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 2gps_1_B DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMLDKI VIANRGEIAL RILRACKRLG IKTVAVHSSA DRDLKHVLLA DATA SEQUENCE DETVCIGPAP SVKSYLNIPA IISAAEITGA VAIHPGYGFL SENANFAEQV DATA SEQUENCE ERSGFIFIGP KAETIRLMGD KVSAIAAMKK AGVPCVPGSD GPLGDDMDKN DATA SEQUENCE RAIAKRIGYP VIIKASGXXX XXGMRVVRGD AELAQSISMT RAEAKAAFSN DATA SEQUENCE DMVYMEKYLE NPRHVEIQVL ADGQGNAIYL AERDCSMQRR HQKVVEEAPA DATA SEQUENCE PGITPELRRY IGERCAKACV DIGYRGAGTF EFLFENGEFY FIEMNTRIQV DATA SEQUENCE EHPVTEMITG VDLIKEQLRI AAGQPLSIKQ EEVHVRGHAV ECRINAEDPN DATA SEQUENCE TFLPSPGKIT RFHAPGGFGV RWESHIYAGY TVPPYYDSMI GKLICYGENR DATA SEQUENCE DVAIARMKNA LQELIIDGIK TNVDLQIRIM NDENFQHGGT NIHYLEKKLG DATA SEQUENCE L 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.300 177.300 0.000 0.000 1.155 -4 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 -4 P CB 0.000 31.693 31.700 -0.011 0.000 0.726 -3 R N 1.140 121.644 120.500 0.008 0.000 2.193 -3 R HA 0.335 4.673 4.340 -0.003 0.000 0.213 -3 R C 0.998 177.318 176.300 0.033 0.000 1.055 -3 R CA 1.497 57.609 56.100 0.020 0.000 0.995 -3 R CB -0.111 30.202 30.300 0.021 0.000 0.893 -3 R HN 0.615 nan 8.270 nan 0.000 0.459 -2 G N -0.898 107.918 108.800 0.027 0.000 4.740 -2 G HA2 0.125 4.084 3.960 -0.003 0.000 0.290 -2 G HA3 0.125 4.084 3.960 -0.003 0.000 0.290 -2 G C -0.447 174.469 174.900 0.027 0.000 1.333 -2 G CA -0.483 44.650 45.100 0.054 0.000 0.923 -2 G HN 0.110 nan 8.290 nan 0.000 0.559 -1 S N 1.564 117.233 115.700 -0.051 0.000 2.872 -1 S HA 0.096 4.564 4.470 -0.003 0.000 0.240 -1 S C 0.500 174.957 174.600 -0.238 0.000 0.983 -1 S CA 0.486 58.593 58.200 -0.156 0.000 1.012 -1 S CB -1.099 61.964 63.200 -0.229 0.000 0.797 -1 S HN 0.949 nan 8.310 nan 0.000 0.540 0 H N -4.551 114.520 119.070 0.001 0.000 2.848 0 H HA 0.059 4.612 4.556 -0.004 0.000 0.245 0 H C 0.353 175.682 175.328 0.002 0.000 1.295 0 H CA -0.968 55.081 56.048 0.001 0.000 1.575 0 H CB -0.447 29.315 29.762 0.001 0.000 1.812 0 H HN -0.107 nan 8.280 nan 0.000 0.467 1 M N 0.852 120.521 119.600 0.116 0.000 2.126 1 M HA -0.045 4.433 4.480 -0.003 0.000 0.259 1 M C 1.237 177.539 176.300 0.003 0.000 1.073 1 M CA 1.668 56.992 55.300 0.040 0.000 1.103 1 M CB -0.352 32.252 32.600 0.006 0.000 1.284 1 M HN 0.614 nan 8.290 nan 0.000 0.420 2 L N 1.308 122.480 121.223 -0.084 0.000 2.697 2 L HA -0.090 4.248 4.340 -0.003 0.000 0.239 2 L C 0.908 177.717 176.870 -0.102 0.000 1.430 2 L CA -0.487 54.300 54.840 -0.088 0.000 1.193 2 L CB -0.828 41.168 42.059 -0.105 0.000 1.516 2 L HN 0.301 nan 8.230 nan 0.000 0.439 3 D N 1.564 121.968 120.400 0.006 0.000 2.268 3 D HA -0.249 4.389 4.640 -0.003 0.000 0.189 3 D C 0.998 177.340 176.300 0.069 0.000 1.010 3 D CA 1.766 55.822 54.000 0.093 0.000 0.862 3 D CB 0.274 41.129 40.800 0.092 0.000 0.943 3 D HN 0.325 nan 8.370 nan 0.000 0.451 4 K N -0.584 119.841 120.400 0.042 0.000 2.513 4 K HA 0.420 4.738 4.320 -0.003 0.000 0.251 4 K C -1.448 175.163 176.600 0.019 0.000 0.939 4 K CA -0.557 55.751 56.287 0.036 0.000 0.793 4 K CB 1.176 33.704 32.500 0.047 0.000 1.241 4 K HN -0.038 nan 8.250 nan 0.000 0.431 5 I N 3.514 124.087 120.570 0.005 0.000 2.646 5 I HA 0.359 4.527 4.170 -0.003 0.000 0.299 5 I C -0.516 175.595 176.117 -0.009 0.000 1.036 5 I CA -1.367 59.931 61.300 -0.004 0.000 1.074 5 I CB 2.208 40.206 38.000 -0.003 0.000 1.258 5 I HN 0.278 nan 8.210 nan 0.000 0.430 6 V N 6.126 126.026 119.914 -0.024 0.000 2.370 6 V HA 0.337 4.456 4.120 -0.003 0.000 0.283 6 V C 0.228 176.329 176.094 0.013 0.000 1.023 6 V CA -0.462 61.826 62.300 -0.020 0.000 0.857 6 V CB 1.543 33.325 31.823 -0.069 0.000 0.985 6 V HN 0.441 nan 8.190 nan 0.000 0.443 7 I N 4.691 125.274 120.570 0.022 0.000 2.278 7 I HA 0.247 4.415 4.170 -0.003 0.000 0.300 7 I C 1.164 177.284 176.117 0.005 0.000 1.174 7 I CA 0.091 61.391 61.300 -0.001 0.000 1.347 7 I CB 0.637 38.620 38.000 -0.027 0.000 1.473 7 I HN 0.677 nan 8.210 nan 0.000 0.595 8 A N 6.081 128.917 122.820 0.028 0.000 3.048 8 A HA 0.238 4.556 4.320 -0.003 0.000 0.264 8 A C 0.361 177.919 177.584 -0.044 0.000 1.796 8 A CA 0.237 52.292 52.037 0.030 0.000 1.445 8 A CB -0.604 18.466 19.000 0.116 0.000 1.074 8 A HN 0.809 nan 8.150 nan 0.000 0.621 9 N N 0.036 118.658 118.700 -0.131 0.000 3.505 9 N HA 0.372 5.110 4.740 -0.003 0.000 0.349 9 N C -0.832 174.405 175.510 -0.456 0.000 1.491 9 N CA -0.066 52.806 53.050 -0.297 0.000 0.859 9 N CB 0.912 39.247 38.487 -0.253 0.000 2.068 9 N HN 0.684 nan 8.380 nan 0.000 0.500 10 R N -1.309 118.865 120.500 -0.543 0.000 2.921 10 R HA 0.564 4.903 4.340 -0.003 0.000 0.268 10 R C 0.615 176.590 176.300 -0.542 0.000 1.008 10 R CA 0.013 55.770 56.100 -0.571 0.000 0.876 10 R CB -0.216 29.622 30.300 -0.769 0.000 1.395 10 R HN 0.713 nan 8.270 nan 0.000 0.443 11 G N 0.914 109.372 108.800 -0.570 0.000 2.611 11 G HA2 -0.482 3.476 3.960 -0.003 0.000 0.301 11 G HA3 -0.482 3.476 3.960 -0.003 0.000 0.301 11 G C 0.634 175.213 174.900 -0.536 0.000 1.233 11 G CA 1.336 45.928 45.100 -0.846 0.000 0.993 11 G HN 1.018 nan 8.290 nan 0.000 0.553 12 E N -0.175 119.929 120.200 -0.161 0.000 2.276 12 E HA 0.282 4.630 4.350 -0.003 0.000 0.193 12 E C 2.414 178.925 176.600 -0.148 0.000 0.983 12 E CA 1.331 57.729 56.400 -0.003 0.000 0.861 12 E CB -0.110 29.639 29.700 0.082 0.000 0.817 12 E HN 0.790 nan 8.360 nan 0.000 0.485 13 I N 1.119 121.528 120.570 -0.268 0.000 2.394 13 I HA -0.006 4.162 4.170 -0.003 0.000 0.251 13 I C 2.146 178.025 176.117 -0.397 0.000 1.136 13 I CA 1.254 62.343 61.300 -0.352 0.000 1.425 13 I CB -0.607 36.928 38.000 -0.776 0.000 1.079 13 I HN 0.192 nan 8.210 nan 0.000 0.425 14 A N 0.478 123.000 122.820 -0.497 0.000 1.873 14 A HA -0.243 4.075 4.320 -0.003 0.000 0.218 14 A C 2.276 179.593 177.584 -0.446 0.000 1.193 14 A CA 2.240 53.899 52.037 -0.629 0.000 0.629 14 A CB -1.326 16.961 19.000 -1.188 0.000 0.826 14 A HN 0.512 nan 8.150 nan 0.000 0.447 15 L N -0.293 120.737 121.223 -0.322 0.000 2.017 15 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 15 L C 2.457 179.263 176.870 -0.107 0.000 1.073 15 L CA 2.613 57.382 54.840 -0.118 0.000 0.745 15 L CB -0.682 41.347 42.059 -0.050 0.000 0.894 15 L HN 0.463 nan 8.230 nan 0.000 0.432 16 R N 0.031 120.456 120.500 -0.125 0.000 2.113 16 R HA -0.206 4.132 4.340 -0.003 0.000 0.244 16 R C 2.124 178.359 176.300 -0.109 0.000 1.142 16 R CA 2.449 58.501 56.100 -0.080 0.000 0.953 16 R CB -0.911 29.372 30.300 -0.029 0.000 0.860 16 R HN 0.528 nan 8.270 nan 0.000 0.438 17 I N 0.054 120.504 120.570 -0.200 0.000 2.163 17 I HA -0.229 3.939 4.170 -0.003 0.000 0.240 17 I C 2.367 178.406 176.117 -0.129 0.000 1.081 17 I CA 1.259 62.417 61.300 -0.236 0.000 1.353 17 I CB -0.314 37.447 38.000 -0.400 0.000 1.054 17 I HN 0.257 nan 8.210 nan 0.000 0.407 18 L N 0.725 121.891 121.223 -0.095 0.000 2.013 18 L HA -0.286 4.052 4.340 -0.003 0.000 0.212 18 L C 2.835 179.693 176.870 -0.020 0.000 1.073 18 L CA 1.667 56.493 54.840 -0.023 0.000 0.753 18 L CB -0.348 41.736 42.059 0.042 0.000 0.890 18 L HN 0.137 nan 8.230 nan 0.000 0.432 19 R N -0.090 120.394 120.500 -0.026 0.000 2.132 19 R HA -0.247 4.091 4.340 -0.003 0.000 0.233 19 R C 2.309 178.600 176.300 -0.015 0.000 1.125 19 R CA 1.809 57.899 56.100 -0.016 0.000 0.914 19 R CB -1.043 29.246 30.300 -0.018 0.000 0.845 19 R HN 0.594 nan 8.270 nan 0.000 0.431 20 A N 0.630 123.435 122.820 -0.024 0.000 1.986 20 A HA -0.230 4.088 4.320 -0.003 0.000 0.220 20 A C 2.545 180.120 177.584 -0.014 0.000 1.171 20 A CA 1.758 53.784 52.037 -0.018 0.000 0.640 20 A CB -0.941 18.044 19.000 -0.025 0.000 0.811 20 A HN 0.526 nan 8.150 nan 0.000 0.451 21 C N -0.819 118.469 119.300 -0.021 0.000 2.432 21 C HA -0.074 4.384 4.460 -0.003 0.000 0.277 21 C C 2.770 177.765 174.990 0.008 0.000 1.249 21 C CA 1.281 60.291 59.018 -0.012 0.000 1.725 21 C CB -0.851 26.880 27.740 -0.014 0.000 2.028 21 C HN 0.588 nan 8.230 nan 0.000 0.477 22 K N 0.220 120.625 120.400 0.009 0.000 2.057 22 K HA -0.135 4.183 4.320 -0.003 0.000 0.207 22 K C 2.097 178.712 176.600 0.025 0.000 1.049 22 K CA 1.364 57.662 56.287 0.018 0.000 0.931 22 K CB -0.288 32.218 32.500 0.011 0.000 0.714 22 K HN 0.373 nan 8.250 nan 0.000 0.440 23 R N 0.626 121.136 120.500 0.017 0.000 2.193 23 R HA -0.025 4.313 4.340 -0.003 0.000 0.229 23 R C 1.881 178.201 176.300 0.034 0.000 1.110 23 R CA 0.839 56.950 56.100 0.019 0.000 0.988 23 R CB -0.040 30.265 30.300 0.010 0.000 0.871 23 R HN 0.170 nan 8.270 nan 0.000 0.458 24 L N -2.325 118.925 121.223 0.046 0.000 2.590 24 L HA 0.317 4.655 4.340 -0.003 0.000 0.227 24 L C 1.112 178.095 176.870 0.188 0.000 1.099 24 L CA 0.408 55.293 54.840 0.076 0.000 0.872 24 L CB 0.539 42.611 42.059 0.020 0.000 1.088 24 L HN 0.433 nan 8.230 nan 0.000 0.479 25 G N 0.781 109.679 108.800 0.164 0.000 2.176 25 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.232 25 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.232 25 G C 0.321 175.393 174.900 0.287 0.000 0.986 25 G CA -0.442 44.788 45.100 0.217 0.000 0.643 25 G HN 0.197 nan 8.290 nan 0.000 0.522 26 I N 1.953 122.626 120.570 0.173 0.000 2.587 26 I HA 0.133 4.301 4.170 -0.003 0.000 0.284 26 I C 0.599 176.755 176.117 0.065 0.000 1.134 26 I CA -0.179 61.165 61.300 0.074 0.000 1.410 26 I CB 0.544 38.510 38.000 -0.058 0.000 1.392 26 I HN -0.098 nan 8.210 nan 0.000 0.545 27 K N 5.211 125.656 120.400 0.074 0.000 2.401 27 K HA 0.161 4.479 4.320 -0.003 0.000 0.278 27 K C 0.273 176.890 176.600 0.027 0.000 1.018 27 K CA -0.108 56.206 56.287 0.046 0.000 0.981 27 K CB 0.650 33.178 32.500 0.047 0.000 0.933 27 K HN 0.714 nan 8.250 nan 0.000 0.477 28 T N -1.724 112.842 114.554 0.020 0.000 2.902 28 T HA 0.539 4.887 4.350 -0.003 0.000 0.283 28 T C -0.085 174.623 174.700 0.014 0.000 1.009 28 T CA -0.884 61.226 62.100 0.017 0.000 1.051 28 T CB 1.299 70.179 68.868 0.021 0.000 0.999 28 T HN 0.101 nan 8.240 nan 0.000 0.474 29 V N 2.008 121.931 119.914 0.014 0.000 2.409 29 V HA 0.675 4.794 4.120 -0.003 0.000 0.290 29 V C 0.219 176.330 176.094 0.028 0.000 1.017 29 V CA -1.056 61.249 62.300 0.009 0.000 0.841 29 V CB 1.114 32.932 31.823 -0.009 0.000 1.003 29 V HN 1.274 nan 8.190 nan 0.000 0.426 30 A N 5.353 128.192 122.820 0.031 0.000 2.269 30 A HA 0.726 5.044 4.320 -0.003 0.000 0.302 30 A C -0.123 177.512 177.584 0.085 0.000 1.266 30 A CA -0.457 51.622 52.037 0.070 0.000 0.894 30 A CB 0.703 19.644 19.000 -0.098 0.000 1.147 30 A HN 1.153 nan 8.150 nan 0.000 0.537 31 V N 2.355 122.321 119.914 0.087 0.000 2.407 31 V HA 0.744 4.862 4.120 -0.003 0.000 0.278 31 V C -0.262 175.879 176.094 0.079 0.000 1.037 31 V CA -0.401 61.900 62.300 0.001 0.000 0.900 31 V CB 0.063 31.862 31.823 -0.040 0.000 0.983 31 V HN 1.094 nan 8.190 nan 0.000 0.459 32 H N 1.847 120.895 119.070 -0.038 0.000 2.949 32 H HA 0.880 5.434 4.556 -0.004 0.000 0.356 32 H C -0.211 175.000 175.328 -0.195 0.000 1.212 32 H CA -0.234 55.793 56.048 -0.036 0.000 1.136 32 H CB 1.503 31.265 29.762 -0.000 0.000 1.869 32 H HN 0.837 nan 8.280 nan 0.000 0.556 33 S N -0.029 115.626 115.700 -0.074 0.000 2.690 33 S HA 0.280 4.748 4.470 -0.003 0.000 0.291 33 S C 0.365 175.044 174.600 0.133 0.000 1.138 33 S CA -0.254 57.864 58.200 -0.137 0.000 1.013 33 S CB 1.354 64.402 63.200 -0.253 0.000 1.053 33 S HN 0.682 nan 8.310 nan 0.000 0.539 34 S N 0.753 116.475 115.700 0.037 0.000 2.537 34 S HA 0.044 4.512 4.470 -0.003 0.000 0.240 34 S C 1.619 176.262 174.600 0.072 0.000 0.981 34 S CA 0.681 58.923 58.200 0.069 0.000 0.948 34 S CB -0.593 62.608 63.200 0.002 0.000 0.759 34 S HN 0.909 nan 8.310 nan 0.000 0.531 35 A N 1.017 123.890 122.820 0.089 0.000 2.115 35 A HA 0.148 4.466 4.320 -0.003 0.000 0.211 35 A C 1.150 178.870 177.584 0.227 0.000 1.169 35 A CA 0.301 52.428 52.037 0.151 0.000 0.787 35 A CB 0.138 19.221 19.000 0.139 0.000 0.858 