244 27 R C 0.921 177.074 176.300 -0.246 0.000 1.142 27 R CA 1.588 57.620 56.100 -0.113 0.000 0.953 27 R CB -0.381 29.834 30.300 -0.142 0.000 0.860 27 R HN 0.283 nan 8.270 nan 0.000 0.438 28 F N 0.247 120.207 119.950 0.017 0.000 2.730 28 F HA 0.300 4.826 4.527 -0.001 0.000 0.295 28 F C 1.516 177.306 175.800 -0.016 0.000 1.143 28 F CA -0.283 57.726 58.000 0.015 0.000 1.367 28 F CB 0.094 39.096 39.000 0.003 0.000 0.970 28 F HN 0.001 nan 8.300 nan 0.000 0.514 29 K N -0.012 120.423 120.400 0.058 0.000 2.152 29 K HA -0.171 4.148 4.320 -0.001 0.000 0.206 29 K C 0.371 176.747 176.600 -0.373 0.000 1.048 29 K CA 1.656 57.839 56.287 -0.174 0.000 0.933 29 K CB -0.046 32.283 32.500 -0.285 0.000 0.721 29 K HN 0.352 nan 8.250 nan 0.000 0.447 30 Y N -0.674 119.642 120.300 0.026 0.000 2.720 30 Y HA 0.122 4.671 4.550 -0.001 0.000 0.277 30 Y C 1.013 176.934 175.900 0.035 0.000 1.144 30 Y CA -0.453 57.658 58.100 0.019 0.000 1.221 30 Y CB 0.667 39.121 38.460 -0.010 0.000 1.163 30 Y HN -0.157 nan 8.280 nan 0.000 0.537 31 V N 0.327 120.340 119.914 0.165 0.000 2.828 31 V HA -0.210 3.909 4.120 -0.001 0.000 0.260 31 V C 1.746 177.916 176.094 0.126 0.000 1.101 31 V CA 2.031 64.440 62.300 0.182 0.000 1.123 31 V CB 0.107 32.090 31.823 0.267 0.000 0.704 31 V HN 0.404 nan 8.190 nan 0.000 0.493 32 E N -0.755 119.506 120.200 0.100 0.000 2.340 32 E HA -0.000 4.349 4.350 -0.001 0.000 0.194 32 E C 1.846 178.495 176.600 0.081 0.000 0.996 32 E CA 0.465 56.910 56.400 0.075 0.000 0.869 32 E CB 0.068 29.797 29.700 0.050 0.000 0.835 32 E HN 0.559 nan 8.360 nan 0.000 0.493 33 L N 0.700 121.990 121.223 0.112 0.000 1.989 33 L HA -0.058 4.281 4.340 -0.001 0.000 0.211 33 L C 1.866 178.776 176.870 0.067 0.000 1.071 33 L CA 2.317 57.218 54.840 0.102 0.000 0.749 33 L CB -0.823 41.317 42.059 0.136 0.000 0.890 33 L HN 0.112 nan 8.230 nan 0.000 0.431 34 G N -0.787 108.051 108.800 0.063 0.000 3.181 34 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.219 34 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.219 34 G C 0.730 175.662 174.900 0.052 0.000 1.182 34 G CA -0.353 44.776 45.100 0.049 0.000 0.791 34 G HN 0.340 nan 8.290 nan 0.000 0.537 35 R N 0.819 121.352 120.500 0.054 0.000 2.583 35 R HA -0.060 4.279 4.340 -0.001 0.000 0.274 35 R C 0.259 176.585 176.300 0.044 0.000 0.998 35 R CA 0.157 56.286 56.100 0.049 0.000 1.081 35 R CB 0.047 30.374 30.300 0.045 0.000 0.940 35 R HN 0.207 nan 8.270 nan 0.000 0.413 36 N N 1.726 120.452 118.700 0.043 0.000 2.725 36 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 36 N C -1.408 174.130 175.510 0.045 0.000 1.103 36 N CA 1.306 54.381 53.050 0.042 0.000 0.707 36 N CB -0.415 38.094 38.487 0.036 0.000 1.043 36 N HN 0.534 nan 8.380 nan 0.000 0.553 37 K N 0.504 120.934 120.400 0.049 0.000 2.292 37 K HA 0.483 4.802 4.320 -0.001 0.000 0.257 37 K C -0.019 176.619 176.600 0.062 0.000 0.940 37 K CA -0.285 56.034 56.287 0.053 0.000 0.811 37 K CB 1.762 34.291 32.500 0.049 0.000 1.120 37 K HN -0.104 nan 8.250 nan 0.000 0.428 38 T N 2.655 117.251 114.554 0.071 0.000 2.779 38 T HA 0.359 4.708 4.350 -0.001 0.000 0.280 38 T C -0.518 174.240 174.700 0.096 0.000 0.987 38 T CA -0.639 61.510 62.100 0.082 0.000 0.966 38 T CB 0.917 69.836 68.868 0.086 0.000 0.933 38 T HN 0.310 nan 8.240 nan 0.000 0.442 39 L N 4.576 125.862 121.223 0.104 0.000 2.295 39 L HA 0.747 5.086 4.340 -0.001 0.000 0.285 39 L C -1.173 175.768 176.870 0.118 0.000 1.035 39 L CA -0.834 54.084 54.840 0.131 0.000 0.806 39 L CB 0.993 43.146 42.059 0.157 0.000 1.214 39 L HN 0.535 nan 8.230 nan 0.000 0.426 40 L N 6.089 127.374 121.223 0.103 0.000 2.294 40 L HA 0.579 4.918 4.340 -0.001 0.000 0.283 40 L C -0.934 175.946 176.870 0.016 0.000 1.015 40 L CA -0.201 54.686 54.840 0.078 0.000 0.831 40 L CB 1.215 43.328 42.059 0.091 0.000 1.217 40 L HN 0.708 nan 8.230 nan 0.000 0.420 41 M N 6.578 126.199 119.600 0.035 0.000 2.088 41 M HA 0.466 4.945 4.480 -0.001 0.000 0.346 41 M C -0.865 175.389 176.300 -0.076 0.000 1.111 41 M CA -0.043 55.226 55.300 -0.052 0.000 1.017 41 M CB 1.146 33.828 32.600 0.137 0.000 1.568 41 M HN 0.457 nan 8.290 nan 0.000 0.445 42 I N 3.373 123.772 120.570 -0.285 0.000 2.378 42 I HA 0.427 4.596 4.170 -0.001 0.000 0.291 42 I C -1.138 174.723 176.117 -0.425 0.000 0.992 42 I CA -0.454 60.713 61.300 -0.221 0.000 1.154 42 I CB 1.178 39.092 38.000 -0.142 0.000 1.315 42 I HN 0.503 nan 8.210 nan 0.000 0.448 43 F N 5.338 125.191 119.950 -0.162 0.000 2.427 43 F HA 0.388 4.914 4.527 -0.001 0.000 0.348 43 F C 0.317 175.991 175.800 -0.209 0.000 1.125 43 F CA -0.346 57.576 58.000 -0.130 0.000 0.989 43 F CB 1.139 40.069 39.000 -0.117 0.000 1.165 43 F HN 0.335 nan 8.300 nan 0.000 0.442 44 F N 1.056 120.990 119.950 -0.027 0.000 2.749 44 F HA 0.222 4.748 4.527 -0.002 0.000 0.300 44 F C 0.357 176.080 175.800 -0.128 0.000 1.103 44 F CA -0.115 57.855 58.000 -0.049 0.000 1.342 44 F CB -0.033 38.935 39.000 -0.054 0.000 1.098 44 F HN 0.353 nan 8.300 nan 0.000 0.586 45 N N -2.090 116.585 118.700 -0.041 0.000 2.697 45 N HA 0.347 5.087 4.740 -0.001 0.000 0.272 45 N C -0.780 174.608 175.510 -0.203 0.000 1.381 45 N CA -0.695 52.157 53.050 -0.330 0.000 0.797 45 N CB 1.128 38.942 38.487 -1.121 0.000 1.523 45 N HN -0.321 nan 8.380 nan 0.000 0.518 46 S N -0.158 115.387 115.700 -0.258 0.000 2.589 46 S HA 0.566 5.036 4.470 -0.001 0.000 0.265 46 S C -0.306 174.249 174.600 -0.076 0.000 1.342 46 S CA -0.256 57.855 58.200 -0.148 0.000 1.005 46 S CB 0.533 63.675 63.200 -0.097 0.000 0.909 46 S HN 0.510 nan 8.310 nan 0.000 0.555 47 S N 0.370 116.012 115.700 -0.097 0.000 2.604 47 S HA 0.340 4.809 4.470 -0.001 0.000 0.296 47 S C -0.391 174.161 174.600 -0.080 0.000 1.097 47 S CA -0.758 57.432 58.200 -0.015 0.000 0.883 47 S CB 0.427 63.697 63.200 0.115 0.000 1.081 47 S HN 0.624 nan 8.310 nan 0.000 0.448 48 L N 3.645 124.871 121.223 0.005 0.000 2.590 48 L HA 0.405 4.744 4.340 -0.001 0.000 0.181 48 L C 2.264 179.150 176.870 0.027 0.000 1.134 48 L CA 0.126 54.959 54.840 -0.010 0.000 0.850 48 L CB -0.301 41.761 42.059 0.005 0.000 1.172 48 L HN 0.796 nan 8.230 nan 0.000 0.498 49 R N -0.308 120.232 120.500 0.067 0.000 2.088 49 R HA -0.152 4.187 4.340 -0.001 0.000 0.232 49 R C 2.038 178.410 176.300 0.120 0.000 1.136 49 R CA 2.474 58.621 56.100 0.079 0.000 0.926 49 R CB -0.799 29.551 30.300 0.084 0.000 0.837 49 R HN 0.344 nan 8.270 nan 0.000 0.429 50 T N 0.674 115.347 114.554 0.197 0.000 2.720 50 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 50 T C 1.745 176.631 174.700 0.310 0.000 1.037 50 T CA 1.693 63.961 62.100 0.279 0.000 1.144 50 T CB -0.266 68.831 68.868 0.382 0.000 0.864 50 T HN 0.314 nan 8.240 nan 0.000 0.444 51 R N 0.253 120.906 120.500 0.255 0.000 2.080 51 R HA -0.111 4.228 4.340 -0.001 0.000 0.236 51 R C 2.176 178.534 176.300 0.097 0.000 1.137 51 R CA 1.452 57.626 56.100 0.125 0.000 0.943 51 R CB -0.433 29.708 30.300 -0.266 0.000 0.846 51 R HN 0.219 nan 8.270 nan 0.000 0.431 52 L N 0.853 122.106 121.223 0.050 0.000 2.023 52 L HA -0.103 4.236 4.340 -0.001 0.000 0.205 52 L C 2.745 179.646 176.870 0.052 0.000 1.073 52 L CA 2.207 57.069 54.840 0.037 0.000 0.745 52 L CB -1.035 41.033 42.059 0.016 0.000 0.900 52 L HN 0.416 nan 8.230 nan 0.000 0.435 53 S N -2.035 113.698 115.700 0.054 0.000 2.383 53 S HA -0.225 4.244 4.470 -0.001 0.000 0.229 53 S C 1.905 176.526 174.600 0.034 0.000 1.030 53 S CA 1.891 60.108 58.200 0.029 0.000 1.002 53 S CB -1.032 62.180 63.200 0.019 0.000 0.829 53 S HN 0.468 nan 8.310 nan 0.000 0.467 54 T N 2.134 116.744 114.554 0.095 0.000 2.904 54 T HA -0.028 4.322 4.350 -0.001 0.000 0.267 54 T C 2.003 176.759 174.700 0.094 0.000 1.059 54 T CA 1.423 63.589 62.100 0.109 0.000 1.137 54 T CB -0.305 68.706 68.868 0.238 0.000 0.879 54 T HN 0.572 nan 8.240 nan 0.000 0.467 55 Q N 0.656 120.516 119.800 0.100 0.000 2.046 55 Q HA -0.073 4.266 4.340 -0.001 0.000 0.200 55 Q C 2.392 178.421 176.000 0.048 0.000 0.975 55 Q CA 1.128 56.981 55.803 0.083 0.000 0.836 55 Q CB -0.178 28.606 28.738 0.077 0.000 0.896 55 Q HN 0.221 nan 8.270 nan 0.000 0.428 56 K N 1.383 121.801 120.400 0.030 0.000 2.032 56 K HA -0.169 4.150 4.320 -0.001 0.000 0.209 56 K C 1.878 178.453 176.600 -0.042 0.000 1.048 56 K CA 1.658 57.949 56.287 0.006 0.000 0.927 56 K CB -0.659 31.837 32.500 -0.006 0.000 0.712 56 K HN 0.190 nan 8.250 nan 0.000 0.441 57 A N 0.611 123.395 122.820 -0.061 0.000 1.873 57 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 57 A C 2.430 179.962 177.584 -0.087 0.000 1.193 57 A CA 2.621 54.591 52.037 -0.111 0.000 0.629 57 A CB -1.353 17.572 19.000 -0.125 0.000 0.826 57 A HN 0.475 nan 8.150 nan 0.000 0.447 58 A N -0.575 122.226 122.820 -0.032 0.000 1.940 58 A HA -0.063 4.256 4.320 -0.001 0.000 0.219 58 A C 2.170 179.765 177.584 0.018 0.000 1.176 58 A CA 1.588 53.626 52.037 0.001 0.000 0.631 58 A CB -0.589 18.440 19.000 0.049 0.000 0.814 58 A HN 0.502 nan 8.150 nan 0.000 0.446 59 L N -0.386 120.854 121.223 0.030 0.000 2.093 59 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 59 L C 2.044 178.969 176.870 0.093 0.000 1.085 59 L CA 0.898 55.787 54.840 0.082 0.000 0.755 59 L CB -0.613 41.514 42.059 0.114 0.000 0.904 59 L HN 0.350 nan 8.230 nan 0.000 0.435 60 N N 0.428 119.079 118.700 -0.081 0.000 2.289 60 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 60 N C 1.498 176.970 175.510 -0.063 0.000 1.016 60 N CA 1.165 54.023 53.050 -0.320 0.000 0.872 60 N CB -0.111 38.088 38.487 -0.480 0.000 0.973 60 N HN 0.361 nan 8.380 nan 0.000 0.433 61 L N -0.406 120.813 121.223 -0.007 0.000 2.685 61 L HA 0.253 4.592 4.340 -0.001 0.000 0.233 61 L C 1.037 177.954 176.870 0.077 0.000 1.173 61 L CA -0.176 54.690 54.840 0.043 0.000 0.961 61 L CB -0.258 41.801 42.059 0.000 0.000 1.217 61 L HN 0.088 nan 8.230 nan 0.000 0.478 62 G N 0.423 109.286 108.800 0.105 0.000 2.203 62 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.263 62 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.263 62 G C 0.385 175.330 174.900 0.074 0.000 1.012 62 G CA 0.412 45.573 45.100 0.101 0.000 0.749 62 G HN 0.313 nan 8.290 nan 0.000 0.512 63 M N -0.588 119.051 119.600 0.065 0.000 2.159 63 M HA 0.272 4.751 4.480 -0.001 0.000 0.293 63 M C 0.799 177.136 176.300 0.063 0.000 1.186 63 M CA -0.129 55.207 