REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2g7m_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMKKFTCVQ DIGDLKSALA ESFEIKKDRF KYVELGRNKT LLMIFFNSSL DATA SEQUENCE RTRLSTQKAA LNLGMNVIVL DINQGAWKLE TERGVIMDGD KEEHLLEAIP DATA SEQUENCE VMGCYCDIIG VRSFARFENR EYDYNEVIIN QFIQHSGRPV FSMEAATRHP DATA SEQUENCE LQSFADLITI EEYKKTARPK VVMTWAPHPR PLPQAVPNSF AEWMNATDYE DATA SEQUENCE FVITHPEGYE LDPKFVGNAR VEYDQMKAFE GADFIYAKNW AAYLGDNYGQ DATA SEQUENCE ILSTDRNWTV GDRQMAVTNN AYFMHCLPVR RNMIVTDDVI ESPQSIVIPE DATA SEQUENCE AANREISATV VLKRLLENLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.717 174.600 0.194 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -1 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 0 H N 1.215 120.273 119.070 -0.019 0.000 2.336 0 H HA 0.475 5.033 4.556 0.003 0.000 0.230 0 H C -0.822 174.505 175.328 -0.002 0.000 1.426 0 H CA -0.460 55.582 56.048 -0.011 0.000 1.359 0 H CB 0.649 30.406 29.762 -0.010 0.000 1.555 0 H HN 0.330 nan 8.280 nan 0.000 0.512 1 M N 2.590 122.252 119.600 0.103 0.000 2.227 1 M HA 0.045 4.527 4.480 0.003 0.000 0.349 1 M C 0.217 176.557 176.300 0.067 0.000 1.443 1 M CA 0.472 55.819 55.300 0.079 0.000 1.110 1 M CB 0.272 32.909 32.600 0.061 0.000 1.773 1 M HN 0.401 nan 8.290 nan 0.000 0.463 2 K N 3.724 124.168 120.400 0.074 0.000 2.367 2 K HA 0.157 4.478 4.320 0.003 0.000 0.195 2 K C -0.304 176.350 176.600 0.090 0.000 1.060 2 K CA 0.344 56.668 56.287 0.061 0.000 1.022 2 K CB 0.562 33.088 32.500 0.043 0.000 0.894 2 K HN 0.658 nan 8.250 nan 0.000 0.540 3 K N -0.750 119.726 120.400 0.125 0.000 2.614 3 K HA 0.326 4.647 4.320 0.003 0.000 0.293 3 K C -1.760 175.008 176.600 0.280 0.000 1.045 3 K CA -0.942 55.451 56.287 0.175 0.000 0.880 3 K CB 1.060 33.627 32.500 0.112 0.000 1.552 3 K HN -0.127 nan 8.250 nan 0.000 0.404 4 F N 1.781 121.805 119.950 0.124 0.000 3.228 4 F HA 0.306 4.834 4.527 0.002 0.000 0.385 4 F C -0.304 175.589 175.800 0.155 0.000 1.247 4 F CA -0.097 57.983 58.000 0.134 0.000 1.211 4 F CB 1.622 40.715 39.000 0.155 0.000 1.719 4 F HN 0.797 nan 8.300 nan 0.000 0.630 5 T N -1.089 113.329 114.554 -0.226 0.000 2.980 5 T HA 0.310 4.661 4.350 0.003 0.000 0.252 5 T C 0.466 175.036 174.700 -0.217 0.000 0.962 5 T CA 0.688 62.683 62.100 -0.175 0.000 0.932 5 T CB -0.304 68.526 68.868 -0.063 0.000 1.188 5 T HN 0.579 nan 8.240 nan 0.000 0.500 6 C N -0.684 118.459 119.300 -0.262 0.000 3.080 6 C HA 0.845 5.307 4.460 0.003 0.000 0.307 6 C C 1.686 176.512 174.990 -0.273 0.000 1.311 6 C CA -0.521 58.401 59.018 -0.161 0.000 1.533 6 C CB 1.147 28.826 27.740 -0.102 0.000 1.970 6 C HN 0.040 nan 8.230 nan 0.000 0.467 7 V N 1.308 120.994 119.914 -0.379 0.000 2.568 7 V HA -0.211 3.911 4.120 0.003 0.000 0.253 7 V C 2.365 178.082 176.094 -0.628 0.000 1.072 7 V CA 2.572 64.287 62.300 -0.975 0.000 1.084 7 V CB -0.696 30.057 31.823 -1.784 0.000 0.676 7 V HN 0.989 nan 8.190 nan 0.000 0.469 8 Q N 0.085 119.652 119.800 -0.388 0.000 2.096 8 Q HA -0.194 4.148 4.340 0.003 0.000 0.204 8 Q C 1.957 177.845 176.000 -0.187 0.000 0.982 8 Q CA 2.184 57.827 55.803 -0.266 0.000 0.850 8 Q CB -0.509 28.117 28.738 -0.186 0.000 0.901 8 Q HN 0.677 nan 8.270 nan 0.000 0.422 9 D N -0.287 120.031 120.400 -0.136 0.000 2.221 9 D HA -0.149 4.492 4.640 0.003 0.000 0.204 9 D C 1.501 177.838 176.300 0.061 0.000 0.982 9 D CA 0.759 54.759 54.000 0.000 0.000 0.857 9 D CB -0.030 40.821 40.800 0.085 0.000 0.934 9 D HN 0.219 nan 8.370 nan 0.000 0.475 10 I N -0.088 120.484 120.570 0.002 0.000 2.928 10 I HA 0.040 4.212 4.170 0.003 0.000 0.266 10 I C 1.423 177.467 176.117 -0.123 0.000 1.234 10 I CA 0.863 62.142 61.300 -0.036 0.000 1.483 10 I CB -0.277 37.630 38.000 -0.154 0.000 1.097 10 I HN 0.128 nan 8.210 nan 0.000 0.455 11 G N 0.471 109.180 108.800 -0.151 0.000 2.512 11 G HA2 -0.361 3.600 3.960 0.003 0.000 0.254 11 G HA3 -0.361 3.600 3.960 0.003 0.000 0.254 11 G C -0.204 174.598 174.900 -0.162 0.000 1.199 11 G CA 0.111 45.129 45.100 -0.137 0.000 0.941 11 G HN 0.508 nan 8.290 nan 0.000 0.569 12 D N 1.224 121.554 120.400 -0.117 0.000 2.382 12 D HA 0.361 5.003 4.640 0.003 0.000 0.259 12 D C 1.982 178.224 176.300 -0.097 0.000 1.224 12 D CA 0.203 54.141 54.000 -0.104 0.000 0.894 12 D CB 0.240 40.999 40.800 -0.069 0.000 1.127 12 D HN 0.478 nan 8.370 nan 0.000 0.487 13 L N 3.734 124.885 121.223 -0.119 0.000 2.042 13 L HA -0.194 4.147 4.340 0.003 0.000 0.210 13 L C 2.452 179.326 176.870 0.006 0.000 1.076 13 L CA 1.218 56.010 54.840 -0.080 0.000 0.749 13 L CB -0.496 41.499 42.059 -0.106 0.000 0.893 13 L HN 0.579 nan 8.230 nan 0.000 0.432 14 K N 0.564 120.964 120.400 -0.000 0.000 2.001 14 K HA -0.238 4.084 4.320 0.003 0.000 0.214 14 K C 2.335 178.973 176.600 0.063 0.000 1.050 14 K CA 2.277 58.586 56.287 0.037 0.000 0.934 14 K CB -0.109 32.400 32.500 0.014 0.000 0.718 14 K HN 0.376 nan 8.250 nan 0.000 0.443 15 S N 0.297 116.018 115.700 0.035 0.000 2.402 15 S HA -0.079 4.393 4.470 0.003 0.000 0.229 15 S C 2.209 176.850 174.600 0.070 0.000 1.021 15 S CA 0.893 59.119 58.200 0.044 0.000 0.974 15 S CB -0.383 62.825 63.200 0.013 0.000 0.800 15 S HN 0.446 nan 8.310 nan 0.000 0.484 16 A N 2.351 125.209 122.820 0.063 0.000 1.877 16 A HA 0.102 4.423 4.320 0.003 0.000 0.216 16 A C 2.327 180.048 177.584 0.229 0.000 1.186 16 A CA 1.515 53.621 52.037 0.116 0.000 0.620 16 A CB -0.976 18.033 19.000 0.015 0.000 0.822 16 A HN 0.523 nan 8.150 nan 0.000 0.443 17 L N -0.765 120.598 121.223 0.234 0.000 2.131 17 L HA -0.204 4.138 4.340 0.003 0.000 0.210 17 L C 3.087 180.138 176.870 0.302 0.000 1.092 17 L CA 0.899 55.904 54.840 0.276 0.000 0.759 17 L CB -0.574 41.688 42.059 0.337 0.000 0.903 17 L HN 0.466 nan 8.230 nan 0.000 0.435 18 A N 0.197 123.158 122.820 0.235 0.000 1.865 18 A HA -0.248 4.074 4.320 0.003 0.000 0.217 18 A C 2.178 179.868 177.584 0.177 0.000 1.191 18 A CA 1.865 54.029 52.037 0.211 0.000 0.623 18 A CB -0.533 18.543 19.000 0.128 0.000 0.826 18 A HN 0.454 nan 8.150 nan 0.000 0.444 19 E N -0.017 120.254 120.200 0.120 0.000 2.118 19 E HA -0.143 4.209 4.350 0.003 0.000 0.195 19 E C 2.353 178.976 176.600 0.037 0.000 0.992 19 E CA 1.272 57.720 56.400 0.079 0.000 0.804 19 E CB -0.223 29.501 29.700 0.041 0.000 0.741 19 E HN 0.601 nan 8.360 nan 0.000 0.458 20 S N 0.847 116.537 115.700 -0.016 0.000 2.365 20 S HA -0.173 4.298 4.470 0.003 0.000 0.221 20 S C 1.728 176.177 174.600 -0.251 0.000 1.037 20 S CA 1.383 59.444 58.200 -0.233 0.000 1.060 20 S CB -0.495 62.447 63.200 -0.429 0.000 0.974 20 S HN 0.224 nan 8.310 nan 0.000 0.427 21 F N 1.710 121.661 119.950 0.001 0.000 2.333 21 F HA -0.040 4.491 4.527 0.006 0.000 0.300 21 F C 2.489 178.294 175.800 0.008 0.000 1.083 21 F CA 0.944 58.944 58.000 0.000 0.000 1.395 21 F CB -0.290 38.717 39.000 0.011 0.000 1.056 21 F HN 0.296 nan 8.300 nan 0.000 0.529 22 E N 1.112 121.414 120.200 0.170 0.000 2.051 22 E HA -0.210 4.142 4.350 0.003 0.000 0.192 22 E C 2.227 178.879 176.600 0.086 0.000 0.991 22 E CA 1.528 58.004 56.400 0.128 0.000 0.799 22 E CB -0.195 29.589 29.700 0.140 0.000 0.748 22 E HN 0.427 nan 8.360 nan 0.000 0.449 23 I N 0.742 121.346 120.570 0.057 0.000 2.394 23 I HA -0.226 3.945 4.170 0.003 0.000 0.251 23 I C 2.435 178.534 176.117 -0.030 0.000 1.136 23 I CA 0.867 62.176 61.300 0.015 0.000 1.425 23 I CB -0.197 37.790 38.000 -0.022 0.000 1.079 23 I HN 0.047 nan 8.210 nan 0.000 0.425 24 K N 0.849 121.228 120.400 -0.035 0.000 2.063 24 K HA -0.215 4.106 4.320 0.003 0.000 0.208 24 K C 2.150 178.761 176.600 0.019 0.000 1.048 24 K CA 1.388 57.659 56.287 -0.027 0.000 0.928 24 K CB -0.085 32.413 32.500 -0.003 0.000 0.713 24 K HN 0.033 nan 8.250 nan 0.000 0.442 25 K N 0.770 121.200 120.400 0.050 0.000 2.062 25 K HA -0.066 4.255 4.320 0.003 0.000 0.205 25 K C 0.419 177.038 176.600 0.033 0.000 1.051 25 K CA 1.035 57.352 56.287 0.050 0.000 0.941 25 K CB 0.169 32.706 32.500 0.062 0.000 0.719 25 K HN -0.030 nan 8.250 nan 0.000 0.440 26 D N -0.511 119.902 120.400 0.021 0.000 2.441 26 D HA 0.128 4.770 4.640 0.003 0.000 0.287 26 D C 0.486 176.783 176.300 -0.004 0.000 1.198 26 D CA -0.181 53.827 54.000 0.013 0.000 0.894 26 D CB 0.488 41.278 40.800 -0.017 0.000 1.070 26 D HN -0.199 nan 8.370 nan 0.000 0.499 27 R N 1.428 121.925 120.500 -0.005 0.000 2.112 27 R HA -0.125 4.216 4.340 0.003 0.000 0.242 27 R C 1.006 177.136 176.300 -0.283 0.000 1.137 27 R CA 1.684 57.692 56.100 -0.154 0.000 0.944 27 R CB -0.456 29.725 30.300 -0.199 0.000 0.857 27 R HN 0.312 nan 8.270 nan 0.000 0.435 28 F N 0.555 120.491 119.950 -0.024 0.000 2.660 28 F HA 0.283 4.811 4.527 0.003 0.000 0.297 28 F C 1.624 177.379 175.800 -0.075 0.000 1.132 28 F CA -0.175 57.810 58.000 -0.025 0.000 1.372 28 F CB -0.076 38.911 39.000 -0.020 0.000 1.003 28 F HN 0.037 nan 8.300 nan 0.000 0.524 29 K N 0.255 120.627 120.400 -0.047 0.000 2.113 29 K HA -0.211 4.111 4.320 0.003 0.000 0.208 29 K C 0.431 176.759 176.600 -0.454 0.000 1.047 29 K CA 1.785 57.890 56.287 -0.303 0.000 0.928 29 K CB -0.151 32.035 32.500 -0.522 0.000 0.716 29 K HN 0.374 nan 8.250 nan 0.000 0.446 30 Y N -0.605 119.711 120.300 0.027 0.000 2.720 30 Y HA 0.122 4.673 4.550 0.002 0.000 0.277 30 Y C 1.071 176.993 175.900 0.036 0.000 1.144 30 Y CA -0.476 57.635 58.100 0.020 0.000 1.221 30 Y CB 0.732 39.187 38.460 -0.009 0.000 1.163 30 Y HN -0.146 nan 8.280 nan 0.000 0.537 31 V N 0.408 120.416 119.914 0.157 0.000 2.828 31 V HA -0.221 3.901 4.120 0.003 0.000 0.260 31 V C 1.725 177.894 176.094 0.126 0.000 1.101 31 V CA 2.021 64.426 62.300 0.175 0.000 1.123 31 V CB 0.078 32.047 31.823 0.243 0.000 0.704 31 V HN 0.437 nan 8.190 nan 0.000 0.493 32 E N -0.865 119.400 120.200 0.109 0.000 2.400 32 E HA 0.009 4.360 4.350 0.003 0.000 0.195 32 E C 1.849 178.501 176.600 0.087 0.000 1.012 32 E CA 0.337 56.787 56.400 0.084 0.000 0.875 32 E CB 0.071 29.810 29.700 0.065 0.000 0.859 32 E HN 0.536 nan 8.360 nan 0.000 0.498 33 L N 0.804 122.097 121.223 0.116 0.000 2.013 33 L HA -0.093 4.248 4.340 0.003 0.000 0.212 33 L C 1.812 178.716 176.870 0.056 0.000 1.073 33 L CA 2.312 57.207 54.840 0.092 0.000 0.753 33 L CB -0.768 41.353 42.059 0.103 0.000 0.890 33 L HN 0.123 nan 8.230 nan 0.000 0.432 34 G N -0.938 107.895 108.800 0.055 0.000 3.314 34 G HA2 0.016 3.978 3.960 0.003 0.000 0.238 34 G HA3 0.016 3.978 3.960 0.003 0.000 0.238 34 G C 0.661 175.589 174.900 0.047 0.000 1.184 34 G CA -0.374 44.751 45.100 0.042 0.000 0.806 34 G HN 0.336 nan 8.290 nan 0.000 0.536 35 R N 0.799 121.329 120.500 0.050 0.000 2.583 35 R HA -0.053 4.289 4.340 0.003 0.000 0.274 35 R C 0.327 176.652 176.300 0.041 0.000 0.998 35 R CA 0.174 56.301 56.100 0.046 0.000 1.081 35 R CB 0.057 30.383 30.300 0.043 0.000 0.940 35 R HN 0.204 nan 8.270 nan 0.000 0.413 36 N N 1.614 120.338 118.700 0.040 0.000 2.714 36 N HA -0.173 4.569 4.740 0.003 0.000 0.250 36 N C -1.391 174.144 175.510 0.042 0.000 1.117 36 N CA 1.310 54.383 53.050 0.039 0.000 0.719 36 N CB -0.418 38.090 38.487 0.034 0.000 1.081 36 N HN 0.535 nan 8.380 nan 0.000 0.557 37 K N 0.666 121.093 120.400 0.045 0.000 2.292 37 K HA 0.446 4.767 4.320 0.003 0.000 0.257 37 K C -0.031 176.603 176.600 0.057 0.000 0.940 37 K CA -0.246 56.070 56.287 0.048 0.000 0.811 37 K CB 1.604 34.130 