35 A HN 0.226 nan 8.150 nan 0.000 0.474 36 D N -0.483 120.059 120.400 0.238 0.000 2.427 36 D HA 0.075 4.713 4.640 -0.003 0.000 0.224 36 D C 1.571 177.910 176.300 0.065 0.000 1.157 36 D CA -0.094 54.036 54.000 0.217 0.000 0.828 36 D CB -0.036 40.920 40.800 0.260 0.000 0.974 36 D HN 0.472 nan 8.370 nan 0.000 0.498 37 R N 0.757 121.263 120.500 0.009 0.000 2.133 37 R HA -0.157 4.181 4.340 -0.003 0.000 0.247 37 R C 0.118 176.354 176.300 -0.106 0.000 1.151 37 R CA 1.369 57.378 56.100 -0.152 0.000 0.971 37 R CB 0.215 30.491 30.300 -0.039 0.000 0.866 37 R HN -0.051 nan 8.270 nan 0.000 0.447 38 D N 0.286 120.719 120.400 0.054 0.000 2.424 38 D HA 0.118 4.756 4.640 -0.003 0.000 0.220 38 D C -0.202 176.288 176.300 0.317 0.000 1.150 38 D CA -0.104 53.996 54.000 0.166 0.000 0.831 38 D CB 0.204 41.137 40.800 0.221 0.000 0.981 38 D HN 0.200 nan 8.370 nan 0.000 0.500 39 L N 1.155 122.514 121.223 0.225 0.000 2.499 39 L HA -0.053 4.285 4.340 -0.003 0.000 0.273 39 L C 1.879 178.835 176.870 0.143 0.000 1.195 39 L CA -0.187 54.808 54.840 0.258 0.000 0.882 39 L CB 0.816 42.995 42.059 0.200 0.000 1.133 39 L HN -0.226 nan 8.230 nan 0.000 0.483 40 K N 2.788 123.304 120.400 0.194 0.000 2.032 40 K HA -0.281 4.037 4.320 -0.003 0.000 0.218 40 K C 2.176 178.782 176.600 0.010 0.000 1.054 40 K CA 2.353 58.662 56.287 0.037 0.000 0.941 40 K CB -0.305 32.226 32.500 0.052 0.000 0.720 40 K HN 0.788 nan 8.250 nan 0.000 0.449 41 H N -0.544 118.505 119.070 -0.035 0.000 2.421 41 H HA -0.051 4.503 4.556 -0.003 0.000 0.298 41 H C 1.871 177.174 175.328 -0.042 0.000 1.087 41 H CA 1.663 57.682 56.048 -0.049 0.000 1.330 41 H CB -0.677 29.045 29.762 -0.066 0.000 1.388 41 H HN 0.070 nan 8.280 nan 0.000 0.526 42 V N 1.801 121.253 119.914 -0.770 0.000 2.343 42 V HA -0.220 3.898 4.120 -0.003 0.000 0.247 42 V C 2.911 178.843 176.094 -0.270 0.000 1.051 42 V CA 1.656 63.616 62.300 -0.567 0.000 1.036 42 V CB -0.492 31.052 31.823 -0.466 0.000 0.654 42 V HN 0.316 nan 8.190 nan 0.000 0.451 43 L N -0.965 120.148 121.223 -0.184 0.000 2.610 43 L HA 0.047 4.385 4.340 -0.003 0.000 0.232 43 L C 1.847 178.655 176.870 -0.104 0.000 1.149 43 L CA 0.619 55.383 54.840 -0.126 0.000 0.872 43 L CB -0.254 41.737 42.059 -0.113 0.000 0.992 43 L HN 0.308 nan 8.230 nan 0.000 0.447 44 L N -0.648 120.514 121.223 -0.101 0.000 2.556 44 L HA 0.284 4.622 4.340 -0.003 0.000 0.226 44 L C 1.479 178.319 176.870 -0.050 0.000 1.089 44 L CA -0.310 54.493 54.840 -0.061 0.000 0.864 44 L CB 0.084 42.123 42.059 -0.033 0.000 1.067 44 L HN 0.140 nan 8.230 nan 0.000 0.477 45 A N -0.082 122.693 122.820 -0.075 0.000 2.386 45 A HA 0.017 4.335 4.320 -0.003 0.000 0.246 45 A C 0.721 178.287 177.584 -0.031 0.000 1.089 45 A CA -0.068 51.940 52.037 -0.048 0.000 0.790 45 A CB 0.182 19.138 19.000 -0.073 0.000 1.042 45 A HN 0.207 nan 8.150 nan 0.000 0.497 46 D N 0.035 120.427 120.400 -0.013 0.000 2.162 46 D HA 0.007 4.645 4.640 -0.003 0.000 0.203 46 D C 0.097 176.393 176.300 -0.005 0.000 0.967 46 D CA 1.250 55.246 54.000 -0.006 0.000 0.840 46 D CB 0.363 41.166 40.800 0.005 0.000 0.972 46 D HN 0.716 nan 8.370 nan 0.000 0.482 47 E N -0.374 119.823 120.200 -0.005 0.000 2.367 47 E HA 0.356 4.704 4.350 -0.003 0.000 0.273 47 E C -0.658 175.945 176.600 0.004 0.000 0.903 47 E CA -0.593 55.807 56.400 -0.000 0.000 0.764 47 E CB 2.501 32.203 29.700 0.003 0.000 1.252 47 E HN -0.054 nan 8.360 nan 0.000 0.446 48 T N -2.053 112.515 114.554 0.023 0.000 2.916 48 T HA 0.772 5.120 4.350 -0.003 0.000 0.292 48 T C -0.832 173.902 174.700 0.057 0.000 1.064 48 T CA -0.749 61.399 62.100 0.080 0.000 1.011 48 T CB 1.343 70.281 68.868 0.117 0.000 1.152 48 T HN 0.169 nan 8.240 nan 0.000 0.510 49 V N 0.754 120.666 119.914 -0.004 0.000 2.655 49 V HA 0.362 4.480 4.120 -0.003 0.000 0.301 49 V C 0.032 175.793 176.094 -0.554 0.000 1.082 49 V CA -1.168 61.031 62.300 -0.168 0.000 0.899 49 V CB 1.569 33.313 31.823 -0.132 0.000 1.014 49 V HN 1.255 nan 8.190 nan 0.000 0.429 50 C N 6.737 125.735 119.300 -0.504 0.000 3.057 50 C HA 0.297 4.755 4.460 -0.003 0.000 0.563 50 C C 2.132 176.880 174.990 -0.403 0.000 1.129 50 C CA -0.136 58.478 59.018 -0.673 0.000 1.284 50 C CB -2.330 25.284 27.740 -0.210 0.000 1.532 50 C HN 0.851 nan 8.230 nan 0.000 0.631 51 I N 1.269 121.590 120.570 -0.415 0.000 2.399 51 I HA 0.176 4.344 4.170 -0.003 0.000 0.254 51 I C 1.069 177.045 176.117 -0.235 0.000 1.146 51 I CA 1.521 62.655 61.300 -0.277 0.000 1.412 51 I CB -0.390 37.452 38.000 -0.263 0.000 1.076 51 I HN 0.547 nan 8.210 nan 0.000 0.432 52 G N 0.254 108.898 108.800 -0.260 0.000 2.451 52 G HA2 0.435 4.393 3.960 -0.003 0.000 0.292 52 G HA3 0.435 4.393 3.960 -0.003 0.000 0.292 52 G C -3.216 171.568 174.900 -0.193 0.000 1.427 52 G CA -0.819 44.159 45.100 -0.203 0.000 0.792 52 G HN -0.089 nan 8.290 nan 0.000 0.498 53 P HA 0.291 nan 4.420 nan 0.000 0.271 53 P C 1.296 178.470 177.300 -0.209 0.000 1.244 53 P CA 0.688 63.695 63.100 -0.155 0.000 0.793 53 P CB 0.909 32.532 31.700 -0.128 0.000 0.984 54 A N 2.079 124.722 122.820 -0.295 0.000 1.906 54 A HA -0.163 4.155 4.320 -0.003 0.000 0.222 54 A C -1.043 176.284 177.584 -0.428 0.000 1.282 54 A CA 1.768 53.480 52.037 -0.542 0.000 0.675 54 A CB -2.862 15.342 19.000 -1.327 0.000 0.838 54 A HN 0.559 nan 8.150 nan 0.000 0.469 55 P HA 0.109 nan 4.420 nan 0.000 0.265 55 P C 0.732 178.050 177.300 0.029 0.000 1.222 55 P CA 0.796 63.830 63.100 -0.110 0.000 0.767 55 P CB 0.814 32.481 31.700 -0.056 0.000 0.801 56 S N 1.754 117.601 115.700 0.246 0.000 2.469 56 S HA -0.126 4.342 4.470 -0.003 0.000 0.238 56 S C 1.526 176.203 174.600 0.129 0.000 0.998 56 S CA 1.000 59.386 58.200 0.310 0.000 0.957 56 S CB -1.127 62.476 63.200 0.671 0.000 0.764 56 S HN 0.235 nan 8.310 nan 0.000 0.514 57 V N 1.259 121.239 119.914 0.110 0.000 2.626 57 V HA -0.027 4.092 4.120 -0.003 0.000 0.252 57 V C 2.531 178.625 176.094 0.000 0.000 1.067 57 V CA 1.862 64.202 62.300 0.065 0.000 1.081 57 V CB -0.725 31.137 31.823 0.065 0.000 0.686 57 V HN 0.487 nan 8.190 nan 0.000 0.468 58 K N -0.161 120.218 120.400 -0.035 0.000 2.356 58 K HA 0.004 4.322 4.320 -0.003 0.000 0.195 58 K C 1.923 178.444 176.600 -0.130 0.000 1.037 58 K CA 0.952 57.196 56.287 -0.072 0.000 1.014 58 K CB 0.278 32.733 32.500 -0.075 0.000 0.815 58 K HN 0.666 nan 8.250 nan 0.000 0.507 59 S N -0.983 114.604 115.700 -0.189 0.000 3.226 59 S HA 0.028 4.496 4.470 -0.003 0.000 0.195 59 S C 1.473 175.844 174.600 -0.382 0.000 0.793 59 S CA -0.326 57.667 58.200 -0.346 0.000 0.816 59 S CB -0.683 62.198 63.200 -0.533 0.000 0.847 59 S HN 0.101 nan 8.310 nan 0.000 0.630 60 Y N 2.244 122.371 120.300 -0.289 0.000 2.569 60 Y HA 0.284 4.832 4.550 -0.003 0.000 0.293 60 Y C 1.557 177.233 175.900 -0.373 0.000 1.144 60 Y CA 0.282 58.068 58.100 -0.523 0.000 1.321 60 Y CB -0.667 37.091 38.460 -1.171 0.000 0.982 60 Y HN 0.204 nan 8.280 nan 0.000 0.558 61 L N -0.365 120.808 121.223 -0.084 0.000 2.769 61 L HA 0.160 4.498 4.340 -0.003 0.000 0.240 61 L C 0.665 177.489 176.870 -0.077 0.000 1.163 61 L CA -0.047 54.768 54.840 -0.042 0.000 0.962 61 L CB 0.043 42.139 42.059 0.062 0.000 1.258 61 L HN 0.003 nan 8.230 nan 0.000 0.513 62 N N 1.395 120.029 118.700 -0.110 0.000 3.083 62 N HA 0.202 4.940 4.740 -0.003 0.000 0.260 62 N C 1.161 176.638 175.510 -0.055 0.000 1.163 62 N CA 0.006 53.008 53.050 -0.080 0.000 1.060 62 N CB 0.476 38.901 38.487 -0.104 0.000 1.345 62 N HN 0.235 nan 8.380 nan 0.000 0.515 63 I N 2.701 123.263 120.570 -0.014 0.000 2.091 63 I HA -0.281 3.888 4.170 -0.003 0.000 0.240 63 I C -0.504 175.686 176.117 0.122 0.000 1.046 63 I CA 1.447 62.811 61.300 0.107 0.000 1.306 63 I CB -1.152 36.959 38.000 0.184 0.000 1.018 63 I HN 0.389 nan 8.210 nan 0.000 0.404 64 P HA -0.240 nan 4.420 nan 0.000 0.214 64 P C 1.489 178.804 177.300 0.025 0.000 1.163 64 P CA 2.441 65.570 63.100 0.049 0.000 0.889 64 P CB -0.144 31.571 31.700 0.024 0.000 0.790 65 A N -0.183 122.630 122.820 -0.012 0.000 1.917 65 A HA -0.210 4.108 4.320 -0.003 0.000 0.219 65 A C 2.418 179.977 177.584 -0.042 0.000 1.182 65 A CA 1.965 53.975 52.037 -0.046 0.000 0.633 65 A CB -1.692 17.253 19.000 -0.092 0.000 0.819 65 A HN 0.146 nan 8.150 nan 0.000 0.448 66 I N -0.404 120.157 120.570 -0.015 0.000 2.113 66 I HA -0.263 3.905 4.170 -0.003 0.000 0.238 66 I C 2.349 178.463 176.117 -0.004 0.000 1.070 66 I CA 1.572 62.878 61.300 0.010 0.000 1.332 66 I CB -0.358 37.699 38.000 0.095 0.000 1.044 66 I HN 0.299 nan 8.210 nan 0.000 0.402 67 I N 0.645 121.248 120.570 0.055 0.000 2.264 67 I HA -0.318 3.850 4.170 -0.003 0.000 0.248 67 I C 2.730 178.842 176.117 -0.008 0.000 1.111 67 I CA 1.792 63.094 61.300 0.004 0.000 1.382 67 I CB -0.497 37.579 38.000 0.127 0.000 1.060 67 I HN 0.374 nan 8.210 nan 0.000 0.418 68 S N 1.444 117.155 115.700 0.020 0.000 2.355 68 S HA -0.146 4.323 4.470 -0.003 0.000 0.222 68 S C 2.315 176.903 174.600 -0.019 0.000 1.031 68 S CA 0.823 59.037 58.200 0.024 0.000 0.993 68 S CB -0.740 62.468 63.200 0.013 0.000 0.859 68 S HN 0.415 nan 8.310 nan 0.000 0.453 69 A N 2.219 125.005 122.820 -0.058 0.000 1.948 69 A HA 0.102 4.420 4.320 -0.003 0.000 0.220 69 A C 2.484 179.999 177.584 -0.116 0.000 1.177 69 A CA 2.068 54.058 52.037 -0.079 0.000 0.636 69 A CB -1.425 17.522 19.000 -0.089 0.000 0.815 69 A HN 0.886 nan 8.150 nan 0.000 0.449 70 A N -0.704 121.973 122.820 -0.238 0.000 1.897 70 A HA -0.078 4.240 4.320 -0.003 0.000 0.215 70 A C 1.901 179.407 177.584 -0.129 0.000 1.181 70 A CA 1.453 53.218 52.037 -0.454 0.000 0.620 70 A CB -0.452 17.765 19.000 -1.304 0.000 0.821 70 A HN 0.606 nan 8.150 nan 0.000 0.443 71 E N -0.175 120.079 120.200 0.089 0.000 2.070 71 E HA -0.223 4.125 4.350 -0.003 0.000 0.197 71 E C 1.942 178.633 176.600 0.152 0.000 1.004 71 E CA 1.784 58.366 56.400 0.302 0.000 0.805 71 E CB -0.374 29.458 29.700 0.220 0.000 0.744 71 E HN 0.879 nan 8.360 nan 0.000 0.451 72 I N -1.123 119.488 120.570 0.069 0.000 2.617 72 I HA -0.074 4.095 4.170 -0.003 0.000 0.256 72 I C 2.184 178.323 176.117 0.037 0.000 1.167 72 I CA 1.397 62.723 61.300 0.043 0.000 1.469 72 I CB -0.222 37.789 38.000 0.017 0.000 1.098 72 I HN -0.039 nan 8.210 nan 0.000 0.436 73 T N -1.740 112.832 114.554 0.029 0.000 3.088 73 T HA 0.279 4.627 4.350 -0.003 0.000 0.259 73 T C 1.657 176.388 174.700 0.051 0.000 1.122 73 T CA 0.348 62.463 62.100 0.025 0.000 1.095 73 T CB -0.430 68.439 68.868 0.000 0.000 0.930 73 T HN 0.734 nan 8.240 nan 0.000 0.508 74 G N 1.733 110.588 108.800 0.092 0.000 2.305 74 G HA2 -0.042 3.916 3.960 -0.003 0.000 0.287 74 G HA3 -0.042 3.916 3.960 -0.003 0.000 0.287 74 G C 0.313 175.295 174.900 0.138 0.000 1.036 74 G CA 0.034 45.210 45.100 0.128 0.000 0.887 74 G HN 1.140 nan 8.290 nan 0.000 0.505 75 A N -1.141 121.754 122.820 0.125 0.000 2.366 75 A HA 0.711 5.029 4.320 -0.003 0.000 0.250 75 A C 1.691 179.420 177.584 0.242 0.000 1.099 75 A CA 0.787 52.883 52.037 0.099 0.000 0.794 75 A CB 0.773 19.761 19.000 -0.022 0.000 1.056 75 A HN 1.646 nan 8.150 nan 0.000 0.499 76 V N -3.542 116.480 119.914 0.180 0.000 3.604 76 V HA 0.650 4.768 4.120 -0.003 0.000 0.277 76 V C 0.483 176.713 176.094 0.226 0.000 1.399 76 V CA 0.815 63.252 62.300 0.229 0.000 1.034 76 V CB -0.924 30.964 31.823 0.109 0.000 0.824 76 V HN 1.792 nan 8.190 nan 0.000 0.439 77 A N 0.019 122.914 122.820 0.124 0.000 2.610 77 A HA 0.877 5.195 4.320 -0.003 0.000 0.291 77 A C -1.466 176.111 177.584 -0.012 0.000 1.086 77 A CA -0.594 51.480 52.037 0.060 0.000 0.677 77 A CB 1.671 20.674 19.000 0.005 0.000 1.278 77 A HN 0.294 nan 8.150 nan 0.000 0.414 78 I N 1.742 122.292 120.570 -0.034 0.000 2.500 78 I HA 0.268 4.436 4.170 -0.003 0.000 0.286 78 I C -0.998 175.072 176.117 -0.078 0.000 1.063 78 I CA -0.451 60.832 61.300 -0.028 0.000 1.062 78 I CB 1.869 39.877 38.000 0.013 0.000 1.223 78 I HN 0.735 nan 8.210 nan 