55.300 0.060 0.000 1.073 63 M CB 0.497 33.130 32.600 0.055 0.000 1.419 63 M HN 0.224 nan 8.290 nan 0.000 0.490 64 N N -0.668 118.070 118.700 0.063 0.000 2.443 64 N HA 0.530 5.269 4.740 -0.001 0.000 0.295 64 N C -1.639 173.913 175.510 0.071 0.000 1.076 64 N CA -0.653 52.434 53.050 0.062 0.000 0.919 64 N CB 1.903 40.425 38.487 0.058 0.000 1.176 64 N HN 0.196 nan 8.380 nan 0.000 0.487 65 V N 2.939 122.894 119.914 0.069 0.000 2.588 65 V HA 0.487 4.607 4.120 -0.001 0.000 0.304 65 V C -0.403 175.735 176.094 0.073 0.000 1.042 65 V CA -0.634 61.714 62.300 0.080 0.000 0.877 65 V CB 1.623 33.496 31.823 0.083 0.000 0.996 65 V HN 0.571 nan 8.190 nan 0.000 0.425 66 I N 4.488 125.107 120.570 0.082 0.000 2.439 66 I HA 0.433 4.602 4.170 -0.001 0.000 0.285 66 I C -0.739 175.431 176.117 0.088 0.000 1.021 66 I CA -0.760 60.584 61.300 0.072 0.000 1.091 66 I CB 2.116 40.158 38.000 0.071 0.000 1.242 66 I HN 0.287 nan 8.210 nan 0.000 0.439 67 V N 6.963 126.928 119.914 0.085 0.000 2.370 67 V HA 0.360 4.479 4.120 -0.001 0.000 0.279 67 V C -0.137 176.010 176.094 0.089 0.000 1.029 67 V CA -0.522 61.852 62.300 0.123 0.000 0.870 67 V CB 1.920 33.810 31.823 0.112 0.000 0.984 67 V HN 0.456 nan 8.190 nan 0.000 0.451 68 L N 4.923 126.214 121.223 0.113 0.000 2.325 68 L HA 0.600 4.939 4.340 -0.001 0.000 0.281 68 L C -0.851 176.056 176.870 0.062 0.000 1.004 68 L CA -0.077 54.795 54.840 0.054 0.000 0.823 68 L CB 1.831 43.910 42.059 0.034 0.000 1.236 68 L HN 0.612 nan 8.230 nan 0.000 0.415 69 D N 6.822 127.220 120.400 -0.003 0.000 2.454 69 D HA 0.332 4.971 4.640 -0.001 0.000 0.225 69 D C 0.645 176.879 176.300 -0.111 0.000 1.081 69 D CA -0.252 53.727 54.000 -0.035 0.000 0.864 69 D CB 1.581 42.339 40.800 -0.070 0.000 1.040 69 D HN 0.479 nan 8.370 nan 0.000 0.517 70 I N 1.966 122.417 120.570 -0.199 0.000 3.292 70 I HA -0.176 3.993 4.170 -0.001 0.000 0.279 70 I C 1.526 177.546 176.117 -0.162 0.000 1.268 70 I CA 0.057 61.219 61.300 -0.230 0.000 1.342 70 I CB 0.263 37.993 38.000 -0.450 0.000 1.366 70 I HN 0.469 nan 8.210 nan 0.000 0.615 71 N N 0.776 119.406 118.700 -0.116 0.000 2.319 71 N HA -0.248 4.491 4.740 -0.001 0.000 0.215 71 N C 1.058 176.513 175.510 -0.093 0.000 1.091 71 N CA 1.928 54.933 53.050 -0.074 0.000 2.762 71 N CB -0.777 37.678 38.487 -0.054 0.000 0.823 71 N HN 0.667 nan 8.380 nan 0.000 0.453 72 Q N 0.055 119.790 119.800 -0.108 0.000 1.879 72 Q HA 0.146 4.485 4.340 -0.001 0.000 0.214 72 Q C 2.248 178.158 176.000 -0.150 0.000 0.973 72 Q CA 1.562 57.298 55.803 -0.111 0.000 0.856 72 Q CB -0.446 28.232 28.738 -0.100 0.000 0.907 72 Q HN 0.504 nan 8.270 nan 0.000 0.436 73 G N 0.120 108.826 108.800 -0.156 0.000 2.551 73 G HA2 0.221 4.180 3.960 -0.001 0.000 0.216 73 G HA3 0.221 4.180 3.960 -0.001 0.000 0.216 73 G C 0.401 175.117 174.900 -0.306 0.000 1.137 73 G CA 0.596 45.576 45.100 -0.199 0.000 0.798 73 G HN 0.375 nan 8.290 nan 0.000 0.536 74 A N -0.622 122.032 122.820 -0.278 0.000 2.420 74 A HA 0.703 5.022 4.320 -0.001 0.000 0.291 74 A C -1.085 176.253 177.584 -0.410 0.000 1.228 74 A CA -0.929 50.892 52.037 -0.359 0.000 0.933 74 A CB 0.477 19.396 19.000 -0.134 0.000 1.428 74 A HN 0.259 nan 8.150 nan 0.000 0.493 75 W N 0.565 121.863 121.300 -0.002 0.000 2.376 75 W HA 0.499 5.159 4.660 -0.001 0.000 0.322 75 W C 0.254 176.776 176.519 0.006 0.000 1.160 75 W CA -0.473 56.875 57.345 0.005 0.000 1.218 75 W CB 0.734 30.203 29.460 0.016 0.000 1.205 75 W HN 0.477 nan 8.180 nan 0.000 0.559 76 K N 2.716 123.256 120.400 0.233 0.000 2.485 76 K HA 0.125 4.444 4.320 -0.001 0.000 0.277 76 K C -0.364 176.327 176.600 0.151 0.000 0.990 76 K CA -0.033 56.342 56.287 0.146 0.000 0.994 76 K CB 0.319 32.890 32.500 0.118 0.000 0.906 76 K HN 0.336 nan 8.250 nan 0.000 0.488 77 L N 2.498 123.799 121.223 0.129 0.000 2.309 77 L HA 0.224 4.563 4.340 -0.001 0.000 0.282 77 L C 0.109 176.990 176.870 0.017 0.000 1.036 77 L CA -0.827 54.072 54.840 0.097 0.000 0.806 77 L CB 1.312 43.468 42.059 0.161 0.000 1.220 77 L HN 0.551 nan 8.230 nan 0.000 0.429 78 E N 1.189 121.330 120.200 -0.099 0.000 2.194 78 E HA 0.083 4.433 4.350 -0.001 0.000 0.284 78 E C 0.500 176.824 176.600 -0.460 0.000 1.035 78 E CA -0.024 56.258 56.400 -0.197 0.000 0.836 78 E CB 1.580 31.198 29.700 -0.137 0.000 1.070 78 E HN 0.553 nan 8.360 nan 0.000 0.401 79 T N 2.613 117.037 114.554 -0.216 0.000 3.009 79 T HA 0.010 4.360 4.350 -0.001 0.000 0.258 79 T C 0.323 174.992 174.700 -0.052 0.000 1.063 79 T CA 0.389 62.407 62.100 -0.138 0.000 1.139 79 T CB -0.050 68.825 68.868 0.012 0.000 0.890 79 T HN 0.551 nan 8.240 nan 0.000 0.471 80 E N 1.405 121.600 120.200 -0.009 0.000 2.331 80 E HA 0.246 4.596 4.350 -0.001 0.000 0.272 80 E C -0.151 176.637 176.600 0.313 0.000 1.036 80 E CA -0.655 55.811 56.400 0.110 0.000 0.864 80 E CB 0.726 30.453 29.700 0.045 0.000 1.035 80 E HN 0.242 nan 8.360 nan 0.000 0.408 81 R N 2.231 122.880 120.500 0.248 0.000 2.457 81 R HA 0.352 4.691 4.340 -0.001 0.000 0.284 81 R C 0.445 176.790 176.300 0.074 0.000 1.024 81 R CA 0.776 56.978 56.100 0.169 0.000 1.025 81 R CB 0.841 31.185 30.300 0.072 0.000 1.063 81 R HN 0.799 nan 8.270 nan 0.000 0.493 82 G N 1.627 110.436 108.800 0.014 0.000 2.159 82 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.256 82 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.256 82 G C -0.158 174.757 174.900 0.024 0.000 0.977 82 G CA 0.213 45.317 45.100 0.006 0.000 0.652 82 G HN 0.465 nan 8.290 nan 0.000 0.531 83 V N 1.067 121.014 119.914 0.054 0.000 3.036 83 V HA 0.535 4.654 4.120 -0.001 0.000 0.308 83 V C 1.192 177.311 176.094 0.042 0.000 1.070 83 V CA -0.677 61.654 62.300 0.051 0.000 1.056 83 V CB 1.763 33.627 31.823 0.069 0.000 1.084 83 V HN 0.256 nan 8.190 nan 0.000 0.471 84 I N 2.956 123.544 120.570 0.030 0.000 2.291 84 I HA 0.217 4.386 4.170 -0.001 0.000 0.292 84 I C 0.533 176.668 176.117 0.030 0.000 1.064 84 I CA 0.028 61.341 61.300 0.022 0.000 1.269 84 I CB 0.817 38.825 38.000 0.013 0.000 1.418 84 I HN 0.563 nan 8.210 nan 0.000 0.485 85 M N 6.105 125.727 119.600 0.037 0.000 3.698 85 M HA -0.024 4.456 4.480 -0.001 0.000 0.183 85 M C -0.132 176.180 176.300 0.020 0.000 1.633 85 M CA 0.251 55.574 55.300 0.039 0.000 1.740 85 M CB -0.849 31.782 32.600 0.053 0.000 1.191 85 M HN 0.453 nan 8.290 nan 0.000 0.535 86 D N -0.714 119.697 120.400 0.018 0.000 3.058 86 D HA 0.404 5.043 4.640 -0.001 0.000 0.272 86 D C 0.439 176.748 176.300 0.016 0.000 1.350 86 D CA -0.287 53.720 54.000 0.012 0.000 0.863 86 D CB 0.285 41.090 40.800 0.009 0.000 1.064 86 D HN 0.417 nan 8.370 nan 0.000 0.488 87 G N -0.165 108.647 108.800 0.021 0.000 3.008 87 G HA2 0.089 4.048 3.960 -0.001 0.000 0.148 87 G HA3 0.089 4.048 3.960 -0.001 0.000 0.148 87 G C 0.198 175.118 174.900 0.034 0.000 1.184 87 G CA -0.176 44.939 45.100 0.025 0.000 1.087 87 G HN 0.067 nan 8.290 nan 0.000 0.602 88 D N 0.182 120.605 120.400 0.038 0.000 2.170 88 D HA -0.063 4.576 4.640 -0.001 0.000 0.193 88 D C 0.600 176.938 176.300 0.064 0.000 1.004 88 D CA 1.162 55.191 54.000 0.049 0.000 0.860 88 D CB 0.063 40.889 40.800 0.044 0.000 0.931 88 D HN 0.078 nan 8.370 nan 0.000 0.448 89 K N -0.356 120.078 120.400 0.056 0.000 2.248 89 K HA 0.268 4.587 4.320 -0.001 0.000 0.281 89 K C -1.834 174.797 176.600 0.052 0.000 1.054 89 K CA -1.630 54.696 56.287 0.066 0.000 0.903 89 K CB 1.666 34.194 32.500 0.046 0.000 1.077 89 K HN 0.023 nan 8.250 nan 0.000 0.474 90 P HA 0.023 nan 4.420 nan 0.000 0.234 90 P C -0.626 176.632 177.300 -0.070 0.000 1.175 90 P CA 0.291 63.369 63.100 -0.036 0.000 0.801 90 P CB 0.625 32.281 31.700 -0.073 0.000 0.891 91 E N -0.970 119.245 120.200 0.024 0.000 2.343 91 E HA 0.240 4.589 4.350 -0.001 0.000 0.270 91 E C -1.145 175.509 176.600 0.089 0.000 0.895 91 E CA -0.835 55.591 56.400 0.043 0.000 0.767 91 E CB 1.245 30.994 29.700 0.080 0.000 1.248 91 E HN -0.047 nan 8.360 nan 0.000 0.440 92 H N 3.930 123.016 119.070 0.026 0.000 2.463 92 H HA 0.154 4.710 4.556 -0.001 0.000 0.332 92 H C 0.772 176.126 175.328 0.044 0.000 1.127 92 H CA -0.436 55.633 56.048 0.036 0.000 1.238 92 H CB 1.876 31.644 29.762 0.010 0.000 1.478 92 H HN 0.603 nan 8.280 nan 0.000 0.499 93 L N 4.806 125.982 121.223 -0.078 0.000 2.081 93 L HA -0.188 4.151 4.340 -0.001 0.000 0.212 93 L C 2.053 179.017 176.870 0.157 0.000 1.080 93 L CA 1.491 56.368 54.840 0.063 0.000 0.754 93 L CB -0.619 41.445 42.059 0.008 0.000 0.893 93 L HN 0.726 nan 8.230 nan 0.000 0.433 94 L N -0.790 120.682 121.223 0.415 0.000 2.261 94 L HA -0.172 4.168 4.340 -0.001 0.000 0.216 94 L C 2.309 179.190 176.870 0.019 0.000 1.114 94 L CA 0.931 55.854 54.840 0.138 0.000 0.777 94 L CB -0.564 41.489 42.059 -0.009 0.000 0.910 94 L HN 0.384 nan 8.230 nan 0.000 0.440 95 E N -0.283 119.955 120.200 0.064 0.000 2.162 95 E HA 0.042 4.391 4.350 -0.001 0.000 0.193 95 E C 2.309 178.919 176.600 0.017 0.000 0.953 95 E CA 0.957 57.365 56.400 0.014 0.000 0.849 95 E CB -0.365 29.350 29.700 0.026 0.000 0.810 95 E HN 0.310 nan 8.360 nan 0.000 0.470 96 A N 2.331 125.180 122.820 0.048 0.000 1.873 96 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 96 A C 2.385 179.959 177.584 -0.016 0.000 1.193 96 A CA 1.617 53.685 52.037 0.051 0.000 0.629 96 A CB -0.935 18.119 19.000 0.091 0.000 0.826 96 A HN 0.172 nan 8.150 nan 0.000 0.447 97 I N -0.076 120.419 120.570 -0.127 0.000 2.099 97 I HA -0.211 3.958 4.170 -0.001 0.000 0.239 97 I C -0.425 175.617 176.117 -0.124 0.000 1.066 97 I CA 1.871 63.002 61.300 -0.282 0.000 1.324 97 I CB -1.448 36.261 38.000 -0.485 0.000 1.037 97 I HN 0.218 nan 8.210 nan 0.000 0.401 98 P HA -0.141 nan 4.420 nan 0.000 0.215 98 P C 1.973 179.215 177.300 -0.097 0.000 1.157 98 P CA 1.324 64.386 63.100 -0.062 0.000 0.874 98 P CB -0.018 31.647 31.700 -0.059 0.000 0.790 99 V N -0.885 118.980 119.914 -0.081 0.000 2.287 99 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 99 V C 2.392 178.371 176.094 -0.192 0.000 1.053 99 V CA 2.124 64.354 62.300 -0.117 0.000 1.027 99 V CB -1.265 30.569 31.823 0.018 0.000 0.646 99 V HN 0.105 nan 8.190 nan 0.000 0.447 100 M N 0.469 120.050 119.600 -0.032 0.000 2.159 100 M HA -0.086 4.393 4.480 -0.001 0.000 0.263 100 M C 2.280 178.565 176.300 -0.026 0.000 1.063 100 M CA 2.078 57.409 55.300 0.051 0.000 1.110 100 M CB -0.939 31.743 32.600 