32.500 0.042 0.000 1.120 37 K HN -0.093 nan 8.250 nan 0.000 0.428 38 T N 2.961 117.554 114.554 0.066 0.000 2.771 38 T HA 0.338 4.690 4.350 0.003 0.000 0.281 38 T C -0.366 174.388 174.700 0.090 0.000 0.982 38 T CA -0.645 61.501 62.100 0.076 0.000 0.978 38 T CB 0.795 69.712 68.868 0.081 0.000 0.930 38 T HN 0.305 nan 8.240 nan 0.000 0.447 39 L N 4.704 125.985 121.223 0.098 0.000 2.295 39 L HA 0.728 5.070 4.340 0.003 0.000 0.285 39 L C -1.099 175.837 176.870 0.110 0.000 1.035 39 L CA -0.870 54.044 54.840 0.125 0.000 0.806 39 L CB 0.969 43.119 42.059 0.152 0.000 1.214 39 L HN 0.529 nan 8.230 nan 0.000 0.426 40 L N 6.150 127.429 121.223 0.093 0.000 2.294 40 L HA 0.568 4.910 4.340 0.003 0.000 0.283 40 L C -0.881 175.987 176.870 -0.004 0.000 1.015 40 L CA -0.205 54.673 54.840 0.064 0.000 0.831 40 L CB 1.108 43.213 42.059 0.077 0.000 1.217 40 L HN 0.717 nan 8.230 nan 0.000 0.420 41 M N 6.573 126.179 119.600 0.010 0.000 2.113 41 M HA 0.457 4.938 4.480 0.003 0.000 0.352 41 M C -0.836 175.392 176.300 -0.121 0.000 1.170 41 M CA 0.016 55.267 55.300 -0.082 0.000 1.053 41 M CB 1.048 33.709 32.600 0.103 0.000 1.601 41 M HN 0.463 nan 8.290 nan 0.000 0.459 42 I N 3.475 123.838 120.570 -0.346 0.000 2.378 42 I HA 0.437 4.609 4.170 0.003 0.000 0.291 42 I C -1.122 174.666 176.117 -0.549 0.000 0.992 42 I CA -0.453 60.654 61.300 -0.321 0.000 1.154 42 I CB 1.128 38.967 38.000 -0.268 0.000 1.315 42 I HN 0.497 nan 8.210 nan 0.000 0.448 43 F N 5.081 124.857 119.950 -0.289 0.000 2.467 43 F HA 0.412 4.940 4.527 0.002 0.000 0.336 43 F C 0.305 175.882 175.800 -0.372 0.000 1.123 43 F CA -0.323 57.527 58.000 -0.250 0.000 0.964 43 F CB 1.323 40.217 39.000 -0.177 0.000 1.136 43 F HN 0.331 nan 8.300 nan 0.000 0.447 44 F N 0.812 120.746 119.950 -0.028 0.000 2.720 44 F HA 0.244 4.773 4.527 0.003 0.000 0.301 44 F C 0.239 175.956 175.800 -0.137 0.000 1.103 44 F CA -0.195 57.770 58.000 -0.058 0.000 1.291 44 F CB 0.138 39.097 39.000 -0.068 0.000 1.086 44 F HN 0.352 nan 8.300 nan 0.000 0.592 45 N N -1.873 116.788 118.700 -0.066 0.000 2.571 45 N HA 0.330 5.072 4.740 0.003 0.000 0.273 45 N C -0.753 174.619 175.510 -0.230 0.000 1.340 45 N CA -0.697 52.146 53.050 -0.344 0.000 0.789 45 N CB 1.115 38.917 38.487 -1.141 0.000 1.514 45 N HN -0.311 nan 8.380 nan 0.000 0.499 46 S N -0.034 115.512 115.700 -0.257 0.000 2.572 46 S HA 0.457 4.929 4.470 0.003 0.000 0.267 46 S C -0.194 174.349 174.600 -0.096 0.000 1.361 46 S CA -0.100 58.008 58.200 -0.154 0.000 1.009 46 S CB 0.304 63.454 63.200 -0.084 0.000 0.888 46 S HN 0.517 nan 8.310 nan 0.000 0.553 47 S N 0.595 116.224 115.700 -0.119 0.000 2.602 47 S HA 0.294 4.766 4.470 0.003 0.000 0.301 47 S C -0.346 174.190 174.600 -0.106 0.000 1.091 47 S CA -0.753 57.418 58.200 -0.048 0.000 0.895 47 S CB 0.407 63.627 63.200 0.034 0.000 1.090 47 S HN 0.608 nan 8.310 nan 0.000 0.449 48 L N 4.147 125.364 121.223 -0.011 0.000 2.590 48 L HA 0.396 4.738 4.340 0.003 0.000 0.181 48 L C 2.190 179.069 176.870 0.015 0.000 1.134 48 L CA 0.415 55.242 54.840 -0.021 0.000 0.850 48 L CB -0.429 41.630 42.059 0.001 0.000 1.172 48 L HN 0.808 nan 8.230 nan 0.000 0.498 49 R N -0.335 120.200 120.500 0.058 0.000 2.070 49 R HA -0.142 4.200 4.340 0.003 0.000 0.233 49 R C 2.062 178.428 176.300 0.111 0.000 1.137 49 R CA 2.411 58.554 56.100 0.073 0.000 0.945 49 R CB -0.700 29.649 30.300 0.081 0.000 0.845 49 R HN 0.366 nan 8.270 nan 0.000 0.430 50 T N 0.560 115.226 114.554 0.187 0.000 2.746 50 T HA -0.187 4.164 4.350 0.003 0.000 0.267 50 T C 1.750 176.633 174.700 0.305 0.000 1.039 50 T CA 1.520 63.785 62.100 0.275 0.000 1.142 50 T CB -0.227 68.874 68.868 0.389 0.000 0.866 50 T HN 0.302 nan 8.240 nan 0.000 0.444 51 R N 0.246 120.881 120.500 0.225 0.000 2.083 51 R HA -0.098 4.244 4.340 0.003 0.000 0.237 51 R C 2.101 178.449 176.300 0.080 0.000 1.137 51 R CA 1.364 57.515 56.100 0.085 0.000 0.951 51 R CB -0.356 29.747 30.300 -0.329 0.000 0.851 51 R HN 0.229 nan 8.270 nan 0.000 0.434 52 L N 0.629 121.877 121.223 0.042 0.000 2.034 52 L HA -0.073 4.269 4.340 0.003 0.000 0.203 52 L C 2.718 179.616 176.870 0.047 0.000 1.074 52 L CA 2.105 56.964 54.840 0.032 0.000 0.748 52 L CB -0.934 41.132 42.059 0.012 0.000 0.905 52 L HN 0.362 nan 8.230 nan 0.000 0.439 53 S N -1.816 113.913 115.700 0.049 0.000 2.374 53 S HA -0.245 4.227 4.470 0.003 0.000 0.227 53 S C 1.923 176.542 174.600 0.031 0.000 1.037 53 S CA 1.996 60.211 58.200 0.025 0.000 1.024 53 S CB -1.081 62.129 63.200 0.016 0.000 0.861 53 S HN 0.472 nan 8.310 nan 0.000 0.456 54 T N 2.126 116.736 114.554 0.092 0.000 2.867 54 T HA -0.046 4.306 4.350 0.003 0.000 0.268 54 T C 2.023 176.776 174.700 0.089 0.000 1.057 54 T CA 1.494 63.659 62.100 0.108 0.000 1.136 54 T CB -0.342 68.666 68.868 0.234 0.000 0.874 54 T HN 0.574 nan 8.240 nan 0.000 0.466 55 Q N 0.570 120.426 119.800 0.094 0.000 2.079 55 Q HA -0.078 4.264 4.340 0.003 0.000 0.200 55 Q C 2.394 178.420 176.000 0.043 0.000 0.974 55 Q CA 1.115 56.964 55.803 0.076 0.000 0.840 55 Q CB -0.166 28.614 28.738 0.071 0.000 0.898 55 Q HN 0.222 nan 8.270 nan 0.000 0.430 56 K N 1.302 121.717 120.400 0.024 0.000 2.032 56 K HA -0.141 4.181 4.320 0.003 0.000 0.209 56 K C 1.865 178.436 176.600 -0.048 0.000 1.048 56 K CA 1.564 57.850 56.287 -0.001 0.000 0.927 56 K CB -0.614 31.877 32.500 -0.014 0.000 0.712 56 K HN 0.184 nan 8.250 nan 0.000 0.441 57 A N 0.612 123.394 122.820 -0.063 0.000 1.892 57 A HA -0.147 4.175 4.320 0.003 0.000 0.218 57 A C 2.417 179.951 177.584 -0.084 0.000 1.188 57 A CA 2.525 54.497 52.037 -0.109 0.000 0.631 57 A CB -1.298 17.628 19.000 -0.123 0.000 0.822 57 A HN 0.453 nan 8.150 nan 0.000 0.447 58 A N -0.525 122.277 122.820 -0.031 0.000 1.940 58 A HA -0.050 4.272 4.320 0.003 0.000 0.219 58 A C 2.173 179.768 177.584 0.019 0.000 1.176 58 A CA 1.565 53.602 52.037 0.001 0.000 0.631 58 A CB -0.591 18.436 19.000 0.045 0.000 0.814 58 A HN 0.497 nan 8.150 nan 0.000 0.446 59 L N -0.368 120.873 121.223 0.030 0.000 2.093 59 L HA -0.164 4.178 4.340 0.003 0.000 0.208 59 L C 2.094 179.020 176.870 0.092 0.000 1.085 59 L CA 0.938 55.827 54.840 0.082 0.000 0.755 59 L CB -0.646 41.482 42.059 0.114 0.000 0.904 59 L HN 0.340 nan 8.230 nan 0.000 0.435 60 N N 0.463 119.119 118.700 -0.074 0.000 2.272 60 N HA -0.132 4.609 4.740 0.003 0.000 0.185 60 N C 1.499 176.976 175.510 -0.054 0.000 1.014 60 N CA 1.218 54.088 53.050 -0.299 0.000 0.870 60 N CB -0.137 38.083 38.487 -0.445 0.000 0.975 60 N HN 0.362 nan 8.380 nan 0.000 0.433 61 L N -0.521 120.703 121.223 0.000 0.000 2.685 61 L HA 0.269 4.610 4.340 0.003 0.000 0.233 61 L C 0.975 177.891 176.870 0.078 0.000 1.173 61 L CA -0.196 54.673 54.840 0.049 0.000 0.961 61 L CB -0.224 41.840 42.059 0.008 0.000 1.217 61 L HN 0.068 nan 8.230 nan 0.000 0.478 62 G N 0.659 109.521 108.800 0.104 0.000 2.258 62 G HA2 -0.315 3.647 3.960 0.003 0.000 0.274 62 G HA3 -0.315 3.647 3.960 0.003 0.000 0.274 62 G C 0.301 175.244 174.900 0.072 0.000 1.021 62 G CA 0.377 45.537 45.100 0.100 0.000 0.798 62 G HN 0.313 nan 8.290 nan 0.000 0.507 63 M N -0.624 119.014 119.600 0.063 0.000 2.245 63 M HA 0.272 4.753 4.480 0.003 0.000 0.292 63 M C 0.800 177.135 176.300 0.059 0.000 1.176 63 M CA -0.310 55.024 55.300 0.056 0.000 1.035 63 M CB 0.630 33.261 32.600 0.051 0.000 1.440 63 M HN 0.228 nan 8.290 nan 0.000 0.494 64 N N -0.508 118.228 118.700 0.059 0.000 2.473 64 N HA 0.480 5.222 4.740 0.003 0.000 0.291 64 N C -1.565 173.984 175.510 0.066 0.000 1.083 64 N CA -0.597 52.487 53.050 0.057 0.000 0.951 64 N CB 1.689 40.209 38.487 0.054 0.000 1.164 64 N HN 0.196 nan 8.380 nan 0.000 0.480 65 V N 3.271 123.223 119.914 0.063 0.000 2.588 65 V HA 0.456 4.577 4.120 0.003 0.000 0.304 65 V C -0.389 175.744 176.094 0.066 0.000 1.042 65 V CA -0.588 61.756 62.300 0.073 0.000 0.877 65 V CB 1.568 33.436 31.823 0.075 0.000 0.996 65 V HN 0.574 nan 8.190 nan 0.000 0.425 66 I N 4.899 125.514 120.570 0.074 0.000 2.439 66 I HA 0.397 4.569 4.170 0.003 0.000 0.283 66 I C -0.661 175.501 176.117 0.075 0.000 1.023 66 I CA -0.704 60.634 61.300 0.064 0.000 1.100 66 I CB 2.049 40.087 38.000 0.064 0.000 1.238 66 I HN 0.267 nan 8.210 nan 0.000 0.445 67 V N 6.979 126.936 119.914 0.073 0.000 2.383 67 V HA 0.321 4.443 4.120 0.003 0.000 0.275 67 V C -0.069 176.068 176.094 0.072 0.000 1.036 67 V CA -0.462 61.901 62.300 0.104 0.000 0.889 67 V CB 1.905 33.788 31.823 0.100 0.000 0.985 67 V HN 0.450 nan 8.190 nan 0.000 0.459 68 L N 4.833 126.106 121.223 0.083 0.000 2.319 68 L HA 0.557 4.898 4.340 0.003 0.000 0.281 68 L C -0.630 176.251 176.870 0.020 0.000 1.005 68 L CA -0.160 54.697 54.840 0.028 0.000 0.828 68 L CB 1.688 43.754 42.059 0.012 0.000 1.227 68 L HN 0.584 nan 8.230 nan 0.000 0.415 69 D N 6.156 126.543 120.400 -0.020 0.000 2.564 69 D HA 0.235 4.876 4.640 0.003 0.000 0.226 69 D C 0.694 176.928 176.300 -0.109 0.000 1.149 69 D CA -0.010 53.959 54.000 -0.052 0.000 0.994 69 D CB 0.763 41.517 40.800 -0.076 0.000 1.029 69 D HN 0.515 nan 8.370 nan 0.000 0.517 70 I N 1.867 122.328 120.570 -0.181 0.000 2.932 70 I HA -0.253 3.919 4.170 0.003 0.000 0.295 70 I C 1.019 177.047 176.117 -0.147 0.000 1.227 70 I CA 0.792 61.973 61.300 -0.198 0.000 1.429 70 I CB 0.347 38.120 38.000 -0.379 0.000 1.339 70 I HN 0.409 nan 8.210 nan 0.000 0.589 71 N N 2.517 121.168 118.700 -0.082 0.000 2.884 71 N HA -0.212 4.529 4.740 0.003 0.000 0.193 71 N C 0.746 176.216 175.510 -0.067 0.000 1.204 71 N CA 1.616 54.642 53.050 -0.040 0.000 1.296 71 N CB -0.723 37.755 38.487 -0.016 0.000 0.951 71 N HN 0.692 nan 8.380 nan 0.000 0.548 72 Q N -0.250 119.495 119.800 -0.092 0.000 2.252 72 Q HA 0.258 4.600 4.340 0.003 0.000 0.195 72 Q C 2.107 178.024 176.000 -0.138 0.000 0.974 72 Q CA 1.237 56.980 55.803 -0.099 0.000 0.846 72 Q CB -0.101 28.583 28.738 -0.089 0.000 0.943 72 Q HN 0.392 nan 8.270 nan 0.000 0.516 73 G N 0.253 108.966 108.800 -0.145 0.000 2.603 73 G HA2 0.294 4.256 3.960 0.003 0.000 0.214 73 G HA3 0.294 4.256 3.960 0.003 0.000 0.214 73 G C 0.490 175.222 174.900 -0.279 0.000 1.140 73 G CA 0.610 45.601 45.100 -0.182 0.000 0.800 73 G HN 0.344 nan 8.290 nan 0.000 0.533 74 A N -0.462 122.208 122.820 -0.251 0.000 3.068 74 A HA 0.730 5.051 4.320 0.003 0.000 0.229 74 A C -1.242 176.089 177.584 -0.421 0.000 1.561 74 A CA -0.842 50.996 52.037 -0.332 0.000 0.876 74 A CB 0.334 19.288 19.000 -0.077 0.000 1.700 74 A HN 0.244 nan 8.150 nan 0.000 0.535 75 W N 0.597 121.908 121.300 0.019 0.000 2.478 75 W HA 0.552 5.214 4.660 0.003 0.000 0.318 75 W C -0.233 176.307 176.519 0.036 0.000 1.062 75 W CA -0.544 56.816 57.345 0.026 0.000 1.210 75 W CB 0.870 30.348 29.460 0.031 0.000 1.325 75 W HN 0.442 nan 8.180 nan 0.000 0.496 76 K N 3.215 123.760 120.400 0.242 0.000 2.484 76 K HA 0.129 4.451 4.320 0.003 0.000 0.280 76 K C -0.217 176.487 176.600 0.175 0.000 1.013 76 K CA -0.023 56.367 56.287 0.171 0.000 1.029 76 K CB 0.341 32.920 32.500 0.131 0.000 0.902 76 K HN 0.347 nan 8.250 nan 0.000 0.481 77 L N 2.090 123.411 121.223 0.163 0.000 2.357 77 L HA 0.230 4.572 4.340 0.003 0.000 0.273 77 L C 0.274 177.148 176.870 0.007 0.000 1.080 77 L CA -0.793 54.111 54.840 0.106 0.000 0.803 77 L CB 0.995 43.149 42.059 0.158 0.000 1.174 77 L HN 0.568 nan 