0.000 0.435 79 H N 8.655 127.659 119.070 -0.110 0.000 2.562 79 H HA 0.341 4.895 4.556 -0.004 0.000 0.314 79 H C -2.026 173.242 175.328 -0.100 0.000 1.079 79 H CA -2.003 53.949 56.048 -0.160 0.000 1.349 79 H CB 2.086 31.760 29.762 -0.145 0.000 1.432 79 H HN 0.310 nan 8.280 nan 0.000 0.479 80 P HA 0.102 nan 4.420 nan 0.000 0.261 80 P C 0.937 178.331 177.300 0.156 0.000 1.268 80 P CA 0.722 63.932 63.100 0.184 0.000 0.833 80 P CB 0.681 32.502 31.700 0.203 0.000 1.231 81 G N 1.411 110.386 108.800 0.292 0.000 2.660 81 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.338 81 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.338 81 G C -0.228 174.712 174.900 0.066 0.000 1.336 81 G CA 1.086 46.186 45.100 0.001 0.000 0.990 81 G HN 0.473 nan 8.290 nan 0.000 0.537 82 Y N -1.299 119.004 120.300 0.005 0.000 2.650 82 Y HA 0.676 5.224 4.550 -0.004 0.000 0.331 82 Y C 0.974 176.842 175.900 -0.054 0.000 1.082 82 Y CA -0.551 57.542 58.100 -0.012 0.000 1.171 82 Y CB 0.747 39.184 38.460 -0.038 0.000 1.326 82 Y HN 2.467 nan 8.280 nan 0.000 0.513 83 G N 0.934 109.905 108.800 0.285 0.000 2.601 83 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.252 83 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.252 83 G C 0.191 175.064 174.900 -0.045 0.000 1.294 83 G CA 0.348 45.428 45.100 -0.035 0.000 0.912 83 G HN 1.244 nan 8.290 nan 0.000 0.574 84 F N -0.945 119.025 119.950 0.032 0.000 3.503 84 F HA -0.331 4.193 4.527 -0.004 0.000 0.297 84 F C 2.368 178.162 175.800 -0.011 0.000 1.488 84 F CA 2.460 60.456 58.000 -0.006 0.000 1.499 84 F CB -1.159 37.807 39.000 -0.058 0.000 0.663 84 F HN 0.424 nan 8.300 nan 0.000 0.577 85 L N 0.572 121.890 121.223 0.159 0.000 2.645 85 L HA 0.119 4.457 4.340 -0.003 0.000 0.234 85 L C 1.859 178.874 176.870 0.242 0.000 1.165 85 L CA 0.540 55.390 54.840 0.017 0.000 0.944 85 L CB -0.758 40.986 42.059 -0.524 0.000 1.149 85 L HN 0.515 nan 8.230 nan 0.000 0.446 86 S N -0.285 115.572 115.700 0.263 0.000 2.423 86 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 86 S C 1.191 175.996 174.600 0.343 0.000 1.014 86 S CA 0.791 59.199 58.200 0.347 0.000 0.965 86 S CB -0.142 63.197 63.200 0.231 0.000 0.785 86 S HN 0.586 nan 8.310 nan 0.000 0.495 87 E N 1.413 121.747 120.200 0.223 0.000 2.736 87 E HA 0.270 4.618 4.350 -0.003 0.000 0.208 87 E C -0.616 176.061 176.600 0.128 0.000 0.996 87 E CA -0.319 56.182 56.400 0.168 0.000 1.104 87 E CB 0.241 30.010 29.700 0.115 0.000 1.111 87 E HN 0.334 nan 8.360 nan 0.000 0.455 88 N N 1.214 120.010 118.700 0.159 0.000 2.500 88 N HA 0.148 4.886 4.740 -0.003 0.000 0.236 88 N C 0.656 176.217 175.510 0.086 0.000 1.022 88 N CA 0.026 53.151 53.050 0.125 0.000 0.935 88 N CB 1.232 39.803 38.487 0.140 0.000 1.147 88 N HN 0.159 nan 8.380 nan 0.000 0.512 89 A N 4.777 127.613 122.820 0.026 0.000 1.883 89 A HA -0.216 4.102 4.320 -0.003 0.000 0.217 89 A C 1.848 179.393 177.584 -0.065 0.000 1.186 89 A CA 1.265 53.274 52.037 -0.046 0.000 0.624 89 A CB -0.441 18.543 19.000 -0.026 0.000 0.822 89 A HN 0.815 nan 8.150 nan 0.000 0.444 90 N N -1.010 117.690 118.700 -0.000 0.000 2.132 90 N HA -0.224 4.514 4.740 -0.003 0.000 0.191 90 N C 1.606 177.130 175.510 0.023 0.000 1.015 90 N CA 1.926 54.983 53.050 0.011 0.000 0.864 90 N CB -0.570 37.944 38.487 0.044 0.000 1.006 90 N HN 0.677 nan 8.380 nan 0.000 0.430 91 F N 1.663 121.551 119.950 -0.103 0.000 2.128 91 F HA -0.015 4.510 4.527 -0.003 0.000 0.295 91 F C 2.452 178.100 175.800 -0.254 0.000 1.100 91 F CA 1.168 59.107 58.000 -0.103 0.000 1.260 91 F CB -0.124 38.860 39.000 -0.026 0.000 1.009 91 F HN -0.004 nan 8.300 nan 0.000 0.476 92 A N -0.113 122.315 122.820 -0.654 0.000 1.940 92 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 92 A C 2.126 179.297 177.584 -0.688 0.000 1.176 92 A CA 2.013 53.251 52.037 -1.332 0.000 0.631 92 A CB -0.928 17.193 19.000 -1.465 0.000 0.814 92 A HN 0.604 nan 8.150 nan 0.000 0.446 93 E N -0.748 119.219 120.200 -0.388 0.000 2.046 93 E HA -0.199 4.149 4.350 -0.003 0.000 0.190 93 E C 2.220 178.717 176.600 -0.170 0.000 0.982 93 E CA 1.150 57.418 56.400 -0.221 0.000 0.800 93 E CB -0.091 29.529 29.700 -0.134 0.000 0.756 93 E HN 0.729 nan 8.360 nan 0.000 0.449 94 Q N -0.239 119.471 119.800 -0.150 0.000 2.170 94 Q HA -0.121 4.218 4.340 -0.003 0.000 0.203 94 Q C 2.145 178.093 176.000 -0.085 0.000 0.976 94 Q CA 1.149 56.904 55.803 -0.080 0.000 0.858 94 Q CB 0.180 28.913 28.738 -0.008 0.000 0.907 94 Q HN 0.160 nan 8.270 nan 0.000 0.433 95 V N 1.047 120.833 119.914 -0.212 0.000 2.295 95 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 95 V C 1.860 177.958 176.094 0.006 0.000 1.049 95 V CA 2.069 64.301 62.300 -0.113 0.000 1.024 95 V CB -0.369 31.266 31.823 -0.312 0.000 0.648 95 V HN 0.397 nan 8.190 nan 0.000 0.447 96 E N -0.378 119.778 120.200 -0.074 0.000 2.072 96 E HA -0.185 4.163 4.350 -0.003 0.000 0.190 96 E C 2.410 178.972 176.600 -0.064 0.000 0.982 96 E CA 0.752 57.123 56.400 -0.049 0.000 0.803 96 E CB -0.206 29.455 29.700 -0.066 0.000 0.755 96 E HN 0.409 nan 8.360 nan 0.000 0.453 97 R N 0.801 121.260 120.500 -0.068 0.000 2.113 97 R HA -0.125 4.213 4.340 -0.003 0.000 0.244 97 R C 1.941 178.203 176.300 -0.062 0.000 1.142 97 R CA 1.540 57.605 56.100 -0.059 0.000 0.953 97 R CB -0.124 30.147 30.300 -0.049 0.000 0.860 97 R HN -0.024 nan 8.270 nan 0.000 0.438 98 S N -0.891 114.785 115.700 -0.040 0.000 2.660 98 S HA 0.103 4.571 4.470 -0.003 0.000 0.223 98 S C 0.677 175.118 174.600 -0.264 0.000 0.963 98 S CA 0.687 58.854 58.200 -0.054 0.000 0.932 98 S CB 0.611 63.877 63.200 0.110 0.000 0.775 98 S HN 0.722 nan 8.310 nan 0.000 0.531 99 G N 0.943 109.598 108.800 -0.241 0.000 2.160 99 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.244 99 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.244 99 G C -0.186 174.395 174.900 -0.530 0.000 1.022 99 G CA -0.215 44.674 45.100 -0.352 0.000 0.741 99 G HN 0.408 nan 8.290 nan 0.000 0.508 100 F N -0.254 119.675 119.950 -0.034 0.000 2.492 100 F HA 0.679 5.203 4.527 -0.004 0.000 0.327 100 F C 1.027 176.813 175.800 -0.022 0.000 1.079 100 F CA -1.546 56.439 58.000 -0.026 0.000 0.967 100 F CB 1.131 40.117 39.000 -0.024 0.000 1.169 100 F HN -0.014 nan 8.300 nan 0.000 0.472 101 I N 2.512 123.193 120.570 0.185 0.000 2.519 101 I HA 0.096 4.264 4.170 -0.003 0.000 0.287 101 I C -0.641 175.545 176.117 0.116 0.000 1.047 101 I CA -0.309 61.050 61.300 0.099 0.000 1.381 101 I CB 0.771 38.795 38.000 0.039 0.000 1.417 101 I HN 0.449 nan 8.210 nan 0.000 0.540 102 F N 6.925 126.830 119.950 -0.076 0.000 2.361 102 F HA 0.454 4.979 4.527 -0.003 0.000 0.364 102 F C 0.004 175.725 175.800 -0.133 0.000 1.120 102 F CA -0.748 57.181 58.000 -0.119 0.000 1.102 102 F CB 0.683 39.591 39.000 -0.154 0.000 1.183 102 F HN 0.240 nan 8.300 nan 0.000 0.476 103 I N 6.732 126.933 120.570 -0.616 0.000 2.460 103 I HA 0.402 4.570 4.170 -0.003 0.000 0.297 103 I C 0.602 176.216 176.117 -0.838 0.000 1.139 103 I CA 0.903 61.824 61.300 -0.632 0.000 1.340 103 I CB -0.687 36.906 38.000 -0.678 0.000 1.444 103 I HN 0.771 nan 8.210 nan 0.000 0.557 104 G N 6.545 115.057 108.800 -0.479 0.000 2.356 104 G HA2 0.148 4.106 3.960 -0.003 0.000 0.300 104 G HA3 0.148 4.106 3.960 -0.003 0.000 0.300 104 G C -3.246 171.639 174.900 -0.024 0.000 1.331 104 G CA -1.079 43.852 45.100 -0.282 0.000 0.905 104 G HN 0.183 nan 8.290 nan 0.000 0.587 105 P HA 0.115 nan 4.420 nan 0.000 0.269 105 P C -0.221 177.119 177.300 0.066 0.000 1.211 105 P CA 0.057 63.104 63.100 -0.089 0.000 0.781 105 P CB 0.524 32.242 31.700 0.031 0.000 0.877 106 K N 0.978 121.373 120.400 -0.009 0.000 2.380 106 K HA 0.114 4.432 4.320 -0.003 0.000 0.267 106 K C 1.593 178.175 176.600 -0.030 0.000 0.990 106 K CA 0.219 56.497 56.287 -0.015 0.000 0.946 106 K CB 0.240 32.729 32.500 -0.019 0.000 0.937 106 K HN 0.455 nan 8.250 nan 0.000 0.491 107 A N 3.571 126.338 122.820 -0.089 0.000 1.933 107 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 107 A C 1.774 179.336 177.584 -0.037 0.000 1.175 107 A CA 1.844 53.821 52.037 -0.100 0.000 0.628 107 A CB -0.378 18.539 19.000 -0.138 0.000 0.814 107 A HN 0.854 nan 8.150 nan 0.000 0.444 108 E N -0.435 119.751 120.200 -0.022 0.000 2.097 108 E HA -0.165 4.183 4.350 -0.003 0.000 0.196 108 E C 1.770 178.384 176.600 0.023 0.000 1.000 108 E CA 1.849 58.249 56.400 -0.001 0.000 0.804 108 E CB -0.468 29.232 29.700 0.000 0.000 0.740 108 E HN 0.630 nan 8.360 nan 0.000 0.454 109 T N 0.381 114.962 114.554 0.045 0.000 3.067 109 T HA 0.120 4.468 4.350 -0.003 0.000 0.257 109 T C 1.828 176.590 174.700 0.104 0.000 1.105 109 T CA 0.323 62.480 62.100 0.094 0.000 1.104 109 T CB 0.059 69.022 68.868 0.158 0.000 0.925 109 T HN 0.097 nan 8.240 nan 0.000 0.498 110 I N 0.709 121.322 120.570 0.073 0.000 2.406 110 I HA -0.030 4.138 4.170 -0.003 0.000 0.249 110 I C 2.778 178.925 176.117 0.049 0.000 1.122 110 I CA 0.845 62.189 61.300 0.073 0.000 1.431 110 I CB -0.172 37.858 38.000 0.049 0.000 1.087 110 I HN 0.108 nan 8.210 nan 0.000 0.424 111 R N 0.409 120.927 120.500 0.030 0.000 2.057 111 R HA -0.119 4.220 4.340 -0.003 0.000 0.229 111 R C 2.313 178.629 176.300 0.026 0.000 1.136 111 R CA 1.050 57.163 56.100 0.022 0.000 0.952 111 R CB -0.701 29.605 30.300 0.010 0.000 0.848 111 R HN 0.180 nan 8.270 nan 0.000 0.430 112 L N 0.906 122.146 121.223 0.028 0.000 1.997 112 L HA -0.218 4.120 4.340 -0.003 0.000 0.216 112 L C 2.144 179.031 176.870 0.028 0.000 1.074 112 L CA 1.880 56.735 54.840 0.025 0.000 0.763 112 L CB -0.232 41.845 42.059 0.029 0.000 0.890 112 L HN 0.153 nan 8.230 nan 0.000 0.434 113 M N -1.112 118.510 119.600 0.037 0.000 2.558 113 M HA 0.104 4.582 4.480 -0.003 0.000 0.255 113 M C 2.006 178.333 176.300 0.044 0.000 1.113 113 M CA 0.977 56.300 55.300 0.038 0.000 1.097 113 M CB -1.688 30.921 32.600 0.015 0.000 1.426 113 M HN 0.384 nan 8.290 nan 0.000 0.488 114 G N -0.192 108.631 108.800 0.038 0.000 2.712 114 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.212 114 G HA3 -0.076 3.882 3.960 -0.003 0.000 0.212 114 G C 0.006 174.922 174.900 0.027 0.000 1.142 114 G CA 0.023 45.142 45.100 0.032 0.000 0.789 114 G HN 0.444 nan 8.290 nan 0.000 0.535 115 D N -0.651 119.766 120.400 0.029 0.000 2.256 115 D HA 0.236 4.874 4.640 -0.003 0.000 0.240 115 D C 1.258 177.581 176.300 0.038 0.000 1.062 115 D CA -0.667 53.347 54.000 0.023 0.000 0.832 115 D CB 1.325 42.134 40.800 0.014 0.000 1.135 115 D HN -0.065 nan 8.370 nan 0.000 0.484 116 K N 2.335 122.755 120.400 0.034 0.000 2.362 116 K HA -0.096 4.222 4.320 -0.003 0.000 0.202 116 K C 0.936 177.570 176.600 0.056 0.000 1.045 116 K CA 1.102 57.421 56.287 0.053 0.000 0.936 116 K CB 0.214 32.731 32.500 0.028 0.000 0.747 116 K HN 0.421 nan 8.250 nan 0.000 0.467 117 V N -1.193 118.738 119.914 0.028 0.000 2.788 117 V HA -0.066 4.053 4.120 -0.003 0.000 0.241 117 V C 1.881 177.982 176.094 0.011 0.000 1.083 117 V CA 1.038 63.346 62.300 0.012 0.000 1.103 117 V CB 0.399 32.215 31.823 -0.010 0.000 0.800 117 V HN 0.171 nan 8.190 nan 0.000 0.476 118 S N 1.765 117.471 115.700 0.010 0.000 2.353 118 S HA -0.201 4.267 4.470 -0.003 0.000 0.222 118 S C 2.293 176.892 174.600 -0.003 0.000 1.035 118 S CA 1.651 59.853 58.200 0.003 0.000 1.025 118 S CB -0.704 62.499 63.200 0.006 0.000 0.902 118 S HN 0.627 nan 8.310 nan 0.000 0.440 119 A N 2.508 125.336 122.820 0.013 0.000 1.859 119 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 119 A C 2.088 179.624 177.584 -0.079 0.000 1.198 119 A CA 1.672 53.703 52.037 -0.010 0.000 0.629 119 A CB -0.950 18.106 19.000 0.093 0.000 0.830 119 A HN 0.385 nan 8.150 nan 0.000 0.446 120 I N -0.009 120.567 120.570 0.009 0.000 2.145 120 I HA -0.341 3.827 4.170 -0.003 0.000 0.244 120 I C 2.965 179.055 176.117 -0.044 0.000 1.075 120 I CA 1.712 63.014 61.300 0.004 0.000 1.332 120 I CB -1.774 