0.136 0.000 1.374 100 M HN 0.471 nan 8.290 nan 0.000 0.411 101 G N -0.576 108.191 108.800 -0.056 0.000 2.448 101 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.219 101 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.219 101 G C 1.449 176.267 174.900 -0.135 0.000 1.127 101 G CA 0.798 45.870 45.100 -0.047 0.000 0.766 101 G HN 0.479 nan 8.290 nan 0.000 0.552 102 C N -0.577 118.519 119.300 -0.339 0.000 2.419 102 C HA 0.025 4.485 4.460 -0.001 0.000 0.281 102 C C 1.808 176.559 174.990 -0.400 0.000 1.336 102 C CA 0.356 59.086 59.018 -0.481 0.000 1.770 102 C CB -1.018 26.233 27.740 -0.815 0.000 1.929 102 C HN 0.625 nan 8.230 nan 0.000 0.509 103 Y N -0.427 119.901 120.300 0.045 0.000 2.555 103 Y HA 0.298 4.847 4.550 -0.001 0.000 0.259 103 Y C 1.119 177.047 175.900 0.047 0.000 1.179 103 Y CA -0.803 57.323 58.100 0.043 0.000 1.230 103 Y CB -0.242 38.243 38.460 0.043 0.000 1.146 103 Y HN 0.476 nan 8.280 nan 0.000 0.526 104 C N -3.216 116.163 119.300 0.132 0.000 3.318 104 C HA 0.490 4.949 4.460 -0.001 0.000 0.329 104 C C 0.462 175.500 174.990 0.080 0.000 1.449 104 C CA -0.694 58.391 59.018 0.112 0.000 1.397 104 C CB 1.875 29.684 27.740 0.115 0.000 1.810 104 C HN 0.252 nan 8.230 nan 0.000 0.449 105 D N -0.093 120.356 120.400 0.081 0.000 2.463 105 D HA 0.318 4.957 4.640 -0.001 0.000 0.237 105 D C 0.141 176.490 176.300 0.081 0.000 1.013 105 D CA 1.083 55.125 54.000 0.070 0.000 0.910 105 D CB 0.688 41.527 40.800 0.064 0.000 1.080 105 D HN 0.575 nan 8.370 nan 0.000 0.498 106 I N 1.208 121.842 120.570 0.105 0.000 2.647 106 I HA 0.360 4.529 4.170 -0.001 0.000 0.295 106 I C -0.740 175.456 176.117 0.131 0.000 1.078 106 I CA -0.731 60.654 61.300 0.142 0.000 1.048 106 I CB 3.133 41.248 38.000 0.191 0.000 1.239 106 I HN -0.312 nan 8.210 nan 0.000 0.421 107 I N 3.137 123.758 120.570 0.085 0.000 2.509 107 I HA 0.553 4.722 4.170 -0.001 0.000 0.293 107 I C 0.087 175.934 176.117 -0.451 0.000 1.020 107 I CA -0.490 60.771 61.300 -0.065 0.000 1.088 107 I CB 2.205 40.210 38.000 0.009 0.000 1.267 107 I HN 0.651 nan 8.210 nan 0.000 0.430 108 G N 5.311 113.682 108.800 -0.715 0.000 2.478 108 G HA2 0.658 4.618 3.960 -0.001 0.000 0.317 108 G HA3 0.658 4.618 3.960 -0.001 0.000 0.317 108 G C -1.122 173.287 174.900 -0.818 0.000 1.259 108 G CA -0.329 43.904 45.100 -1.444 0.000 0.933 108 G HN 0.332 nan 8.290 nan 0.000 0.478 109 V N 1.587 121.049 119.914 -0.753 0.000 2.735 109 V HA 0.667 4.786 4.120 -0.001 0.000 0.310 109 V C -0.097 175.707 176.094 -0.483 0.000 1.061 109 V CA -1.153 60.765 62.300 -0.636 0.000 0.913 109 V CB 2.046 33.374 31.823 -0.825 0.000 1.005 109 V HN 0.849 nan 8.190 nan 0.000 0.428 110 R N 1.942 122.206 120.500 -0.393 0.000 2.451 110 R HA 0.678 5.017 4.340 -0.001 0.000 0.307 110 R C -0.959 175.314 176.300 -0.045 0.000 0.965 110 R CA -0.075 55.897 56.100 -0.214 0.000 0.865 110 R CB 1.576 31.740 30.300 -0.228 0.000 1.174 110 R HN 0.782 nan 8.270 nan 0.000 0.455 111 S N 5.804 121.477 115.700 -0.045 0.000 2.461 111 S HA 0.347 4.816 4.470 -0.001 0.000 0.216 111 S C -0.867 173.785 174.600 0.087 0.000 1.201 111 S CA -0.666 57.486 58.200 -0.079 0.000 1.171 111 S CB 0.047 63.024 63.200 -0.371 0.000 1.169 111 S HN 0.447 nan 8.310 nan 0.000 0.456 112 F N 2.745 122.618 119.950 -0.129 0.000 2.589 112 F HA 0.347 4.873 4.527 -0.001 0.000 0.352 112 F C 1.412 177.111 175.800 -0.168 0.000 1.168 112 F CA -0.639 57.267 58.000 -0.158 0.000 1.353 112 F CB 0.061 38.979 39.000 -0.137 0.000 1.116 112 F HN 0.635 nan 8.300 nan 0.000 0.608 113 A N 4.167 126.934 122.820 -0.089 0.000 2.531 113 A HA 0.134 4.453 4.320 -0.001 0.000 0.236 113 A C 1.286 178.803 177.584 -0.111 0.000 1.062 113 A CA -0.243 51.733 52.037 -0.102 0.000 0.760 113 A CB 0.130 19.009 19.000 -0.201 0.000 0.995 113 A HN 0.837 nan 8.150 nan 0.000 0.501 114 R N 1.256 121.817 120.500 0.101 0.000 2.280 114 R HA 0.166 4.505 4.340 -0.001 0.000 0.195 114 R C -0.295 176.160 176.300 0.258 0.000 0.935 114 R CA 0.258 56.442 56.100 0.139 0.000 1.033 114 R CB -0.151 30.264 30.300 0.191 0.000 0.964 114 R HN 0.856 nan 8.270 nan 0.000 0.489 115 F N 0.625 120.709 119.950 0.224 0.000 3.100 115 F HA -0.326 4.200 4.527 -0.001 0.000 0.284 115 F C 0.755 176.683 175.800 0.213 0.000 0.875 115 F CA 0.222 58.318 58.000 0.160 0.000 1.039 115 F CB -0.847 38.134 39.000 -0.031 0.000 1.111 115 F HN 0.274 nan 8.300 nan 0.000 0.575 116 E N -0.228 120.223 120.200 0.418 0.000 2.389 116 E HA 0.061 4.410 4.350 -0.001 0.000 0.199 116 E C 0.709 177.454 176.600 0.241 0.000 0.978 116 E CA 0.179 56.729 56.400 0.251 0.000 0.912 116 E CB 0.342 30.122 29.700 0.132 0.000 0.907 116 E HN 0.290 nan 8.360 nan 0.000 0.494 117 N N 0.288 119.190 118.700 0.337 0.000 2.839 117 N HA 0.032 4.771 4.740 -0.001 0.000 0.258 117 N C -0.097 175.529 175.510 0.194 0.000 1.150 117 N CA -0.080 53.102 53.050 0.220 0.000 0.957 117 N CB 1.140 39.717 38.487 0.149 0.000 1.560 117 N HN -0.093 nan 8.380 nan 0.000 0.588 118 R N 2.446 122.833 120.500 -0.190 0.000 2.113 118 R HA -0.146 4.193 4.340 -0.001 0.000 0.244 118 R C 1.194 177.462 176.300 -0.054 0.000 1.142 118 R CA 1.893 57.616 56.100 -0.628 0.000 0.953 118 R CB 0.125 29.795 30.300 -1.051 0.000 0.860 118 R HN 0.662 nan 8.270 nan 0.000 0.438 119 E N -0.804 119.394 120.200 -0.003 0.000 2.038 119 E HA -0.263 4.086 4.350 -0.001 0.000 0.195 119 E C 1.821 178.527 176.600 0.175 0.000 1.000 119 E CA 1.650 58.105 56.400 0.090 0.000 0.803 119 E CB -0.295 29.445 29.700 0.066 0.000 0.750 119 E HN 0.397 nan 8.360 nan 0.000 0.448 120 Y N 2.094 122.446 120.300 0.086 0.000 2.151 120 Y HA -0.282 4.267 4.550 -0.002 0.000 0.284 120 Y C 1.876 177.848 175.900 0.120 0.000 1.166 120 Y CA 2.004 60.161 58.100 0.095 0.000 1.163 120 Y CB -0.089 38.429 38.460 0.097 0.000 0.974 120 Y HN 0.040 nan 8.280 nan 0.000 0.511 121 D N -1.174 119.394 120.400 0.279 0.000 2.085 121 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 121 D C 2.014 178.368 176.300 0.091 0.000 0.981 121 D CA 1.657 55.784 54.000 0.212 0.000 0.834 121 D CB -0.788 40.301 40.800 0.481 0.000 0.992 121 D HN 0.377 nan 8.370 nan 0.000 0.457 122 Y N 1.182 121.545 120.300 0.104 0.000 2.421 122 Y HA -0.030 4.519 4.550 -0.001 0.000 0.292 122 Y C 1.866 177.790 175.900 0.041 0.000 1.136 122 Y CA 0.668 58.831 58.100 0.105 0.000 1.255 122 Y CB -0.187 38.363 38.460 0.150 0.000 0.991 122 Y HN -0.022 nan 8.280 nan 0.000 0.552 123 N N 0.466 119.225 118.700 0.099 0.000 2.461 123 N HA -0.079 4.660 4.740 -0.001 0.000 0.188 123 N C -0.197 175.272 175.510 -0.068 0.000 1.134 123 N CA 0.540 53.600 53.050 0.018 0.000 0.878 123 N CB -0.113 38.379 38.487 0.010 0.000 0.972 123 N HN 0.238 nan 8.380 nan 0.000 0.456 124 E N 0.035 120.168 120.200 -0.112 0.000 2.228 124 E HA -0.169 4.181 4.350 -0.001 0.000 0.213 124 E C 0.998 177.469 176.600 -0.215 0.000 1.282 124 E CA 0.062 56.361 56.400 -0.169 0.000 0.707 124 E CB -1.641 27.987 29.700 -0.119 0.000 1.150 124 E HN 0.095 nan 8.360 nan 0.000 0.362 125 V N 0.019 119.709 119.914 -0.373 0.000 2.255 125 V HA -0.297 3.823 4.120 -0.001 0.000 0.247 125 V C 2.411 178.361 176.094 -0.240 0.000 1.051 125 V CA 2.411 64.486 62.300 -0.375 0.000 1.018 125 V CB -0.329 31.057 31.823 -0.729 0.000 0.641 125 V HN 0.429 nan 8.190 nan 0.000 0.445 126 I N -0.571 119.834 120.570 -0.275 0.000 2.113 126 I HA -0.228 3.941 4.170 -0.001 0.000 0.238 126 I C 2.417 178.566 176.117 0.054 0.000 1.070 126 I CA 1.759 63.015 61.300 -0.074 0.000 1.332 126 I CB -0.437 37.481 38.000 -0.137 0.000 1.044 126 I HN 0.287 nan 8.210 nan 0.000 0.402 127 I N 1.405 121.936 120.570 -0.065 0.000 2.315 127 I HA -0.317 3.852 4.170 -0.001 0.000 0.251 127 I C 2.129 178.258 176.117 0.021 0.000 1.125 127 I CA 1.789 63.055 61.300 -0.056 0.000 1.392 127 I CB -0.618 37.304 38.000 -0.131 0.000 1.065 127 I HN 0.230 nan 8.210 nan 0.000 0.424 128 N N 0.105 118.789 118.700 -0.028 0.000 2.216 128 N HA -0.139 4.600 4.740 -0.001 0.000 0.183 128 N C 1.791 177.259 175.510 -0.070 0.000 1.017 128 N CA 1.074 54.096 53.050 -0.047 0.000 0.861 128 N CB -0.172 38.269 38.487 -0.076 0.000 0.986 128 N HN 0.577 nan 8.380 nan 0.000 0.428 129 Q N -0.610 119.161 119.800 -0.049 0.000 2.226 129 Q HA -0.063 4.276 4.340 -0.001 0.000 0.204 129 Q C 1.507 177.411 176.000 -0.160 0.000 0.975 129 Q CA 0.932 56.650 55.803 -0.141 0.000 0.866 129 Q CB -0.092 28.642 28.738 -0.008 0.000 0.915 129 Q HN 0.311 nan 8.270 nan 0.000 0.440 130 F N 0.379 120.273 119.950 -0.093 0.000 2.113 130 F HA -0.163 4.364 4.527 -0.000 0.000 0.297 130 F C 2.061 177.813 175.800 -0.079 0.000 1.103 130 F CA 0.978 58.947 58.000 -0.051 0.000 1.248 130 F CB -0.157 38.816 39.000 -0.046 0.000 0.999 130 F HN 0.009 nan 8.300 nan 0.000 0.475 131 I N -0.518 120.108 120.570 0.092 0.000 2.163 131 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 131 I C 2.353 178.430 176.117 -0.066 0.000 1.085 131 I CA 1.353 62.662 61.300 0.015 0.000 1.347 131 I CB -0.460 37.535 38.000 -0.008 0.000 1.044 131 I HN 0.137 nan 8.210 nan 0.000 0.408 132 Q N -0.216 119.461 119.800 -0.205 0.000 2.079 132 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 132 Q C 1.856 177.686 176.000 -0.284 0.000 0.974 132 Q CA 1.488 57.086 55.803 -0.341 0.000 0.840 132 Q CB -0.016 28.330 28.738 -0.654 0.000 0.898 132 Q HN 0.563 nan 8.270 nan 0.000 0.430 133 H N -2.107 116.943 119.070 -0.033 0.000 2.827 133 H HA 0.287 4.843 4.556 -0.001 0.000 0.269 133 H C 1.800 177.088 175.328 -0.066 0.000 1.031 133 H CA 0.817 56.831 56.048 -0.057 0.000 1.202 133 H CB 0.185 29.898 29.762 -0.082 0.000 1.511 133 H HN 0.262 nan 8.280 nan 0.000 0.517 134 S N 0.308 116.024 115.700 0.027 0.000 2.406 134 S HA 0.014 4.484 4.470 -0.001 0.000 0.228 134 S C 1.963 176.578 174.600 0.025 0.000 1.020 134 S CA 0.954 59.168 58.200 0.025 0.000 0.965 134 S CB -0.359 62.900 63.200 0.098 0.000 0.798 134 S HN 0.539 nan 8.310 nan 0.000 0.488 135 G N 1.259 110.077 108.800 0.031 0.000 2.143 135 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.248 135 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.248 135 G C 0.040 174.956 174.900 0.026 0.000 0.991 135 G CA 0.211 45.324 45.100 0.022 0.000 0.689 135 G HN 0.610 nan 8.290 nan 0.000 0.522 136 R N -0.917 119.609 120.500 0.043 0.000 2.799 136 R HA 0.545 4.884 4.340 -0.001 