8.230 nan 0.000 0.443 78 E N 0.554 120.681 120.200 -0.121 0.000 2.081 78 E HA 0.094 4.446 4.350 0.003 0.000 0.281 78 E C 0.444 176.750 176.600 -0.490 0.000 0.986 78 E CA -0.171 56.093 56.400 -0.228 0.000 0.796 78 E CB 1.538 31.125 29.700 -0.188 0.000 1.085 78 E HN 0.566 nan 8.360 nan 0.000 0.398 79 T N 2.530 116.940 114.554 -0.239 0.000 2.937 79 T HA -0.023 4.329 4.350 0.003 0.000 0.260 79 T C 0.408 175.060 174.700 -0.080 0.000 1.051 79 T CA 0.556 62.562 62.100 -0.157 0.000 1.141 79 T CB -0.096 68.759 68.868 -0.021 0.000 0.879 79 T HN 0.546 nan 8.240 nan 0.000 0.459 80 E N 1.403 121.576 120.200 -0.045 0.000 2.338 80 E HA 0.198 4.549 4.350 0.003 0.000 0.272 80 E C -0.082 176.672 176.600 0.256 0.000 1.029 80 E CA -0.550 55.892 56.400 0.071 0.000 0.872 80 E CB 0.631 30.345 29.700 0.023 0.000 1.015 80 E HN 0.280 nan 8.360 nan 0.000 0.417 81 R N 2.218 122.854 120.500 0.226 0.000 2.457 81 R HA 0.343 4.684 4.340 0.003 0.000 0.284 81 R C 0.376 176.726 176.300 0.083 0.000 1.024 81 R CA 0.732 56.944 56.100 0.187 0.000 1.025 81 R CB 0.853 31.205 30.300 0.086 0.000 1.063 81 R HN 0.779 nan 8.270 nan 0.000 0.493 82 G N 1.496 110.311 108.800 0.024 0.000 2.147 82 G HA2 -0.225 3.736 3.960 0.003 0.000 0.244 82 G HA3 -0.225 3.736 3.960 0.003 0.000 0.244 82 G C -0.298 174.618 174.900 0.027 0.000 1.005 82 G CA 0.230 45.335 45.100 0.009 0.000 0.713 82 G HN 0.430 nan 8.290 nan 0.000 0.515 83 V N 0.698 120.646 119.914 0.056 0.000 2.837 83 V HA 0.574 4.695 4.120 0.003 0.000 0.310 83 V C 1.065 177.184 176.094 0.041 0.000 1.059 83 V CA -0.834 61.496 62.300 0.050 0.000 1.004 83 V CB 1.886 33.748 31.823 0.066 0.000 1.045 83 V HN 0.265 nan 8.190 nan 0.000 0.465 84 I N 3.171 123.758 120.570 0.028 0.000 2.301 84 I HA 0.238 4.410 4.170 0.003 0.000 0.292 84 I C 0.460 176.593 176.117 0.027 0.000 1.046 84 I CA 0.033 61.345 61.300 0.020 0.000 1.282 84 I CB 0.959 38.966 38.000 0.011 0.000 1.409 84 I HN 0.535 nan 8.210 nan 0.000 0.484 85 M N 6.211 125.830 119.600 0.032 0.000 3.709 85 M HA 0.003 4.485 4.480 0.003 0.000 0.197 85 M C -0.038 176.271 176.300 0.016 0.000 1.511 85 M CA 0.133 55.453 55.300 0.033 0.000 1.688 85 M CB -0.712 31.914 32.600 0.045 0.000 1.109 85 M HN 0.457 nan 8.290 nan 0.000 0.561 86 D N -0.620 119.789 120.400 0.015 0.000 2.895 86 D HA 0.351 4.992 4.640 0.003 0.000 0.258 86 D C 0.438 176.746 176.300 0.014 0.000 1.311 86 D CA -0.217 53.789 54.000 0.010 0.000 0.843 86 D CB 0.261 41.065 40.800 0.008 0.000 1.055 86 D HN 0.427 nan 8.370 nan 0.000 0.486 87 G N -0.082 108.728 108.800 0.018 0.000 3.111 87 G HA2 0.102 4.064 3.960 0.003 0.000 0.158 87 G HA3 0.102 4.064 3.960 0.003 0.000 0.158 87 G C 0.242 175.160 174.900 0.030 0.000 1.161 87 G CA -0.088 45.025 45.100 0.022 0.000 1.025 87 G HN 0.078 nan 8.290 nan 0.000 0.619 88 D N 0.223 120.643 120.400 0.034 0.000 2.126 88 D HA -0.054 4.587 4.640 0.003 0.000 0.190 88 D C 0.735 177.071 176.300 0.060 0.000 1.001 88 D CA 1.176 55.204 54.000 0.046 0.000 0.841 88 D CB 0.015 40.840 40.800 0.041 0.000 0.949 88 D HN 0.092 nan 8.370 nan 0.000 0.446 89 K N 0.516 120.947 120.400 0.052 0.000 2.218 89 K HA 0.169 4.491 4.320 0.003 0.000 0.276 89 K C 0.923 177.551 176.600 0.046 0.000 1.022 89 K CA 0.016 56.341 56.287 0.063 0.000 0.946 89 K CB 1.027 33.552 32.500 0.042 0.000 1.000 89 K HN -0.040 nan 8.250 nan 0.000 0.468 90 E N 1.039 121.273 120.200 0.058 0.000 2.340 90 E HA 0.016 4.368 4.350 0.003 0.000 0.198 90 E C -0.376 176.163 176.600 -0.102 0.000 0.961 90 E CA 0.471 56.836 56.400 -0.057 0.000 0.905 90 E CB 0.638 30.254 29.700 -0.140 0.000 0.884 90 E HN 0.627 nan 8.360 nan 0.000 0.491 91 E N -0.072 120.127 120.200 -0.003 0.000 2.288 91 E HA 0.168 4.520 4.350 0.003 0.000 0.268 91 E C -1.071 175.573 176.600 0.074 0.000 0.885 91 E CA -0.561 55.848 56.400 0.016 0.000 0.767 91 E CB 1.531 31.258 29.700 0.045 0.000 1.220 91 E HN -0.052 nan 8.360 nan 0.000 0.427 92 H N 4.024 123.100 119.070 0.009 0.000 2.463 92 H HA 0.139 4.697 4.556 0.003 0.000 0.332 92 H C 0.806 176.151 175.328 0.027 0.000 1.127 92 H CA -0.388 55.671 56.048 0.020 0.000 1.238 92 H CB 1.830 31.589 29.762 -0.005 0.000 1.478 92 H HN 0.613 nan 8.280 nan 0.000 0.499 93 L N 4.844 126.053 121.223 -0.023 0.000 2.129 93 L HA -0.180 4.162 4.340 0.003 0.000 0.212 93 L C 1.962 178.933 176.870 0.168 0.000 1.087 93 L CA 1.458 56.349 54.840 0.085 0.000 0.757 93 L CB -0.583 41.485 42.059 0.015 0.000 0.896 93 L HN 0.718 nan 8.230 nan 0.000 0.434 94 L N -0.801 120.673 121.223 0.419 0.000 2.131 94 L HA -0.162 4.180 4.340 0.003 0.000 0.210 94 L C 2.432 179.295 176.870 -0.012 0.000 1.092 94 L CA 1.001 55.896 54.840 0.092 0.000 0.759 94 L CB -0.595 41.405 42.059 -0.098 0.000 0.903 94 L HN 0.370 nan 8.230 nan 0.000 0.435 95 E N -0.045 120.177 120.200 0.036 0.000 2.127 95 E HA -0.005 4.347 4.350 0.003 0.000 0.191 95 E C 2.316 178.918 176.600 0.003 0.000 0.964 95 E CA 1.013 57.411 56.400 -0.004 0.000 0.832 95 E CB -0.452 29.253 29.700 0.008 0.000 0.790 95 E HN 0.327 nan 8.360 nan 0.000 0.465 96 A N 2.338 125.181 122.820 0.039 0.000 1.869 96 A HA -0.225 4.097 4.320 0.003 0.000 0.218 96 A C 2.410 179.980 177.584 -0.022 0.000 1.203 96 A CA 1.815 53.880 52.037 0.047 0.000 0.638 96 A CB -1.010 18.047 19.000 0.095 0.000 0.831 96 A HN 0.188 nan 8.150 nan 0.000 0.450 97 I N -0.054 120.437 120.570 -0.133 0.000 2.099 97 I HA -0.213 3.959 4.170 0.003 0.000 0.239 97 I C -0.436 175.599 176.117 -0.137 0.000 1.066 97 I CA 1.914 63.038 61.300 -0.293 0.000 1.324 97 I CB -1.350 36.356 38.000 -0.490 0.000 1.037 97 I HN 0.231 nan 8.210 nan 0.000 0.401 98 P HA -0.138 nan 4.420 nan 0.000 0.215 98 P C 1.976 179.214 177.300 -0.103 0.000 1.157 98 P CA 1.289 64.347 63.100 -0.070 0.000 0.868 98 P CB -0.008 31.653 31.700 -0.064 0.000 0.788 99 V N -0.712 119.150 119.914 -0.088 0.000 2.255 99 V HA -0.304 3.818 4.120 0.003 0.000 0.247 99 V C 2.421 178.390 176.094 -0.207 0.000 1.051 99 V CA 2.130 64.358 62.300 -0.121 0.000 1.018 99 V CB -1.249 30.579 31.823 0.008 0.000 0.641 99 V HN 0.105 nan 8.190 nan 0.000 0.445 100 M N 0.338 119.907 119.600 -0.052 0.000 2.149 100 M HA -0.119 4.363 4.480 0.003 0.000 0.261 100 M C 2.258 178.524 176.300 -0.057 0.000 1.064 100 M CA 2.103 57.415 55.300 0.021 0.000 1.102 100 M CB -0.968 31.701 32.600 0.115 0.000 1.369 100 M HN 0.493 nan 8.290 nan 0.000 0.408 101 G N -0.574 108.179 108.800 -0.079 0.000 2.470 101 G HA2 -0.182 3.780 3.960 0.003 0.000 0.220 101 G HA3 -0.182 3.780 3.960 0.003 0.000 0.220 101 G C 1.434 176.244 174.900 -0.150 0.000 1.121 101 G CA 0.737 45.800 45.100 -0.063 0.000 0.766 101 G HN 0.483 nan 8.290 nan 0.000 0.553 102 C N -0.568 118.516 119.300 -0.359 0.000 2.419 102 C HA 0.022 4.484 4.460 0.003 0.000 0.281 102 C C 1.763 176.513 174.990 -0.399 0.000 1.336 102 C CA 0.360 59.084 59.018 -0.489 0.000 1.770 102 C CB -1.065 26.178 27.740 -0.827 0.000 1.929 102 C HN 0.630 nan 8.230 nan 0.000 0.509 103 Y N -0.503 119.822 120.300 0.042 0.000 2.555 103 Y HA 0.305 4.857 4.550 0.003 0.000 0.259 103 Y C 1.118 177.044 175.900 0.043 0.000 1.179 103 Y CA -0.817 57.307 58.100 0.040 0.000 1.230 103 Y CB -0.232 38.252 38.460 0.040 0.000 1.146 103 Y HN 0.469 nan 8.280 nan 0.000 0.526 104 C N -3.029 116.346 119.300 0.125 0.000 3.318 104 C HA 0.502 4.964 4.460 0.003 0.000 0.329 104 C C 0.425 175.460 174.990 0.075 0.000 1.449 104 C CA -0.676 58.406 59.018 0.107 0.000 1.397 104 C CB 1.913 29.718 27.740 0.109 0.000 1.810 104 C HN 0.257 nan 8.230 nan 0.000 0.449 105 D N -0.096 120.350 120.400 0.077 0.000 2.470 105 D HA 0.324 4.966 4.640 0.003 0.000 0.238 105 D C 0.107 176.454 176.300 0.079 0.000 1.054 105 D CA 1.023 55.063 54.000 0.066 0.000 0.896 105 D CB 0.773 41.609 40.800 0.060 0.000 1.118 105 D HN 0.590 nan 8.370 nan 0.000 0.497 106 I N 1.145 121.777 120.570 0.103 0.000 2.686 106 I HA 0.360 4.532 4.170 0.003 0.000 0.295 106 I C -0.875 175.322 176.117 0.132 0.000 1.114 106 I CA -0.741 60.644 61.300 0.142 0.000 1.038 106 I CB 3.139 41.253 38.000 0.190 0.000 1.238 106 I HN -0.330 nan 8.210 nan 0.000 0.420 107 I N 3.205 123.828 120.570 0.088 0.000 2.509 107 I HA 0.568 4.739 4.170 0.003 0.000 0.293 107 I C 0.116 175.964 176.117 -0.448 0.000 1.020 107 I CA -0.504 60.757 61.300 -0.064 0.000 1.088 107 I CB 2.215 40.223 38.000 0.014 0.000 1.267 107 I HN 0.658 nan 8.210 nan 0.000 0.430 108 G N 5.275 113.642 108.800 -0.722 0.000 2.478 108 G HA2 0.651 4.613 3.960 0.003 0.000 0.317 108 G HA3 0.651 4.613 3.960 0.003 0.000 0.317 108 G C -1.116 173.286 174.900 -0.830 0.000 1.259 108 G CA -0.346 43.888 45.100 -1.443 0.000 0.933 108 G HN 0.329 nan 8.290 nan 0.000 0.478 109 V N 1.935 121.396 119.914 -0.755 0.000 2.656 109 V HA 0.621 4.743 4.120 0.003 0.000 0.307 109 V C -0.049 175.763 176.094 -0.469 0.000 1.051 109 V CA -1.093 60.824 62.300 -0.638 0.000 0.893 109 V CB 1.867 33.202 31.823 -0.813 0.000 0.999 109 V HN 0.858 nan 8.190 nan 0.000 0.426 110 R N 2.402 122.658 120.500 -0.406 0.000 2.393 110 R HA 0.707 5.048 4.340 0.003 0.000 0.315 110 R C -0.810 175.483 176.300 -0.011 0.000 0.952 110 R CA -0.099 55.870 56.100 -0.218 0.000 0.842 110 R CB 1.562 31.708 30.300 -0.257 0.000 1.163 110 R HN 0.770 nan 8.270 nan 0.000 0.450 111 S N 5.857 121.562 115.700 0.008 0.000 2.461 111 S HA 0.337 4.809 4.470 0.003 0.000 0.216 111 S C -0.904 173.767 174.600 0.117 0.000 1.201 111 S CA -0.709 57.486 58.200 -0.009 0.000 1.171 111 S CB 0.073 63.129 63.200 -0.239 0.000 1.169 111 S HN 0.448 nan 8.310 nan 0.000 0.456 112 F N 2.731 122.618 119.950 -0.106 0.000 2.589 112 F HA 0.367 4.896 4.527 0.003 0.000 0.352 112 F C 1.414 177.119 175.800 -0.159 0.000 1.168 112 F CA -0.646 57.267 58.000 -0.145 0.000 1.353 112 F CB 0.052 38.975 39.000 -0.128 0.000 1.116 112 F HN 0.657 nan 8.300 nan 0.000 0.608 113 A N 4.026 126.802 122.820 -0.072 0.000 2.498 113 A HA 0.173 4.495 4.320 0.003 0.000 0.239 113 A C 1.261 178.782 177.584 -0.105 0.000 1.068 113 A CA -0.309 51.670 52.037 -0.096 0.000 0.766 113 A CB 0.145 19.030 19.000 -0.191 0.000 1.003 113 A HN 0.828 nan 8.150 nan 0.000 0.497 114 R N 1.337 121.893 120.500 0.094 0.000 2.276 114 R HA 0.166 4.508 4.340 0.003 0.000 0.196 114 R C -0.305 176.144 176.300 0.248 0.000 0.961 114 R CA 0.281 56.460 56.100 0.131 0.000 1.024 114 R CB -0.163 30.247 30.300 0.182 0.000 0.940 114 R HN 0.858 nan 8.270 nan 0.000 0.480 115 F N 0.461 120.534 119.950 0.205 0.000 3.084 115 F HA -0.334 4.194 4.527 0.002 0.000 0.286 115 F C 0.839 176.752 175.800 0.188 0.000 0.855 115 F CA 0.173 58.252 58.000 0.131 0.000 1.091 115 F CB -0.847 38.127 39.000 -0.044 0.000 1.177 115 F HN 0.268 nan 8.300 nan 0.000 0.542 116 E N -0.112 120.330 120.200 0.403 0.000 2.201 116 E HA 0.027 4.378 4.350 0.003 0.000 0.193 116 E C 0.870 177.618 176.600 0.246 0.000 0.957 116 E CA 0.356 56.902 56.400 0.244 0.000 0.858 116 E CB 0.221 29.997 29.700 0.127 0.000 0.816 116 E HN 0.263 nan 8.360 nan 0.000 0.475 117 N N 0.253 119.147 118.700 0.325 0.000 2.542 117 N HA 0.067 4.809 4.740 0.003 0.000 0.288 117 N C -0.075 175.582 175.510 0.244 0.000 1.115 117 N CA -0.123 53.068 53.050 0.235 0.000 0.924 117 N CB 1.416 39.996 38.487 0.155 0.000 1.526 117 N HN -0.088 nan 8.380 nan 0.000 0.515 118 R N 2.492 122.950 