36.269 38.000 0.071 0.000 1.033 120 I HN 0.410 nan 8.210 nan 0.000 0.410 121 A N 0.850 123.654 122.820 -0.027 0.000 1.851 121 A HA -0.178 4.140 4.320 -0.003 0.000 0.216 121 A C 2.604 180.156 177.584 -0.052 0.000 1.195 121 A CA 2.627 54.647 52.037 -0.028 0.000 0.622 121 A CB -1.100 17.890 19.000 -0.017 0.000 0.831 121 A HN 0.441 nan 8.150 nan 0.000 0.444 122 A N -1.084 121.698 122.820 -0.064 0.000 1.883 122 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 122 A C 2.198 179.710 177.584 -0.119 0.000 1.186 122 A CA 2.297 54.289 52.037 -0.074 0.000 0.624 122 A CB -0.557 18.405 19.000 -0.063 0.000 0.822 122 A HN 0.446 nan 8.150 nan 0.000 0.444 123 M N -0.306 119.169 119.600 -0.207 0.000 2.080 123 M HA -0.163 4.315 4.480 -0.003 0.000 0.260 123 M C 1.973 178.176 176.300 -0.160 0.000 1.068 123 M CA 1.792 56.915 55.300 -0.294 0.000 1.109 123 M CB -1.279 30.930 32.600 -0.651 0.000 1.342 123 M HN 0.423 nan 8.290 nan 0.000 0.405 124 K N -0.113 120.228 120.400 -0.099 0.000 2.097 124 K HA -0.146 4.172 4.320 -0.003 0.000 0.206 124 K C 2.054 178.628 176.600 -0.044 0.000 1.049 124 K CA 1.006 57.267 56.287 -0.044 0.000 0.933 124 K CB -0.030 32.462 32.500 -0.013 0.000 0.717 124 K HN 0.290 nan 8.250 nan 0.000 0.442 125 K N 0.434 120.804 120.400 -0.050 0.000 2.002 125 K HA -0.116 4.202 4.320 -0.003 0.000 0.209 125 K C 2.125 178.697 176.600 -0.047 0.000 1.048 125 K CA 1.426 57.689 56.287 -0.039 0.000 0.930 125 K CB -0.390 32.089 32.500 -0.035 0.000 0.714 125 K HN 0.114 nan 8.250 nan 0.000 0.438 126 A N 0.678 123.458 122.820 -0.067 0.000 2.259 126 A HA 0.061 4.379 4.320 -0.003 0.000 0.212 126 A C 1.377 178.905 177.584 -0.094 0.000 1.178 126 A CA 1.312 53.301 52.037 -0.079 0.000 0.734 126 A CB -0.731 18.212 19.000 -0.097 0.000 0.774 126 A HN 0.524 nan 8.150 nan 0.000 0.481 127 G N -1.864 106.889 108.800 -0.077 0.000 2.160 127 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.244 127 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.244 127 G C 0.055 174.897 174.900 -0.097 0.000 1.022 127 G CA 0.139 45.197 45.100 -0.070 0.000 0.741 127 G HN 0.784 nan 8.290 nan 0.000 0.508 128 V N 2.960 122.813 119.914 -0.103 0.000 2.385 128 V HA 0.376 4.494 4.120 -0.003 0.000 0.269 128 V C -1.197 174.928 176.094 0.052 0.000 1.043 128 V CA -1.397 60.857 62.300 -0.076 0.000 0.906 128 V CB 1.369 33.115 31.823 -0.127 0.000 0.995 128 V HN 0.274 nan 8.190 nan 0.000 0.467 129 P HA 0.132 nan 4.420 nan 0.000 0.267 129 P C -0.381 177.084 177.300 0.274 0.000 1.209 129 P CA 0.095 63.287 63.100 0.153 0.000 0.763 129 P CB 0.586 32.364 31.700 0.130 0.000 0.816 130 C N 2.538 121.982 119.300 0.240 0.000 2.711 130 C HA 0.426 4.884 4.460 -0.003 0.000 0.410 130 C C 0.526 175.755 174.990 0.399 0.000 1.553 130 C CA -0.650 58.572 59.018 0.340 0.000 1.759 130 C CB 1.615 29.512 27.740 0.261 0.000 2.077 130 C HN 0.324 nan 8.230 nan 0.000 0.483 131 V N 3.157 123.302 119.914 0.385 0.000 2.470 131 V HA 0.190 4.308 4.120 -0.003 0.000 0.276 131 V C -2.029 174.214 176.094 0.248 0.000 1.040 131 V CA -0.504 62.005 62.300 0.348 0.000 1.008 131 V CB 0.202 32.153 31.823 0.214 0.000 0.990 131 V HN 0.737 nan 8.190 nan 0.000 0.477 132 P HA 0.407 nan 4.420 nan 0.000 0.271 132 P C 0.232 177.611 177.300 0.131 0.000 1.216 132 P CA 0.316 63.511 63.100 0.159 0.000 0.771 132 P CB 0.949 32.735 31.700 0.143 0.000 0.864 133 G N 0.138 109.010 108.800 0.120 0.000 3.021 133 G HA2 0.415 4.374 3.960 -0.003 0.000 0.290 133 G HA3 0.415 4.374 3.960 -0.003 0.000 0.290 133 G C 0.340 175.306 174.900 0.109 0.000 1.291 133 G CA -0.345 44.837 45.100 0.136 0.000 0.834 133 G HN 0.350 nan 8.290 nan 0.000 0.564 134 S N -1.060 114.724 115.700 0.140 0.000 2.535 134 S HA 0.177 4.645 4.470 -0.003 0.000 0.214 134 S C 0.074 174.723 174.600 0.081 0.000 0.980 134 S CA 0.879 59.142 58.200 0.106 0.000 0.907 134 S CB 0.140 63.418 63.200 0.129 0.000 0.790 134 S HN 0.531 nan 8.310 nan 0.000 0.510 135 D N 1.431 121.876 120.400 0.075 0.000 2.718 135 D HA 0.052 4.690 4.640 -0.003 0.000 0.242 135 D C 0.580 176.891 176.300 0.019 0.000 1.123 135 D CA 1.587 55.609 54.000 0.036 0.000 0.690 135 D CB -1.699 39.120 40.800 0.031 0.000 1.059 135 D HN 1.087 nan 8.370 nan 0.000 0.429 136 G N -1.140 107.663 108.800 0.004 0.000 2.663 136 G HA2 0.006 3.964 3.960 -0.003 0.000 0.686 136 G HA3 0.006 3.964 3.960 -0.003 0.000 0.686 136 G C -2.634 172.296 174.900 0.050 0.000 1.288 136 G CA -0.721 44.366 45.100 -0.022 0.000 0.836 136 G HN 0.164 nan 8.290 nan 0.000 0.584 137 P HA 0.084 nan 4.420 nan 0.000 0.264 137 P C 0.714 178.065 177.300 0.085 0.000 1.156 137 P CA 0.292 63.446 63.100 0.090 0.000 0.756 137 P CB 0.200 31.932 31.700 0.053 0.000 0.764 138 L N 2.435 123.717 121.223 0.098 0.000 2.453 138 L HA 0.131 4.470 4.340 -0.003 0.000 0.272 138 L C 1.889 178.791 176.870 0.052 0.000 1.182 138 L CA 0.015 54.897 54.840 0.071 0.000 0.858 138 L CB 0.064 42.162 42.059 0.065 0.000 1.120 138 L HN 0.520 nan 8.230 nan 0.000 0.474 139 G N 1.877 110.702 108.800 0.041 0.000 2.466 139 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.204 139 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.204 139 G C 0.344 175.262 174.900 0.031 0.000 1.600 139 G CA 0.211 45.330 45.100 0.033 0.000 1.038 139 G HN 0.829 nan 8.290 nan 0.000 0.515 140 D N -1.351 119.065 120.400 0.026 0.000 2.453 140 D HA 0.016 4.654 4.640 -0.003 0.000 0.256 140 D C -0.267 176.047 176.300 0.023 0.000 1.152 140 D CA -0.313 53.702 54.000 0.024 0.000 0.818 140 D CB 0.616 41.429 40.800 0.021 0.000 1.259 140 D HN 0.223 nan 8.370 nan 0.000 0.531 141 D N 2.017 122.430 120.400 0.022 0.000 2.359 141 D HA -0.053 4.585 4.640 -0.003 0.000 0.273 141 D C 1.090 177.404 176.300 0.024 0.000 1.362 141 D CA -0.099 53.913 54.000 0.021 0.000 1.010 141 D CB 0.887 41.699 40.800 0.020 0.000 1.090 141 D HN -0.105 nan 8.370 nan 0.000 0.521 142 M N 2.902 122.516 119.600 0.024 0.000 2.632 142 M HA -0.062 4.416 4.480 -0.003 0.000 0.256 142 M C 0.677 176.996 176.300 0.031 0.000 1.080 142 M CA 0.881 56.197 55.300 0.028 0.000 1.084 142 M CB 0.028 32.644 32.600 0.025 0.000 1.439 142 M HN 0.190 nan 8.290 nan 0.000 0.509 143 D N -0.860 119.556 120.400 0.027 0.000 2.262 143 D HA -0.033 4.605 4.640 -0.003 0.000 0.212 143 D C 1.783 178.099 176.300 0.026 0.000 0.964 143 D CA 0.719 54.736 54.000 0.028 0.000 0.875 143 D CB -0.064 40.750 40.800 0.023 0.000 0.996 143 D HN 0.334 nan 8.370 nan 0.000 0.497 144 K N 0.658 121.071 120.400 0.023 0.000 2.147 144 K HA -0.066 4.252 4.320 -0.003 0.000 0.205 144 K C 1.404 178.017 176.600 0.020 0.000 1.049 144 K CA 1.163 57.462 56.287 0.020 0.000 0.936 144 K CB 0.081 32.593 32.500 0.020 0.000 0.722 144 K HN 0.092 nan 8.250 nan 0.000 0.446 145 N N -0.311 118.405 118.700 0.027 0.000 2.207 145 N HA -0.048 4.690 4.740 -0.003 0.000 0.182 145 N C 1.600 177.129 175.510 0.031 0.000 1.020 145 N CA 0.544 53.611 53.050 0.029 0.000 0.858 145 N CB 0.053 38.563 38.487 0.038 0.000 0.991 145 N HN 0.087 nan 8.380 nan 0.000 0.427 146 R N 0.783 121.313 120.500 0.049 0.000 2.127 146 R HA -0.055 4.283 4.340 -0.003 0.000 0.238 146 R C 2.140 178.456 176.300 0.027 0.000 1.134 146 R CA 1.152 57.296 56.100 0.073 0.000 0.975 146 R CB -0.201 30.147 30.300 0.079 0.000 0.865 146 R HN 0.235 nan 8.270 nan 0.000 0.447 147 A N 1.290 124.117 122.820 0.012 0.000 1.840 147 A HA -0.106 4.213 4.320 -0.003 0.000 0.214 147 A C 2.126 179.690 177.584 -0.034 0.000 1.198 147 A CA 1.032 53.066 52.037 -0.005 0.000 0.608 147 A CB -0.457 18.546 19.000 0.006 0.000 0.839 147 A HN 0.142 nan 8.150 nan 0.000 0.443 148 I N 0.193 120.747 120.570 -0.026 0.000 2.208 148 I HA -0.311 3.857 4.170 -0.003 0.000 0.245 148 I C 2.946 179.009 176.117 -0.090 0.000 1.097 148 I CA 1.209 62.489 61.300 -0.033 0.000 1.363 148 I CB -0.450 37.548 38.000 -0.004 0.000 1.051 148 I HN 0.353 nan 8.210 nan 0.000 0.413 149 A N 0.640 123.371 122.820 -0.148 0.000 1.877 149 A HA -0.258 4.060 4.320 -0.003 0.000 0.216 149 A C 2.407 179.679 177.584 -0.521 0.000 1.186 149 A CA 1.926 53.751 52.037 -0.354 0.000 0.620 149 A CB -0.542 18.202 19.000 -0.426 0.000 0.822 149 A HN 0.329 nan 8.150 nan 0.000 0.443 150 K N -0.908 119.268 120.400 -0.373 0.000 2.097 150 K HA -0.110 4.208 4.320 -0.003 0.000 0.205 150 K C 2.408 178.930 176.600 -0.131 0.000 1.050 150 K CA 1.065 57.206 56.287 -0.245 0.000 0.938 150 K CB -0.146 32.315 32.500 -0.065 0.000 0.718 150 K HN 0.431 nan 8.250 nan 0.000 0.442 151 R N 0.833 121.277 120.500 -0.093 0.000 2.070 151 R HA -0.130 4.208 4.340 -0.003 0.000 0.232 151 R C 2.220 178.492 176.300 -0.046 0.000 1.138 151 R CA 1.779 57.851 56.100 -0.047 0.000 0.936 151 R CB -0.451 29.834 30.300 -0.025 0.000 0.839 151 R HN 0.167 nan 8.270 nan 0.000 0.429 152 I N 0.084 120.615 120.570 -0.064 0.000 2.248 152 I HA -0.190 3.978 4.170 -0.003 0.000 0.248 152 I C 0.870 176.965 176.117 -0.037 0.000 1.107 152 I CA 1.422 62.700 61.300 -0.035 0.000 1.373 152 I CB -0.376 37.597 38.000 -0.046 0.000 1.055 152 I HN 0.606 nan 8.210 nan 0.000 0.418 153 G N -0.108 108.627 108.800 -0.108 0.000 3.436 153 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.685 153 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.685 153 G C -0.486 174.391 174.900 -0.039 0.000 1.039 153 G CA -0.992 44.076 45.100 -0.054 0.000 0.879 153 G HN 0.047 nan 8.290 nan 0.000 0.478 154 Y N 2.497 122.821 120.300 0.040 0.000 2.511 154 Y HA 0.360 4.908 4.550 -0.003 0.000 0.347 154 Y C -0.331 175.600 175.900 0.051 0.000 1.257 154 Y CA -0.226 57.900 58.100 0.043 0.000 1.469 154 Y CB 0.192 38.669 38.460 0.030 0.000 1.353 154 Y HN 0.555 nan 8.280 nan 0.000 0.617 155 P HA 0.356 nan 4.420 nan 0.000 0.276 155 P C -1.088 176.376 177.300 0.273 0.000 1.252 155 P CA -0.311 62.979 63.100 0.316 0.000 0.802 155 P CB 1.438 33.300 31.700 0.271 0.000 1.035 156 V N -1.672 118.390 119.914 0.247 0.000 3.160 156 V HA 0.693 4.811 4.120 -0.003 0.000 0.310 156 V C -0.621 175.494 176.094 0.035 0.000 1.181 156 V CA -1.140 61.242 62.300 0.137 0.000 1.047 156 V CB 2.032 33.893 31.823 0.063 0.000 1.068 156 V HN 0.552 nan 8.190 nan 0.000 0.441 157 I N 1.412 121.978 120.570 -0.007 0.000 2.545 157 I HA 0.600 4.768 4.170 -0.003 0.000 0.292 157 I C -1.339 174.700 176.117 -0.130 0.000 1.040 157 I CA -0.943 60.296 61.300 -0.102 0.000 1.068 157 I CB 1.767 39.707 38.000 -0.100 0.000 1.251 157 I HN 0.585 nan 8.210 nan 0.000 0.424 158 I N 7.250 127.737 120.570 -0.138 0.000 2.304 158 I HA 0.386 4.554 4.170 -0.003 0.000 0.291 158 I C -0.109 175.883 176.117 -0.208 0.000 1.018 158 I CA -0.415 60.791 61.300 -0.158 0.000 1.260 158 I CB 0.540 38.492 38.000 -0.080 0.000 1.390 158 I HN 0.515 nan 8.210 nan 0.000 0.475 159 K N 4.105 124.265 120.400 -0.399 0.000 2.203 159 K HA 0.802 5.120 4.320 -0.003 0.000 0.251 159 K C -0.361 176.145 176.600 -0.157 0.000 0.944 159 K CA -0.716 55.356 56.287 -0.359 0.000 0.829 159 K CB 2.648 34.784 32.500 -0.606 0.000 1.125 159 K HN 0.697 nan 8.250 nan 0.000 0.430 160 A N 1.136 123.992 122.820 0.060 0.000 2.304 160 A HA 0.242 4.560 4.320 -0.003 0.000 0.301 160 A C 0.803 178.499 177.584 0.188 0.000 1.132 160 A CA -0.375 51.775 52.037 0.188 0.000 0.819 160 A CB 0.931 20.133 19.000 0.337 0.000 1.094 160 A HN 0.759 nan 8.150 nan 0.000 0.492 161 S N 1.268 117.037 115.700 0.115 0.000 2.383 161 S HA 0.013 4.481 4.470 -0.003 0.000 0.227 161 S C 1.406 175.848 174.600 -0.264 0.000 1.026 161 S CA 1.102 59.294 58.200 -0.014 0.000 0.981 161 S CB -0.310 62.872 63.200 -0.030 0.000 0.818 161 S HN 1.088 nan 8.310 nan 0.000 0.472 169 M N 0.406 120.005 119.600 -0.003 0.000 2.369 169 M HA 0.751 5.229 4.480 -0.003 0.000 0.291 169 M C 0.090 176.347 176.300 -0.072 0.000 1.178 169 M CA -0.237 55.037 55.300 -0.044 0.000 0.996 169 M CB 1.661 34.233 32.600 -0.045 0.000 1.472 169 M HN 0.171 nan 8.290 nan 0.000 0.496 