0.000 0.270 136 R C -3.034 173.307 176.300 0.068 0.000 1.010 136 R CA -2.093 54.039 56.100 0.054 0.000 0.916 136 R CB 0.474 30.812 30.300 0.063 0.000 1.228 136 R HN 0.008 nan 8.270 nan 0.000 0.469 137 P HA 0.183 nan 4.420 nan 0.000 0.271 137 P C -0.691 176.685 177.300 0.126 0.000 1.216 137 P CA -0.241 62.920 63.100 0.100 0.000 0.771 137 P CB 0.665 32.429 31.700 0.106 0.000 0.864 138 V N 4.848 124.835 119.914 0.122 0.000 2.495 138 V HA 0.550 4.670 4.120 -0.001 0.000 0.298 138 V C -0.282 175.911 176.094 0.165 0.000 1.031 138 V CA -0.458 61.890 62.300 0.080 0.000 0.871 138 V CB 0.907 32.754 31.823 0.039 0.000 0.988 138 V HN 0.423 nan 8.190 nan 0.000 0.432 139 F N 2.260 122.251 119.950 0.069 0.000 2.532 139 F HA 0.799 5.325 4.527 -0.001 0.000 0.321 139 F C 0.084 175.922 175.800 0.063 0.000 1.089 139 F CA -1.001 57.086 58.000 0.146 0.000 0.926 139 F CB 1.740 40.875 39.000 0.225 0.000 1.168 139 F HN 0.380 nan 8.300 nan 0.000 0.459 140 S N 3.821 119.666 115.700 0.242 0.000 2.548 140 S HA 0.388 4.857 4.470 -0.001 0.000 0.277 140 S C 0.171 174.875 174.600 0.173 0.000 1.315 140 S CA -0.644 57.587 58.200 0.051 0.000 1.050 140 S CB 0.348 63.547 63.200 -0.001 0.000 0.918 140 S HN 0.828 nan 8.310 nan 0.000 0.497 141 M N 3.364 122.937 119.600 -0.044 0.000 2.576 141 M HA 0.355 4.835 4.480 -0.001 0.000 0.322 141 M C -0.259 175.912 176.300 -0.216 0.000 1.184 141 M CA 0.097 55.398 55.300 0.003 0.000 0.967 141 M CB -0.242 32.258 32.600 -0.166 0.000 1.372 141 M HN 0.888 nan 8.290 nan 0.000 0.509 142 E N 0.509 120.541 120.200 -0.280 0.000 7.511 142 E HA 0.019 4.368 4.350 -0.001 0.000 0.215 142 E C -1.544 174.933 176.600 -0.205 0.000 0.871 142 E CA -0.072 56.061 56.400 -0.444 0.000 1.658 142 E CB -0.226 29.035 29.700 -0.731 0.000 0.896 142 E HN 0.434 nan 8.360 nan 0.000 0.262 143 A N 3.224 125.932 122.820 -0.187 0.000 2.951 143 A HA 0.901 5.220 4.320 -0.001 0.000 0.239 143 A C 1.246 178.721 177.584 -0.182 0.000 1.623 143 A CA 0.401 52.339 52.037 -0.165 0.000 0.868 143 A CB -0.026 18.880 19.000 -0.158 0.000 1.712 143 A HN 1.049 nan 8.150 nan 0.000 0.558 144 A N -1.647 121.065 122.820 -0.180 0.000 1.968 144 A HA 0.112 4.432 4.320 -0.001 0.000 0.217 144 A C 1.834 179.244 177.584 -0.291 0.000 1.169 144 A CA 2.451 54.374 52.037 -0.190 0.000 0.638 144 A CB -0.808 18.115 19.000 -0.129 0.000 0.812 144 A HN 1.366 nan 8.150 nan 0.000 0.446 145 T N -4.574 109.775 114.554 -0.341 0.000 3.004 145 T HA 0.432 4.781 4.350 -0.001 0.000 0.266 145 T C 0.611 175.053 174.700 -0.430 0.000 0.986 145 T CA -0.422 61.389 62.100 -0.482 0.000 0.902 145 T CB 0.234 68.750 68.868 -0.586 0.000 1.118 145 T HN 0.351 nan 8.240 nan 0.000 0.522 146 R N -0.332 120.018 120.500 -0.251 0.000 2.831 146 R HA 0.563 4.902 4.340 -0.001 0.000 0.266 146 R C -1.585 174.685 176.300 -0.050 0.000 1.051 146 R CA -0.865 55.144 56.100 -0.151 0.000 0.943 146 R CB 1.112 31.386 30.300 -0.045 0.000 1.228 146 R HN 0.147 nan 8.270 nan 0.000 0.467 147 H N 1.646 120.648 119.070 -0.113 0.000 2.927 147 H HA 0.148 4.703 4.556 -0.001 0.000 0.213 147 H C -2.228 173.054 175.328 -0.077 0.000 1.363 147 H CA -2.042 53.959 56.048 -0.080 0.000 1.369 147 H CB 0.546 30.255 29.762 -0.089 0.000 2.040 147 H HN 0.326 nan 8.280 nan 0.000 0.544 148 P HA -0.212 nan 4.420 nan 0.000 0.216 148 P C 1.782 179.091 177.300 0.014 0.000 1.157 148 P CA 0.980 64.051 63.100 -0.049 0.000 0.880 148 P CB 0.731 32.194 31.700 -0.395 0.000 0.791 149 L N -0.921 120.491 121.223 0.314 0.000 2.051 149 L HA -0.242 4.097 4.340 -0.001 0.000 0.214 149 L C 3.098 179.896 176.870 -0.121 0.000 1.076 149 L CA 1.852 56.850 54.840 0.263 0.000 0.758 149 L CB -0.929 41.324 42.059 0.322 0.000 0.890 149 L HN 0.079 nan 8.230 nan 0.000 0.433 150 Q N -0.255 119.283 119.800 -0.435 0.000 2.020 150 Q HA -0.134 4.205 4.340 -0.001 0.000 0.198 150 Q C 2.270 178.025 176.000 -0.408 0.000 0.974 150 Q CA 2.263 57.738 55.803 -0.548 0.000 0.829 150 Q CB -0.230 27.908 28.738 -0.999 0.000 0.894 150 Q HN 0.309 nan 8.270 nan 0.000 0.433 151 S N 0.451 115.844 115.700 -0.512 0.000 2.359 151 S HA -0.135 4.334 4.470 -0.001 0.000 0.224 151 S C 1.499 175.593 174.600 -0.843 0.000 1.035 151 S CA 1.185 58.983 58.200 -0.671 0.000 1.018 151 S CB -0.695 61.880 63.200 -1.041 0.000 0.876 151 S HN 0.512 nan 8.310 nan 0.000 0.448 152 F N 2.859 121.978 119.950 -1.385 0.000 2.120 152 F HA -0.186 4.340 4.527 -0.001 0.000 0.300 152 F C 2.382 177.898 175.800 -0.474 0.000 1.095 152 F CA 0.928 58.274 58.000 -1.090 0.000 1.249 152 F CB -1.263 37.360 39.000 -0.628 0.000 0.995 152 F HN 0.183 nan 8.300 nan 0.000 0.480 153 A N 0.072 122.668 122.820 -0.372 0.000 1.898 153 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 153 A C 2.044 179.498 177.584 -0.217 0.000 1.181 153 A CA 1.703 53.526 52.037 -0.357 0.000 0.620 153 A CB -0.935 17.893 19.000 -0.287 0.000 0.819 153 A HN 0.426 nan 8.150 nan 0.000 0.442 154 D N -0.265 120.032 120.400 -0.172 0.000 2.123 154 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 154 D C 1.854 178.119 176.300 -0.058 0.000 0.992 154 D CA 1.395 55.353 54.000 -0.070 0.000 0.833 154 D CB -0.395 40.400 40.800 -0.007 0.000 0.954 154 D HN 0.360 nan 8.370 nan 0.000 0.455 155 L N 1.235 122.418 121.223 -0.066 0.000 1.989 155 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 155 L C 2.286 179.198 176.870 0.071 0.000 1.071 155 L CA 1.369 56.236 54.840 0.044 0.000 0.749 155 L CB -0.662 41.504 42.059 0.178 0.000 0.890 155 L HN -0.028 nan 8.230 nan 0.000 0.431 156 I N -0.526 120.039 120.570 -0.007 0.000 2.194 156 I HA -0.375 3.794 4.170 -0.001 0.000 0.246 156 I C 2.475 178.611 176.117 0.031 0.000 1.093 156 I CA 2.014 63.265 61.300 -0.082 0.000 1.355 156 I CB -0.829 36.947 38.000 -0.374 0.000 1.046 156 I HN 0.563 nan 8.210 nan 0.000 0.413 157 T N -0.741 113.815 114.554 0.003 0.000 2.904 157 T HA -0.041 4.308 4.350 -0.001 0.000 0.267 157 T C 1.816 176.600 174.700 0.141 0.000 1.059 157 T CA 0.807 62.965 62.100 0.096 0.000 1.137 157 T CB -0.438 68.422 68.868 -0.013 0.000 0.879 157 T HN 0.284 nan 8.240 nan 0.000 0.467 158 I N 0.795 121.350 120.570 -0.026 0.000 2.252 158 I HA -0.068 4.101 4.170 -0.001 0.000 0.245 158 I C 3.021 179.121 176.117 -0.028 0.000 1.102 158 I CA 1.173 62.290 61.300 -0.305 0.000 1.385 158 I CB -0.317 37.340 38.000 -0.571 0.000 1.064 158 I HN 0.231 nan 8.210 nan 0.000 0.414 159 E N 0.743 121.029 120.200 0.143 0.000 2.051 159 E HA -0.276 4.073 4.350 -0.001 0.000 0.192 159 E C 1.987 178.731 176.600 0.240 0.000 0.991 159 E CA 1.211 57.749 56.400 0.231 0.000 0.799 159 E CB -0.241 29.674 29.700 0.359 0.000 0.748 159 E HN 0.500 nan 8.360 nan 0.000 0.449 160 E N -0.703 119.721 120.200 0.373 0.000 2.160 160 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 160 E C 1.185 177.854 176.600 0.115 0.000 0.991 160 E CA 1.031 57.621 56.400 0.317 0.000 0.810 160 E CB 0.065 30.031 29.700 0.443 0.000 0.742 160 E HN 0.261 nan 8.360 nan 0.000 0.466 161 Y N 0.336 120.708 120.300 0.120 0.000 2.462 161 Y HA 0.124 4.673 4.550 -0.001 0.000 0.253 161 Y C 0.287 176.388 175.900 0.336 0.000 1.095 161 Y CA -0.151 58.014 58.100 0.108 0.000 1.283 161 Y CB 0.353 38.673 38.460 -0.234 0.000 1.138 161 Y HN -0.121 nan 8.280 nan 0.000 0.522 162 K N 0.552 121.273 120.400 0.536 0.000 2.527 162 K HA -0.035 4.284 4.320 -0.001 0.000 0.278 162 K C 0.255 177.028 176.600 0.287 0.000 0.981 162 K CA 0.194 56.781 56.287 0.500 0.000 1.009 162 K CB 0.721 33.376 32.500 0.257 0.000 0.895 162 K HN -0.149 nan 8.250 nan 0.000 0.493 163 K N 0.455 121.000 120.400 0.241 0.000 2.361 163 K HA 0.044 4.363 4.320 -0.001 0.000 0.194 163 K C -0.016 176.639 176.600 0.092 0.000 1.032 163 K CA 0.647 57.013 56.287 0.133 0.000 1.048 163 K CB 0.646 33.197 32.500 0.085 0.000 0.842 163 K HN 0.958 nan 8.250 nan 0.000 0.526 164 T N -5.237 109.379 114.554 0.103 0.000 2.865 164 T HA 0.640 4.989 4.350 -0.001 0.000 0.294 164 T C 0.975 175.722 174.700 0.078 0.000 1.119 164 T CA -0.443 61.703 62.100 0.076 0.000 1.007 164 T CB 1.667 70.576 68.868 0.068 0.000 1.225 164 T HN -0.155 nan 8.240 nan 0.000 0.515 165 A N 0.896 123.761 122.820 0.075 0.000 1.902 165 A HA 0.127 4.446 4.320 -0.001 0.000 0.217 165 A C 1.313 178.977 177.584 0.133 0.000 1.181 165 A CA 0.841 52.934 52.037 0.094 0.000 0.623 165 A CB -0.475 18.573 19.000 0.081 0.000 0.818 165 A HN 0.779 nan 8.150 nan 0.000 0.443 166 R N 0.157 120.728 120.500 0.118 0.000 2.494 166 R HA 0.300 4.640 4.340 -0.001 0.000 0.284 166 R C -2.875 173.479 176.300 0.090 0.000 1.525 166 R CA -1.669 54.532 56.100 0.168 0.000 1.460 166 R CB 1.142 31.547 30.300 0.175 0.000 1.134 166 R HN 0.340 nan 8.270 nan 0.000 0.592 167 P HA -0.004 nan 4.420 nan 0.000 0.272 167 P C -0.882 176.468 177.300 0.083 0.000 1.240 167 P CA -0.397 62.724 63.100 0.036 0.000 0.791 167 P CB 1.034 32.787 31.700 0.088 0.000 0.978 168 K N 1.200 121.687 120.400 0.145 0.000 2.267 168 K HA 0.331 4.650 4.320 -0.001 0.000 0.282 168 K C -1.108 175.631 176.600 0.231 0.000 1.078 168 K CA -0.571 55.817 56.287 0.168 0.000 0.903 168 K CB 0.275 32.850 32.500 0.124 0.000 1.111 168 K HN 0.173 nan 8.250 nan 0.000 0.475 169 V N 5.289 125.374 119.914 0.286 0.000 2.370 169 V HA 0.265 4.384 4.120 -0.001 0.000 0.283 169 V C -0.466 175.889 176.094 0.435 0.000 1.023 169 V CA -0.889 61.639 62.300 0.381 0.000 0.857 169 V CB 1.550 33.593 31.823 0.366 0.000 0.985 169 V HN 0.483 nan 8.190 nan 0.000 0.443 170 V N 6.340 126.438 119.914 0.306 0.000 2.378 170 V HA 0.423 4.542 4.120 -0.001 0.000 0.288 170 V C 0.006 176.269 176.094 0.282 0.000 1.016 170 V CA -0.407 62.010 62.300 0.195 0.000 0.840 170 V CB 1.567 33.356 31.823 -0.055 0.000 0.994 170 V HN 0.932 nan 8.190 nan 0.000 0.431 171 M N 4.744 124.602 119.600 0.430 0.000 2.108 171 M HA 0.467 4.947 4.480 -0.001 0.000 0.354 171 M C -0.193 176.372 176.300 0.441 0.000 1.229 171 M CA 0.358 55.949 55.300 0.484 0.000 1.081 171 M CB 1.083 34.106 32.600 0.704 0.000 1.606 171 M HN 0.718 nan 8.290 nan 0.000 0.467 172 T N 4.762 119.581 114.554 0.440 0.000 2.856 172 T HA 0.395 4.745 4.350 -0.001 0.000 0.283 172 T C -1.312 173.713 174.700 0.542 0.000 1.008 172 T CA -0.496 61.954 62.100 0.583 0.000 0.997 172 T CB 0.711 70.007 68.868 0.713 0.000 0.992 172 T HN 0.790 nan 8.240 nan 0.000 0.454 