120.500 -0.070 0.000 2.096 118 R HA -0.150 4.192 4.340 0.003 0.000 0.240 118 R C 1.244 177.522 176.300 -0.037 0.000 1.139 118 R CA 1.771 57.555 56.100 -0.527 0.000 0.952 118 R CB 0.122 29.791 30.300 -1.053 0.000 0.854 118 R HN 0.700 nan 8.270 nan 0.000 0.436 119 E N -0.805 119.400 120.200 0.008 0.000 2.058 119 E HA -0.259 4.093 4.350 0.003 0.000 0.194 119 E C 1.816 178.521 176.600 0.175 0.000 0.997 119 E CA 1.584 58.038 56.400 0.089 0.000 0.801 119 E CB -0.270 29.469 29.700 0.065 0.000 0.746 119 E HN 0.383 nan 8.360 nan 0.000 0.450 120 Y N 1.960 122.313 120.300 0.088 0.000 2.114 120 Y HA -0.288 4.264 4.550 0.003 0.000 0.282 120 Y C 1.886 177.858 175.900 0.120 0.000 1.165 120 Y CA 2.122 60.279 58.100 0.095 0.000 1.148 120 Y CB -0.172 38.345 38.460 0.095 0.000 0.972 120 Y HN 0.067 nan 8.280 nan 0.000 0.504 121 D N -1.012 119.546 120.400 0.265 0.000 2.077 121 D HA -0.206 4.436 4.640 0.003 0.000 0.196 121 D C 2.009 178.352 176.300 0.071 0.000 0.986 121 D CA 1.763 55.877 54.000 0.190 0.000 0.829 121 D CB -0.778 40.300 40.800 0.464 0.000 0.983 121 D HN 0.398 nan 8.370 nan 0.000 0.453 122 Y N 1.003 121.360 120.300 0.096 0.000 2.497 122 Y HA -0.022 4.530 4.550 0.002 0.000 0.292 122 Y C 1.867 177.788 175.900 0.036 0.000 1.137 122 Y CA 0.637 58.795 58.100 0.098 0.000 1.285 122 Y CB -0.127 38.414 38.460 0.135 0.000 0.991 122 Y HN -0.021 nan 8.280 nan 0.000 0.556 123 N N 0.397 119.152 118.700 0.091 0.000 2.461 123 N HA -0.082 4.660 4.740 0.003 0.000 0.188 123 N C -0.139 175.332 175.510 -0.066 0.000 1.134 123 N CA 0.574 53.633 53.050 0.017 0.000 0.878 123 N CB -0.088 38.403 38.487 0.007 0.000 0.972 123 N HN 0.242 nan 8.380 nan 0.000 0.456 124 E N -0.027 120.104 120.200 -0.116 0.000 2.228 124 E HA -0.172 4.180 4.350 0.003 0.000 0.213 124 E C 1.027 177.507 176.600 -0.200 0.000 1.282 124 E CA 0.059 56.361 56.400 -0.164 0.000 0.707 124 E CB -1.719 27.918 29.700 -0.104 0.000 1.150 124 E HN 0.091 nan 8.360 nan 0.000 0.362 125 V N 0.027 119.732 119.914 -0.349 0.000 2.252 125 V HA -0.316 3.805 4.120 0.003 0.000 0.249 125 V C 2.422 178.406 176.094 -0.183 0.000 1.056 125 V CA 2.535 64.645 62.300 -0.317 0.000 1.022 125 V CB -0.356 31.108 31.823 -0.599 0.000 0.641 125 V HN 0.418 nan 8.190 nan 0.000 0.445 126 I N -0.610 119.829 120.570 -0.219 0.000 2.090 126 I HA -0.256 3.916 4.170 0.003 0.000 0.236 126 I C 2.421 178.593 176.117 0.092 0.000 1.064 126 I CA 2.001 63.281 61.300 -0.035 0.000 1.324 126 I CB -0.467 37.470 38.000 -0.105 0.000 1.044 126 I HN 0.299 nan 8.210 nan 0.000 0.399 127 I N 1.360 121.919 120.570 -0.018 0.000 2.236 127 I HA -0.350 3.822 4.170 0.003 0.000 0.249 127 I C 2.146 178.298 176.117 0.059 0.000 1.102 127 I CA 1.867 63.162 61.300 -0.008 0.000 1.365 127 I CB -0.601 37.346 38.000 -0.089 0.000 1.051 127 I HN 0.252 nan 8.210 nan 0.000 0.420 128 N N 0.169 118.872 118.700 0.004 0.000 2.244 128 N HA -0.156 4.585 4.740 0.003 0.000 0.183 128 N C 1.793 177.283 175.510 -0.034 0.000 1.016 128 N CA 1.144 54.183 53.050 -0.018 0.000 0.866 128 N CB -0.164 38.293 38.487 -0.050 0.000 0.980 128 N HN 0.612 nan 8.380 nan 0.000 0.430 129 Q N -0.774 119.027 119.800 0.002 0.000 2.230 129 Q HA -0.023 4.319 4.340 0.003 0.000 0.202 129 Q C 1.458 177.403 176.000 -0.093 0.000 0.963 129 Q CA 0.783 56.543 55.803 -0.072 0.000 0.866 129 Q CB -0.050 28.712 28.738 0.039 0.000 0.931 129 Q HN 0.307 nan 8.270 nan 0.000 0.452 130 F N 0.429 120.348 119.950 -0.052 0.000 2.146 130 F HA -0.152 4.377 4.527 0.003 0.000 0.298 130 F C 2.021 177.786 175.800 -0.058 0.000 1.096 130 F CA 0.952 58.938 58.000 -0.024 0.000 1.275 130 F CB -0.117 38.871 39.000 -0.019 0.000 1.008 130 F HN 0.017 nan 8.300 nan 0.000 0.480 131 I N -0.693 119.940 120.570 0.105 0.000 2.226 131 I HA -0.295 3.877 4.170 0.003 0.000 0.245 131 I C 2.303 178.377 176.117 -0.071 0.000 1.100 131 I CA 1.194 62.507 61.300 0.023 0.000 1.374 131 I CB -0.402 37.601 38.000 0.006 0.000 1.057 131 I HN 0.124 nan 8.210 nan 0.000 0.413 132 Q N -0.126 119.547 119.800 -0.212 0.000 2.049 132 Q HA -0.123 4.218 4.340 0.003 0.000 0.198 132 Q C 1.796 177.551 176.000 -0.408 0.000 0.971 132 Q CA 1.473 57.028 55.803 -0.413 0.000 0.833 132 Q CB 0.056 28.327 28.738 -0.779 0.000 0.896 132 Q HN 0.547 nan 8.270 nan 0.000 0.434 133 H N -2.045 117.004 119.070 -0.035 0.000 2.755 133 H HA 0.289 4.847 4.556 0.003 0.000 0.273 133 H C 1.740 177.024 175.328 -0.073 0.000 1.055 133 H CA 0.805 56.817 56.048 -0.060 0.000 1.191 133 H CB 0.269 29.981 29.762 -0.083 0.000 1.536 133 H HN 0.264 nan 8.280 nan 0.000 0.529 134 S N 0.398 116.107 115.700 0.014 0.000 2.406 134 S HA 0.011 4.482 4.470 0.003 0.000 0.228 134 S C 1.953 176.564 174.600 0.018 0.000 1.020 134 S CA 0.934 59.142 58.200 0.013 0.000 0.965 134 S CB -0.347 62.905 63.200 0.087 0.000 0.798 134 S HN 0.541 nan 8.310 nan 0.000 0.488 135 G N 1.269 110.083 108.800 0.024 0.000 2.143 135 G HA2 -0.196 3.766 3.960 0.003 0.000 0.248 135 G HA3 -0.196 3.766 3.960 0.003 0.000 0.248 135 G C 0.030 174.944 174.900 0.023 0.000 0.991 135 G CA 0.247 45.357 45.100 0.017 0.000 0.689 135 G HN 0.610 nan 8.290 nan 0.000 0.522 136 R N -0.979 119.545 120.500 0.040 0.000 2.799 136 R HA 0.536 4.877 4.340 0.003 0.000 0.270 136 R C -3.026 173.316 176.300 0.069 0.000 1.010 136 R CA -2.117 54.015 56.100 0.053 0.000 0.916 136 R CB 0.504 30.842 30.300 0.063 0.000 1.228 136 R HN 0.005 nan 8.270 nan 0.000 0.469 137 P HA 0.185 nan 4.420 nan 0.000 0.271 137 P C -0.674 176.708 177.300 0.137 0.000 1.216 137 P CA -0.225 62.937 63.100 0.103 0.000 0.771 137 P CB 0.670 32.434 31.700 0.105 0.000 0.864 138 V N 4.820 124.816 119.914 0.137 0.000 2.555 138 V HA 0.591 4.713 4.120 0.003 0.000 0.302 138 V C -0.278 175.935 176.094 0.198 0.000 1.038 138 V CA -0.448 61.914 62.300 0.104 0.000 0.887 138 V CB 1.066 32.928 31.823 0.065 0.000 0.991 138 V HN 0.434 nan 8.190 nan 0.000 0.434 139 F N 1.894 121.888 119.950 0.073 0.000 2.551 139 F HA 0.789 5.318 4.527 0.003 0.000 0.316 139 F C 0.014 175.861 175.800 0.079 0.000 1.089 139 F CA -1.011 57.078 58.000 0.148 0.000 0.915 139 F CB 1.801 40.924 39.000 0.205 0.000 1.186 139 F HN 0.371 nan 8.300 nan 0.000 0.456 140 S N 3.682 119.552 115.700 0.284 0.000 2.499 140 S HA 0.366 4.837 4.470 0.003 0.000 0.275 140 S C 0.209 174.928 174.600 0.198 0.000 1.257 140 S CA -0.650 57.607 58.200 0.095 0.000 1.050 140 S CB 0.307 63.540 63.200 0.054 0.000 0.937 140 S HN 0.820 nan 8.310 nan 0.000 0.490 141 M N 3.580 123.167 119.600 -0.022 0.000 2.560 141 M HA 0.332 4.813 4.480 0.003 0.000 0.297 141 M C -0.152 176.056 176.300 -0.154 0.000 1.201 141 M CA 0.133 55.446 55.300 0.021 0.000 0.973 141 M CB -0.357 32.131 32.600 -0.186 0.000 1.401 141 M HN 0.882 nan 8.290 nan 0.000 0.497 142 E N 0.346 120.420 120.200 -0.211 0.000 7.511 142 E HA 0.012 4.364 4.350 0.003 0.000 0.215 142 E C -1.530 174.976 176.600 -0.156 0.000 0.871 142 E CA -0.084 56.082 56.400 -0.390 0.000 1.658 142 E CB -0.250 29.034 29.700 -0.693 0.000 0.896 142 E HN 0.424 nan 8.360 nan 0.000 0.262 143 A N 3.206 125.942 122.820 -0.141 0.000 2.951 143 A HA 0.899 5.221 4.320 0.003 0.000 0.239 143 A C 1.240 178.738 177.584 -0.144 0.000 1.623 143 A CA 0.405 52.369 52.037 -0.121 0.000 0.868 143 A CB -0.028 18.900 19.000 -0.119 0.000 1.712 143 A HN 1.042 nan 8.150 nan 0.000 0.558 144 A N -1.676 121.052 122.820 -0.153 0.000 1.970 144 A HA 0.128 4.450 4.320 0.003 0.000 0.216 144 A C 1.807 179.229 177.584 -0.270 0.000 1.170 144 A CA 2.416 54.349 52.037 -0.174 0.000 0.645 144 A CB -0.769 18.154 19.000 -0.128 0.000 0.816 144 A HN 1.375 nan 8.150 nan 0.000 0.447 145 T N -4.614 109.755 114.554 -0.308 0.000 3.043 145 T HA 0.438 4.790 4.350 0.003 0.000 0.272 145 T C 0.588 175.058 174.700 -0.382 0.000 0.990 145 T CA -0.424 61.419 62.100 -0.429 0.000 0.897 145 T CB 0.235 68.771 68.868 -0.552 0.000 1.111 145 T HN 0.346 nan 8.240 nan 0.000 0.529 146 R N -0.351 120.016 120.500 -0.222 0.000 2.831 146 R HA 0.576 4.918 4.340 0.003 0.000 0.266 146 R C -1.575 174.708 176.300 -0.029 0.000 1.051 146 R CA -0.872 55.146 56.100 -0.137 0.000 0.943 146 R CB 1.105 31.385 30.300 -0.034 0.000 1.228 146 R HN 0.153 nan 8.270 nan 0.000 0.467 147 H N 1.544 120.553 119.070 -0.101 0.000 3.061 147 H HA 0.147 4.705 4.556 0.004 0.000 0.210 147 H C -2.235 173.053 175.328 -0.068 0.000 1.326 147 H CA -2.013 53.996 56.048 -0.065 0.000 1.380 147 H CB 0.530 30.246 29.762 -0.078 0.000 2.147 147 H HN 0.326 nan 8.280 nan 0.000 0.562 148 P HA -0.211 nan 4.420 nan 0.000 0.216 148 P C 1.771 179.087 177.300 0.026 0.000 1.157 148 P CA 0.980 64.052 63.100 -0.046 0.000 0.880 148 P CB 0.720 32.216 31.700 -0.340 0.000 0.791 149 L N -0.985 120.435 121.223 0.329 0.000 2.081 149 L HA -0.233 4.109 4.340 0.003 0.000 0.212 149 L C 3.080 179.870 176.870 -0.133 0.000 1.080 149 L CA 1.739 56.731 54.840 0.253 0.000 0.754 149 L CB -0.862 41.377 42.059 0.301 0.000 0.893 149 L HN 0.071 nan 8.230 nan 0.000 0.433 150 Q N -0.275 119.248 119.800 -0.462 0.000 1.994 150 Q HA -0.129 4.213 4.340 0.003 0.000 0.198 150 Q C 2.280 178.028 176.000 -0.421 0.000 0.976 150 Q CA 2.213 57.684 55.803 -0.554 0.000 0.828 150 Q CB -0.224 27.933 28.738 -0.968 0.000 0.894 150 Q HN 0.297 nan 8.270 nan 0.000 0.432 151 S N 0.471 115.847 115.700 -0.540 0.000 2.365 151 S HA -0.140 4.332 4.470 0.003 0.000 0.225 151 S C 1.503 175.603 174.600 -0.832 0.000 1.039 151 S CA 1.199 58.978 58.200 -0.701 0.000 1.033 151 S CB -0.658 61.854 63.200 -1.147 0.000 0.887 151 S HN 0.494 nan 8.310 nan 0.000 0.447 152 F N 2.781 121.942 119.950 -1.315 0.000 2.120 152 F HA -0.148 4.380 4.527 0.002 0.000 0.300 152 F C 2.407 177.948 175.800 -0.432 0.000 1.095 152 F CA 0.886 58.304 58.000 -0.970 0.000 1.249 152 F CB -1.279 37.393 39.000 -0.547 0.000 0.995 152 F HN 0.187 nan 8.300 nan 0.000 0.480 153 A N 0.103 122.726 122.820 -0.329 0.000 1.898 153 A HA -0.173 4.149 4.320 0.003 0.000 0.216 153 A C 2.047 179.508 177.584 -0.205 0.000 1.181 153 A CA 1.702 53.540 52.037 -0.332 0.000 0.620 153 A CB -0.954 17.881 19.000 -0.274 0.000 0.819 153 A HN 0.414 nan 8.150 nan 0.000 0.442 154 D N -0.232 120.065 120.400 -0.171 0.000 2.123 154 D HA -0.168 4.474 4.640 0.003 0.000 0.196 154 D C 1.863 178.125 176.300 -0.064 0.000 0.992 154 D CA 1.527 55.476 54.000 -0.085 0.000 0.833 154 D CB -0.442 40.326 40.800 -0.053 0.000 0.954 154 D HN 0.370 nan 8.370 nan 0.000 0.455 155 L N 1.165 122.353 121.223 -0.058 0.000 1.994 155 L HA -0.138 4.204 4.340 0.003 0.000 0.208 155 L C 2.279 179.192 176.870 0.072 0.000 1.071 155 L CA 1.381 56.248 54.840 0.045 0.000 0.745 155 L CB -0.611 41.553 42.059 0.175 0.000 0.892 155 L HN -0.020 nan 8.230 nan 0.000 0.431 156 I N -0.498 120.071 120.570 -0.001 0.000 2.151 156 I HA -0.360 3.812 4.170 0.003 0.000 0.243 156 I C 2.514 178.649 176.117 0.029 0.000 1.080 156 I CA 1.990 63.240 61.300 -0.082 0.000 1.339 156 I CB -0.903 36.877 38.000 -0.367 0.000 1.039 156 I HN 0.557 nan 8.210 nan 0.000 0.409 157 T N -0.410 114.139 114.554 -0.007 0.000 2.904 157 T HA -0.066 4.285 4.350 0.003 0.000 0.267 157 T C 1.831 176.593 174.700 0.104 0.000 1.059 157 T CA 0.897 63.039 62.100 0.070 0.000 1.137 157 T CB -0.418 68.423 68.868 -0.046 0.000 0.879 157 T HN 0.282 nan 