170 R N 0.049 120.484 120.500 -0.109 0.000 2.560 170 R HA 0.431 4.769 4.340 -0.003 0.000 0.267 170 R C -2.143 174.048 176.300 -0.182 0.000 1.150 170 R CA -0.437 55.586 56.100 -0.128 0.000 0.997 170 R CB 1.675 31.924 30.300 -0.085 0.000 1.250 170 R HN 0.534 nan 8.270 nan 0.000 0.433 171 V N 4.828 124.588 119.914 -0.256 0.000 2.432 171 V HA 0.275 4.393 4.120 -0.003 0.000 0.271 171 V C 0.022 176.023 176.094 -0.155 0.000 1.046 171 V CA -0.471 61.639 62.300 -0.317 0.000 0.945 171 V CB 1.472 32.947 31.823 -0.581 0.000 0.992 171 V HN 0.410 nan 8.190 nan 0.000 0.471 172 V N 6.999 126.870 119.914 -0.070 0.000 2.394 172 V HA 0.389 4.507 4.120 -0.003 0.000 0.282 172 V C 1.013 177.107 176.094 -0.001 0.000 1.031 172 V CA -0.617 61.670 62.300 -0.021 0.000 0.881 172 V CB 1.238 33.099 31.823 0.063 0.000 0.982 172 V HN 0.946 nan 8.190 nan 0.000 0.451 173 R N 2.926 123.365 120.500 -0.102 0.000 2.362 173 R HA 0.531 4.869 4.340 -0.003 0.000 0.227 173 R C 0.634 176.761 176.300 -0.288 0.000 0.905 173 R CA 0.333 56.373 56.100 -0.099 0.000 1.067 173 R CB 0.734 30.995 30.300 -0.066 0.000 1.078 173 R HN 0.756 nan 8.270 nan 0.000 0.516 174 G N -0.028 108.410 108.800 -0.604 0.000 2.616 174 G HA2 0.012 3.970 3.960 -0.003 0.000 0.294 174 G HA3 0.012 3.970 3.960 -0.003 0.000 0.294 174 G C -0.939 173.425 174.900 -0.893 0.000 1.489 174 G CA -0.567 44.027 45.100 -0.842 0.000 0.836 174 G HN -0.153 nan 8.290 nan 0.000 0.527 175 D N 0.625 120.574 120.400 -0.752 0.000 2.123 175 D HA -0.147 4.491 4.640 -0.003 0.000 0.196 175 D C 2.686 178.921 176.300 -0.108 0.000 0.992 175 D CA 1.674 55.547 54.000 -0.213 0.000 0.833 175 D CB 0.033 40.861 40.800 0.047 0.000 0.954 175 D HN 0.542 nan 8.370 nan 0.000 0.455 176 A N 1.105 123.852 122.820 -0.122 0.000 2.084 176 A HA -0.194 4.124 4.320 -0.003 0.000 0.221 176 A C 1.598 179.143 177.584 -0.065 0.000 1.161 176 A CA 1.764 53.757 52.037 -0.073 0.000 0.653 176 A CB -0.322 18.635 19.000 -0.071 0.000 0.802 176 A HN 0.502 nan 8.150 nan 0.000 0.457 177 E N -1.077 119.068 120.200 -0.091 0.000 2.734 177 E HA 0.214 4.562 4.350 -0.003 0.000 0.211 177 E C 0.986 177.564 176.600 -0.037 0.000 0.991 177 E CA -0.290 56.072 56.400 -0.064 0.000 1.065 177 E CB -0.116 29.538 29.700 -0.078 0.000 1.047 177 E HN 0.350 nan 8.360 nan 0.000 0.470 178 L N 1.353 122.570 121.223 -0.009 0.000 2.102 178 L HA 0.179 4.517 4.340 -0.003 0.000 0.202 178 L C 2.391 179.281 176.870 0.033 0.000 1.076 178 L CA 1.979 56.845 54.840 0.043 0.000 0.761 178 L CB -0.392 41.739 42.059 0.120 0.000 0.921 178 L HN 0.212 nan 8.230 nan 0.000 0.444 179 A N -0.766 122.069 122.820 0.024 0.000 1.877 179 A HA -0.269 4.049 4.320 -0.003 0.000 0.216 179 A C 2.118 179.707 177.584 0.008 0.000 1.186 179 A CA 1.973 54.021 52.037 0.018 0.000 0.620 179 A CB -0.615 18.394 19.000 0.015 0.000 0.822 179 A HN 0.588 nan 8.150 nan 0.000 0.443 180 Q N -0.218 119.581 119.800 -0.001 0.000 1.993 180 Q HA -0.096 4.242 4.340 -0.003 0.000 0.202 180 Q C 2.444 178.439 176.000 -0.009 0.000 0.984 180 Q CA 1.875 57.674 55.803 -0.007 0.000 0.837 180 Q CB -0.519 28.211 28.738 -0.014 0.000 0.902 180 Q HN 0.554 nan 8.270 nan 0.000 0.423 181 S N 0.488 116.180 115.700 -0.013 0.000 2.372 181 S HA -0.215 4.253 4.470 -0.003 0.000 0.227 181 S C 1.907 176.500 174.600 -0.012 0.000 1.044 181 S CA 1.441 59.630 58.200 -0.019 0.000 1.050 181 S CB -0.500 62.687 63.200 -0.022 0.000 0.901 181 S HN 0.280 nan 8.310 nan 0.000 0.447 182 I N 1.228 121.798 120.570 0.001 0.000 2.118 182 I HA -0.262 3.906 4.170 -0.003 0.000 0.241 182 I C 2.511 178.631 176.117 0.006 0.000 1.070 182 I CA 1.341 62.644 61.300 0.006 0.000 1.327 182 I CB -0.695 37.315 38.000 0.018 0.000 1.034 182 I HN 0.239 nan 8.210 nan 0.000 0.405 183 S N 0.894 116.597 115.700 0.005 0.000 2.359 183 S HA -0.240 4.229 4.470 -0.003 0.000 0.223 183 S C 2.001 176.600 174.600 -0.002 0.000 1.039 183 S CA 1.772 59.975 58.200 0.004 0.000 1.042 183 S CB -0.418 62.782 63.200 0.001 0.000 0.915 183 S HN 0.380 nan 8.310 nan 0.000 0.439 184 M N 1.353 120.948 119.600 -0.009 0.000 2.144 184 M HA -0.143 4.335 4.480 -0.003 0.000 0.260 184 M C 2.410 178.701 176.300 -0.015 0.000 1.067 184 M CA 1.888 57.179 55.300 -0.016 0.000 1.095 184 M CB -1.623 30.963 32.600 -0.024 0.000 1.365 184 M HN 0.511 nan 8.290 nan 0.000 0.406 185 T N -0.941 113.606 114.554 -0.011 0.000 2.896 185 T HA -0.006 4.342 4.350 -0.003 0.000 0.263 185 T C 1.827 176.537 174.700 0.018 0.000 1.050 185 T CA 0.634 62.732 62.100 -0.003 0.000 1.140 185 T CB -0.430 68.433 68.868 -0.009 0.000 0.877 185 T HN 0.411 nan 8.240 nan 0.000 0.457 186 R N 2.120 122.633 120.500 0.023 0.000 2.096 186 R HA -0.005 4.333 4.340 -0.003 0.000 0.240 186 R C 2.944 179.257 176.300 0.022 0.000 1.139 186 R CA 1.451 57.573 56.100 0.037 0.000 0.952 186 R CB -1.073 29.246 30.300 0.032 0.000 0.854 186 R HN 0.481 nan 8.270 nan 0.000 0.436 187 A N 2.009 124.831 122.820 0.004 0.000 1.873 187 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 187 A C 2.129 179.695 177.584 -0.030 0.000 1.193 187 A CA 1.600 53.630 52.037 -0.011 0.000 0.629 187 A CB -0.388 18.603 19.000 -0.015 0.000 0.826 187 A HN 0.254 nan 8.150 nan 0.000 0.447 188 E N -0.229 119.950 120.200 -0.035 0.000 2.058 188 E HA -0.170 4.178 4.350 -0.003 0.000 0.194 188 E C 2.416 178.948 176.600 -0.113 0.000 0.997 188 E CA 1.277 57.636 56.400 -0.068 0.000 0.801 188 E CB -0.678 28.990 29.700 -0.052 0.000 0.746 188 E HN 0.584 nan 8.360 nan 0.000 0.450 189 A N 1.690 124.489 122.820 -0.035 0.000 1.865 189 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 189 A C 2.180 179.745 177.584 -0.031 0.000 1.191 189 A CA 2.235 54.283 52.037 0.019 0.000 0.623 189 A CB -0.511 18.624 19.000 0.225 0.000 0.826 189 A HN 0.151 nan 8.150 nan 0.000 0.444 190 K N -0.101 120.305 120.400 0.009 0.000 2.089 190 K HA -0.160 4.158 4.320 -0.003 0.000 0.210 190 K C 1.875 178.443 176.600 -0.054 0.000 1.048 190 K CA 1.914 58.203 56.287 0.004 0.000 0.926 190 K CB -0.447 32.056 32.500 0.006 0.000 0.714 190 K HN 0.404 nan 8.250 nan 0.000 0.448 191 A N -0.528 122.230 122.820 -0.103 0.000 2.016 191 A HA 0.171 4.489 4.320 -0.003 0.000 0.217 191 A C 2.143 179.596 177.584 -0.218 0.000 1.162 191 A CA 1.357 53.319 52.037 -0.124 0.000 0.662 191 A CB -0.435 18.502 19.000 -0.104 0.000 0.812 191 A HN 0.405 nan 8.150 nan 0.000 0.450 192 A N -1.167 121.400 122.820 -0.421 0.000 1.984 192 A HA 0.519 4.837 4.320 -0.003 0.000 0.214 192 A C 0.535 177.608 177.584 -0.851 0.000 1.173 192 A CA 0.509 52.083 52.037 -0.773 0.000 0.673 192 A CB -0.050 18.210 19.000 -1.233 0.000 0.830 192 A HN 0.484 nan 8.150 nan 0.000 0.453 193 F N -3.864 116.093 119.950 0.011 0.000 2.692 193 F HA 0.536 5.061 4.527 -0.003 0.000 0.320 193 F C 1.368 177.175 175.800 0.012 0.000 1.123 193 F CA -0.388 57.619 58.000 0.013 0.000 0.961 193 F CB 1.146 40.156 39.000 0.017 0.000 1.383 193 F HN -0.214 nan 8.300 nan 0.000 0.483 194 S N 0.009 115.832 115.700 0.204 0.000 2.423 194 S HA -0.107 4.361 4.470 -0.003 0.000 0.231 194 S C 0.479 175.157 174.600 0.130 0.000 1.014 194 S CA 0.550 58.822 58.200 0.120 0.000 0.965 194 S CB -0.894 62.356 63.200 0.083 0.000 0.785 194 S HN 0.637 nan 8.310 nan 0.000 0.495 195 N N 1.803 120.613 118.700 0.183 0.000 2.405 195 N HA -0.020 4.718 4.740 -0.003 0.000 0.260 195 N C -0.015 175.603 175.510 0.181 0.000 1.152 195 N CA 0.257 53.395 53.050 0.148 0.000 0.948 195 N CB 0.941 39.484 38.487 0.094 0.000 1.111 195 N HN 0.382 nan 8.380 nan 0.000 0.485 196 D N 2.648 123.117 120.400 0.115 0.000 2.317 196 D HA -0.114 4.524 4.640 -0.003 0.000 0.211 196 D C 0.931 177.292 176.300 0.101 0.000 0.966 196 D CA 0.149 54.209 54.000 0.100 0.000 0.876 196 D CB -0.058 40.780 40.800 0.062 0.000 0.927 196 D HN 0.700 nan 8.370 nan 0.000 0.519 197 M N 1.327 120.984 119.600 0.096 0.000 2.239 197 M HA 0.311 4.789 4.480 -0.003 0.000 0.348 197 M C -0.192 176.181 176.300 0.121 0.000 1.239 197 M CA -0.402 54.951 55.300 0.089 0.000 1.114 197 M CB 1.357 33.997 32.600 0.067 0.000 1.641 197 M HN -0.108 nan 8.290 nan 0.000 0.453 198 V N 1.786 121.777 119.914 0.129 0.000 3.159 198 V HA 0.885 5.003 4.120 -0.003 0.000 0.308 198 V C -1.189 175.033 176.094 0.213 0.000 1.190 198 V CA -0.978 61.418 62.300 0.160 0.000 1.037 198 V CB 1.518 33.383 31.823 0.070 0.000 1.060 198 V HN 1.064 nan 8.190 nan 0.000 0.437 199 Y N 0.719 121.035 120.300 0.028 0.000 2.609 199 Y HA 0.869 5.417 4.550 -0.003 0.000 0.342 199 Y C -0.674 175.243 175.900 0.029 0.000 1.058 199 Y CA -1.420 56.696 58.100 0.025 0.000 1.055 199 Y CB 2.287 40.761 38.460 0.022 0.000 1.292 199 Y HN 0.929 nan 8.280 nan 0.000 0.476 200 M N 2.850 122.453 119.600 0.005 0.000 2.528 200 M HA 0.504 4.982 4.480 -0.003 0.000 0.321 200 M C -1.613 174.699 176.300 0.019 0.000 1.153 200 M CA -0.336 54.916 55.300 -0.080 0.000 0.951 200 M CB 2.274 34.869 32.600 -0.009 0.000 1.705 200 M HN 1.016 nan 8.290 nan 0.000 0.451 201 E N 2.903 123.092 120.200 -0.018 0.000 2.412 201 E HA 0.359 4.707 4.350 -0.003 0.000 0.279 201 E C -1.711 174.920 176.600 0.051 0.000 0.984 201 E CA -1.143 55.299 56.400 0.070 0.000 0.788 201 E CB 1.797 31.583 29.700 0.142 0.000 1.277 201 E HN 0.652 nan 8.360 nan 0.000 0.455 202 K N 1.244 121.678 120.400 0.057 0.000 2.527 202 K HA -0.063 4.255 4.320 -0.003 0.000 0.278 202 K C -1.124 175.517 176.600 0.068 0.000 0.981 202 K CA -0.008 56.305 56.287 0.045 0.000 1.009 202 K CB 0.282 32.796 32.500 0.024 0.000 0.895 202 K HN 0.530 nan 8.250 nan 0.000 0.493 203 Y N 5.695 125.965 120.300 -0.051 0.000 2.454 203 Y HA 0.216 4.765 4.550 -0.003 0.000 0.345 203 Y C -0.760 175.094 175.900 -0.076 0.000 0.970 203 Y CA -0.756 57.315 58.100 -0.048 0.000 1.204 203 Y CB 0.229 38.684 38.460 -0.009 0.000 1.122 203 Y HN 0.391 nan 8.280 nan 0.000 0.514 204 L N 6.551 127.508 121.223 -0.444 0.000 2.315 204 L HA 0.219 4.557 4.340 -0.003 0.000 0.283 204 L C 1.335 177.707 176.870 -0.830 0.000 1.089 204 L CA 0.112 54.639 54.840 -0.521 0.000 0.833 204 L CB 1.020 42.813 42.059 -0.442 0.000 1.170 204 L HN 0.679 nan 8.230 nan 0.000 0.442 205 E N 2.521 122.285 120.200 -0.726 0.000 2.060 205 E HA -0.049 4.299 4.350 -0.003 0.000 0.189 205 E C -0.029 176.469 176.600 -0.170 0.000 0.974 205 E CA 0.790 56.800 56.400 -0.651 0.000 0.808 205 E CB 0.425 29.973 29.700 -0.254 0.000 0.768 205 E HN 0.661 nan 8.360 nan 0.000 0.453 206 N N 1.341 119.954 118.700 -0.145 0.000 2.752 206 N HA 0.225 4.963 4.740 -0.003 0.000 0.260 206 N C -2.717 172.698 175.510 -0.157 0.000 1.562 206 N CA -1.010 51.994 53.050 -0.076 0.000 0.788 206 N CB 1.837 40.331 38.487 0.011 0.000 1.192 206 N HN 0.107 nan 8.380 nan 0.000 0.503 207 P HA 0.407 nan 4.420 nan 0.000 0.285 207 P C -0.647 176.600 177.300 -0.089 0.000 1.269 207 P CA -0.559 62.449 63.100 -0.154 0.000 0.844 207 P CB 1.778 33.395 31.700 -0.139 0.000 1.094 208 R N -0.046 120.472 120.500 0.029 0.000 2.532 208 R HA 0.361 4.699 4.340 -0.003 0.000 0.295 208 R C 0.144 176.577 176.300 0.222 0.000 0.968 208 R CA -0.670 55.509 56.100 0.131 0.000 0.916 208 R CB 0.811 31.239 30.300 0.213 0.000 1.124 208 R HN 0.638 nan 8.270 nan 0.000 0.463 209 H N 1.886 121.017 119.070 0.103 0.000 2.723 209 H HA 0.361 4.915 4.556 -0.004 0.000 0.294 209 H C -1.050 174.381 175.328 0.171 0.000 1.079 209 H CA -0.542 55.584 56.048 0.129 0.000 1.411 209 H CB 0.640 30.442 29.762 0.066 0.000 1.439 209 H HN 0.119 nan 8.280 nan 0.000 0.474 210 V N 6.055 126.167 119.914 0.330 0.000 2.709 210 V HA 0.278 4.396 4.120 -0.003 0.000 0.308 210 V C -0.709 175.591 176.094 0.343 0.000 1.062 210 V CA -0.752 61.762 62.300 0.356 0.000 0.901 210 V CB 1.839 33.861 31.823 0.333 0.000 1.003 210 V HN 0.968 nan 8.190 nan 0.000 0.425 211 E N 4.684 125.071 120.200 0.312 0.000 2.367 211 E HA 0.680 5.028 4.350 -0.003 0.000 0.273 211 E C -1.772 174.976 176.600 0.246 