173 W N 4.204 125.660 121.300 0.260 0.000 2.129 173 W HA 0.618 5.277 4.660 -0.001 0.000 0.349 173 W C -0.607 175.873 176.519 -0.064 0.000 1.279 173 W CA 0.045 57.217 57.345 -0.290 0.000 1.306 173 W CB 0.473 29.316 29.460 -1.027 0.000 1.140 173 W HN 0.840 nan 8.180 nan 0.000 0.613 174 A N 5.065 127.220 122.820 -1.107 0.000 2.594 174 A HA 0.549 4.868 4.320 -0.001 0.000 0.295 174 A C -2.780 173.779 177.584 -1.708 0.000 1.071 174 A CA -1.555 49.972 52.037 -0.849 0.000 0.685 174 A CB 1.383 20.217 19.000 -0.277 0.000 1.285 174 A HN 0.442 nan 8.150 nan 0.000 0.405 175 P HA 0.223 nan 4.420 nan 0.000 0.271 175 P C -1.058 176.036 177.300 -0.344 0.000 1.216 175 P CA 0.588 63.303 63.100 -0.642 0.000 0.776 175 P CB 0.648 32.267 31.700 -0.135 0.000 0.881 176 H N 3.786 122.685 119.070 -0.284 0.000 2.996 176 H HA 0.261 4.816 4.556 -0.001 0.000 0.368 176 H C -2.050 173.258 175.328 -0.032 0.000 1.185 176 H CA -1.785 54.176 56.048 -0.146 0.000 1.160 176 H CB 2.562 32.229 29.762 -0.157 0.000 1.820 176 H HN 0.175 nan 8.280 nan 0.000 0.547 177 P HA 0.067 nan 4.420 nan 0.000 0.231 177 P C -0.161 177.288 177.300 0.248 0.000 1.168 177 P CA 0.522 63.684 63.100 0.104 0.000 0.779 177 P CB 1.233 32.915 31.700 -0.029 0.000 0.844 178 R N 0.508 121.318 120.500 0.517 0.000 2.807 178 R HA 0.449 4.789 4.340 -0.001 0.000 0.276 178 R C -2.589 173.802 176.300 0.152 0.000 0.979 178 R CA -2.485 53.783 56.100 0.281 0.000 0.928 178 R CB 1.482 31.938 30.300 0.260 0.000 1.191 178 R HN -0.067 nan 8.270 nan 0.000 0.471 179 P HA 0.069 nan 4.420 nan 0.000 0.269 179 P C -0.805 176.647 177.300 0.254 0.000 1.252 179 P CA 0.312 63.547 63.100 0.225 0.000 0.780 179 P CB 0.491 32.346 31.700 0.257 0.000 0.829 180 L N 6.187 127.508 121.223 0.164 0.000 2.344 180 L HA 0.506 4.845 4.340 -0.001 0.000 0.272 180 L C -2.096 174.896 176.870 0.202 0.000 1.035 180 L CA -2.901 51.970 54.840 0.051 0.000 0.807 180 L CB 1.244 43.220 42.059 -0.137 0.000 1.237 180 L HN 0.103 nan 8.230 nan 0.000 0.442 181 P HA 0.006 nan 4.420 nan 0.000 0.271 181 P C -0.497 176.858 177.300 0.092 0.000 1.233 181 P CA -0.314 62.717 63.100 -0.114 0.000 0.789 181 P CB 0.369 31.808 31.700 -0.435 0.000 0.951 182 Q N 0.482 120.356 119.800 0.123 0.000 2.220 182 Q HA 0.193 4.532 4.340 -0.001 0.000 0.205 182 Q C 1.291 177.149 176.000 -0.237 0.000 0.865 182 Q CA 0.080 55.874 55.803 -0.016 0.000 0.960 182 Q CB -0.373 28.360 28.738 -0.008 0.000 1.097 182 Q HN 0.390 nan 8.270 nan 0.000 0.493 183 A N 1.414 124.089 122.820 -0.242 0.000 1.892 183 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 183 A C 2.251 179.702 177.584 -0.223 0.000 1.188 183 A CA 1.871 53.727 52.037 -0.301 0.000 0.631 183 A CB -0.743 18.073 19.000 -0.307 0.000 0.822 183 A HN 0.213 nan 8.150 nan 0.000 0.447 184 V N 0.328 120.161 119.914 -0.135 0.000 2.261 184 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 184 V C -0.050 176.029 176.094 -0.025 0.000 1.047 184 V CA 2.454 64.734 62.300 -0.033 0.000 1.015 184 V CB -1.592 30.222 31.823 -0.015 0.000 0.642 184 V HN 0.373 nan 8.190 nan 0.000 0.446 185 P HA -0.092 nan 4.420 nan 0.000 0.215 185 P C 1.335 178.513 177.300 -0.203 0.000 1.157 185 P CA 1.370 64.353 63.100 -0.195 0.000 0.868 185 P CB -0.132 31.137 31.700 -0.718 0.000 0.788 186 N N -0.878 117.566 118.700 -0.427 0.000 2.036 186 N HA -0.159 4.580 4.740 -0.001 0.000 0.195 186 N C 1.951 177.258 175.510 -0.340 0.000 1.037 186 N CA 1.579 54.226 53.050 -0.672 0.000 0.855 186 N CB -1.324 36.242 38.487 -1.535 0.000 1.033 186 N HN 0.049 nan 8.380 nan 0.000 0.423 187 S N -0.111 115.449 115.700 -0.234 0.000 2.359 187 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 187 S C 1.810 176.482 174.600 0.119 0.000 1.035 187 S CA 0.768 58.977 58.200 0.014 0.000 1.018 187 S CB -0.449 62.748 63.200 -0.005 0.000 0.876 187 S HN 0.324 nan 8.310 nan 0.000 0.448 188 F N 2.333 122.216 119.950 -0.111 0.000 2.069 188 F HA -0.036 4.491 4.527 -0.001 0.000 0.298 188 F C 2.342 178.025 175.800 -0.195 0.000 1.113 188 F CA 1.305 59.172 58.000 -0.222 0.000 1.214 188 F CB -1.074 37.743 39.000 -0.305 0.000 0.978 188 F HN 0.251 nan 8.300 nan 0.000 0.474 189 A N -0.025 122.810 122.820 0.024 0.000 1.873 189 A HA -0.314 4.005 4.320 -0.001 0.000 0.218 189 A C 2.215 179.738 177.584 -0.102 0.000 1.193 189 A CA 2.033 54.087 52.037 0.027 0.000 0.629 189 A CB -1.280 17.914 19.000 0.322 0.000 0.826 189 A HN 0.594 nan 8.150 nan 0.000 0.447 190 E N -1.473 118.764 120.200 0.061 0.000 2.070 190 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 190 E C 1.766 178.274 176.600 -0.154 0.000 1.004 190 E CA 1.855 58.279 56.400 0.039 0.000 0.805 190 E CB -0.287 29.529 29.700 0.192 0.000 0.744 190 E HN 0.769 nan 8.360 nan 0.000 0.451 191 W N -0.217 120.882 121.300 -0.336 0.000 2.409 191 W HA -0.061 4.598 4.660 -0.002 0.000 0.299 191 W C 2.355 178.530 176.519 -0.573 0.000 1.203 191 W CA 0.519 57.622 57.345 -0.405 0.000 1.298 191 W CB -0.310 28.924 29.460 -0.375 0.000 1.127 191 W HN 0.181 nan 8.180 nan 0.000 0.528 192 M N 0.218 119.414 119.600 -0.673 0.000 2.159 192 M HA -0.176 4.303 4.480 -0.001 0.000 0.263 192 M C 1.459 177.405 176.300 -0.589 0.000 1.063 192 M CA 1.313 56.065 55.300 -0.915 0.000 1.110 192 M CB -1.772 29.697 32.600 -1.886 0.000 1.374 192 M HN 0.041 nan 8.290 nan 0.000 0.411 193 N N 0.581 119.030 118.700 -0.419 0.000 2.381 193 N HA -0.024 4.716 4.740 -0.001 0.000 0.182 193 N C 1.547 176.924 175.510 -0.222 0.000 1.025 193 N CA 1.310 54.249 53.050 -0.185 0.000 0.888 193 N CB -0.139 38.302 38.487 -0.076 0.000 0.965 193 N HN 0.380 nan 8.380 nan 0.000 0.438 194 A N 0.240 122.875 122.820 -0.309 0.000 2.119 194 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 194 A C 1.479 178.873 177.584 -0.317 0.000 1.152 194 A CA 0.883 52.729 52.037 -0.318 0.000 0.708 194 A CB -0.409 18.335 19.000 -0.426 0.000 0.805 194 A HN 0.413 nan 8.150 nan 0.000 0.460 195 T N -2.022 112.292 114.554 -0.399 0.000 2.867 195 T HA 0.380 4.730 4.350 -0.001 0.000 0.286 195 T C 0.110 174.608 174.700 -0.336 0.000 1.022 195 T CA 0.106 61.901 62.100 -0.508 0.000 0.933 195 T CB 0.914 69.121 68.868 -1.101 0.000 1.280 195 T HN 0.261 nan 8.240 nan 0.000 0.566 196 D N -1.346 118.883 120.400 -0.285 0.000 2.593 196 D HA 0.121 4.760 4.640 -0.001 0.000 0.241 196 D C -0.235 176.123 176.300 0.097 0.000 1.257 196 D CA -0.515 53.446 54.000 -0.066 0.000 0.828 196 D CB -0.652 40.134 40.800 -0.024 0.000 1.049 196 D HN 0.687 nan 8.370 nan 0.000 0.490 197 Y N 0.925 121.224 120.300 -0.002 0.000 2.281 197 Y HA 0.129 4.678 4.550 -0.001 0.000 0.337 197 Y C 1.185 177.136 175.900 0.085 0.000 1.304 197 Y CA -0.929 57.191 58.100 0.034 0.000 1.465 197 Y CB 0.981 39.442 38.460 0.002 0.000 1.350 197 Y HN -0.091 nan 8.280 nan 0.000 0.575 198 E N 2.086 122.460 120.200 0.290 0.000 1.963 198 E HA 0.098 4.447 4.350 -0.001 0.000 0.274 198 E C -1.672 175.110 176.600 0.304 0.000 1.061 198 E CA -0.417 56.120 56.400 0.227 0.000 0.847 198 E CB 0.087 29.884 29.700 0.161 0.000 1.083 198 E HN 0.353 nan 8.360 nan 0.000 0.402 199 F N 5.035 125.053 119.950 0.113 0.000 2.408 199 F HA 0.383 4.909 4.527 -0.001 0.000 0.344 199 F C -1.081 174.785 175.800 0.111 0.000 1.112 199 F CA -0.804 57.261 58.000 0.109 0.000 1.096 199 F CB 0.984 40.019 39.000 0.058 0.000 1.129 199 F HN 0.107 nan 8.300 nan 0.000 0.486 200 V N 7.534 127.225 119.914 -0.371 0.000 2.709 200 V HA 0.452 4.571 4.120 -0.001 0.000 0.308 200 V C -0.294 175.512 176.094 -0.481 0.000 1.062 200 V CA -0.872 61.206 62.300 -0.369 0.000 0.901 200 V CB 2.015 33.795 31.823 -0.072 0.000 1.003 200 V HN 0.582 nan 8.190 nan 0.000 0.425 201 I N 3.025 123.384 120.570 -0.353 0.000 2.378 201 I HA 0.543 4.713 4.170 -0.001 0.000 0.291 201 I C -0.143 176.022 176.117 0.080 0.000 0.992 201 I CA -0.202 61.048 61.300 -0.083 0.000 1.154 201 I CB 2.092 40.075 38.000 -0.029 0.000 1.315 201 I HN 0.634 nan 8.210 nan 0.000 0.448 202 T N 6.112 120.832 114.554 0.276 0.000 2.840 202 T HA 0.530 4.879 4.350 -0.001 0.000 0.287 202 T C -0.983 174.031 174.700 0.523 0.000 0.991 202 T CA -0.424 61.859 62.100 0.305 0.000 0.964 202 T CB 0.329 69.439 68.868 0.404 0.000 0.954 202 T HN 0.813 nan 8.240 nan 0.000 0.438 203 H N 2.014 121.233 119.070 0.248 0.000 3.014 203 H HA 0.541 5.097 4.556 -0.001 0.000 0.337 203 H C -3.436 171.619 175.328 -0.456 0.000 1.320 203 H CA -2.127 53.748 56.048 -0.288 0.000 1.128 203 H CB 0.615 30.270 29.762 -0.177 0.000 1.862 203 H HN 0.302 nan 8.280 nan 0.000 0.536 204 P HA 0.014 nan 4.420 nan 0.000 0.272 204 P C -0.052 177.338 177.300 0.150 0.000 1.240 204 P CA -0.163 62.723 63.100 -0.357 0.000 0.791 204 P CB 0.666 31.864 31.700 -0.837 0.000 0.978 205 E N 0.621 120.992 120.200 0.285 0.000 2.414 205 E HA 0.194 4.543 4.350 -0.001 0.000 0.263 205 E C 1.234 177.928 176.600 0.158 0.000 1.000 205 E CA 1.155 57.761 56.400 0.343 0.000 0.914 205 E CB -0.033 29.750 29.700 0.138 0.000 0.948 205 E HN 0.807 nan 8.360 nan 0.000 0.444 206 G N 2.924 111.830 108.800 0.177 0.000 2.279 206 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.223 206 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.223 206 G C 0.440 175.268 174.900 -0.120 0.000 1.015 206 G CA -0.186 44.892 45.100 -0.036 0.000 0.621 206 G HN 0.556 nan 8.290 nan 0.000 0.506 207 Y N 3.197 123.484 120.300 -0.022 0.000 2.596 207 Y HA 0.311 4.860 4.550 -0.001 0.000 0.316 207 Y C 0.837 176.630 175.900 -0.179 0.000 1.156 207 Y CA 0.118 58.132 58.100 -0.144 0.000 1.300 207 Y CB 0.203 38.298 38.460 -0.609 0.000 1.130 207 Y HN 0.268 nan 8.280 nan 0.000 0.518 208 E N 1.051 121.353 120.200 0.169 0.000 2.415 208 E HA 0.045 4.395 4.350 -0.001 0.000 0.263 208 E C -0.169 176.555 176.600 0.206 0.000 0.995 208 E CA 0.069 56.594 56.400 0.208 0.000 0.915 208 E CB 1.304 31.206 29.700 0.336 0.000 0.951 208 E HN 0.402 nan 8.360 nan 0.000 0.449 209 L N 1.574 122.844 121.223 0.079 0.000 2.456 209 L HA 0.136 4.475 4.340 -0.001 0.000 0.257 209 L C 1.041 177.900 176.870 -0.017 0.000 1.162 209 L CA -0.734 54.069 54.840 -0.061 0.000 0.808 209 L CB 0.393 42.328 42.059 -0.206 0.000 1.136 209 L HN 0.491 nan 8.230 nan 0.000 0.466 210 D N 1.340 121.573 120.400 -0.277 0.000 2.488 210 D HA -0.019 4.620 4.640 -0.001 0.000 0.238 210 D C -1.786 174.572 176.300 0.096 0.000 1.138 