8.240 nan 0.000 0.467 158 I N 0.725 121.264 120.570 -0.052 0.000 2.252 158 I HA -0.072 4.099 4.170 0.003 0.000 0.245 158 I C 3.019 179.121 176.117 -0.025 0.000 1.102 158 I CA 1.226 62.330 61.300 -0.326 0.000 1.385 158 I CB -0.334 37.327 38.000 -0.565 0.000 1.064 158 I HN 0.254 nan 8.210 nan 0.000 0.414 159 E N 0.731 121.022 120.200 0.152 0.000 2.051 159 E HA -0.291 4.061 4.350 0.003 0.000 0.192 159 E C 1.967 178.713 176.600 0.244 0.000 0.991 159 E CA 1.308 57.853 56.400 0.243 0.000 0.799 159 E CB -0.269 29.652 29.700 0.369 0.000 0.748 159 E HN 0.521 nan 8.360 nan 0.000 0.449 160 E N -0.580 119.844 120.200 0.373 0.000 2.118 160 E HA -0.202 4.150 4.350 0.003 0.000 0.195 160 E C 1.220 177.890 176.600 0.117 0.000 0.992 160 E CA 1.099 57.687 56.400 0.314 0.000 0.804 160 E CB 0.030 30.011 29.700 0.468 0.000 0.741 160 E HN 0.260 nan 8.360 nan 0.000 0.458 161 Y N 0.482 120.841 120.300 0.099 0.000 2.462 161 Y HA 0.139 4.690 4.550 0.001 0.000 0.253 161 Y C 0.302 176.383 175.900 0.303 0.000 1.095 161 Y CA -0.087 58.058 58.100 0.074 0.000 1.283 161 Y CB 0.298 38.590 38.460 -0.280 0.000 1.138 161 Y HN -0.098 nan 8.280 nan 0.000 0.522 162 K N 0.566 121.282 120.400 0.527 0.000 2.527 162 K HA -0.041 4.281 4.320 0.003 0.000 0.278 162 K C 0.302 177.072 176.600 0.284 0.000 0.981 162 K CA 0.192 56.783 56.287 0.506 0.000 1.009 162 K CB 0.728 33.394 32.500 0.278 0.000 0.895 162 K HN -0.162 nan 8.250 nan 0.000 0.493 163 K N 0.507 121.049 120.400 0.236 0.000 2.361 163 K HA 0.047 4.369 4.320 0.003 0.000 0.194 163 K C 0.021 176.674 176.600 0.088 0.000 1.032 163 K CA 0.714 57.078 56.287 0.129 0.000 1.048 163 K CB 0.585 33.135 32.500 0.083 0.000 0.842 163 K HN 0.966 nan 8.250 nan 0.000 0.526 164 T N -5.315 109.298 114.554 0.097 0.000 2.865 164 T HA 0.641 4.992 4.350 0.003 0.000 0.294 164 T C 1.012 175.756 174.700 0.073 0.000 1.119 164 T CA -0.421 61.721 62.100 0.070 0.000 1.007 164 T CB 1.592 70.496 68.868 0.060 0.000 1.225 164 T HN -0.156 nan 8.240 nan 0.000 0.515 165 A N 0.830 123.691 122.820 0.069 0.000 1.877 165 A HA 0.109 4.431 4.320 0.003 0.000 0.216 165 A C 1.348 179.004 177.584 0.119 0.000 1.186 165 A CA 1.000 53.090 52.037 0.088 0.000 0.620 165 A CB -0.511 18.535 19.000 0.077 0.000 0.822 165 A HN 0.756 nan 8.150 nan 0.000 0.443 166 R N -0.025 120.536 120.500 0.101 0.000 2.564 166 R HA 0.295 4.636 4.340 0.003 0.000 0.282 166 R C -2.836 173.499 176.300 0.059 0.000 1.573 166 R CA -1.656 54.524 56.100 0.133 0.000 1.588 166 R CB 1.134 31.531 30.300 0.161 0.000 1.154 166 R HN 0.358 nan 8.270 nan 0.000 0.606 167 P HA -0.042 nan 4.420 nan 0.000 0.271 167 P C -0.842 176.495 177.300 0.062 0.000 1.233 167 P CA -0.289 62.823 63.100 0.019 0.000 0.789 167 P CB 0.972 32.727 31.700 0.092 0.000 0.951 168 K N 1.165 121.643 120.400 0.130 0.000 2.267 168 K HA 0.338 4.660 4.320 0.003 0.000 0.282 168 K C -1.130 175.604 176.600 0.223 0.000 1.078 168 K CA -0.599 55.783 56.287 0.158 0.000 0.903 168 K CB 0.309 32.879 32.500 0.117 0.000 1.111 168 K HN 0.171 nan 8.250 nan 0.000 0.475 169 V N 5.337 125.419 119.914 0.280 0.000 2.347 169 V HA 0.263 4.384 4.120 0.003 0.000 0.280 169 V C -0.436 175.930 176.094 0.452 0.000 1.021 169 V CA -0.916 61.608 62.300 0.373 0.000 0.847 169 V CB 1.495 33.517 31.823 0.331 0.000 0.990 169 V HN 0.481 nan 8.190 nan 0.000 0.444 170 V N 6.288 126.398 119.914 0.327 0.000 2.384 170 V HA 0.450 4.572 4.120 0.003 0.000 0.287 170 V C -0.000 176.303 176.094 0.348 0.000 1.020 170 V CA -0.427 62.020 62.300 0.246 0.000 0.850 170 V CB 1.618 33.431 31.823 -0.016 0.000 0.987 170 V HN 0.928 nan 8.190 nan 0.000 0.436 171 M N 4.680 124.573 119.600 0.487 0.000 2.157 171 M HA 0.507 4.989 4.480 0.003 0.000 0.354 171 M C -0.279 176.312 176.300 0.485 0.000 1.170 171 M CA 0.252 55.879 55.300 0.544 0.000 1.060 171 M CB 1.226 34.280 32.600 0.757 0.000 1.615 171 M HN 0.733 nan 8.290 nan 0.000 0.460 172 T N 4.782 119.627 114.554 0.485 0.000 2.841 172 T HA 0.380 4.731 4.350 0.003 0.000 0.283 172 T C -1.301 173.717 174.700 0.529 0.000 1.000 172 T CA -0.476 61.985 62.100 0.603 0.000 0.977 172 T CB 0.677 69.994 68.868 0.748 0.000 0.979 172 T HN 0.788 nan 8.240 nan 0.000 0.446 173 W N 4.426 125.843 121.300 0.195 0.000 2.093 173 W HA 0.588 5.249 4.660 0.002 0.000 0.352 173 W C -0.519 175.930 176.519 -0.117 0.000 1.294 173 W CA 0.239 57.372 57.345 -0.353 0.000 1.290 173 W CB 0.400 29.209 29.460 -1.085 0.000 1.149 173 W HN 0.851 nan 8.180 nan 0.000 0.606 174 A N 4.944 127.131 122.820 -1.055 0.000 2.594 174 A HA 0.541 4.863 4.320 0.003 0.000 0.295 174 A C -2.800 173.744 177.584 -1.733 0.000 1.071 174 A CA -1.521 50.022 52.037 -0.825 0.000 0.685 174 A CB 1.406 20.246 19.000 -0.268 0.000 1.285 174 A HN 0.437 nan 8.150 nan 0.000 0.405 175 P HA 0.270 nan 4.420 nan 0.000 0.275 175 P C -1.129 175.963 177.300 -0.348 0.000 1.227 175 P CA 0.504 63.190 63.100 -0.689 0.000 0.781 175 P CB 0.755 32.359 31.700 -0.159 0.000 0.906 176 H N 3.766 122.664 119.070 -0.288 0.000 2.974 176 H HA 0.249 4.806 4.556 0.002 0.000 0.366 176 H C -2.040 173.267 175.328 -0.035 0.000 1.155 176 H CA -1.772 54.189 56.048 -0.144 0.000 1.186 176 H CB 2.574 32.245 29.762 -0.151 0.000 1.799 176 H HN 0.185 nan 8.280 nan 0.000 0.541 177 P HA 0.043 nan 4.420 nan 0.000 0.233 177 P C -0.096 177.346 177.300 0.237 0.000 1.167 177 P CA 0.548 63.719 63.100 0.117 0.000 0.770 177 P CB 1.092 32.789 31.700 -0.005 0.000 0.837 178 R N 0.432 121.206 120.500 0.457 0.000 2.854 178 R HA 0.465 4.807 4.340 0.003 0.000 0.271 178 R C -2.605 173.786 176.300 0.153 0.000 0.996 178 R CA -2.444 53.806 56.100 0.250 0.000 0.961 178 R CB 1.570 32.005 30.300 0.224 0.000 1.182 178 R HN -0.069 nan 8.270 nan 0.000 0.479 179 P HA 0.134 nan 4.420 nan 0.000 0.281 179 P C -0.843 176.616 177.300 0.265 0.000 1.286 179 P CA 0.134 63.375 63.100 0.236 0.000 0.772 179 P CB 0.596 32.451 31.700 0.258 0.000 0.862 180 L N 6.074 127.404 121.223 0.177 0.000 2.344 180 L HA 0.517 4.859 4.340 0.003 0.000 0.272 180 L C -2.118 174.860 176.870 0.180 0.000 1.035 180 L CA -2.929 51.934 54.840 0.038 0.000 0.807 180 L CB 1.292 43.263 42.059 -0.146 0.000 1.237 180 L HN 0.112 nan 8.230 nan 0.000 0.442 181 P HA -0.010 nan 4.420 nan 0.000 0.271 181 P C -0.523 176.834 177.300 0.096 0.000 1.233 181 P CA -0.282 62.739 63.100 -0.131 0.000 0.789 181 P CB 0.346 31.790 31.700 -0.428 0.000 0.951 182 Q N 0.382 120.263 119.800 0.135 0.000 2.204 182 Q HA 0.211 4.552 4.340 0.003 0.000 0.209 182 Q C 1.224 177.098 176.000 -0.209 0.000 0.861 182 Q CA 0.040 55.842 55.803 -0.002 0.000 0.971 182 Q CB -0.352 28.390 28.738 0.007 0.000 1.095 182 Q HN 0.390 nan 8.270 nan 0.000 0.486 183 A N 1.285 123.977 122.820 -0.214 0.000 1.883 183 A HA -0.128 4.194 4.320 0.003 0.000 0.217 183 A C 2.225 179.686 177.584 -0.206 0.000 1.186 183 A CA 1.727 53.600 52.037 -0.273 0.000 0.624 183 A CB -0.701 18.132 19.000 -0.278 0.000 0.822 183 A HN 0.211 nan 8.150 nan 0.000 0.444 184 V N 0.389 120.228 119.914 -0.124 0.000 2.270 184 V HA -0.150 3.972 4.120 0.003 0.000 0.245 184 V C -0.088 175.992 176.094 -0.024 0.000 1.043 184 V CA 2.492 64.774 62.300 -0.030 0.000 1.014 184 V CB -1.456 30.359 31.823 -0.014 0.000 0.645 184 V HN 0.377 nan 8.190 nan 0.000 0.447 185 P HA -0.094 nan 4.420 nan 0.000 0.215 185 P C 1.328 178.510 177.300 -0.198 0.000 1.157 185 P CA 1.359 64.354 63.100 -0.174 0.000 0.868 185 P CB -0.125 31.178 31.700 -0.662 0.000 0.788 186 N N -0.859 117.588 118.700 -0.421 0.000 2.036 186 N HA -0.158 4.584 4.740 0.003 0.000 0.195 186 N C 1.955 177.216 175.510 -0.414 0.000 1.037 186 N CA 1.572 54.199 53.050 -0.705 0.000 0.855 186 N CB -1.339 36.234 38.487 -1.523 0.000 1.033 186 N HN 0.047 nan 8.380 nan 0.000 0.423 187 S N -0.003 115.530 115.700 -0.279 0.000 2.359 187 S HA -0.127 4.344 4.470 0.003 0.000 0.224 187 S C 1.818 176.477 174.600 0.099 0.000 1.035 187 S CA 0.835 59.023 58.200 -0.021 0.000 1.018 187 S CB -0.471 62.712 63.200 -0.028 0.000 0.876 187 S HN 0.323 nan 8.310 nan 0.000 0.448 188 F N 2.335 122.209 119.950 -0.127 0.000 2.069 188 F HA -0.052 4.475 4.527 0.001 0.000 0.298 188 F C 2.334 178.027 175.800 -0.179 0.000 1.113 188 F CA 1.319 59.185 58.000 -0.224 0.000 1.214 188 F CB -1.121 37.706 39.000 -0.289 0.000 0.978 188 F HN 0.253 nan 8.300 nan 0.000 0.474 189 A N 0.017 122.849 122.820 0.020 0.000 1.865 189 A HA -0.307 4.015 4.320 0.003 0.000 0.217 189 A C 2.228 179.773 177.584 -0.065 0.000 1.191 189 A CA 1.984 54.055 52.037 0.056 0.000 0.623 189 A CB -1.322 17.891 19.000 0.354 0.000 0.826 189 A HN 0.590 nan 8.150 nan 0.000 0.444 190 E N -1.467 118.784 120.200 0.085 0.000 2.086 190 E HA -0.288 4.064 4.350 0.003 0.000 0.200 190 E C 1.761 178.291 176.600 -0.116 0.000 1.012 190 E CA 1.932 58.375 56.400 0.072 0.000 0.812 190 E CB -0.289 29.541 29.700 0.217 0.000 0.743 190 E HN 0.771 nan 8.360 nan 0.000 0.453 191 W N -0.239 120.871 121.300 -0.316 0.000 2.409 191 W HA -0.052 4.609 4.660 0.001 0.000 0.299 191 W C 2.408 178.592 176.519 -0.558 0.000 1.203 191 W CA 0.488 57.599 57.345 -0.390 0.000 1.298 191 W CB -0.364 28.879 29.460 -0.361 0.000 1.127 191 W HN 0.166 nan 8.180 nan 0.000 0.528 192 M N 0.320 119.528 119.600 -0.653 0.000 2.108 192 M HA -0.195 4.286 4.480 0.003 0.000 0.261 192 M C 1.535 177.498 176.300 -0.562 0.000 1.066 192 M CA 1.402 56.157 55.300 -0.908 0.000 1.107 192 M CB -1.887 29.568 32.600 -1.909 0.000 1.356 192 M HN 0.030 nan 8.290 nan 0.000 0.406 193 N N 0.653 119.126 118.700 -0.378 0.000 2.348 193 N HA -0.066 4.675 4.740 0.003 0.000 0.185 193 N C 1.437 176.833 175.510 -0.190 0.000 1.019 193 N CA 1.395 54.362 53.050 -0.138 0.000 0.880 193 N CB -0.234 38.236 38.487 -0.029 0.000 0.965 193 N HN 0.403 nan 8.380 nan 0.000 0.437 194 A N -0.001 122.650 122.820 -0.282 0.000 2.208 194 A HA 0.045 4.366 4.320 0.003 0.000 0.209 194 A C 1.253 178.657 177.584 -0.301 0.000 1.161 194 A CA 0.573 52.433 52.037 -0.295 0.000 0.782 194 A CB -0.268 18.494 19.000 -0.398 0.000 0.816 194 A HN 0.382 nan 8.150 nan 0.000 0.477 195 T N -2.647 111.686 114.554 -0.367 0.000 2.922 195 T HA 0.398 4.750 4.350 0.003 0.000 0.281 195 T C 0.084 174.617 174.700 -0.278 0.000 1.005 195 T CA 0.002 61.829 62.100 -0.454 0.000 0.982 195 T CB 1.215 69.480 68.868 -1.005 0.000 1.158 195 T HN 0.211 nan 8.240 nan 0.000 0.566 196 D N -1.084 119.193 120.400 -0.206 0.000 2.427 196 D HA 0.076 4.718 4.640 0.003 0.000 0.224 196 D C -0.035 176.357 176.300 0.153 0.000 1.157 196 D CA -0.433 53.560 54.000 -0.012 0.000 0.828 196 D CB -0.506 40.305 40.800 0.019 0.000 0.974 196 D HN 0.670 nan 8.370 nan 0.000 0.498 197 Y N 1.004 121.302 120.300 -0.004 0.000 2.299 197 Y HA 0.100 4.655 4.550 0.008 0.000 0.335 197 Y C 1.166 177.115 175.900 0.081 0.000 1.287 197 Y CA -0.900 57.218 58.100 0.030 0.000 1.424 197 Y CB 0.967 39.419 38.460 -0.014 0.000 1.326 197 Y HN -0.100 nan 8.280 nan 0.000 0.567 198 E N 2.339 122.707 120.200 0.280 0.000 2.001 198 E HA 0.099 4.451 4.350 0.003 0.000 0.279 198 E C -1.716 175.069 176.600 0.309 0.000 1.045 198 E CA -0.421 56.114 56.400 0.225 0.000 0.833 198 E CB 0.200 29.995 29.700 0.159 0.000 1.077 198 E HN 0.347 nan 8.360 nan 0.000 0.397 199 F N 5.254 125.269 119.950 0.108 0.000 2.415 199 F