0.000 0.903 211 E CA -0.981 55.598 56.400 0.299 0.000 0.764 211 E CB 2.828 32.691 29.700 0.272 0.000 1.252 211 E HN 0.384 nan 8.360 nan 0.000 0.446 212 I N 1.904 122.655 120.570 0.301 0.000 2.389 212 I HA 0.206 4.374 4.170 -0.003 0.000 0.288 212 I C -0.420 175.867 176.117 0.283 0.000 0.999 212 I CA -0.800 60.646 61.300 0.244 0.000 1.129 212 I CB 1.283 39.396 38.000 0.189 0.000 1.288 212 I HN 0.677 nan 8.210 nan 0.000 0.444 213 Q N 6.185 126.111 119.800 0.210 0.000 2.288 213 Q HA 0.482 4.820 4.340 -0.003 0.000 0.258 213 Q C -0.887 175.245 176.000 0.220 0.000 0.957 213 Q CA -0.267 55.652 55.803 0.193 0.000 0.919 213 Q CB 1.303 30.128 28.738 0.146 0.000 1.185 213 Q HN 0.577 nan 8.270 nan 0.000 0.408 214 V N 2.103 122.159 119.914 0.237 0.000 2.960 214 V HA 0.774 4.892 4.120 -0.003 0.000 0.315 214 V C -1.022 175.198 176.094 0.210 0.000 1.087 214 V CA -1.043 61.405 62.300 0.247 0.000 0.982 214 V CB 1.895 33.928 31.823 0.350 0.000 1.039 214 V HN 0.738 nan 8.190 nan 0.000 0.437 215 L N 2.780 124.111 121.223 0.181 0.000 2.409 215 L HA 0.920 5.258 4.340 -0.003 0.000 0.272 215 L C -0.197 176.767 176.870 0.157 0.000 0.980 215 L CA -0.672 54.260 54.840 0.154 0.000 0.826 215 L CB 1.972 44.079 42.059 0.080 0.000 1.268 215 L HN 1.039 nan 8.230 nan 0.000 0.407 216 A N 0.975 123.898 122.820 0.172 0.000 2.359 216 A HA 0.541 4.859 4.320 -0.003 0.000 0.303 216 A C -0.150 177.455 177.584 0.034 0.000 1.066 216 A CA -0.599 51.520 52.037 0.136 0.000 0.730 216 A CB 1.050 20.205 19.000 0.258 0.000 1.211 216 A HN 0.816 nan 8.150 nan 0.000 0.439 217 D N 1.636 122.047 120.400 0.018 0.000 2.349 217 D HA 0.207 4.845 4.640 -0.003 0.000 0.224 217 D C 1.158 177.445 176.300 -0.022 0.000 1.029 217 D CA 0.802 54.793 54.000 -0.015 0.000 0.879 217 D CB -0.159 40.636 40.800 -0.009 0.000 0.906 217 D HN 1.526 nan 8.370 nan 0.000 0.528 218 G N 0.324 109.120 108.800 -0.006 0.000 2.168 218 G HA2 -0.389 3.569 3.960 -0.003 0.000 0.257 218 G HA3 -0.389 3.569 3.960 -0.003 0.000 0.257 218 G C 0.692 175.592 174.900 0.000 0.000 0.997 218 G CA 0.545 45.641 45.100 -0.006 0.000 0.708 218 G HN 0.488 nan 8.290 nan 0.000 0.520 219 Q N -1.333 118.470 119.800 0.005 0.000 2.159 219 Q HA 0.455 4.793 4.340 -0.003 0.000 0.217 219 Q C 1.711 177.716 176.000 0.009 0.000 0.818 219 Q CA 0.697 56.502 55.803 0.003 0.000 1.008 219 Q CB 0.634 29.370 28.738 -0.002 0.000 1.148 219 Q HN 1.404 nan 8.270 nan 0.000 0.491 220 G N 0.776 109.587 108.800 0.018 0.000 2.176 220 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.232 220 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.232 220 G C -0.336 174.578 174.900 0.023 0.000 0.986 220 G CA -0.355 44.757 45.100 0.020 0.000 0.643 220 G HN 0.252 nan 8.290 nan 0.000 0.522 221 N N 0.850 119.566 118.700 0.025 0.000 2.400 221 N HA 0.793 5.531 4.740 -0.003 0.000 0.288 221 N C -0.121 175.417 175.510 0.048 0.000 1.024 221 N CA 0.644 53.709 53.050 0.027 0.000 0.894 221 N CB 1.827 40.322 38.487 0.013 0.000 1.173 221 N HN 0.967 nan 8.380 nan 0.000 0.487 222 A N 1.576 124.428 122.820 0.053 0.000 2.488 222 A HA 0.757 5.075 4.320 -0.003 0.000 0.298 222 A C -0.935 176.688 177.584 0.066 0.000 1.044 222 A CA -0.690 51.397 52.037 0.083 0.000 0.693 222 A CB 0.703 19.773 19.000 0.116 0.000 1.272 222 A HN 0.691 nan 8.150 nan 0.000 0.402 223 I N -0.821 119.785 120.570 0.060 0.000 2.828 223 I HA 0.857 5.025 4.170 -0.003 0.000 0.302 223 I C -0.922 175.229 176.117 0.056 0.000 1.101 223 I CA -1.193 60.108 61.300 0.001 0.000 1.031 223 I CB 2.070 40.011 38.000 -0.098 0.000 1.231 223 I HN 0.712 nan 8.210 nan 0.000 0.427 224 Y N 3.165 123.458 120.300 -0.013 0.000 2.341 224 Y HA 0.788 5.339 4.550 0.002 0.000 0.337 224 Y C -1.122 174.772 175.900 -0.009 0.000 1.014 224 Y CA -1.596 56.499 58.100 -0.008 0.000 1.111 224 Y CB 1.172 39.596 38.460 -0.061 0.000 1.194 224 Y HN 0.460 nan 8.280 nan 0.000 0.462 225 L N 5.313 126.594 121.223 0.096 0.000 2.719 225 L HA 0.670 5.008 4.340 -0.003 0.000 0.236 225 L C 0.628 177.550 176.870 0.085 0.000 1.221 225 L CA 0.251 55.106 54.840 0.025 0.000 1.048 225 L CB -0.390 41.687 42.059 0.030 0.000 1.364 225 L HN 1.130 nan 8.230 nan 0.000 0.447 226 A N 0.775 123.679 122.820 0.140 0.000 6.219 226 A HA -0.072 4.246 4.320 -0.003 0.000 0.263 226 A C 0.309 177.955 177.584 0.103 0.000 2.100 226 A CA 1.097 53.211 52.037 0.128 0.000 0.709 226 A CB -0.566 18.476 19.000 0.071 0.000 1.081 226 A HN 0.647 nan 8.150 nan 0.000 0.372 227 E N 0.241 120.480 120.200 0.065 0.000 2.392 227 E HA 0.793 5.141 4.350 -0.003 0.000 0.269 227 E C -0.595 176.044 176.600 0.065 0.000 0.924 227 E CA -0.856 55.584 56.400 0.067 0.000 0.784 227 E CB 1.249 30.970 29.700 0.034 0.000 1.292 227 E HN 0.827 nan 8.360 nan 0.000 0.447 228 R N 0.256 120.815 120.500 0.097 0.000 2.892 228 R HA 0.519 4.857 4.340 -0.003 0.000 0.265 228 R C -0.950 175.428 176.300 0.131 0.000 1.025 228 R CA -0.962 55.190 56.100 0.086 0.000 0.982 228 R CB 1.105 31.451 30.300 0.077 0.000 1.185 228 R HN 0.495 nan 8.270 nan 0.000 0.484 229 D N 0.286 120.753 120.400 0.112 0.000 2.391 229 D HA 0.275 4.913 4.640 -0.003 0.000 0.245 229 D C -0.657 175.704 176.300 0.101 0.000 1.069 229 D CA -0.590 53.497 54.000 0.145 0.000 0.831 229 D CB 1.399 42.279 40.800 0.134 0.000 1.204 229 D HN 0.548 nan 8.370 nan 0.000 0.503 230 C N 2.674 122.012 119.300 0.064 0.000 2.859 230 C HA 0.226 4.684 4.460 -0.003 0.000 0.256 230 C C 1.842 176.754 174.990 -0.130 0.000 1.660 230 C CA -0.404 58.535 59.018 -0.131 0.000 1.755 230 C CB -1.085 26.401 27.740 -0.425 0.000 3.127 230 C HN 0.571 nan 8.230 nan 0.000 0.494 231 S N 1.087 116.806 115.700 0.031 0.000 2.447 231 S HA 0.022 4.491 4.470 -0.003 0.000 0.233 231 S C 1.073 175.685 174.600 0.020 0.000 1.006 231 S CA 0.990 59.219 58.200 0.049 0.000 0.957 231 S CB -0.151 63.102 63.200 0.088 0.000 0.773 231 S HN 0.568 nan 8.310 nan 0.000 0.507 232 M N 3.449 123.058 119.600 0.015 0.000 2.455 232 M HA 0.201 4.679 4.480 -0.003 0.000 0.331 232 M C -0.227 176.041 176.300 -0.052 0.000 1.481 232 M CA 0.644 55.940 55.300 -0.006 0.000 1.362 232 M CB -0.889 31.684 32.600 -0.046 0.000 1.564 232 M HN 0.360 nan 8.290 nan 0.000 0.458 233 Q N 2.110 121.876 119.800 -0.056 0.000 2.389 233 Q HA 0.675 5.014 4.340 -0.003 0.000 0.277 233 Q C -0.780 175.154 176.000 -0.110 0.000 1.082 233 Q CA -1.043 54.703 55.803 -0.095 0.000 0.810 233 Q CB 2.833 31.494 28.738 -0.128 0.000 1.374 233 Q HN 0.531 nan 8.270 nan 0.000 0.422 234 R N 1.594 122.014 120.500 -0.134 0.000 2.451 234 R HA 0.333 4.671 4.340 -0.003 0.000 0.307 234 R C -0.815 175.396 176.300 -0.150 0.000 0.965 234 R CA -0.422 55.566 56.100 -0.187 0.000 0.865 234 R CB 0.794 30.915 30.300 -0.299 0.000 1.174 234 R HN 0.810 nan 8.270 nan 0.000 0.455 235 R N 4.224 124.654 120.500 -0.117 0.000 3.158 235 R HA -0.192 4.146 4.340 -0.003 0.000 0.244 235 R C -0.821 175.529 176.300 0.084 0.000 0.900 235 R CA 1.096 57.187 56.100 -0.014 0.000 0.618 235 R CB -1.820 28.466 30.300 -0.022 0.000 1.061 235 R HN 0.857 nan 8.270 nan 0.000 0.471 236 H N -1.121 117.933 119.070 -0.026 0.000 2.794 236 H HA -0.141 4.413 4.556 -0.004 0.000 0.334 236 H C -0.390 174.917 175.328 -0.035 0.000 1.154 236 H CA 1.037 57.075 56.048 -0.015 0.000 1.129 236 H CB -0.529 29.234 29.762 0.001 0.000 1.600 236 H HN 0.470 nan 8.280 nan 0.000 0.410 237 Q N 1.340 121.134 119.800 -0.010 0.000 2.443 237 Q HA 0.149 4.487 4.340 -0.003 0.000 0.241 237 Q C -0.454 175.504 176.000 -0.071 0.000 0.880 237 Q CA -0.560 55.224 55.803 -0.031 0.000 0.974 237 Q CB 1.330 30.054 28.738 -0.023 0.000 1.482 237 Q HN 0.393 nan 8.270 nan 0.000 0.448 238 K N 1.701 122.046 120.400 -0.091 0.000 2.472 238 K HA 0.120 4.438 4.320 -0.003 0.000 0.280 238 K C 0.922 177.476 176.600 -0.076 0.000 1.028 238 K CA 0.086 56.305 56.287 -0.113 0.000 1.045 238 K CB 0.864 33.276 32.500 -0.148 0.000 0.902 238 K HN 0.295 nan 8.250 nan 0.000 0.478 239 V N 2.439 122.312 119.914 -0.068 0.000 2.908 239 V HA 0.014 4.132 4.120 -0.003 0.000 0.240 239 V C 0.370 176.440 176.094 -0.040 0.000 1.117 239 V CA 0.224 62.497 62.300 -0.045 0.000 1.133 239 V CB 0.703 32.498 31.823 -0.046 0.000 0.857 239 V HN 0.434 nan 8.190 nan 0.000 0.478 240 V N 1.301 121.184 119.914 -0.051 0.000 2.531 240 V HA 0.565 4.683 4.120 -0.003 0.000 0.301 240 V C -1.161 174.945 176.094 0.019 0.000 1.034 240 V CA -0.519 61.767 62.300 -0.024 0.000 0.865 240 V CB 1.779 33.544 31.823 -0.097 0.000 0.995 240 V HN 0.438 nan 8.190 nan 0.000 0.424 241 E N 3.183 123.407 120.200 0.040 0.000 2.199 241 E HA 0.584 4.932 4.350 -0.003 0.000 0.265 241 E C -0.702 175.945 176.600 0.080 0.000 0.882 241 E CA -0.633 55.793 56.400 0.043 0.000 0.759 241 E CB 2.016 31.718 29.700 0.004 0.000 1.148 241 E HN 0.865 nan 8.360 nan 0.000 0.412 242 E N 1.293 121.548 120.200 0.091 0.000 2.299 242 E HA 0.881 5.229 4.350 -0.003 0.000 0.265 242 E C -1.150 175.425 176.600 -0.043 0.000 0.911 242 E CA -1.542 54.892 56.400 0.056 0.000 0.789 242 E CB 2.022 31.812 29.700 0.150 0.000 1.246 242 E HN 0.383 nan 8.360 nan 0.000 0.427 243 A N 1.901 124.593 122.820 -0.213 0.000 2.547 243 A HA 0.584 4.902 4.320 -0.003 0.000 0.297 243 A C -2.805 174.463 177.584 -0.527 0.000 1.056 243 A CA -1.517 50.377 52.037 -0.239 0.000 0.688 243 A CB 1.537 20.486 19.000 -0.085 0.000 1.282 243 A HN 0.547 nan 8.150 nan 0.000 0.400 244 P HA 0.388 nan 4.420 nan 0.000 0.274 244 P C 0.003 177.282 177.300 -0.035 0.000 1.260 244 P CA -0.026 63.019 63.100 -0.092 0.000 0.793 244 P CB 0.624 32.329 31.700 0.008 0.000 1.048 245 A N 1.280 124.115 122.820 0.024 0.000 2.409 245 A HA 0.438 4.756 4.320 -0.003 0.000 0.267 245 A C -2.132 175.492 177.584 0.066 0.000 1.127 245 A CA -1.286 50.784 52.037 0.054 0.000 0.795 245 A CB -1.330 17.697 19.000 0.046 0.000 1.061 245 A HN 0.363 nan 8.150 nan 0.000 0.502 246 P HA 0.303 nan 4.420 nan 0.000 0.271 246 P C 0.838 178.153 177.300 0.024 0.000 1.218 246 P CA 1.420 64.548 63.100 0.047 0.000 0.780 246 P CB 0.669 32.361 31.700 -0.015 0.000 0.901 247 G N 2.420 111.226 108.800 0.010 0.000 2.295 247 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.287 247 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.287 247 G C -0.175 174.757 174.900 0.052 0.000 1.055 247 G CA -0.419 44.694 45.100 0.021 0.000 0.922 247 G HN 0.442 nan 8.290 nan 0.000 0.503 248 I N 1.567 122.153 120.570 0.026 0.000 2.389 248 I HA 0.309 4.477 4.170 -0.003 0.000 0.288 248 I C 1.105 177.242 176.117 0.032 0.000 0.999 248 I CA -0.276 61.030 61.300 0.010 0.000 1.129 248 I CB 1.265 39.244 38.000 -0.035 0.000 1.288 248 I HN 0.318 nan 8.210 nan 0.000 0.444 249 T N 3.373 117.954 114.554 0.044 0.000 2.918 249 T HA 0.219 4.567 4.350 -0.003 0.000 0.302 249 T C -1.828 172.899 174.700 0.044 0.000 1.045 249 T CA -1.223 60.901 62.100 0.041 0.000 1.114 249 T CB 1.173 70.064 68.868 0.037 0.000 0.965 249 T HN 0.320 nan 8.240 nan 0.000 0.540 250 P HA -0.116 nan 4.420 nan 0.000 0.216 250 P C 1.684 179.015 177.300 0.051 0.000 1.153 250 P CA 0.918 64.049 63.100 0.052 0.000 0.858 250 P CB 0.081 31.812 31.700 0.052 0.000 0.789 251 E N -0.764 119.463 120.200 0.045 0.000 2.118 251 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 251 E C 1.891 178.528 176.600 0.062 0.000 0.992 251 E CA 0.955 57.381 56.400 0.044 0.000 0.804 251 E CB -0.987 28.730 29.700 0.027 0.000 0.741 251 E HN 0.163 nan 8.360 nan 0.000 0.458 252 L N 1.383 122.646 121.223 0.067 0.000 2.093 252 L HA -0.129 4.209 4.340 -0.003 0.000 0.208 252 L C 2.170 179.095 176.870 0.090 0.000 1.085 252 L CA 1.594 56.507 54.840 0.121 0.000 0.755 252 L CB -0.293 41.845 42.059 0.132 0.000 0.904 252 L HN 0.011 nan 8.230 nan 0.000 0.435 253 R N -1.168 119.341 120.500 0.016 0.000 2.090 253 R HA -0.097 4.242 4.340 -0.003 0.000 0.228 253 R C 2.329 178.518 176.300 -0.185 0.000 1.110 253 R CA 1.087 