210 D CA -1.068 52.884 54.000 -0.080 0.000 0.873 210 D CB 1.655 42.396 40.800 -0.099 0.000 1.183 210 D HN 0.203 nan 8.370 nan 0.000 0.458 211 P HA -0.204 nan 4.420 nan 0.000 0.216 211 P C 1.197 178.500 177.300 0.006 0.000 1.153 211 P CA 2.142 65.283 63.100 0.068 0.000 0.858 211 P CB -0.019 31.717 31.700 0.060 0.000 0.789 212 K N -1.484 118.866 120.400 -0.084 0.000 2.360 212 K HA -0.145 4.174 4.320 -0.001 0.000 0.201 212 K C 1.434 177.822 176.600 -0.352 0.000 1.046 212 K CA 1.583 57.721 56.287 -0.249 0.000 0.940 212 K CB -0.864 31.409 32.500 -0.379 0.000 0.748 212 K HN 0.173 nan 8.250 nan 0.000 0.465 213 F N 0.367 120.311 119.950 -0.011 0.000 2.453 213 F HA 0.050 4.576 4.527 -0.001 0.000 0.284 213 F C 2.186 177.998 175.800 0.020 0.000 1.065 213 F CA -0.150 57.840 58.000 -0.017 0.000 1.411 213 F CB 0.085 39.059 39.000 -0.043 0.000 1.131 213 F HN -0.257 nan 8.300 nan 0.000 0.582 214 V N 0.282 120.323 119.914 0.211 0.000 2.380 214 V HA -0.158 3.961 4.120 -0.001 0.000 0.251 214 V C 1.910 178.093 176.094 0.149 0.000 1.063 214 V CA 1.431 63.836 62.300 0.175 0.000 1.055 214 V CB -1.591 30.316 31.823 0.141 0.000 0.657 214 V HN 0.612 nan 8.190 nan 0.000 0.455 215 G N 1.191 110.045 108.800 0.089 0.000 2.596 215 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.295 215 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.295 215 G C 0.138 175.076 174.900 0.063 0.000 1.240 215 G CA 0.587 45.719 45.100 0.053 0.000 0.985 215 G HN 0.876 nan 8.290 nan 0.000 0.555 216 N N 0.925 119.662 118.700 0.063 0.000 2.380 216 N HA 0.615 5.354 4.740 -0.001 0.000 0.255 216 N C 0.282 175.838 175.510 0.077 0.000 1.158 216 N CA 0.898 53.984 53.050 0.059 0.000 0.878 216 N CB 0.737 39.248 38.487 0.039 0.000 1.138 216 N HN 1.056 nan 8.380 nan 0.000 0.509 217 A N 0.595 123.475 122.820 0.100 0.000 2.351 217 A HA 0.351 4.670 4.320 -0.001 0.000 0.257 217 A C 0.356 177.939 177.584 -0.002 0.000 1.087 217 A CA -0.722 51.359 52.037 0.073 0.000 0.798 217 A CB 0.442 19.491 19.000 0.083 0.000 1.033 217 A HN 0.464 nan 8.150 nan 0.000 0.488 218 R N 1.463 121.935 120.500 -0.047 0.000 2.347 218 R HA 0.396 4.735 4.340 -0.001 0.000 0.304 218 R C -1.353 174.908 176.300 -0.065 0.000 1.072 218 R CA -0.101 55.982 56.100 -0.028 0.000 0.980 218 R CB 0.245 30.540 30.300 -0.009 0.000 0.986 218 R HN 0.437 nan 8.270 nan 0.000 0.448 219 V N 4.498 124.398 119.914 -0.022 0.000 2.347 219 V HA 0.186 4.306 4.120 -0.001 0.000 0.280 219 V C -0.401 175.645 176.094 -0.080 0.000 1.021 219 V CA -0.571 61.681 62.300 -0.079 0.000 0.847 219 V CB 1.284 33.066 31.823 -0.069 0.000 0.990 219 V HN 0.717 nan 8.190 nan 0.000 0.444 220 E N 3.236 123.375 120.200 -0.101 0.000 2.145 220 E HA 0.394 4.744 4.350 -0.001 0.000 0.270 220 E C -0.431 176.147 176.600 -0.037 0.000 0.906 220 E CA -0.396 56.008 56.400 0.007 0.000 0.761 220 E CB 1.058 30.797 29.700 0.065 0.000 1.116 220 E HN 0.532 nan 8.360 nan 0.000 0.408 221 Y N 1.575 121.907 120.300 0.054 0.000 2.546 221 Y HA 0.092 4.642 4.550 -0.001 0.000 0.287 221 Y C 0.650 176.650 175.900 0.168 0.000 1.158 221 Y CA 0.411 58.579 58.100 0.113 0.000 1.307 221 Y CB 0.556 39.058 38.460 0.070 0.000 1.036 221 Y HN 0.440 nan 8.280 nan 0.000 0.532 222 D N 0.634 121.153 120.400 0.199 0.000 2.443 222 D HA 0.017 4.656 4.640 -0.001 0.000 0.221 222 D C 0.938 177.216 176.300 -0.036 0.000 1.097 222 D CA -0.014 54.020 54.000 0.056 0.000 0.865 222 D CB 0.923 41.753 40.800 0.049 0.000 1.034 222 D HN 0.303 nan 8.370 nan 0.000 0.511 223 Q N 3.759 123.380 119.800 -0.299 0.000 2.045 223 Q HA -0.213 4.126 4.340 -0.001 0.000 0.206 223 Q C 1.685 177.605 176.000 -0.133 0.000 0.991 223 Q CA 1.406 57.007 55.803 -0.337 0.000 0.851 223 Q CB 0.149 28.285 28.738 -1.004 0.000 0.911 223 Q HN 0.536 nan 8.270 nan 0.000 0.418 224 M N 0.423 119.882 119.600 -0.235 0.000 2.144 224 M HA -0.198 4.281 4.480 -0.001 0.000 0.260 224 M C 1.975 178.290 176.300 0.024 0.000 1.067 224 M CA 1.612 56.832 55.300 -0.133 0.000 1.095 224 M CB -0.710 31.803 32.600 -0.145 0.000 1.365 224 M HN 0.204 nan 8.290 nan 0.000 0.406 225 K N -0.424 119.995 120.400 0.031 0.000 2.057 225 K HA -0.045 4.275 4.320 -0.001 0.000 0.206 225 K C 2.055 178.726 176.600 0.118 0.000 1.050 225 K CA 1.308 57.635 56.287 0.067 0.000 0.935 225 K CB -0.075 32.459 32.500 0.056 0.000 0.715 225 K HN 0.284 nan 8.250 nan 0.000 0.439 226 A N 0.845 123.761 122.820 0.160 0.000 1.877 226 A HA -0.159 4.160 4.320 -0.001 0.000 0.216 226 A C 1.890 179.603 177.584 0.215 0.000 1.186 226 A CA 1.323 53.470 52.037 0.183 0.000 0.620 226 A CB -0.760 18.375 19.000 0.225 0.000 0.822 226 A HN 0.207 nan 8.150 nan 0.000 0.443 227 F N 0.687 120.666 119.950 0.048 0.000 2.250 227 F HA -0.055 4.471 4.527 -0.001 0.000 0.301 227 F C 1.075 176.904 175.800 0.048 0.000 1.077 227 F CA 0.676 58.712 58.000 0.060 0.000 1.348 227 F CB -0.516 38.507 39.000 0.038 0.000 1.040 227 F HN 0.279 nan 8.300 nan 0.000 0.509 228 E N 0.277 120.597 120.200 0.201 0.000 2.729 228 E HA 0.084 4.434 4.350 -0.001 0.000 0.246 228 E C 1.324 177.975 176.600 0.085 0.000 0.984 228 E CA 0.642 57.113 56.400 0.118 0.000 0.951 228 E CB -0.267 29.484 29.700 0.085 0.000 0.914 228 E HN 0.451 nan 8.360 nan 0.000 0.509 229 G N 2.639 111.480 108.800 0.068 0.000 2.203 229 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.263 229 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.263 229 G C 0.388 175.312 174.900 0.039 0.000 1.012 229 G CA 0.187 45.314 45.100 0.045 0.000 0.749 229 G HN 0.759 nan 8.290 nan 0.000 0.512 230 A N -0.714 122.128 122.820 0.036 0.000 2.366 230 A HA 0.580 4.899 4.320 -0.001 0.000 0.249 230 A C 1.106 178.692 177.584 0.004 0.000 1.084 230 A CA 0.622 52.673 52.037 0.024 0.000 0.794 230 A CB 0.437 19.411 19.000 -0.044 0.000 1.034 230 A HN 0.209 nan 8.150 nan 0.000 0.491 231 D N -0.699 119.730 120.400 0.048 0.000 2.423 231 D HA 0.214 4.853 4.640 -0.001 0.000 0.212 231 D C -0.883 175.277 176.300 -0.233 0.000 1.060 231 D CA 1.069 55.034 54.000 -0.057 0.000 0.872 231 D CB 0.352 41.206 40.800 0.090 0.000 1.012 231 D HN 0.418 nan 8.370 nan 0.000 0.503 232 F N 0.813 120.810 119.950 0.078 0.000 2.574 232 F HA 0.357 4.883 4.527 -0.001 0.000 0.313 232 F C -0.501 175.336 175.800 0.061 0.000 1.130 232 F CA -0.933 57.142 58.000 0.124 0.000 0.936 232 F CB 2.216 41.305 39.000 0.149 0.000 1.219 232 F HN -0.330 nan 8.300 nan 0.000 0.445 233 I N 3.485 124.176 120.570 0.201 0.000 2.389 233 I HA 0.181 4.350 4.170 -0.001 0.000 0.288 233 I C -1.201 174.947 176.117 0.052 0.000 0.999 233 I CA -0.904 60.431 61.300 0.059 0.000 1.129 233 I CB 1.342 39.381 38.000 0.065 0.000 1.288 233 I HN 0.556 nan 8.210 nan 0.000 0.444 234 Y N 6.257 126.487 120.300 -0.116 0.000 2.721 234 Y HA 0.664 5.213 4.550 -0.001 0.000 0.328 234 Y C 0.198 175.960 175.900 -0.230 0.000 1.003 234 Y CA -0.737 57.150 58.100 -0.356 0.000 1.275 234 Y CB 1.052 39.073 38.460 -0.732 0.000 1.097 234 Y HN 0.646 nan 8.280 nan 0.000 0.514 235 A N 4.895 127.493 122.820 -0.369 0.000 2.327 235 A HA 0.767 5.087 4.320 -0.001 0.000 0.283 235 A C -0.798 176.537 177.584 -0.414 0.000 1.127 235 A CA -0.473 51.507 52.037 -0.096 0.000 0.810 235 A CB 0.754 19.927 19.000 0.288 0.000 1.066 235 A HN 0.601 nan 8.150 nan 0.000 0.492 236 K N 1.583 121.883 120.400 -0.167 0.000 2.592 236 K HA 0.166 4.486 4.320 -0.001 0.000 0.259 236 K C -1.364 175.221 176.600 -0.025 0.000 0.937 236 K CA -0.343 55.821 56.287 -0.206 0.000 0.874 236 K CB 0.925 33.259 32.500 -0.276 0.000 1.339 236 K HN 0.809 nan 8.250 nan 0.000 0.425 237 N N 3.001 121.617 118.700 -0.140 0.000 2.495 237 N HA 0.620 5.360 4.740 -0.001 0.000 0.280 237 N C -1.231 174.311 175.510 0.052 0.000 1.168 237 N CA -0.109 52.696 53.050 -0.409 0.000 0.978 237 N CB 0.795 39.009 38.487 -0.456 0.000 1.191 237 N HN 0.600 nan 8.380 nan 0.000 0.497 238 W N 0.721 122.011 121.300 -0.017 0.000 3.707 238 W HA 0.672 5.332 4.660 -0.001 0.000 0.294 238 W C -1.498 175.258 176.519 0.396 0.000 1.248 238 W CA -1.028 56.415 57.345 0.163 0.000 1.217 238 W CB -0.000 29.560 29.460 0.167 0.000 1.306 238 W HN 0.584 nan 8.180 nan 0.000 0.532 239 A N 2.672 125.817 122.820 0.541 0.000 2.346 239 A HA 0.703 5.022 4.320 -0.001 0.000 0.252 239 A C 0.806 178.654 177.584 0.441 0.000 1.089 239 A CA 0.029 52.325 52.037 0.430 0.000 0.797 239 A CB -0.164 18.946 19.000 0.183 0.000 1.047 239 A HN 1.705 nan 8.150 nan 0.000 0.494 240 A N -0.658 122.226 122.820 0.106 0.000 2.504 240 A HA 0.335 4.654 4.320 -0.001 0.000 0.242 240 A C 0.384 178.047 177.584 0.131 0.000 1.100 240 A CA 1.317 53.313 52.037 -0.069 0.000 0.786 240 A CB -0.135 18.648 19.000 -0.362 0.000 1.050 240 A HN 1.745 nan 8.150 nan 0.000 0.512 241 Y N -0.357 119.980 120.300 0.062 0.000 2.640 241 Y HA 0.356 4.905 4.550 -0.001 0.000 0.274 241 Y C 0.218 176.181 175.900 0.104 0.000 1.164 241 Y CA -0.160 58.048 58.100 0.180 0.000 1.189 241 Y CB 0.017 38.598 38.460 0.202 0.000 1.333 241 Y HN 0.435 nan 8.280 nan 0.000 0.494 242 L N 1.542 122.679 121.223 -0.144 0.000 2.417 242 L HA 0.364 4.703 4.340 -0.001 0.000 0.268 242 L C 1.435 178.185 176.870 -0.199 0.000 1.158 242 L CA 0.427 55.120 54.840 -0.244 0.000 0.819 242 L CB 0.074 42.101 42.059 -0.053 0.000 1.112 242 L HN 0.595 nan 8.230 nan 0.000 0.458 243 G N 2.275 110.950 108.800 -0.208 0.000 2.661 243 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.327 243 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.327 243 G C 0.481 175.312 174.900 -0.116 0.000 1.320 243 G CA 0.522 45.537 45.100 -0.143 0.000 0.997 243 G HN 0.810 nan 8.290 nan 0.000 0.543 244 D N 1.860 122.210 120.400 -0.084 0.000 2.371 244 D HA 0.002 4.641 4.640 -0.001 0.000 0.234 244 D C 1.334 177.595 176.300 -0.065 0.000 1.049 244 D CA 0.611 54.573 54.000 -0.062 0.000 0.907 244 D CB -0.143 40.626 40.800 -0.051 0.000 0.891 244 D HN 0.359 nan 8.370 nan 0.000 0.531 245 N N 0.291 118.938 118.700 -0.088 0.000 2.234 245 N HA -0.064 4.675 4.740 -0.001 0.000 0.227 245 N C 0.043 175.473 175.510 -0.133 0.000 1.151 245 N CA -0.358 52.621 53.050 -0.117 0.000 0.865 245 N CB 0.279 38.668 38.487 -0.163 0.000 1.066 245 N HN 0.195 nan 8.380 nan 0.000 0.515 246 Y N 2.256 122.424 120.300 -0.221 0.000 2.881 246 Y HA 0.121 4.671 4.550 -0.001 0.000 0.335 246 Y C 1.482 177.141 175.900 -0.401 0.000 1.263 246 Y CA 0.898 58.843 58.100 -0.259 0.000 1.572 246 Y CB -0.096 38.242 38.460 -0.205 0.000 1.237 246 Y HN 0.423 nan 8.280 nan 0.000 0.568 247 G N 4.591 112.588 108.800 -1.340 0.000 2.198 247 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.260 247 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.260 247 G C -0.148 174.292 174.900 -0.766 0.000 1.025 247 G CA 0.357 44.280 45.100 -1.961 0.000 0.769 247 G HN 0.699 nan 8.290 nan 0.000 0.507 248 Q N -1.194 118.365 119.800 -0.402 0.000 2.387 248 Q HA 0.621 4.960 4.340 -0.001 0.000 0.273 248 Q C 0.164 176.122 176.000 -0.070 0.000 1.089 248 Q CA -1.062 54.636 55.803 -0.175 0.000 0.824 248 Q CB 1.944 30.594 28.738 -0.146 0.000 1.367 248 Q HN 0.335 nan 8.270 nan 0.000 0.443 249 I N 3.158 123.741 120.570 0.022 0.000 2.322 249 I HA -0.008 4.161 4.170 -0.001 0.000 0.292 249 I C 1.015 177.167 176.117 0.059 0.000 1.060 249 I CA 0.124 61.500 61.300 0.127 0.000 1.309 249 I CB 0.445 38.537 38.000 0.154 0.000 1.415 249 I HN 0.542 nan 8.210 nan 0.000 0.492 250 L N 4.537 125.766 121.223 0.009 0.000 2.209 250 L HA 0.055 4.395 4.340 -0.001 0.000 0.207 250 L C 0.982 177.881 176.870 0.048 0.000 1.094 250 L CA 0.613 55.394 54.840 -0.098 0.000 0.790 250 L CB -0.222 41.586 42.059 -0.419 0.000 0.932 250 L HN 0.746 nan 8.230 nan 0.000 0.447 251 S N -1.336 114.486 115.700 0.203 0.000 2.611 251 S HA 0.336 4.805 4.470 -0.001 0.000 0.268 251 S C -0.184 174.599 174.600 0.306 0.000 1.156 251 S CA -0.003 58.308 58.200 0.186 0.000 0.817 251 S CB 1.770 65.031 63.200 0.102 0.000 1.122 251 S HN 0.071 nan 8.310 nan 0.000 0.466 252 T N -1.184 113.516 114.554 0.242 0.000 3.571 252 T HA 0.296 4.645 4.350 -0.001 0.000 0.292 252 T C -0.503 174.325 174.700 0.213 0.000 0.994 252 T CA -0.298 61.940 62.100 0.231 0.000 0.996 252 T CB -0.189 68.760 68.868 0.134 0.000 1.185 252 T HN 0.617 nan 8.240 nan 0.000 0.482 253 D N 2.096 122.661 120.400 0.275 0.000 2.433 253 D HA -0.003 4.636 4.640 -0.001 0.000 0.274 253 D C 1.152 177.643 176.300 0.319 0.000 1.344 253 D CA -0.083 54.087 54.000 0.283 0.000 0.989 253 D CB 0.645 41.655 40.800 0.350 0.000 1.116 253 D HN 0.377 nan 8.370 nan 0.000 0.533 254 R N 3.291 123.906 120.500 0.192 0.000 2.339 254 R HA -0.006 4.333 4.340 -0.001 0.000 0.199 254 R C 0.883 177.268 176.300 0.141 0.000 1.018 254 R CA 0.237 56.421 56.100 0.139 0.000 1.036 254 R CB 0.101 30.441 30.300 0.066 0.000 0.899 254 R HN 0.368 nan 8.270 nan 0.000 0.473 255 N N -0.677 118.137 118.700 0.189 0.000 2.512 255 N HA -0.135 4.604 4.740 -0.001 0.000 0.183 255 N C 0.215 175.740 175.510 0.025 0.000 1.073 255 N CA 0.794 53.887 53.050 0.073 0.000 0.911 255 N CB 0.038 38.545 38.487 0.034 0.000 0.964 255 N HN 0.336 nan 8.380 nan 0.000 0.447 256 W N 0.958 122.294 121.300 0.059 0.000 3.077 256 W HA 0.177 4.837 4.660 -0.001 0.000 0.266 256 W C 0.438 176.955 176.519 -0.004 0.000 1.300 256 W CA -0.057 57.332 57.345 0.073 0.000 1.586 256 W CB -0.388 29.234 29.460 0.270 0.000 1.103 256 W HN -0.288 nan 8.180 nan 0.000 0.652 257 T N 2.190 116.834 114.554 0.149 0.000 2.758 257 T HA 0.035 4.384 4.350 -0.001 0.000 0.281 257 T C 0.487 175.190 174.700 0.004 0.000 0.963 257 T CA 0.099 62.227 62.100 0.046 0.000 1.201 257 T CB 0.339 69.206 68.868 -0.002 0.000 0.906 257 T HN -0.363 nan 8.240 nan 0.000 0.528 258 V N 5.142 125.082 119.914 0.043 0.000 2.442 258 V HA 0.259 4.378 4.120 -0.001 0.000 0.272 258 V C 1.208 177.249 176.094 -0.089 0.000 0.989 258 V CA 0.349 62.661 62.300 0.020 0.000 1.123 258 V CB -0.672 31.279 31.823 0.213 0.000 1.008 258 V HN 1.020 nan 8.190 nan 0.000 0.469 259 G N 2.721 111.454 108.800 -0.112 0.000 3.075 259 G HA2 0.328 4.287 3.960 -0.001 0.000 0.253 259 G HA3 0.328 4.287 3.960 -0.001 0.000 0.253 259 G C 0.522 175.360 174.900 -0.102 0.000 1.353 259 G CA -0.206 44.825 45.100 -0.115 0.000 1.051 259 G HN 0.463 nan 8.290 nan 0.000 0.553 260 D N -0.759 119.589 120.400 -0.087 0.000 2.178 260 D HA -0.108 4.532 4.640 -0.001 0.000 0.201 260 D C 2.271 178.534 176.300 -0.062 0.000 0.980 260 D CA 0.687 54.648 54.000 -0.064 0.000 0.842 260 D CB 0.003 40.769 40.800 -0.056 0.000 0.948 260 D HN 0.436 nan 8.370 nan 0.000 0.472 261 R N -0.020 120.430 120.500 -0.084 0.000 2.094 261 R HA -0.220 4.119 4.340 -0.001 0.000 0.239 261 R C 2.172 178.401 176.300 -0.119 0.000 1.137 261 R CA 1.899 57.942 56.100 -0.096 0.000 0.943 261 R CB -0.040 30.192 30.300 -0.114 0.000 0.850 261 R HN 0.141 nan 8.270 nan 0.000 0.433 262 Q N -0.547 119.135 119.800 -0.196 0.000 2.123 262 Q HA -0.039 4.300 4.340 -0.001 0.000 0.199 262 Q C 2.104 178.098 176.000 -0.010 0.000 0.966 262 Q CA 1.372 56.989 55.803 -0.310 0.000 0.845 262 Q CB -0.036 28.185 28.738 -0.861 0.000 0.907 262 Q HN 0.280 nan 8.270 nan 0.000 0.439 263 M N 0.271 119.914 119.600 0.071 0.000 2.108 263 M HA -0.098 4.381 4.480 -0.001 0.000 0.261 263 M C 2.221 178.584 176.300 0.105 0.000 1.066 263 M CA 1.681 57.087 55.300 0.176 0.000 1.107 263 M CB -1.347 31.312 32.600 0.099 0.000 1.356 263 M HN 0.317 nan 8.290 nan 0.000 0.406 264 A N -0.088 122.755 122.820 0.039 0.000 1.958 264 A HA -0.131 4.188 4.320 -0.001 0.000 0.221 264 A C 2.346 179.950 177.584 0.035 0.000 1.178 264 A CA 2.054 54.103 52.037 0.019 0.000 0.642 264 A CB -1.043 17.953 19.000 -0.006 0.000 0.816 264 A HN 0.340 nan 8.150 nan 0.000 0.453 265 V N 0.699 120.646 119.914 0.055 0.000 3.141 265 V HA -0.072 4.048 4.120 -0.001 0.000 0.265 265 V C 1.653 177.806 176.094 0.099 0.000 1.126 265 V CA 1.428 63.770 62.300 0.069 0.000 1.141 265 V CB -1.632 30.233 31.823 0.071 0.000 0.743 265 V HN 0.809 nan 8.190 nan 0.000 0.492 266 T N -1.928 112.701 114.554 0.125 0.000 2.874 266 T HA 0.090 4.439 4.350 -0.001 0.000 0.281 266 T C 0.444 175.160 174.700 0.027 0.000 0.994 266 T CA -0.506 61.649 62.100 0.092 0.000 1.015 266 T CB 0.556 69.484 68.868 0.100 0.000 1.028 266 T HN 0.333 nan 8.240 nan 0.000 0.523 267 N N 1.434 120.132 118.700 -0.003 0.000 3.210 267 N HA -0.066 4.673 4.740 -0.001 0.000 0.314 267 N C 0.385 175.844 175.510 -0.086 0.000 1.291 267 N CA -0.016 53.014 53.050 -0.033 0.000 1.202 267 N CB -1.015 37.454 38.487 -0.030 0.000 1.475 267 N HN 0.849 nan 8.380 nan 0.000 0.554 268 N N 0.286 118.942 118.700 -0.074 0.000 2.714 268 N HA -0.233 4.506 4.740 -0.001 0.000 0.252 268 N C -0.468 174.904 175.510 -0.229 0.000 1.014 268 N CA -0.008 52.970 53.050 -0.120 0.000 0.735 268 N CB -0.596 37.813 38.487 -0.130 0.000 0.924 268 N HN 0.468 nan 8.380 nan 0.000 0.540 269 A N 0.829 123.546 122.820 -0.172 0.000 2.406 269 A HA 0.335 4.654 4.320 -0.001 0.000 0.243 269 A C -0.145 177.296 177.584 -0.238 0.000 1.082 269 A CA 0.029 51.916 52.037 -0.251 0.000 0.786 269 A CB 0.228 19.166 19.000 -0.103 0.000 1.029 269 A HN 0.420 nan 8.150 nan 0.000 0.495 270 Y N -0.838 119.293 120.300 -0.281 0.000 2.301 270 Y HA 0.399 4.949 4.550 -0.001 0.000 0.328 270 Y C -0.013 175.911 175.900 0.040 0.000 1.242 270 Y CA 0.218 58.217 58.100 -0.168 0.000 1.323 270 Y CB 0.946 39.191 38.460 -0.358 0.000 1.266 270 Y HN 0.593 nan 8.280 nan 0.000 0.527 271 F N 3.775 123.823 119.950 0.163 0.000 2.436 271 F HA 0.623 5.149 4.527 -0.001 0.000 0.340 271 F C -0.984 174.889 175.800 0.122 0.000 1.113 271 F CA -1.089 56.989 58.000 0.131 0.000 1.022 271 F CB 0.686 39.744 39.000 0.098 0.000 1.128 271 F HN 0.375 nan 8.300 nan 0.000 0.466 272 M N 5.725 124.866 119.600 -0.765 0.000 2.591 272 M HA 0.393 4.872 4.480 -0.001 0.000 0.306 272 M C -1.545 174.227 176.300 -0.880 0.000 1.190 272 M CA -0.729 54.245 55.300 -0.544 0.000 0.889 272 M CB 2.418 34.980 32.600 -0.064 0.000 1.728 272 M HN 0.621 nan 8.290 nan 0.000 0.458 273 H N 0.227 118.923 119.070 -0.623 0.000 3.140 273 H HA 0.172 4.728 4.556 -0.001 0.000 0.336 273 H C 0.009 175.139 175.328 -0.331 0.000 1.142 273 H CA -0.776 54.916 56.048 -0.594 0.000 1.308 273 H CB 1.678 31.221 29.762 -0.365 0.000 1.970 273 H HN 1.036 nan 8.280 nan 0.000 0.521 274 C N 2.858 122.012 119.300 -0.242 0.000 2.432 274 C HA 0.251 4.710 4.460 -0.001 0.000 0.282 274 C C 0.676 175.754 174.990 0.146 0.000 1.388 274 C CA -0.004 58.998 59.018 -0.027 0.000 1.777 274 C CB -1.342 26.343 27.740 -0.090 0.000 1.882 274 C HN 0.647 nan 8.230 nan 0.000 0.520 275 L N -1.133 120.328 121.223 0.397 0.000 0.588 275 L HA -0.078 4.261 4.340 -0.001 0.000 0.356 275 L C -2.315 174.644 176.870 0.149 0.000 1.005 275 L CA 0.263 55.192 54.840 0.148 0.000 1.223 275 L CB -1.604 40.491 42.059 0.059 0.000 0.021 275 L HN 0.147 nan 8.230 nan 0.000 0.093 276 P HA 0.391 nan 4.420 nan 0.000 0.269 276 P C -1.076 176.193 177.300 -0.052 0.000 1.217 276 P CA -0.262 62.861 63.100 0.039 0.000 0.783 276 P CB 0.601 32.343 31.700 0.070 0.000 0.898 277 V N 2.064 121.877 119.914 -0.168 0.000 2.686 277 V HA 0.417 4.536 4.120 -0.001 0.000 0.306 277 V C 0.021 176.021 176.094 -0.157 0.000 1.065 277 V CA -0.810 61.295 62.300 -0.326 0.000 0.894 277 V CB 2.015 33.516 31.823 -0.536 0.000 1.004 277 V HN 0.368 nan 8.190 nan 0.000 0.424 278 R N 3.246 123.671 120.500 -0.125 0.000 2.196 278 R HA 0.456 4.795 4.340 -0.001 0.000 0.340 278 R C 0.010 176.239 176.300 -0.120 0.000 1.043 278 R CA -0.525 55.501 56.100 -0.123 0.000 0.883 278 R CB 0.862 31.048 30.300 -0.191 0.000 1.078 278 R HN 0.617 nan 8.270 nan 0.000 0.462 279 R N 2.584 123.023 120.500 -0.102 0.000 2.623 279 R HA -0.026 4.313 4.340 -0.001 0.000 0.271 279 R C 0.214 176.461 176.300 -0.089 0.000 1.043 279 R CA -0.067 55.977 56.100 -0.093 0.000 1.083 279 R CB 0.260 30.513 30.300 -0.078 0.000 0.974 279 R HN 0.712 nan 8.270 nan 0.000 0.436 280 N N 1.100 119.748 118.700 -0.088 0.000 2.741 280 N HA -0.202 4.537 4.740 -0.001 0.000 0.250 280 N C -0.188 175.276 175.510 -0.077 0.000 1.115 280 N CA 1.178 54.182 53.050 -0.076 0.000 0.724 280 N CB -0.384 38.064 38.487 -0.065 0.000 1.090 280 N HN 0.577 nan 8.380 nan 0.000 0.558 281 M N -1.378 118.168 119.600 -0.090 0.000 2.199 281 M HA 0.240 4.719 4.480 -0.001 0.000 0.191 281 M C 1.573 177.815 176.300 -0.097 0.000 1.744 281 M CA 0.324 55.560 55.300 -0.106 0.000 1.005 281 M CB -0.213 32.289 32.600 -0.163 0.000 1.478 281 M HN -0.052 nan 8.290 nan 0.000 0.585 282 I N -0.508 120.014 120.570 -0.079 0.000 2.429 282 I HA 0.137 4.306 4.170 -0.001 0.000 0.247 282 I C 0.917 177.047 176.117 0.023 