HA 0.396 4.923 4.527 0.001 0.000 0.348 199 F C -1.157 174.706 175.800 0.105 0.000 1.119 199 F CA -0.916 57.145 58.000 0.102 0.000 1.069 199 F CB 1.018 40.048 39.000 0.050 0.000 1.124 199 F HN 0.113 nan 8.300 nan 0.000 0.472 200 V N 7.475 127.236 119.914 -0.255 0.000 2.709 200 V HA 0.468 4.590 4.120 0.003 0.000 0.308 200 V C -0.285 175.571 176.094 -0.396 0.000 1.062 200 V CA -0.863 61.253 62.300 -0.305 0.000 0.901 200 V CB 2.023 33.825 31.823 -0.035 0.000 1.003 200 V HN 0.582 nan 8.190 nan 0.000 0.425 201 I N 2.954 123.331 120.570 -0.320 0.000 2.378 201 I HA 0.525 4.697 4.170 0.003 0.000 0.291 201 I C -0.145 176.007 176.117 0.059 0.000 0.992 201 I CA -0.195 61.064 61.300 -0.069 0.000 1.154 201 I CB 2.081 40.055 38.000 -0.043 0.000 1.315 201 I HN 0.632 nan 8.210 nan 0.000 0.448 202 T N 6.198 120.903 114.554 0.252 0.000 2.840 202 T HA 0.521 4.872 4.350 0.003 0.000 0.287 202 T C -0.924 174.044 174.700 0.447 0.000 0.991 202 T CA -0.416 61.843 62.100 0.264 0.000 0.964 202 T CB 0.262 69.373 68.868 0.403 0.000 0.954 202 T HN 0.803 nan 8.240 nan 0.000 0.438 203 H N 2.105 121.286 119.070 0.184 0.000 3.017 203 H HA 0.564 5.121 4.556 0.003 0.000 0.346 203 H C -3.393 171.639 175.328 -0.494 0.000 1.286 203 H CA -2.250 53.589 56.048 -0.350 0.000 1.120 203 H CB 0.703 30.340 29.762 -0.208 0.000 1.860 203 H HN 0.291 nan 8.280 nan 0.000 0.542 204 P HA 0.006 nan 4.420 nan 0.000 0.272 204 P C -0.040 177.372 177.300 0.187 0.000 1.240 204 P CA -0.221 62.674 63.100 -0.341 0.000 0.791 204 P CB 0.645 31.823 31.700 -0.869 0.000 0.978 205 E N 0.707 121.089 120.200 0.303 0.000 2.452 205 E HA 0.144 4.496 4.350 0.003 0.000 0.261 205 E C 1.379 178.084 176.600 0.176 0.000 0.987 205 E CA 1.395 57.999 56.400 0.340 0.000 0.926 205 E CB -0.127 29.660 29.700 0.145 0.000 0.934 205 E HN 0.807 nan 8.360 nan 0.000 0.452 206 G N 3.047 111.962 108.800 0.192 0.000 2.234 206 G HA2 -0.330 3.632 3.960 0.003 0.000 0.235 206 G HA3 -0.330 3.632 3.960 0.003 0.000 0.235 206 G C 0.498 175.333 174.900 -0.109 0.000 0.997 206 G CA 0.026 45.120 45.100 -0.011 0.000 0.623 206 G HN 0.548 nan 8.290 nan 0.000 0.514 207 Y N 2.896 123.162 120.300 -0.057 0.000 2.583 207 Y HA 0.299 4.852 4.550 0.004 0.000 0.294 207 Y C 1.049 176.781 175.900 -0.280 0.000 1.170 207 Y CA 0.156 58.135 58.100 -0.203 0.000 1.265 207 Y CB 0.287 38.357 38.460 -0.651 0.000 1.119 207 Y HN 0.340 nan 8.280 nan 0.000 0.522 208 E N 0.844 121.087 120.200 0.071 0.000 2.384 208 E HA 0.062 4.414 4.350 0.003 0.000 0.266 208 E C -0.264 176.444 176.600 0.180 0.000 1.012 208 E CA -0.003 56.472 56.400 0.126 0.000 0.901 208 E CB 1.378 31.290 29.700 0.352 0.000 0.967 208 E HN 0.364 nan 8.360 nan 0.000 0.435 209 L N 1.247 122.510 121.223 0.067 0.000 2.468 209 L HA 0.134 4.476 4.340 0.003 0.000 0.254 209 L C 0.984 177.779 176.870 -0.124 0.000 1.171 209 L CA -0.803 53.978 54.840 -0.098 0.000 0.809 209 L CB 0.288 42.219 42.059 -0.213 0.000 1.155 209 L HN 0.507 nan 8.230 nan 0.000 0.473 210 D N 1.104 121.209 120.400 -0.490 0.000 2.493 210 D HA -0.019 4.622 4.640 0.003 0.000 0.240 210 D C -1.762 174.542 176.300 0.007 0.000 1.142 210 D CA -1.124 52.687 54.000 -0.315 0.000 0.872 210 D CB 1.534 42.160 40.800 -0.290 0.000 1.173 210 D HN 0.188 nan 8.370 nan 0.000 0.467 211 P HA -0.214 nan 4.420 nan 0.000 0.216 211 P C 1.223 178.516 177.300 -0.011 0.000 1.157 211 P CA 2.206 65.331 63.100 0.042 0.000 0.880 211 P CB -0.024 31.702 31.700 0.044 0.000 0.791 212 K N -1.379 118.959 120.400 -0.104 0.000 2.286 212 K HA -0.159 4.163 4.320 0.003 0.000 0.203 212 K C 1.582 178.001 176.600 -0.301 0.000 1.045 212 K CA 1.618 57.761 56.287 -0.240 0.000 0.935 212 K CB -0.951 31.323 32.500 -0.376 0.000 0.737 212 K HN 0.172 nan 8.250 nan 0.000 0.460 213 F N 0.702 120.643 119.950 -0.015 0.000 2.317 213 F HA 0.013 4.541 4.527 0.002 0.000 0.290 213 F C 2.252 178.065 175.800 0.021 0.000 1.075 213 F CA 0.003 57.995 58.000 -0.013 0.000 1.380 213 F CB 0.052 39.031 39.000 -0.035 0.000 1.093 213 F HN -0.248 nan 8.300 nan 0.000 0.524 214 V N 0.205 120.241 119.914 0.202 0.000 2.392 214 V HA -0.170 3.951 4.120 0.003 0.000 0.249 214 V C 1.947 178.121 176.094 0.134 0.000 1.059 214 V CA 1.421 63.816 62.300 0.159 0.000 1.051 214 V CB -1.574 30.321 31.823 0.121 0.000 0.658 214 V HN 0.619 nan 8.190 nan 0.000 0.455 215 G N 1.216 110.066 108.800 0.084 0.000 2.611 215 G HA2 -0.403 3.558 3.960 0.003 0.000 0.301 215 G HA3 -0.403 3.558 3.960 0.003 0.000 0.301 215 G C 0.155 175.089 174.900 0.056 0.000 1.233 215 G CA 0.626 45.757 45.100 0.052 0.000 0.993 215 G HN 0.918 nan 8.290 nan 0.000 0.553 216 N N 0.812 119.547 118.700 0.059 0.000 2.458 216 N HA 0.626 5.368 4.740 0.003 0.000 0.274 216 N C 0.161 175.708 175.510 0.061 0.000 1.242 216 N CA 0.882 53.963 53.050 0.052 0.000 0.904 216 N CB 0.806 39.315 38.487 0.037 0.000 1.206 216 N HN 1.063 nan 8.380 nan 0.000 0.510 217 A N 0.586 123.447 122.820 0.068 0.000 2.340 217 A HA 0.367 4.689 4.320 0.003 0.000 0.268 217 A C 0.409 177.967 177.584 -0.044 0.000 1.100 217 A CA -0.747 51.297 52.037 0.012 0.000 0.803 217 A CB 0.455 19.409 19.000 -0.076 0.000 1.043 217 A HN 0.498 nan 8.150 nan 0.000 0.488 218 R N 1.604 122.064 120.500 -0.067 0.000 2.489 218 R HA 0.349 4.691 4.340 0.003 0.000 0.287 218 R C -1.309 174.944 176.300 -0.078 0.000 1.053 218 R CA 0.013 56.091 56.100 -0.038 0.000 1.036 218 R CB 0.205 30.498 30.300 -0.012 0.000 0.966 218 R HN 0.426 nan 8.270 nan 0.000 0.432 219 V N 4.570 124.463 119.914 -0.035 0.000 2.334 219 V HA 0.173 4.295 4.120 0.003 0.000 0.281 219 V C -0.465 175.571 176.094 -0.095 0.000 1.016 219 V CA -0.613 61.627 62.300 -0.100 0.000 0.832 219 V CB 1.200 32.972 31.823 -0.084 0.000 0.999 219 V HN 0.723 nan 8.190 nan 0.000 0.439 220 E N 3.161 123.294 120.200 -0.112 0.000 2.133 220 E HA 0.386 4.738 4.350 0.003 0.000 0.274 220 E C -0.336 176.227 176.600 -0.062 0.000 0.930 220 E CA -0.356 56.043 56.400 -0.002 0.000 0.770 220 E CB 1.014 30.751 29.700 0.062 0.000 1.104 220 E HN 0.532 nan 8.360 nan 0.000 0.403 221 Y N 1.558 121.887 120.300 0.049 0.000 2.544 221 Y HA 0.085 4.637 4.550 0.003 0.000 0.286 221 Y C 0.631 176.631 175.900 0.166 0.000 1.141 221 Y CA 0.425 58.590 58.100 0.110 0.000 1.299 221 Y CB 0.535 39.040 38.460 0.075 0.000 1.030 221 Y HN 0.440 nan 8.280 nan 0.000 0.543 222 D N 0.543 121.058 120.400 0.192 0.000 2.396 222 D HA 0.018 4.660 4.640 0.003 0.000 0.225 222 D C 0.876 177.156 176.300 -0.033 0.000 1.121 222 D CA -0.009 54.022 54.000 0.051 0.000 0.853 222 D CB 1.090 41.917 40.800 0.045 0.000 1.043 222 D HN 0.289 nan 8.370 nan 0.000 0.500 223 Q N 3.811 123.432 119.800 -0.299 0.000 2.002 223 Q HA -0.192 4.150 4.340 0.003 0.000 0.204 223 Q C 1.727 177.644 176.000 -0.138 0.000 0.988 223 Q CA 1.298 56.901 55.803 -0.333 0.000 0.843 223 Q CB 0.140 28.289 28.738 -0.981 0.000 0.908 223 Q HN 0.546 nan 8.270 nan 0.000 0.420 224 M N 0.492 119.950 119.600 -0.237 0.000 2.195 224 M HA -0.205 4.277 4.480 0.003 0.000 0.260 224 M C 1.934 178.251 176.300 0.029 0.000 1.066 224 M CA 1.616 56.838 55.300 -0.129 0.000 1.089 224 M CB -0.684 31.831 32.600 -0.141 0.000 1.377 224 M HN 0.207 nan 8.290 nan 0.000 0.411 225 K N -0.323 120.098 120.400 0.035 0.000 2.025 225 K HA -0.045 4.277 4.320 0.003 0.000 0.207 225 K C 2.085 178.761 176.600 0.126 0.000 1.049 225 K CA 1.371 57.701 56.287 0.072 0.000 0.933 225 K CB -0.164 32.372 32.500 0.060 0.000 0.714 225 K HN 0.285 nan 8.250 nan 0.000 0.438 226 A N 0.895 123.815 122.820 0.167 0.000 1.908 226 A HA -0.174 4.148 4.320 0.003 0.000 0.218 226 A C 1.918 179.639 177.584 0.228 0.000 1.181 226 A CA 1.412 53.565 52.037 0.193 0.000 0.627 226 A CB -0.747 18.395 19.000 0.236 0.000 0.818 226 A HN 0.210 nan 8.150 nan 0.000 0.445 227 F N 0.412 120.397 119.950 0.058 0.000 2.269 227 F HA -0.020 4.509 4.527 0.003 0.000 0.301 227 F C 1.100 176.932 175.800 0.053 0.000 1.082 227 F CA 0.657 58.698 58.000 0.068 0.000 1.360 227 F CB -0.481 38.547 39.000 0.046 0.000 1.041 227 F HN 0.266 nan 8.300 nan 0.000 0.512 228 E N 0.188 120.510 120.200 0.203 0.000 2.729 228 E HA 0.108 4.460 4.350 0.003 0.000 0.246 228 E C 1.249 177.898 176.600 0.083 0.000 0.984 228 E CA 0.669 57.140 56.400 0.119 0.000 0.951 228 E CB -0.290 29.462 29.700 0.087 0.000 0.914 228 E HN 0.445 nan 8.360 nan 0.000 0.509 229 G N 2.701 111.540 108.800 0.064 0.000 2.258 229 G HA2 -0.326 3.636 3.960 0.003 0.000 0.274 229 G HA3 -0.326 3.636 3.960 0.003 0.000 0.274 229 G C 0.344 175.262 174.900 0.030 0.000 1.021 229 G CA 0.135 45.258 45.100 0.039 0.000 0.798 229 G HN 0.745 nan 8.290 nan 0.000 0.507 230 A N -0.737 122.096 122.820 0.022 0.000 2.386 230 A HA 0.588 4.910 4.320 0.003 0.000 0.248 230 A C 1.111 178.685 177.584 -0.017 0.000 1.082 230 A CA 0.554 52.594 52.037 0.007 0.000 0.789 230 A CB 0.456 19.412 19.000 -0.073 0.000 1.025 230 A HN 0.220 nan 8.150 nan 0.000 0.490 231 D N -0.500 119.912 120.400 0.021 0.000 2.388 231 D HA 0.204 4.845 4.640 0.003 0.000 0.208 231 D C -0.835 175.281 176.300 -0.307 0.000 1.035 231 D CA 1.125 55.062 54.000 -0.105 0.000 0.875 231 D CB 0.323 41.140 40.800 0.029 0.000 0.984 231 D HN 0.436 nan 8.370 nan 0.000 0.508 232 F N 0.738 120.733 119.950 0.076 0.000 2.574 232 F HA 0.357 4.887 4.527 0.005 0.000 0.313 232 F C -0.512 175.325 175.800 0.062 0.000 1.130 232 F CA -0.950 57.123 58.000 0.121 0.000 0.936 232 F CB 2.272 41.358 39.000 0.144 0.000 1.219 232 F HN -0.330 nan 8.300 nan 0.000 0.445 233 I N 3.532 124.228 120.570 0.211 0.000 2.382 233 I HA 0.171 4.342 4.170 0.003 0.000 0.286 233 I C -1.216 174.939 176.117 0.065 0.000 1.002 233 I CA -0.905 60.440 61.300 0.074 0.000 1.135 233 I CB 1.255 39.292 38.000 0.062 0.000 1.288 233 I HN 0.547 nan 8.210 nan 0.000 0.448 234 Y N 6.283 126.536 120.300 -0.080 0.000 2.593 234 Y HA 0.671 5.222 4.550 0.002 0.000 0.331 234 Y C 0.202 175.989 175.900 -0.190 0.000 0.986 234 Y CA -0.685 57.225 58.100 -0.317 0.000 1.262 234 Y CB 1.059 39.123 38.460 -0.661 0.000 1.098 234 Y HN 0.649 nan 8.280 nan 0.000 0.506 235 A N 5.030 127.638 122.820 -0.354 0.000 2.304 235 A HA 0.808 5.130 4.320 0.003 0.000 0.301 235 A C -0.884 176.470 177.584 -0.382 0.000 1.132 235 A CA -0.551 51.439 52.037 -0.079 0.000 0.819 235 A CB 0.904 20.076 19.000 0.286 0.000 1.094 235 A HN 0.608 nan 8.150 nan 0.000 0.492 236 K N 1.336 121.650 120.400 -0.142 0.000 2.592 236 K HA 0.158 4.480 4.320 0.003 0.000 0.259 236 K C -1.432 175.150 176.600 -0.030 0.000 0.937 236 K CA -0.324 55.852 56.287 -0.184 0.000 0.874 236 K CB 0.889 33.243 32.500 -0.244 0.000 1.339 236 K HN 0.821 nan 8.250 nan 0.000 0.425 237 N N 3.065 121.679 118.700 -0.143 0.000 2.495 237 N HA 0.621 5.363 4.740 0.003 0.000 0.280 237 N C -1.200 174.331 175.510 0.034 0.000 1.168 237 N CA -0.096 52.702 53.050 -0.419 0.000 0.978 237 N CB 0.782 38.988 38.487 -0.467 0.000 1.191 237 N HN 0.593 nan 8.380 nan 0.000 0.497 238 W N 0.751 122.031 121.300 -0.033 0.000 3.363 238 W HA 0.693 5.354 4.660 0.001 0.000 0.306 238 W C -1.564 175.212 176.519 0.428 0.000 1.253 238 W CA -1.035 56.415 57.345 0.175 0.000 1.195 238 W CB 0.089 29.661 29.460 0.187 0.000 1.366 238 W HN 0.577 nan 8.180 nan 0.000 0.551 239 A N 2.416 125.594 122.820 0.597 0.000 2.313 239 A