57.136 56.100 -0.085 0.000 0.973 253 R CB -0.571 29.729 30.300 0.000 0.000 0.869 253 R HN 0.284 nan 8.270 nan 0.000 0.440 254 R N 0.657 121.118 120.500 -0.064 0.000 2.081 254 R HA -0.197 4.141 4.340 -0.003 0.000 0.235 254 R C 2.180 178.359 176.300 -0.202 0.000 1.131 254 R CA 1.621 57.669 56.100 -0.086 0.000 0.960 254 R CB -0.380 29.945 30.300 0.042 0.000 0.856 254 R HN 0.297 nan 8.270 nan 0.000 0.436 255 Y N 0.777 120.951 120.300 -0.210 0.000 2.030 255 Y HA -0.298 4.250 4.550 -0.002 0.000 0.274 255 Y C 2.098 177.775 175.900 -0.371 0.000 1.153 255 Y CA 2.042 60.008 58.100 -0.223 0.000 1.115 255 Y CB -0.453 37.924 38.460 -0.138 0.000 0.969 255 Y HN 0.119 nan 8.280 nan 0.000 0.488 256 I N 1.272 121.417 120.570 -0.707 0.000 2.315 256 I HA -0.074 4.094 4.170 -0.003 0.000 0.248 256 I C 2.420 177.964 176.117 -0.955 0.000 1.117 256 I CA 1.696 62.357 61.300 -1.064 0.000 1.404 256 I CB -1.153 36.008 38.000 -1.398 0.000 1.071 256 I HN 0.429 nan 8.210 nan 0.000 0.419 257 G N -0.231 107.990 108.800 -0.965 0.000 2.514 257 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.217 257 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.217 257 G C 1.601 175.746 174.900 -1.258 0.000 1.198 257 G CA 1.006 45.194 45.100 -1.519 0.000 0.780 257 G HN 0.487 nan 8.290 nan 0.000 0.565 258 E N -0.162 119.489 120.200 -0.915 0.000 2.106 258 E HA -0.076 4.272 4.350 -0.003 0.000 0.192 258 E C 2.815 179.177 176.600 -0.396 0.000 0.984 258 E CA 0.558 56.694 56.400 -0.441 0.000 0.806 258 E CB -0.014 29.537 29.700 -0.247 0.000 0.750 258 E HN 0.131 nan 8.360 nan 0.000 0.458 259 R N 0.077 120.252 120.500 -0.542 0.000 2.091 259 R HA -0.121 4.217 4.340 -0.003 0.000 0.238 259 R C 2.279 178.298 176.300 -0.468 0.000 1.136 259 R CA 1.265 57.071 56.100 -0.491 0.000 0.959 259 R CB -0.896 29.019 30.300 -0.642 0.000 0.856 259 R HN 0.262 nan 8.270 nan 0.000 0.437 260 C N -0.735 118.212 119.300 -0.589 0.000 2.446 260 C HA 0.045 4.503 4.460 -0.003 0.000 0.277 260 C C 2.744 177.477 174.990 -0.428 0.000 1.275 260 C CA 0.552 59.102 59.018 -0.780 0.000 1.727 260 C CB -1.078 26.133 27.740 -0.882 0.000 2.010 260 C HN 0.591 nan 8.230 nan 0.000 0.486 261 A N 0.777 123.466 122.820 -0.218 0.000 1.933 261 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 261 A C 2.079 179.639 177.584 -0.041 0.000 1.175 261 A CA 2.225 54.246 52.037 -0.027 0.000 0.628 261 A CB -0.483 18.573 19.000 0.095 0.000 0.814 261 A HN 0.614 nan 8.150 nan 0.000 0.444 262 K N 0.195 120.532 120.400 -0.106 0.000 2.002 262 K HA -0.019 4.299 4.320 -0.003 0.000 0.209 262 K C 2.031 178.590 176.600 -0.068 0.000 1.048 262 K CA 1.699 57.936 56.287 -0.082 0.000 0.930 262 K CB -0.554 31.876 32.500 -0.117 0.000 0.714 262 K HN 0.286 nan 8.250 nan 0.000 0.438 263 A N 0.408 123.154 122.820 -0.123 0.000 1.948 263 A HA -0.211 4.107 4.320 -0.003 0.000 0.220 263 A C 2.479 180.077 177.584 0.023 0.000 1.177 263 A CA 1.881 53.870 52.037 -0.081 0.000 0.636 263 A CB -1.248 17.656 19.000 -0.160 0.000 0.815 263 A HN 0.583 nan 8.150 nan 0.000 0.449 264 C N -1.327 118.012 119.300 0.064 0.000 2.442 264 C HA -0.086 4.372 4.460 -0.003 0.000 0.279 264 C C 2.715 177.792 174.990 0.145 0.000 1.237 264 C CA 1.090 60.205 59.018 0.162 0.000 1.722 264 C CB -1.351 26.521 27.740 0.220 0.000 2.056 264 C HN 0.487 nan 8.230 nan 0.000 0.469 265 V N 1.465 121.433 119.914 0.089 0.000 2.380 265 V HA -0.238 3.880 4.120 -0.003 0.000 0.251 265 V C 1.937 178.060 176.094 0.049 0.000 1.063 265 V CA 2.359 64.697 62.300 0.064 0.000 1.055 265 V CB -0.819 31.025 31.823 0.036 0.000 0.657 265 V HN 0.489 nan 8.190 nan 0.000 0.455 266 D N 0.335 120.754 120.400 0.032 0.000 2.178 266 D HA -0.069 4.569 4.640 -0.003 0.000 0.202 266 D C 1.741 178.060 176.300 0.033 0.000 0.974 266 D CA 1.451 55.462 54.000 0.019 0.000 0.841 266 D CB -0.166 40.630 40.800 -0.005 0.000 0.953 266 D HN 0.685 nan 8.370 nan 0.000 0.478 267 I N -3.613 116.993 120.570 0.060 0.000 3.861 267 I HA 0.362 4.530 4.170 -0.003 0.000 0.329 267 I C 0.892 177.073 176.117 0.106 0.000 1.321 267 I CA 0.010 61.355 61.300 0.075 0.000 1.126 267 I CB -0.199 37.848 38.000 0.079 0.000 1.018 267 I HN -0.061 nan 8.210 nan 0.000 0.407 268 G N 1.947 110.805 108.800 0.097 0.000 2.366 268 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.299 268 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.299 268 G C -0.065 174.908 174.900 0.121 0.000 1.020 268 G CA 0.301 45.453 45.100 0.087 0.000 1.026 268 G HN 0.727 nan 8.290 nan 0.000 0.512 269 Y N 0.113 120.434 120.300 0.035 0.000 2.497 269 Y HA 0.453 4.999 4.550 -0.005 0.000 0.334 269 Y C 1.017 176.938 175.900 0.034 0.000 1.199 269 Y CA -0.175 57.949 58.100 0.041 0.000 1.425 269 Y CB 0.597 39.097 38.460 0.066 0.000 1.291 269 Y HN 0.313 nan 8.280 nan 0.000 0.562 270 R N 4.161 124.218 120.500 -0.738 0.000 2.539 270 R HA 0.502 4.840 4.340 -0.003 0.000 0.295 270 R C -0.592 175.342 176.300 -0.609 0.000 1.138 270 R CA 0.346 56.169 56.100 -0.461 0.000 0.936 270 R CB 0.773 30.925 30.300 -0.247 0.000 1.182 270 R HN 1.022 nan 8.270 nan 0.000 0.459 271 G N 1.916 110.496 108.800 -0.368 0.000 2.342 271 G HA2 0.102 4.060 3.960 -0.003 0.000 0.220 271 G HA3 0.102 4.060 3.960 -0.003 0.000 0.220 271 G C -1.265 173.611 174.900 -0.040 0.000 1.243 271 G CA -0.424 44.540 45.100 -0.226 0.000 1.083 271 G HN 0.748 nan 8.290 nan 0.000 0.500 272 A N -0.887 121.953 122.820 0.032 0.000 2.257 272 A HA 1.059 5.377 4.320 -0.003 0.000 0.289 272 A C 0.811 178.582 177.584 0.311 0.000 1.095 272 A CA 0.886 53.015 52.037 0.154 0.000 0.836 272 A CB 1.162 20.208 19.000 0.078 0.000 1.111 272 A HN 2.670 nan 8.150 nan 0.000 0.497 273 G N -1.329 107.613 108.800 0.236 0.000 2.489 273 G HA2 0.559 4.517 3.960 -0.003 0.000 0.291 273 G HA3 0.559 4.517 3.960 -0.003 0.000 0.291 273 G C -1.206 173.683 174.900 -0.018 0.000 1.487 273 G CA -0.182 44.969 45.100 0.085 0.000 0.795 273 G HN 0.950 nan 8.290 nan 0.000 0.513 274 T N 0.349 114.803 114.554 -0.166 0.000 2.916 274 T HA 0.591 4.939 4.350 -0.003 0.000 0.298 274 T C -1.348 173.177 174.700 -0.291 0.000 1.031 274 T CA -0.296 61.754 62.100 -0.084 0.000 0.993 274 T CB 1.367 70.238 68.868 0.004 0.000 1.045 274 T HN 0.342 nan 8.240 nan 0.000 0.454 275 F N 1.846 121.792 119.950 -0.007 0.000 2.411 275 F HA 0.405 4.929 4.527 -0.005 0.000 0.352 275 F C 0.859 176.526 175.800 -0.223 0.000 1.123 275 F CA -0.843 57.089 58.000 -0.113 0.000 1.044 275 F CB 1.233 40.236 39.000 0.005 0.000 1.135 275 F HN 0.464 nan 8.300 nan 0.000 0.461 276 E N 4.172 124.182 120.200 -0.317 0.000 2.081 276 E HA 0.361 4.709 4.350 -0.003 0.000 0.276 276 E C -1.164 175.115 176.600 -0.535 0.000 0.950 276 E CA -0.443 55.755 56.400 -0.336 0.000 0.776 276 E CB 0.997 30.519 29.700 -0.296 0.000 1.094 276 E HN 0.319 nan 8.360 nan 0.000 0.402 277 F N 1.843 121.737 119.950 -0.094 0.000 2.483 277 F HA 0.406 4.931 4.527 -0.005 0.000 0.329 277 F C 0.327 176.151 175.800 0.039 0.000 1.064 277 F CA -0.955 57.086 58.000 0.068 0.000 0.986 277 F CB 0.782 39.995 39.000 0.355 0.000 1.218 277 F HN 0.179 nan 8.300 nan 0.000 0.484 278 L N 1.841 123.258 121.223 0.324 0.000 2.357 278 L HA 0.417 4.755 4.340 -0.003 0.000 0.273 278 L C -1.062 176.079 176.870 0.451 0.000 1.080 278 L CA -0.561 54.437 54.840 0.263 0.000 0.803 278 L CB 1.358 43.484 42.059 0.113 0.000 1.174 278 L HN 0.585 nan 8.230 nan 0.000 0.443 279 F N 3.000 123.011 119.950 0.102 0.000 2.612 279 F HA 0.442 4.968 4.527 -0.001 0.000 0.332 279 F C -0.595 175.164 175.800 -0.069 0.000 1.167 279 F CA -0.246 57.718 58.000 -0.060 0.000 0.970 279 F CB 1.100 39.949 39.000 -0.251 0.000 1.234 279 F HN 0.491 nan 8.300 nan 0.000 0.453 280 E N 5.162 124.986 120.200 -0.627 0.000 2.343 280 E HA 0.270 4.618 4.350 -0.003 0.000 0.278 280 E C -0.716 175.598 176.600 -0.477 0.000 0.910 280 E CA -0.647 55.417 56.400 -0.560 0.000 0.757 280 E CB 1.319 30.859 29.700 -0.266 0.000 1.218 280 E HN 0.719 nan 8.360 nan 0.000 0.435 281 N N 2.218 120.667 118.700 -0.418 0.000 2.708 281 N HA -0.233 4.505 4.740 -0.003 0.000 0.249 281 N C 0.521 175.873 175.510 -0.263 0.000 1.097 281 N CA 1.629 54.525 53.050 -0.255 0.000 0.710 281 N CB -1.476 36.938 38.487 -0.122 0.000 1.032 281 N HN 1.013 nan 8.380 nan 0.000 0.551 282 G N -1.223 107.299 108.800 -0.463 0.000 2.147 282 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.244 282 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.244 282 G C -0.410 174.447 174.900 -0.072 0.000 1.005 282 G CA 0.563 45.565 45.100 -0.165 0.000 0.713 282 G HN 0.483 nan 8.290 nan 0.000 0.515 283 E N -0.912 119.151 120.200 -0.229 0.000 2.266 283 E HA 0.618 4.966 4.350 -0.003 0.000 0.268 283 E C -0.835 175.640 176.600 -0.209 0.000 0.879 283 E CA -0.768 55.523 56.400 -0.181 0.000 0.762 283 E CB 1.571 31.132 29.700 -0.231 0.000 1.199 283 E HN 0.118 nan 8.360 nan 0.000 0.422 284 F N 1.393 121.288 119.950 -0.092 0.000 2.421 284 F HA 0.356 4.883 4.527 -0.001 0.000 0.337 284 F C -0.345 175.354 175.800 -0.169 0.000 1.105 284 F CA -0.562 57.418 58.000 -0.033 0.000 1.049 284 F CB 0.944 39.790 39.000 -0.256 0.000 1.139 284 F HN 0.315 nan 8.300 nan 0.000 0.479 285 Y N 3.699 124.354 120.300 0.591 0.000 2.333 285 Y HA 0.232 4.781 4.550 -0.003 0.000 0.324 285 Y C -0.287 175.944 175.900 0.552 0.000 1.033 285 Y CA -1.357 57.033 58.100 0.483 0.000 1.224 285 Y CB 0.881 39.497 38.460 0.259 0.000 1.120 285 Y HN 0.473 nan 8.280 nan 0.000 0.457 286 F N 3.945 124.221 119.950 0.542 0.000 2.629 286 F HA 0.096 4.621 4.527 -0.004 0.000 0.369 286 F C 0.193 175.999 175.800 0.010 0.000 1.125 286 F CA 0.732 58.742 58.000 0.017 0.000 1.330 286 F CB 0.553 39.551 39.000 -0.004 0.000 1.071 286 F HN 0.541 nan 8.300 nan 0.000 0.595 287 I N 1.484 121.379 120.570 -1.124 0.000 3.650 287 I HA 0.228 4.396 4.170 -0.003 0.000 0.261 287 I C -0.435 174.928 176.117 -1.257 0.000 1.154 287 I CA -0.052 60.760 61.300 -0.812 0.000 1.418 287 I CB 0.275 38.018 38.000 -0.429 0.000 1.539 287 I HN 0.596 nan 8.210 nan 0.000 0.449 288 E N 0.986 120.338 120.200 -1.413 0.000 2.372 288 E HA 0.414 4.762 4.350 -0.003 0.000 0.279 288 E C -1.447 174.862 176.600 -0.485 0.000 0.946 288 E CA -0.597 55.363 56.400 -0.733 0.000 0.769 288 E CB 2.388 31.899 29.700 -0.315 0.000 1.230 288 E HN 0.033 nan 8.360 nan 0.000 0.442 289 M N 3.856 123.404 119.600 -0.086 0.000 2.101 289 M HA 0.415 4.893 4.480 -0.003 0.000 0.340 289 M C -1.330 174.850 176.300 -0.200 0.000 1.057 289 M CA -0.632 54.518 55.300 -0.250 0.000 0.984 289 M CB 0.752 33.131 32.600 -0.369 0.000 1.560 289 M HN 0.378 nan 8.290 nan 0.000 0.435 290 N N 3.430 122.013 118.700 -0.195 0.000 2.422 290 N HA 0.182 4.920 4.740 -0.003 0.000 0.264 290 N C -0.472 175.000 175.510 -0.064 0.000 1.063 290 N CA 0.033 53.030 53.050 -0.089 0.000 0.959 290 N CB 1.270 39.726 38.487 -0.051 0.000 1.087 290 N HN 0.585 nan 8.380 nan 0.000 0.483 291 T N 0.452 115.022 114.554 0.027 0.000 3.471 291 T HA 0.606 4.954 4.350 -0.003 0.000 0.355 291 T C 0.257 175.065 174.700 0.180 0.000 1.775 291 T CA -0.744 61.448 62.100 0.153 0.000 1.305 291 T CB -0.260 68.737 68.868 0.215 0.000 1.171 291 T HN 0.673 nan 8.240 nan 0.000 0.776 292 R N -0.425 120.161 120.500 0.144 0.000 2.975 292 R HA 0.588 4.926 4.340 -0.003 0.000 0.273 292 R C -1.459 174.898 176.300 0.095 0.000 0.971 292 R CA -1.151 55.018 56.100 0.114 0.000 0.836 292 R CB -0.148 30.231 30.300 0.132 0.000 1.460 292 R HN 0.213 nan 8.270 nan 0.000 0.459 293 I N 0.855 121.480 120.570 0.092 0.000 2.720 293 I HA 0.190 4.358 4.170 -0.003 0.000 0.287 293 I C -0.324 175.848 176.117 0.091 0.000 1.090 293 I CA 0.078 61.414 61.300 0.061 0.000 1.384 293 I CB 0.834 38.825 38.000 -0.016 0.000 1.420 293 I HN 0.362 nan 8.210 nan 0.000 0.575 294 Q N 4.146 123.996 119.800 0.084 0.000 2.260 294 Q HA 0.218 4.556 4.340 -0.003 0.000 0.242 294 Q C 0.996 