0.000 1.099 282 I CA 0.834 62.123 61.300 -0.018 0.000 1.422 282 I CB -0.065 37.966 38.000 0.052 0.000 1.112 282 I HN 0.073 nan 8.210 nan 0.000 0.430 283 V N -0.123 119.767 119.914 -0.040 0.000 3.012 283 V HA 0.373 4.492 4.120 -0.001 0.000 0.307 283 V C -0.290 175.705 176.094 -0.166 0.000 1.166 283 V CA -0.476 61.740 62.300 -0.140 0.000 0.974 283 V CB 2.180 33.813 31.823 -0.317 0.000 1.040 283 V HN 0.226 nan 8.190 nan 0.000 0.428 284 T N 3.846 118.288 114.554 -0.186 0.000 2.903 284 T HA 0.072 4.421 4.350 -0.001 0.000 0.314 284 T C 0.786 175.398 174.700 -0.148 0.000 1.078 284 T CA 0.292 62.305 62.100 -0.144 0.000 1.114 284 T CB 0.408 69.196 68.868 -0.133 0.000 0.987 284 T HN 0.836 nan 8.240 nan 0.000 0.548 285 D N 1.403 121.740 120.400 -0.104 0.000 2.104 285 D HA -0.116 4.523 4.640 -0.001 0.000 0.194 285 D C 1.776 178.023 176.300 -0.088 0.000 0.994 285 D CA 1.216 55.164 54.000 -0.086 0.000 0.830 285 D CB -0.051 40.712 40.800 -0.062 0.000 0.959 285 D HN 0.545 nan 8.370 nan 0.000 0.452 286 D N 0.314 120.664 120.400 -0.085 0.000 2.123 286 D HA -0.111 4.528 4.640 -0.001 0.000 0.196 286 D C 2.332 178.574 176.300 -0.095 0.000 0.992 286 D CA 0.581 54.536 54.000 -0.075 0.000 0.833 286 D CB -0.150 40.611 40.800 -0.064 0.000 0.954 286 D HN 0.110 nan 8.370 nan 0.000 0.455 287 V N 1.638 121.461 119.914 -0.153 0.000 2.261 287 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 287 V C 2.559 178.513 176.094 -0.234 0.000 1.047 287 V CA 1.040 63.210 62.300 -0.217 0.000 1.015 287 V CB -0.340 31.264 31.823 -0.365 0.000 0.642 287 V HN 0.153 nan 8.190 nan 0.000 0.446 288 I N -0.174 120.236 120.570 -0.268 0.000 2.454 288 I HA -0.208 3.961 4.170 -0.001 0.000 0.254 288 I C 2.326 178.431 176.117 -0.021 0.000 1.156 288 I CA 1.520 62.742 61.300 -0.129 0.000 1.433 288 I CB 0.015 37.959 38.000 -0.093 0.000 1.082 288 I HN 0.433 nan 8.210 nan 0.000 0.432 289 E N 0.169 120.344 120.200 -0.041 0.000 2.442 289 E HA -0.013 4.336 4.350 -0.001 0.000 0.195 289 E C 1.011 177.613 176.600 0.003 0.000 1.030 289 E CA 0.230 56.623 56.400 -0.011 0.000 0.869 289 E CB 0.109 29.796 29.700 -0.021 0.000 0.857 289 E HN 0.488 nan 8.360 nan 0.000 0.505 290 S N 1.734 117.432 115.700 -0.004 0.000 2.580 290 S HA 0.047 4.516 4.470 -0.001 0.000 0.266 290 S C -1.370 173.260 174.600 0.049 0.000 1.354 290 S CA -1.089 57.119 58.200 0.013 0.000 1.008 290 S CB 0.768 63.969 63.200 0.001 0.000 0.898 290 S HN -0.126 nan 8.310 nan 0.000 0.555 291 P HA -0.018 nan 4.420 nan 0.000 0.230 291 P C 0.621 178.002 177.300 0.136 0.000 1.158 291 P CA 0.828 63.980 63.100 0.086 0.000 0.769 291 P CB 0.030 31.772 31.700 0.070 0.000 0.807 292 Q N -0.322 119.551 119.800 0.121 0.000 2.451 292 Q HA 0.069 4.409 4.340 -0.001 0.000 0.206 292 Q C 1.029 177.195 176.000 0.277 0.000 0.947 292 Q CA 0.309 56.220 55.803 0.179 0.000 0.937 292 Q CB -0.545 28.228 28.738 0.058 0.000 1.025 292 Q HN 0.069 nan 8.270 nan 0.000 0.511 293 S N 0.939 116.764 115.700 0.208 0.000 2.422 293 S HA 0.228 4.697 4.470 -0.001 0.000 0.283 293 S C 0.601 175.274 174.600 0.120 0.000 1.163 293 S CA -0.512 57.830 58.200 0.238 0.000 1.054 293 S CB -0.100 63.227 63.200 0.212 0.000 0.967 293 S HN 0.414 nan 8.310 nan 0.000 0.499 294 I N 3.482 124.065 120.570 0.021 0.000 3.856 294 I HA 0.289 4.459 4.170 -0.001 0.000 0.333 294 I C 1.157 177.203 176.117 -0.118 0.000 1.525 294 I CA -0.366 60.825 61.300 -0.183 0.000 1.173 294 I CB 0.008 37.624 38.000 -0.640 0.000 1.175 294 I HN 0.366 nan 8.210 nan 0.000 0.424 295 V N 1.456 121.367 119.914 -0.004 0.000 2.282 295 V HA -0.306 3.814 4.120 -0.001 0.000 0.249 295 V C 2.424 178.510 176.094 -0.012 0.000 1.057 295 V CA 2.397 64.700 62.300 0.005 0.000 1.032 295 V CB -0.236 31.637 31.823 0.083 0.000 0.645 295 V HN 0.493 nan 8.190 nan 0.000 0.447 296 I N -0.548 120.021 120.570 -0.002 0.000 2.193 296 I HA -0.073 4.096 4.170 -0.001 0.000 0.240 296 I C -0.144 175.966 176.117 -0.011 0.000 1.084 296 I CA 1.649 62.949 61.300 0.000 0.000 1.365 296 I CB -1.684 36.325 38.000 0.016 0.000 1.064 296 I HN 0.304 nan 8.210 nan 0.000 0.410 297 P HA -0.224 nan 4.420 nan 0.000 0.216 297 P C 1.621 178.904 177.300 -0.029 0.000 1.150 297 P CA 1.508 64.612 63.100 0.006 0.000 0.843 297 P CB 0.018 31.722 31.700 0.007 0.000 0.787 298 E N -0.232 119.923 120.200 -0.076 0.000 2.017 298 E HA -0.226 4.123 4.350 -0.001 0.000 0.193 298 E C 2.000 178.562 176.600 -0.062 0.000 0.997 298 E CA 1.425 57.780 56.400 -0.075 0.000 0.804 298 E CB -0.708 28.947 29.700 -0.074 0.000 0.757 298 E HN 0.038 nan 8.360 nan 0.000 0.448 299 A N 1.358 124.154 122.820 -0.041 0.000 1.917 299 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 299 A C 2.463 180.022 177.584 -0.042 0.000 1.182 299 A CA 2.420 54.438 52.037 -0.031 0.000 0.633 299 A CB -1.100 17.894 19.000 -0.009 0.000 0.819 299 A HN 0.486 nan 8.150 nan 0.000 0.448 300 A N 0.063 122.861 122.820 -0.036 0.000 1.908 300 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 300 A C 1.847 179.383 177.584 -0.080 0.000 1.181 300 A CA 1.839 53.852 52.037 -0.040 0.000 0.627 300 A CB -0.973 18.016 19.000 -0.017 0.000 0.818 300 A HN 0.745 nan 8.150 nan 0.000 0.445 301 N N -1.012 117.627 118.700 -0.103 0.000 2.519 301 N HA -0.109 4.630 4.740 -0.001 0.000 0.186 301 N C 1.645 177.022 175.510 -0.223 0.000 1.062 301 N CA 0.154 53.098 53.050 -0.177 0.000 0.910 301 N CB -0.046 38.328 38.487 -0.189 0.000 0.958 301 N HN 0.255 nan 8.380 nan 0.000 0.445 302 R N 1.218 121.622 120.500 -0.161 0.000 2.152 302 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 302 R C 1.794 177.998 176.300 -0.160 0.000 1.117 302 R CA 0.842 56.850 56.100 -0.153 0.000 0.981 302 R CB -0.383 29.871 30.300 -0.076 0.000 0.870 302 R HN 0.521 nan 8.270 nan 0.000 0.451 303 E N 0.176 120.289 120.200 -0.145 0.000 2.106 303 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 303 E C 1.635 178.108 176.600 -0.212 0.000 0.984 303 E CA 0.819 57.132 56.400 -0.146 0.000 0.806 303 E CB 0.086 29.714 29.700 -0.119 0.000 0.750 303 E HN 0.059 nan 8.360 nan 0.000 0.458 304 I N 1.222 121.635 120.570 -0.262 0.000 2.133 304 I HA -0.273 3.896 4.170 -0.001 0.000 0.238 304 I C 2.663 178.518 176.117 -0.436 0.000 1.074 304 I CA 1.562 62.662 61.300 -0.332 0.000 1.342 304 I CB -0.864 36.909 38.000 -0.378 0.000 1.053 304 I HN 0.144 nan 8.210 nan 0.000 0.404 305 S N 1.010 116.360 115.700 -0.583 0.000 2.387 305 S HA -0.261 4.209 4.470 -0.001 0.000 0.230 305 S C 2.197 176.553 174.600 -0.407 0.000 1.035 305 S CA 1.263 58.991 58.200 -0.787 0.000 1.014 305 S CB -1.105 61.648 63.200 -0.745 0.000 0.836 305 S HN 0.412 nan 8.310 nan 0.000 0.466 306 A N 1.608 124.241 122.820 -0.311 0.000 1.898 306 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 306 A C 2.448 179.846 177.584 -0.309 0.000 1.181 306 A CA 1.864 53.728 52.037 -0.289 0.000 0.620 306 A CB -1.515 17.372 19.000 -0.189 0.000 0.819 306 A HN 0.564 nan 8.150 nan 0.000 0.442 307 T N -0.299 114.095 114.554 -0.266 0.000 2.821 307 T HA -0.093 4.256 4.350 -0.001 0.000 0.267 307 T C 1.885 176.438 174.700 -0.244 0.000 1.046 307 T CA 1.505 63.463 62.100 -0.237 0.000 1.139 307 T CB -0.346 68.391 68.868 -0.218 0.000 0.871 307 T HN 0.151 nan 8.240 nan 0.000 0.454 308 V N 1.198 120.965 119.914 -0.245 0.000 2.261 308 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 308 V C 2.670 178.638 176.094 -0.210 0.000 1.047 308 V CA 1.347 63.538 62.300 -0.182 0.000 1.015 308 V CB -0.739 31.051 31.823 -0.056 0.000 0.642 308 V HN 0.299 nan 8.190 nan 0.000 0.446 309 V N -0.522 119.213 119.914 -0.299 0.000 2.287 309 V HA -0.252 3.868 4.120 -0.001 0.000 0.248 309 V C 2.409 178.263 176.094 -0.401 0.000 1.053 309 V CA 1.830 63.830 62.300 -0.500 0.000 1.027 309 V CB -0.631 30.643 31.823 -0.914 0.000 0.646 309 V HN 0.397 nan 8.190 nan 0.000 0.447 310 L N 0.143 121.125 121.223 -0.402 0.000 2.079 310 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 310 L C 2.432 179.187 176.870 -0.192 0.000 1.081 310 L CA 2.086 56.743 54.840 -0.305 0.000 0.752 310 L CB -0.975 40.918 42.059 -0.276 0.000 0.896 310 L HN 0.380 nan 8.230 nan 0.000 0.433 311 K N -1.038 119.240 120.400 -0.204 0.000 2.002 311 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 311 K C 2.236 178.743 176.600 -0.155 0.000 1.048 311 K CA 1.103 57.276 56.287 -0.189 0.000 0.930 311 K CB -0.051 32.281 32.500 -0.279 0.000 0.714 311 K HN 0.107 nan 8.250 nan 0.000 0.438 312 R N 0.871 121.276 120.500 -0.159 0.000 2.096 312 R HA -0.157 4.183 4.340 -0.001 0.000 0.240 312 R C 2.452 178.712 176.300 -0.067 0.000 1.139 312 R CA 1.444 57.480 56.100 -0.106 0.000 0.952 312 R CB -1.012 29.224 30.300 -0.107 0.000 0.854 312 R HN 0.357 nan 8.270 nan 0.000 0.436 313 L N 0.537 121.714 121.223 -0.076 0.000 2.046 313 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 313 L C 2.615 179.475 176.870 -0.016 0.000 1.077 313 L CA 1.146 55.971 54.840 -0.025 0.000 0.747 313 L CB -0.527 41.528 42.059 -0.007 0.000 0.896 313 L HN 0.133 nan 8.230 nan 0.000 0.432 314 L N -0.360 120.844 121.223 -0.032 0.000 1.989 314 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 314 L C 2.551 179.412 176.870 -0.015 0.000 1.071 314 L CA 1.466 56.297 54.840 -0.015 0.000 0.749 314 L CB -0.591 41.456 42.059 -0.019 0.000 0.890 314 L HN 0.291 nan 8.230 nan 0.000 0.431 315 E N -0.379 119.803 120.200 -0.029 0.000 2.273 315 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 315 E C 1.388 177.976 176.600 -0.020 0.000 1.002 315 E CA 0.874 57.262 56.400 -0.019 0.000 0.828 315 E CB -0.229 29.454 29.700 -0.027 0.000 0.747 315 E HN 0.435 nan 8.360 nan 0.000 0.491 316 N N 0.360 119.042 118.700 -0.029 0.000 2.203 316 N HA 0.058 4.797 4.740 -0.001 0.000 0.207 316 N C -0.165 175.313 175.510 -0.053 0.000 1.130 316 N CA -0.109 52.904 53.050 -0.061 0.000 0.861 316 N CB 0.505 38.959 38.487 -0.054 0.000 1.005 316 N HN 0.069 nan 8.380 nan 0.000 0.507 317 L N 2.948 124.157 121.223 -0.024 0.000 2.456 317 L HA 0.160 4.499 4.340 -0.001 0.000 0.272 317 L C -1.173 175.686 176.870 -0.019 0.000 1.189 317 L CA -1.060 53.774 54.840 -0.011 0.000 0.846 317 L CB 0.167 42.230 42.059 0.007 0.000 1.111 317 L HN 0.124 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 -0.018 0.000 0.800 318 P CB 0.000 31.692 31.700 -0.013 0.000 0.726