HA 0.752 5.074 4.320 0.003 0.000 0.261 239 A C 0.671 178.532 177.584 0.462 0.000 1.090 239 A CA -0.118 52.200 52.037 0.467 0.000 0.807 239 A CB -0.093 19.024 19.000 0.195 0.000 1.055 239 A HN 1.684 nan 8.150 nan 0.000 0.492 240 A N -0.732 122.134 122.820 0.076 0.000 2.536 240 A HA 0.328 4.650 4.320 0.003 0.000 0.234 240 A C 0.342 178.005 177.584 0.133 0.000 1.076 240 A CA 1.214 53.194 52.037 -0.095 0.000 0.769 240 A CB -0.162 18.614 19.000 -0.374 0.000 1.020 240 A HN 1.699 nan 8.150 nan 0.000 0.508 241 Y N 0.640 120.994 120.300 0.091 0.000 2.652 241 Y HA 0.356 4.908 4.550 0.003 0.000 0.274 241 Y C 0.352 176.326 175.900 0.123 0.000 1.148 241 Y CA -0.177 58.054 58.100 0.217 0.000 1.219 241 Y CB 0.001 38.599 38.460 0.230 0.000 1.337 241 Y HN 0.452 nan 8.280 nan 0.000 0.490 242 L N 1.855 123.019 121.223 -0.100 0.000 2.485 242 L HA 0.187 4.529 4.340 0.003 0.000 0.275 242 L C 1.599 178.345 176.870 -0.206 0.000 1.207 242 L CA 0.732 55.447 54.840 -0.208 0.000 0.855 242 L CB -0.092 41.953 42.059 -0.024 0.000 1.114 242 L HN 0.643 nan 8.230 nan 0.000 0.485 243 G N 2.774 111.439 108.800 -0.224 0.000 2.674 243 G HA2 -0.409 3.553 3.960 0.003 0.000 0.375 243 G HA3 -0.409 3.553 3.960 0.003 0.000 0.375 243 G C 0.706 175.535 174.900 -0.118 0.000 1.175 243 G CA 0.772 45.777 45.100 -0.158 0.000 0.925 243 G HN 0.816 nan 8.290 nan 0.000 0.606 244 D N 1.639 121.988 120.400 -0.084 0.000 2.378 244 D HA -0.030 4.612 4.640 0.003 0.000 0.222 244 D C 1.572 177.832 176.300 -0.066 0.000 0.980 244 D CA 0.780 54.742 54.000 -0.063 0.000 0.907 244 D CB -0.140 40.628 40.800 -0.053 0.000 0.899 244 D HN 0.375 nan 8.370 nan 0.000 0.527 245 N N 0.113 118.761 118.700 -0.088 0.000 2.204 245 N HA -0.068 4.674 4.740 0.003 0.000 0.219 245 N C 0.072 175.500 175.510 -0.137 0.000 1.151 245 N CA -0.323 52.656 53.050 -0.118 0.000 0.867 245 N CB 0.335 38.725 38.487 -0.162 0.000 1.043 245 N HN 0.186 nan 8.380 nan 0.000 0.516 246 Y N 2.230 122.395 120.300 -0.225 0.000 2.881 246 Y HA 0.089 4.640 4.550 0.003 0.000 0.335 246 Y C 1.489 177.147 175.900 -0.403 0.000 1.263 246 Y CA 1.004 58.946 58.100 -0.263 0.000 1.572 246 Y CB -0.066 38.266 38.460 -0.214 0.000 1.237 246 Y HN 0.420 nan 8.280 nan 0.000 0.568 247 G N 4.468 112.421 108.800 -1.412 0.000 2.198 247 G HA2 -0.260 3.702 3.960 0.003 0.000 0.260 247 G HA3 -0.260 3.702 3.960 0.003 0.000 0.260 247 G C -0.154 174.243 174.900 -0.837 0.000 1.025 247 G CA 0.359 44.217 45.100 -2.070 0.000 0.769 247 G HN 0.708 nan 8.290 nan 0.000 0.507 248 Q N -1.225 118.311 119.800 -0.441 0.000 2.387 248 Q HA 0.635 4.977 4.340 0.003 0.000 0.273 248 Q C 0.094 176.048 176.000 -0.077 0.000 1.089 248 Q CA -1.075 54.610 55.803 -0.195 0.000 0.824 248 Q CB 1.950 30.592 28.738 -0.160 0.000 1.367 248 Q HN 0.325 nan 8.270 nan 0.000 0.443 249 I N 3.047 123.628 120.570 0.017 0.000 2.322 249 I HA 0.009 4.180 4.170 0.003 0.000 0.292 249 I C 0.888 177.043 176.117 0.063 0.000 1.060 249 I CA 0.137 61.514 61.300 0.129 0.000 1.309 249 I CB 0.463 38.556 38.000 0.156 0.000 1.415 249 I HN 0.537 nan 8.210 nan 0.000 0.492 250 L N 4.143 125.377 121.223 0.019 0.000 2.307 250 L HA 0.111 4.453 4.340 0.003 0.000 0.211 250 L C 0.971 177.883 176.870 0.070 0.000 1.099 250 L CA 0.661 55.451 54.840 -0.083 0.000 0.816 250 L CB -0.032 41.787 42.059 -0.401 0.000 0.952 250 L HN 0.627 nan 8.230 nan 0.000 0.455 251 S N -1.186 114.659 115.700 0.242 0.000 2.588 251 S HA 0.419 4.891 4.470 0.003 0.000 0.269 251 S C -0.195 174.610 174.600 0.342 0.000 1.157 251 S CA -0.083 58.248 58.200 0.218 0.000 0.824 251 S CB 1.802 65.064 63.200 0.104 0.000 1.126 251 S HN 0.124 nan 8.310 nan 0.000 0.464 252 T N -0.423 114.291 114.554 0.266 0.000 3.672 252 T HA 0.284 4.636 4.350 0.003 0.000 0.296 252 T C -0.635 174.195 174.700 0.216 0.000 0.979 252 T CA -0.425 61.815 62.100 0.234 0.000 1.013 252 T CB -0.083 68.866 68.868 0.135 0.000 1.184 252 T HN 0.485 nan 8.240 nan 0.000 0.477 253 D N 2.015 122.593 120.400 0.295 0.000 2.383 253 D HA 0.051 4.693 4.640 0.003 0.000 0.275 253 D C 1.174 177.664 176.300 0.316 0.000 1.344 253 D CA -0.162 54.017 54.000 0.297 0.000 0.984 253 D CB 0.658 41.686 40.800 0.380 0.000 1.104 253 D HN 0.336 nan 8.370 nan 0.000 0.524 254 R N 3.052 123.662 120.500 0.185 0.000 2.357 254 R HA -0.024 4.318 4.340 0.003 0.000 0.202 254 R C 1.025 177.404 176.300 0.132 0.000 1.047 254 R CA 0.309 56.485 56.100 0.127 0.000 1.034 254 R CB 0.134 30.470 30.300 0.061 0.000 0.875 254 R HN 0.364 nan 8.270 nan 0.000 0.473 255 N N -0.856 117.954 118.700 0.184 0.000 2.457 255 N HA -0.130 4.612 4.740 0.003 0.000 0.180 255 N C 0.313 175.848 175.510 0.042 0.000 1.050 255 N CA 0.823 53.919 53.050 0.076 0.000 0.906 255 N CB 0.035 38.544 38.487 0.037 0.000 0.968 255 N HN 0.313 nan 8.380 nan 0.000 0.445 256 W N 1.147 122.486 121.300 0.065 0.000 3.139 256 W HA 0.168 4.830 4.660 0.003 0.000 0.260 256 W C 0.394 176.918 176.519 0.007 0.000 1.312 256 W CA -0.016 57.376 57.345 0.079 0.000 1.606 256 W CB -0.441 29.186 29.460 0.277 0.000 1.118 256 W HN -0.283 nan 8.180 nan 0.000 0.675 257 T N 1.991 116.642 114.554 0.162 0.000 2.792 257 T HA 0.040 4.391 4.350 0.003 0.000 0.286 257 T C 0.457 175.166 174.700 0.016 0.000 0.970 257 T CA 0.038 62.172 62.100 0.057 0.000 1.187 257 T CB 0.564 69.436 68.868 0.005 0.000 0.915 257 T HN -0.372 nan 8.240 nan 0.000 0.529 258 V N 5.039 124.984 119.914 0.051 0.000 2.416 258 V HA 0.317 4.439 4.120 0.003 0.000 0.267 258 V C 1.169 177.219 176.094 -0.074 0.000 1.007 258 V CA 0.216 62.535 62.300 0.031 0.000 1.102 258 V CB -0.531 31.424 31.823 0.220 0.000 1.035 258 V HN 1.033 nan 8.190 nan 0.000 0.473 259 G N 2.686 111.429 108.800 -0.095 0.000 3.016 259 G HA2 0.348 4.310 3.960 0.003 0.000 0.270 259 G HA3 0.348 4.310 3.960 0.003 0.000 0.270 259 G C 0.481 175.330 174.900 -0.085 0.000 1.352 259 G CA -0.216 44.824 45.100 -0.100 0.000 1.060 259 G HN 0.478 nan 8.290 nan 0.000 0.538 260 D N -0.731 119.625 120.400 -0.074 0.000 2.144 260 D HA -0.118 4.524 4.640 0.003 0.000 0.199 260 D C 2.262 178.532 176.300 -0.050 0.000 0.984 260 D CA 0.763 54.732 54.000 -0.051 0.000 0.834 260 D CB -0.031 40.742 40.800 -0.046 0.000 0.955 260 D HN 0.427 nan 8.370 nan 0.000 0.465 261 R N -0.206 120.250 120.500 -0.073 0.000 2.113 261 R HA -0.252 4.089 4.340 0.003 0.000 0.244 261 R C 2.060 178.296 176.300 -0.106 0.000 1.142 261 R CA 2.007 58.056 56.100 -0.086 0.000 0.953 261 R CB -0.019 30.218 30.300 -0.106 0.000 0.860 261 R HN 0.209 nan 8.270 nan 0.000 0.438 262 Q N -0.845 118.856 119.800 -0.166 0.000 2.123 262 Q HA 0.017 4.359 4.340 0.003 0.000 0.196 262 Q C 2.092 178.117 176.000 0.041 0.000 0.958 262 Q CA 1.148 56.795 55.803 -0.260 0.000 0.841 262 Q CB 0.000 28.278 28.738 -0.767 0.000 0.915 262 Q HN 0.242 nan 8.270 nan 0.000 0.455 263 M N 0.443 120.111 119.600 0.114 0.000 2.149 263 M HA -0.105 4.377 4.480 0.003 0.000 0.261 263 M C 2.203 178.575 176.300 0.122 0.000 1.064 263 M CA 1.668 57.092 55.300 0.206 0.000 1.102 263 M CB -1.308 31.363 32.600 0.119 0.000 1.369 263 M HN 0.319 nan 8.290 nan 0.000 0.408 264 A N -0.057 122.795 122.820 0.054 0.000 1.927 264 A HA -0.131 4.191 4.320 0.003 0.000 0.220 264 A C 2.295 179.905 177.584 0.043 0.000 1.185 264 A CA 2.077 54.131 52.037 0.028 0.000 0.639 264 A CB -1.029 17.972 19.000 0.002 0.000 0.820 264 A HN 0.344 nan 8.150 nan 0.000 0.451 265 V N 0.736 120.690 119.914 0.067 0.000 3.305 265 V HA -0.058 4.063 4.120 0.003 0.000 0.269 265 V C 1.638 177.796 176.094 0.106 0.000 1.157 265 V CA 1.347 63.693 62.300 0.077 0.000 1.157 265 V CB -1.785 30.087 31.823 0.081 0.000 0.772 265 V HN 0.809 nan 8.190 nan 0.000 0.498 266 T N -2.067 112.564 114.554 0.128 0.000 2.824 266 T HA 0.092 4.444 4.350 0.003 0.000 0.277 266 T C 0.475 175.190 174.700 0.024 0.000 0.975 266 T CA -0.476 61.677 62.100 0.089 0.000 0.966 266 T CB 0.626 69.546 68.868 0.087 0.000 1.054 266 T HN 0.304 nan 8.240 nan 0.000 0.533 267 N N 0.952 119.646 118.700 -0.010 0.000 3.091 267 N HA -0.011 4.731 4.740 0.003 0.000 0.301 267 N C 0.355 175.809 175.510 -0.094 0.000 1.325 267 N CA -0.062 52.964 53.050 -0.040 0.000 1.143 267 N CB -0.969 37.496 38.487 -0.037 0.000 1.450 267 N HN 0.821 nan 8.380 nan 0.000 0.542 268 N N 0.156 118.808 118.700 -0.081 0.000 2.725 268 N HA -0.222 4.520 4.740 0.003 0.000 0.251 268 N C -0.452 174.913 175.510 -0.242 0.000 1.031 268 N CA 0.010 52.983 53.050 -0.129 0.000 0.720 268 N CB -0.630 37.773 38.487 -0.139 0.000 0.930 268 N HN 0.443 nan 8.380 nan 0.000 0.543 269 A N 0.618 123.326 122.820 -0.186 0.000 2.448 269 A HA 0.316 4.637 4.320 0.003 0.000 0.239 269 A C -0.052 177.386 177.584 -0.244 0.000 1.080 269 A CA 0.114 51.993 52.037 -0.264 0.000 0.779 269 A CB 0.203 19.131 19.000 -0.119 0.000 1.026 269 A HN 0.401 nan 8.150 nan 0.000 0.499 270 Y N -0.896 119.245 120.300 -0.265 0.000 2.300 270 Y HA 0.412 4.964 4.550 0.004 0.000 0.328 270 Y C 0.002 175.950 175.900 0.080 0.000 1.270 270 Y CA 0.298 58.329 58.100 -0.114 0.000 1.352 270 Y CB 0.859 39.186 38.460 -0.222 0.000 1.286 270 Y HN 0.590 nan 8.280 nan 0.000 0.536 271 F N 3.191 123.257 119.950 0.194 0.000 2.458 271 F HA 0.627 5.154 4.527 0.000 0.000 0.336 271 F C -1.031 174.854 175.800 0.142 0.000 1.114 271 F CA -1.103 56.987 58.000 0.151 0.000 0.987 271 F CB 0.725 39.790 39.000 0.109 0.000 1.130 271 F HN 0.362 nan 8.300 nan 0.000 0.458 272 M N 5.785 124.929 119.600 -0.761 0.000 2.591 272 M HA 0.397 4.879 4.480 0.003 0.000 0.306 272 M C -1.529 174.252 176.300 -0.865 0.000 1.190 272 M CA -0.712 54.266 55.300 -0.538 0.000 0.889 272 M CB 2.395 34.955 32.600 -0.067 0.000 1.728 272 M HN 0.624 nan 8.290 nan 0.000 0.458 273 H N 0.289 118.991 119.070 -0.614 0.000 3.140 273 H HA 0.173 4.731 4.556 0.002 0.000 0.336 273 H C -0.027 175.104 175.328 -0.328 0.000 1.142 273 H CA -0.726 54.971 56.048 -0.586 0.000 1.308 273 H CB 1.725 31.283 29.762 -0.340 0.000 1.970 273 H HN 1.041 nan 8.280 nan 0.000 0.521 274 C N 2.835 121.946 119.300 -0.315 0.000 2.456 274 C HA 0.262 4.724 4.460 0.003 0.000 0.279 274 C C 0.623 175.689 174.990 0.127 0.000 1.427 274 C CA -0.102 58.877 59.018 -0.064 0.000 1.778 274 C CB -1.393 26.276 27.740 -0.118 0.000 1.842 274 C HN 0.631 nan 8.230 nan 0.000 0.531 275 L N -1.087 120.381 121.223 0.408 0.000 0.588 275 L HA -0.081 4.261 4.340 0.003 0.000 0.356 275 L C -2.324 174.645 176.870 0.165 0.000 1.005 275 L CA 0.242 55.198 54.840 0.193 0.000 1.223 275 L CB -1.607 40.501 42.059 0.082 0.000 0.021 275 L HN 0.150 nan 8.230 nan 0.000 0.093 276 P HA 0.421 nan 4.420 nan 0.000 0.270 276 P C -1.063 176.222 177.300 -0.024 0.000 1.223 276 P CA -0.296 62.836 63.100 0.054 0.000 0.785 276 P CB 0.651 32.396 31.700 0.074 0.000 0.923 277 V N 1.992 121.814 119.914 -0.154 0.000 2.638 277 V HA 0.427 4.549 4.120 0.003 0.000 0.306 277 V C 0.067 176.065 176.094 -0.160 0.000 1.052 277 V CA -0.833 61.273 62.300 -0.324 0.000 0.885 277 V CB 1.975 33.471 31.823 -0.545 0.000 0.999 277 V HN 0.369 nan 8.190 nan 0.000 0.424 278 R N 3.243 123.664 120.500 -0.132 0.000 2.196 278 R HA 0.446 4.788 4.340 0.003 0.000 0.340 278 R C -0.012 176.214 176.300 -0.125 0.000 1.043 278 R CA -0.516 55.507 56.100 -0.128 0.000 0.883 278 R CB 0.852 31.035 30.300 -0.196 0.000 1.078 278 R HN 0.620 nan 8.270 nan 0.000 0.462 279 R N 2.708 123.144 120.500 -0.105 0.000 2.570 279 R HA -0.012 4.330 4.340 0.003 0.000 0.277 279 R C 0.173 176.419 176.300 -0.091 0.000 1.039 279 R CA -0.140 55.902 56.100 -0.097 0.000 1.065 279 R CB 0.280 30.532 30.300 -0.080 0.000 0.964 279 R HN 0.714 nan 8.270 nan 0.000 0.428 280 N N 1.237 119.883 118.700 -0.090 0.000 2.776 280 N HA -0.196 4.546 4.740 0.003 0.000 0.249 280 N C -0.191 175.274 175.510 -0.076 0.000 1.111 280 N CA 1.149 54.153 53.050 -0.077 0.000 0.711 280 N CB -0.397 38.051 38.487 -0.065 0.000 1.065 280 N HN 0.588 nan 8.380 nan 0.000 0.556 281 M N -1.396 118.151 119.600 -0.089 0.000 1.978 281 M HA 0.240 4.721 4.480 0.003 0.000 0.183 281 M C 1.572 177.816 176.300 -0.094 0.000 1.661 281 M CA 0.302 55.540 55.300 -0.103 0.000 0.926 281 M CB -0.219 32.286 32.600 -0.158 0.000 1.530 281 M HN -0.049 nan 8.290 nan 0.000 0.591 282 I N -0.448 120.073 120.570 -0.081 0.000 2.429 282 I HA 0.126 4.298 4.170 0.003 0.000 0.247 282 I C 0.919 177.051 176.117 0.024 0.000 1.099 282 I CA 0.859 62.146 61.300 -0.021 0.000 1.422 282 I CB -0.007 38.014 38.000 0.035 0.000 1.112 282 I HN 0.071 nan 8.210 nan 0.000 0.430 283 V N -0.202 119.686 119.914 -0.043 0.000 3.012 283 V HA 0.359 4.481 4.120 0.003 0.000 0.307 283 V C -0.315 175.676 176.094 -0.171 0.000 1.166 283 V CA -0.471 61.742 62.300 -0.143 0.000 0.974 283 V CB 2.226 33.844 31.823 -0.342 0.000 1.040 283 V HN 0.188 nan 8.190 nan 0.000 0.428 284 T N 3.889 118.330 114.554 -0.188 0.000 2.926 284 T HA 0.086 4.438 4.350 0.003 0.000 0.307 284 T C 0.755 175.364 174.700 -0.151 0.000 1.059 284 T CA 0.274 62.287 62.100 -0.145 0.000 1.122 284 T CB 0.548 69.340 68.868 -0.128 0.000 0.972 284 T HN 0.852 nan 8.240 nan 0.000 0.545 285 D N 1.808 122.144 120.400 -0.106 0.000 2.106 285 D HA -0.127 4.515 4.640 0.003 0.000 0.191 285 D C 1.806 178.052 176.300 -0.090 0.000 0.997 285 D CA 1.312 55.259 54.000 -0.088 0.000 0.834 285 D CB -0.072 40.690 40.800 -0.063 0.000 0.956 285 D HN 0.566 nan 8.370 nan 0.000 0.448 286 D N 0.203 120.553 120.400 -0.084 0.000 2.104 286 D HA -0.118 4.524 4.640 0.003 0.000 0.194 286 D C 2.334 178.577 176.300 -0.095 0.000 0.994 286 D CA 0.643 54.599 54.000 -0.073 0.000 0.830 286 D CB -0.261 40.501 40.800 -0.062 0.000 0.959 286 D HN 0.119 nan 8.370 nan 0.000 0.452 287 V N 1.630 121.453 119.914 -0.151 0.000 2.261 287 V HA -0.202 3.920 4.120 0.003 0.000 0.246 287 V C 2.565 178.518 176.094 -0.234 0.000 1.047 287 V CA 1.107 63.278 62.300 -0.214 0.000 1.015 287 V CB -0.353 31.255 31.823 -0.358 0.000 0.642 287 V HN 0.157 nan 8.190 nan 0.000 0.446 288 I N -0.216 120.190 120.570 -0.272 0.000 2.493 288 I HA -0.200 3.971 4.170 0.003 0.000 0.254 288 I C 2.344 178.445 176.117 -0.026 0.000 1.160 288 I CA 1.484 62.698 61.300 -0.142 0.000 1.445 288 I CB 0.007 37.941 38.000 -0.111 0.000 1.086 288 I HN 0.433 nan 8.210 nan 0.000 0.433 289 E N 0.186 120.360 120.200 -0.042 0.000 2.442 289 E HA -0.021 4.331 4.350 0.003 0.000 0.195 289 E C 1.017 177.620 176.600 0.005 0.000 1.030 289 E CA 0.242 56.636 56.400 -0.011 0.000 0.869 289 E CB 0.082 29.770 29.700 -0.021 0.000 0.857 289 E HN 0.482 nan 8.360 nan 0.000 0.505 290 S N 1.738 117.436 115.700 -0.003 0.000 2.589 290 S HA 0.050 4.522 4.470 0.003 0.000 0.265 290 S C -1.344 173.287 174.600 0.052 0.000 1.342 290 S CA -1.115 57.094 58.200 0.015 0.000 1.005 290 S CB 0.819 64.020 63.200 0.002 0.000 0.909 290 S HN -0.131 nan 8.310 nan 0.000 0.555 291 P HA -0.039 nan 4.420 nan 0.000 0.226 291 P C 0.709 178.094 177.300 0.142 0.000 1.153 291 P CA 0.866 64.020 63.100 0.091 0.000 0.777 291 P CB 0.037 31.782 31.700 0.074 0.000 0.794 292 Q N -0.169 119.704 119.800 0.121 0.000 2.435 292 Q HA 0.047 4.389 4.340 0.003 0.000 0.207 292 Q C 1.102 177.275 176.000 0.288 0.000 0.956 292 Q CA 0.383 56.288 55.803 0.171 0.000 0.917 292 Q CB -0.682 28.088 28.738 0.054 0.000 0.997 292 Q HN 0.095 nan 8.270 nan 0.000 0.497 293 S N 0.757 116.592 115.700 0.225 0.000 2.455 293 S HA 0.222 4.694 4.470 0.003 0.000 0.278 293 S C 0.601 175.291 174.600 0.149 0.000 1.216 293 S CA -0.491 57.865 58.200 0.261 0.000 1.055 293 S CB -0.016 63.317 63.200 0.221 0.000 0.939 293 S HN 0.402 nan 8.310 nan 0.000 0.494 294 I N 3.482 124.089 120.570 0.061 0.000 3.816 294 I HA 0.300 4.472 4.170 0.003 0.000 0.334 294 I C 1.132 177.187 176.117 -0.103 0.000 1.551 294 I CA -0.384 60.827 61.300 -0.149 0.000 1.153 294 I CB 0.042 37.702 38.000 -0.566 0.000 1.197 294 I HN 0.375 nan 8.210 nan 0.000 0.439 295 V N 1.439 121.360 119.914 0.012 0.000 2.278 295 V HA -0.307 3.814 4.120 0.003 0.000 0.251 295 V C 2.435 178.525 176.094 -0.006 0.000 1.062 295 V CA 2.409 64.719 62.300 0.018 0.000 1.038 295 V CB -0.228 31.654 31.823 0.098 0.000 0.646 295 V HN 0.490 nan 8.190 nan 0.000 0.447 296 I N -0.485 120.087 120.570 0.003 0.000 2.163 296 I HA -0.070 4.102 4.170 0.003 0.000 0.240 296 I C -0.170 175.941 176.117 -0.011 0.000 1.081 296 I CA 1.610 62.912 61.300 0.003 0.000 1.353 296 I CB -1.725 36.286 38.000 0.019 0.000 1.054 296 I HN 0.304 nan 8.210 nan 0.000 0.407 297 P HA -0.202 nan 4.420 nan 0.000 0.217 297 P C 1.622 178.896 177.300 -0.042 0.000 1.148 297 P CA 1.402 64.499 63.100 -0.004 0.000 0.828 297 P CB 0.053 31.744 31.700 -0.014 0.000 0.783 298 E N -0.375 119.773 120.200 -0.085 0.000 2.007 298 E HA -0.198 4.154 4.350 0.003 0.000 0.194 298 E C 2.046 178.607 176.600 -0.066 0.000 0.999 298 E CA 1.222 57.572 56.400 -0.084 0.000 0.811 298 E CB -0.604 29.050 29.700 -0.078 0.000 0.762 298 E HN 0.022 nan 8.360 nan 0.000 0.450 299 A N 1.375 124.170 122.820 -0.043 0.000 1.927 299 A HA -0.271 4.051 4.320 0.003 0.000 0.220 299 A C 2.415 179.973 177.584 -0.043 0.000 1.185 299 A CA 2.459 54.477 52.037 -0.032 0.000 0.639 299 A CB -1.056 17.939 19.000 -0.008 0.000 0.820 299 A HN 0.456 nan 8.150 nan 0.000 0.451 300 A N -0.003 122.795 122.820 -0.037 0.000 1.917 300 A HA -0.270 4.051 4.320 0.003 0.000 0.219 300 A C 1.849 179.385 177.584 -0.079 0.000 1.182 300 A CA 1.871 53.884 52.037 -0.040 0.000 0.633 300 A CB -0.980 18.010 19.000 -0.016 0.000 0.819 300 A HN 0.748 nan 8.150 nan 0.000 0.448 301 N N -1.020 117.619 118.700 -0.102 0.000 2.519 301 N HA -0.110 4.632 4.740 0.003 0.000 0.186 301 N C 1.658 177.036 175.510 -0.220 0.000 1.062 301 N CA 0.170 53.115 53.050 -0.175 0.000 0.910 301 N CB -0.042 38.331 38.487 -0.190 0.000 0.958 301 N HN 0.261 nan 8.380 nan 0.000 0.445 302 R N 1.195 121.599 120.500 -0.159 0.000 2.120 302 R HA -0.131 4.211 4.340 0.003 0.000 0.234 302 R C 1.801 178.006 176.300 -0.159 0.000 1.123 302 R CA 0.863 56.872 56.100 -0.152 0.000 0.975 302 R CB -0.427 29.828 30.300 -0.076 0.000 0.866 302 R HN 0.519 nan 8.270 nan 0.000 0.446 303 E N 0.283 120.398 120.200 -0.142 0.000 2.106 303 E HA -0.139 4.213 4.350 0.003 0.000 0.192 303 E C 1.742 178.217 176.600 -0.208 0.000 0.984 303 E CA 0.769 57.083 56.400 -0.144 0.000 0.806 303 E CB 0.170 29.799 29.700 -0.118 0.000 0.750 303 E HN 0.064 nan 8.360 nan 0.000 0.458 304 I N 1.412 121.829 120.570 -0.256 0.000 2.133 304 I HA -0.245 3.927 4.170 0.003 0.000 0.238 304 I C 2.791 178.642 176.117 -0.443 0.000 1.074 304 I CA 1.524 62.627 61.300 -0.328 0.000 1.342 304 I CB -1.826 35.950 38.000 -0.372 0.000 1.053 304 I HN 0.177 nan 8.210 nan 0.000 0.404 305 S N 1.935 117.281 115.700 -0.589 0.000 2.374 305 S HA -0.218 4.254 4.470 0.003 0.000 0.227 305 S C 2.238 176.578 174.600 -0.433 0.000 1.037 305 S CA 1.441 59.148 58.200 -0.823 0.000 1.024 305 S CB -0.927 61.839 63.200 -0.722 0.000 0.861 305 S HN 0.438 nan 8.310 nan 0.000 0.456 306 A N 1.795 124.424 122.820 -0.319 0.000 1.873 306 A HA -0.014 4.308 4.320 0.003 0.000 0.215 306 A C 2.477 179.878 177.584 -0.305 0.000 1.186 306 A CA 2.027 53.889 52.037 -0.292 0.000 0.616 306 A CB -1.677 17.210 19.000 -0.189 0.000 0.823 306 A HN 0.571 nan 8.150 nan 0.000 0.442 307 T N -0.189 114.212 114.554 -0.256 0.000 2.720 307 T HA -0.132 4.220 4.350 0.003 0.000 0.268 307 T C 1.888 176.459 174.700 -0.215 0.000 1.037 307 T CA 1.629 63.598 62.100 -0.217 0.000 1.144 307 T CB -0.469 68.282 68.868 -0.195 0.000 0.864 307 T HN 0.157 nan 8.240 nan 0.000 0.444 308 V N 1.164 120.947 119.914 -0.219 0.000 2.237 308 V HA -0.159 3.962 4.120 0.003 0.000 0.245 308 V C 2.689 178.672 176.094 -0.186 0.000 1.046 308 V CA 1.426 63.635 62.300 -0.151 0.000 1.007 308 V CB -0.806 30.997 31.823 -0.034 0.000 0.638 308 V HN 0.304 nan 8.190 nan 0.000 0.445 309 V N -0.509 119.238 119.914 -0.278 0.000 2.287 309 V HA -0.269 3.852 4.120 0.003 0.000 0.248 309 V C 2.417 178.277 176.094 -0.389 0.000 1.053 309 V CA 1.882 63.897 62.300 -0.475 0.000 1.027 309 V CB -0.662 30.615 31.823 -0.910 0.000 0.646 309 V HN 0.387 nan 8.190 nan 0.000 0.447 310 L N 0.113 121.099 121.223 -0.394 0.000 2.012 310 L HA -0.186 4.156 4.340 0.003 0.000 0.210 310 L C 2.457 179.213 176.870 -0.190 0.000 1.073 310 L CA 2.160 56.818 54.840 -0.303 0.000 0.748 310 L CB -1.067 40.830 42.059 -0.269 0.000 0.891 310 L HN 0.375 nan 8.230 nan 0.000 0.431 311 K N -1.033 119.253 120.400 -0.191 0.000 2.009 311 K HA -0.215 4.106 4.320 0.003 0.000 0.210 311 K C 2.254 178.758 176.600 -0.159 0.000 1.049 311 K CA 1.301 57.478 56.287 -0.182 0.000 0.929 311 K CB -0.032 32.319 32.500 -0.248 0.000 0.714 311 K HN 0.126 nan 8.250 nan 0.000 0.440 312 R N 0.816 121.223 120.500 -0.155 0.000 2.094 312 R HA -0.156 4.186 4.340 0.003 0.000 0.239 312 R C 2.489 178.746 176.300 -0.072 0.000 1.137 312 R CA 1.559 57.596 56.100 -0.106 0.000 0.943 312 R CB -1.135 29.109 30.300 -0.095 0.000 0.850 312 R HN 0.352 nan 8.270 nan 0.000 0.433 313 L N 0.689 121.864 121.223 -0.079 0.000 2.013 313 L HA -0.214 4.128 4.340 0.003 0.000 0.212 313 L C 2.667 179.521 176.870 -0.025 0.000 1.073 313 L CA 1.256 56.078 54.840 -0.031 0.000 0.753 313 L CB -0.606 41.443 42.059 -0.017 0.000 0.890 313 L HN 0.150 nan 8.230 nan 0.000 0.432 314 L N -0.304 120.893 121.223 -0.044 0.000 1.989 314 L HA -0.250 4.091 4.340 0.003 0.000 0.211 314 L C 2.603 179.454 176.870 -0.032 0.000 1.071 314 L CA 1.544 56.367 54.840 -0.029 0.000 0.749 314 L CB -0.570 41.466 42.059 -0.038 0.000 0.890 314 L HN 0.299 nan 8.230 nan 0.000 0.431 315 E N -0.458 119.712 120.200 -0.050 0.000 2.219 315 E HA -0.273 4.079 4.350 0.003 0.000 0.198 315 E C 1.359 177.938 176.600 -0.034 0.000 0.998 315 E CA 1.293 57.668 56.400 -0.042 0.000 0.818 315 E CB -0.340 29.326 29.700 -0.056 0.000 0.741 315 E HN 0.532 nan 8.360 nan 0.000 0.477 316 N N 0.164 118.841 118.700 -0.038 0.000 2.235 316 N HA 0.083 4.825 4.740 0.003 0.000 0.209 316 N C -0.306 175.166 175.510 -0.063 0.000 1.122 316 N CA -0.309 52.700 53.050 -0.067 0.000 0.845 316 N CB 0.372 38.822 38.487 -0.061 0.000 1.004 316 N HN -0.008 nan 8.380 nan 0.000 0.499 317 L N 2.571 123.773 121.223 -0.034 0.000 2.426 317 L HA 0.235 4.576 4.340 0.003 0.000 0.271 317 L C -1.210 175.643 176.870 -0.029 0.000 1.169 317 L CA -1.368 53.460 54.840 -0.020 0.000 0.836 317 L CB 0.196 42.254 42.059 -0.002 0.000 1.112 317 L HN 0.193 nan 8.230 nan 0.000 0.465 318 P HA 0.000 nan 4.420 nan 0.000 0.216 318 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 318 P CB 0.000 31.688 31.700 -0.019 0.000 0.726