177.061 176.000 0.109 0.000 0.932 294 Q CA -0.304 55.543 55.803 0.073 0.000 0.891 294 Q CB 1.756 30.546 28.738 0.088 0.000 1.222 294 Q HN 0.687 nan 8.270 nan 0.000 0.453 295 V N 1.433 121.287 119.914 -0.099 0.000 2.307 295 V HA -0.213 3.905 4.120 -0.003 0.000 0.245 295 V C 1.617 177.731 176.094 0.033 0.000 1.045 295 V CA 2.040 64.233 62.300 -0.178 0.000 1.024 295 V CB -0.465 31.090 31.823 -0.447 0.000 0.651 295 V HN 0.781 nan 8.190 nan 0.000 0.449 296 E N 1.601 121.800 120.200 -0.002 0.000 2.321 296 E HA -0.141 4.207 4.350 -0.003 0.000 0.189 296 E C 1.623 178.235 176.600 0.019 0.000 1.125 296 E CA 0.172 56.569 56.400 -0.005 0.000 1.005 296 E CB -0.810 28.881 29.700 -0.014 0.000 1.140 296 E HN 0.885 nan 8.360 nan 0.000 0.457 297 H N 1.138 120.218 119.070 0.016 0.000 2.390 297 H HA -0.024 4.530 4.556 -0.004 0.000 0.298 297 H C -0.979 174.366 175.328 0.027 0.000 1.106 297 H CA 1.345 57.412 56.048 0.032 0.000 1.297 297 H CB -1.659 28.132 29.762 0.047 0.000 1.375 297 H HN 0.188 nan 8.280 nan 0.000 0.509 298 P HA -0.105 nan 4.420 nan 0.000 0.221 298 P C 2.260 179.467 177.300 -0.155 0.000 1.150 298 P CA 1.771 64.611 63.100 -0.434 0.000 0.800 298 P CB -0.262 31.196 31.700 -0.404 0.000 0.787 299 V N -3.315 116.545 119.914 -0.091 0.000 2.392 299 V HA -0.242 3.877 4.120 -0.003 0.000 0.249 299 V C 1.861 177.952 176.094 -0.005 0.000 1.059 299 V CA 2.554 64.841 62.300 -0.022 0.000 1.051 299 V CB -2.370 29.448 31.823 -0.008 0.000 0.658 299 V HN 0.062 nan 8.190 nan 0.000 0.455 300 T N -0.167 114.386 114.554 -0.002 0.000 3.055 300 T HA 0.023 4.371 4.350 -0.003 0.000 0.265 300 T C 1.715 176.428 174.700 0.022 0.000 1.111 300 T CA 1.263 63.377 62.100 0.024 0.000 1.118 300 T CB -0.178 68.722 68.868 0.053 0.000 0.909 300 T HN 0.692 nan 8.240 nan 0.000 0.501 301 E N 0.616 120.814 120.200 -0.002 0.000 2.122 301 E HA 0.025 4.373 4.350 -0.003 0.000 0.190 301 E C 1.964 178.550 176.600 -0.023 0.000 0.977 301 E CA 0.668 57.064 56.400 -0.007 0.000 0.820 301 E CB -0.003 29.679 29.700 -0.030 0.000 0.770 301 E HN 0.356 nan 8.360 nan 0.000 0.462 302 M N 0.535 120.124 119.600 -0.018 0.000 2.254 302 M HA -0.045 4.433 4.480 -0.003 0.000 0.265 302 M C 2.496 178.813 176.300 0.028 0.000 1.066 302 M CA 1.159 56.443 55.300 -0.027 0.000 1.123 302 M CB -0.743 31.899 32.600 0.069 0.000 1.388 302 M HN 0.186 nan 8.290 nan 0.000 0.425 303 I N -2.369 118.260 120.570 0.099 0.000 3.030 303 I HA -0.004 4.164 4.170 -0.003 0.000 0.270 303 I C 1.787 177.960 176.117 0.094 0.000 1.211 303 I CA 1.374 62.767 61.300 0.155 0.000 1.479 303 I CB -0.531 37.534 38.000 0.108 0.000 1.105 303 I HN 0.242 nan 8.210 nan 0.000 0.447 304 T N -2.953 111.628 114.554 0.044 0.000 3.004 304 T HA 0.373 4.721 4.350 -0.003 0.000 0.266 304 T C 1.459 176.165 174.700 0.009 0.000 0.986 304 T CA 0.323 62.442 62.100 0.032 0.000 0.902 304 T CB 0.096 68.975 68.868 0.018 0.000 1.118 304 T HN 0.619 nan 8.240 nan 0.000 0.522 305 G N 1.421 110.212 108.800 -0.015 0.000 2.371 305 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.299 305 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.299 305 G C -0.157 174.736 174.900 -0.012 0.000 1.014 305 G CA 0.250 45.332 45.100 -0.030 0.000 1.097 305 G HN 0.814 nan 8.290 nan 0.000 0.512 306 V N 0.374 120.288 119.914 -0.000 0.000 2.409 306 V HA 0.372 4.490 4.120 -0.003 0.000 0.291 306 V C -0.017 176.092 176.094 0.025 0.000 1.020 306 V CA -0.980 61.325 62.300 0.009 0.000 0.848 306 V CB 1.960 33.788 31.823 0.009 0.000 0.990 306 V HN 0.371 nan 8.190 nan 0.000 0.430 307 D N 4.070 124.483 120.400 0.023 0.000 2.402 307 D HA 0.222 4.860 4.640 -0.003 0.000 0.235 307 D C 1.064 177.393 176.300 0.049 0.000 1.226 307 D CA 0.150 54.173 54.000 0.038 0.000 0.918 307 D CB 0.928 41.741 40.800 0.022 0.000 1.043 307 D HN 0.455 nan 8.370 nan 0.000 0.506 308 L N 3.702 124.979 121.223 0.089 0.000 2.042 308 L HA -0.198 4.140 4.340 -0.003 0.000 0.210 308 L C 2.024 178.914 176.870 0.033 0.000 1.076 308 L CA 0.576 55.463 54.840 0.078 0.000 0.749 308 L CB -0.203 41.940 42.059 0.140 0.000 0.893 308 L HN 0.528 nan 8.230 nan 0.000 0.432 309 I N 0.060 120.643 120.570 0.022 0.000 2.179 309 I HA -0.305 3.863 4.170 -0.003 0.000 0.242 309 I C 2.507 178.634 176.117 0.018 0.000 1.088 309 I CA 1.448 62.752 61.300 0.007 0.000 1.357 309 I CB -1.033 36.944 38.000 -0.039 0.000 1.051 309 I HN 0.278 nan 8.210 nan 0.000 0.409 310 K N 0.616 121.023 120.400 0.012 0.000 2.089 310 K HA -0.230 4.088 4.320 -0.003 0.000 0.210 310 K C 2.058 178.655 176.600 -0.004 0.000 1.048 310 K CA 1.551 57.839 56.287 0.002 0.000 0.926 310 K CB 0.109 32.612 32.500 0.005 0.000 0.714 310 K HN 0.215 nan 8.250 nan 0.000 0.448 311 E N 0.357 120.559 120.200 0.002 0.000 2.072 311 E HA -0.150 4.198 4.350 -0.003 0.000 0.190 311 E C 2.085 178.673 176.600 -0.020 0.000 0.982 311 E CA 0.900 57.298 56.400 -0.004 0.000 0.803 311 E CB -0.014 29.690 29.700 0.007 0.000 0.755 311 E HN 0.411 nan 8.360 nan 0.000 0.453 312 Q N 0.430 120.218 119.800 -0.022 0.000 1.998 312 Q HA -0.194 4.144 4.340 -0.003 0.000 0.209 312 Q C 2.505 178.455 176.000 -0.084 0.000 1.002 312 Q CA 1.633 57.397 55.803 -0.064 0.000 0.858 312 Q CB -0.353 28.346 28.738 -0.064 0.000 0.932 312 Q HN 0.239 nan 8.270 nan 0.000 0.416 313 L N 0.122 121.310 121.223 -0.058 0.000 2.043 313 L HA -0.244 4.094 4.340 -0.003 0.000 0.212 313 L C 2.570 179.400 176.870 -0.067 0.000 1.075 313 L CA 1.354 56.153 54.840 -0.068 0.000 0.752 313 L CB -0.520 41.511 42.059 -0.048 0.000 0.891 313 L HN 0.171 nan 8.230 nan 0.000 0.432 314 R N 0.258 120.728 120.500 -0.049 0.000 2.094 314 R HA -0.174 4.164 4.340 -0.003 0.000 0.239 314 R C 2.338 178.610 176.300 -0.046 0.000 1.137 314 R CA 1.815 57.891 56.100 -0.041 0.000 0.943 314 R CB -0.540 29.744 30.300 -0.026 0.000 0.850 314 R HN 0.338 nan 8.270 nan 0.000 0.433 315 I N 0.388 120.927 120.570 -0.052 0.000 2.286 315 I HA -0.238 3.930 4.170 -0.003 0.000 0.248 315 I C 2.634 178.707 176.117 -0.072 0.000 1.115 315 I CA 1.081 62.346 61.300 -0.058 0.000 1.392 315 I CB -0.524 37.438 38.000 -0.064 0.000 1.065 315 I HN 0.234 nan 8.210 nan 0.000 0.418 316 A N 1.089 123.853 122.820 -0.093 0.000 1.908 316 A HA -0.216 4.102 4.320 -0.003 0.000 0.218 316 A C 2.574 180.118 177.584 -0.067 0.000 1.181 316 A CA 2.073 54.050 52.037 -0.100 0.000 0.627 316 A CB -0.822 18.097 19.000 -0.136 0.000 0.818 316 A HN 0.441 nan 8.150 nan 0.000 0.445 317 A N -2.022 120.762 122.820 -0.060 0.000 1.841 317 A HA 0.265 4.583 4.320 -0.003 0.000 0.216 317 A C 2.123 179.687 177.584 -0.033 0.000 1.199 317 A CA 2.636 54.648 52.037 -0.043 0.000 0.621 317 A CB -0.868 18.106 19.000 -0.042 0.000 0.835 317 A HN 1.649 nan 8.150 nan 0.000 0.445 318 G N -3.536 105.245 108.800 -0.032 0.000 3.942 318 G HA2 0.018 3.977 3.960 -0.003 0.000 0.219 318 G HA3 0.018 3.977 3.960 -0.003 0.000 0.219 318 G C -0.136 174.752 174.900 -0.021 0.000 0.869 318 G CA -0.028 45.056 45.100 -0.025 0.000 0.851 318 G HN 0.327 nan 8.290 nan 0.000 0.560 319 Q N 2.364 122.152 119.800 -0.019 0.000 2.263 319 Q HA 0.227 4.565 4.340 -0.003 0.000 0.289 319 Q C -2.119 173.872 176.000 -0.016 0.000 1.061 319 Q CA -0.758 55.036 55.803 -0.014 0.000 0.927 319 Q CB 1.106 29.837 28.738 -0.012 0.000 1.154 319 Q HN 0.327 nan 8.270 nan 0.000 0.378 320 P HA -0.003 nan 4.420 nan 0.000 0.271 320 P C 0.055 177.349 177.300 -0.010 0.000 1.244 320 P CA -0.258 62.836 63.100 -0.010 0.000 0.793 320 P CB 0.614 32.310 31.700 -0.007 0.000 0.984 321 L N 1.105 122.323 121.223 -0.007 0.000 2.660 321 L HA -0.089 4.249 4.340 -0.003 0.000 0.272 321 L C 1.789 178.653 176.870 -0.011 0.000 1.194 321 L CA 0.261 55.096 54.840 -0.008 0.000 0.945 321 L CB -0.357 41.700 42.059 -0.005 0.000 1.212 321 L HN 0.459 nan 8.230 nan 0.000 0.490 322 S N 3.563 119.256 115.700 -0.012 0.000 2.507 322 S HA 0.072 4.540 4.470 -0.003 0.000 0.235 322 S C 0.597 175.187 174.600 -0.017 0.000 0.988 322 S CA 0.284 58.477 58.200 -0.012 0.000 0.944 322 S CB -0.026 63.169 63.200 -0.009 0.000 0.762 322 S HN 0.405 nan 8.310 nan 0.000 0.526 323 I N 1.999 122.554 120.570 -0.024 0.000 2.466 323 I HA 0.399 4.567 4.170 -0.003 0.000 0.289 323 I C -0.371 175.715 176.117 -0.053 0.000 1.026 323 I CA -0.803 60.473 61.300 -0.040 0.000 1.078 323 I CB 1.924 39.896 38.000 -0.047 0.000 1.249 323 I HN 0.078 nan 8.210 nan 0.000 0.429 324 K N 4.077 124.441 120.400 -0.061 0.000 2.172 324 K HA 0.197 4.515 4.320 -0.003 0.000 0.276 324 K C 0.776 177.303 176.600 -0.122 0.000 1.013 324 K CA -0.567 55.679 56.287 -0.070 0.000 0.913 324 K CB 1.432 33.903 32.500 -0.049 0.000 1.055 324 K HN 0.314 nan 8.250 nan 0.000 0.461 325 Q N 2.601 122.317 119.800 -0.140 0.000 2.242 325 Q HA -0.263 4.075 4.340 -0.003 0.000 0.211 325 Q C 1.177 177.020 176.000 -0.262 0.000 0.992 325 Q CA 2.344 58.002 55.803 -0.242 0.000 0.889 325 Q CB -0.088 28.512 28.738 -0.230 0.000 0.913 325 Q HN 0.719 nan 8.270 nan 0.000 0.422 326 E N -0.994 119.102 120.200 -0.173 0.000 2.482 326 E HA -0.085 4.264 4.350 -0.003 0.000 0.196 326 E C 1.307 177.760 176.600 -0.244 0.000 1.047 326 E CA 1.072 57.375 56.400 -0.161 0.000 0.869 326 E CB -0.057 29.610 29.700 -0.055 0.000 0.836 326 E HN 0.530 nan 8.360 nan 0.000 0.520 327 E N 0.612 120.667 120.200 -0.242 0.000 2.318 327 E HA 0.038 4.386 4.350 -0.003 0.000 0.193 327 E C -0.153 176.156 176.600 -0.484 0.000 0.998 327 E CA 0.175 56.430 56.400 -0.241 0.000 0.859 327 E CB 0.481 30.125 29.700 -0.093 0.000 0.812 327 E HN 0.071 nan 8.360 nan 0.000 0.492 328 V N 2.707 122.343 119.914 -0.463 0.000 2.425 328 V HA -0.037 4.082 4.120 -0.003 0.000 0.276 328 V C -0.463 175.337 176.094 -0.491 0.000 1.017 328 V CA 0.730 62.809 62.300 -0.368 0.000 1.062 328 V CB -0.612 31.020 31.823 -0.318 0.000 0.997 328 V HN 0.199 nan 8.190 nan 0.000 0.476 329 H N 2.215 121.267 119.070 -0.030 0.000 2.547 329 H HA 0.507 5.062 4.556 -0.003 0.000 0.342 329 H C -0.533 174.803 175.328 0.013 0.000 1.048 329 H CA -0.829 55.214 56.048 -0.007 0.000 1.204 329 H CB 1.910 31.673 29.762 0.001 0.000 1.493 329 H HN 0.437 nan 8.280 nan 0.000 0.511 330 V N 5.094 125.102 119.914 0.157 0.000 2.389 330 V HA 0.279 4.397 4.120 -0.003 0.000 0.264 330 V C 0.103 176.274 176.094 0.127 0.000 1.049 330 V CA -0.249 62.119 62.300 0.114 0.000 0.932 330 V CB 0.086 31.963 31.823 0.089 0.000 1.011 330 V HN 0.716 nan 8.190 nan 0.000 0.475 331 R N 3.772 124.360 120.500 0.146 0.000 2.480 331 R HA 0.711 5.049 4.340 -0.003 0.000 0.306 331 R C 0.639 177.090 176.300 0.252 0.000 0.958 331 R CA 0.019 56.222 56.100 0.173 0.000 0.861 331 R CB 1.930 32.332 30.300 0.170 0.000 1.171 331 R HN 0.946 nan 8.270 nan 0.000 0.445 332 G N 1.419 110.327 108.800 0.179 0.000 2.562 332 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.250 332 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.250 332 G C -1.016 173.942 174.900 0.098 0.000 1.269 332 G CA -0.031 45.115 45.100 0.077 0.000 0.919 332 G HN 0.733 nan 8.290 nan 0.000 0.574 333 H N -0.717 118.260 119.070 -0.153 0.000 3.012 333 H HA 0.740 5.295 4.556 -0.003 0.000 0.367 333 H C -0.121 175.180 175.328 -0.045 0.000 1.211 333 H CA 0.578 56.583 56.048 -0.073 0.000 1.139 333 H CB 1.761 31.463 29.762 -0.101 0.000 1.838 333 H HN 1.542 nan 8.280 nan 0.000 0.550 334 A N 2.729 125.465 122.820 -0.139 0.000 2.455 334 A HA 0.644 4.962 4.320 -0.003 0.000 0.300 334 A C -1.627 175.973 177.584 0.028 0.000 1.040 334 A CA -0.527 51.530 52.037 0.033 0.000 0.697 334 A CB 1.283 20.335 19.000 0.087 0.000 1.265 334 A HN 0.414 nan 8.150 nan 0.000 0.407 335 V N 1.483 121.469 119.914 0.120 0.000 2.604 335 V HA 0.590 4.708 4.120 -0.003 0.000 0.305 335 V C -0.133 176.034 176.094 0.121 0.000 1.043 335 V CA -0.524 61.866 62.300 0.149 0.000 0.888 335 V CB 1.791 33.747 31.823 0.221 0.000 0.995 335 V HN 0.980 nan 8.190 nan 0.000 0.429 336 E N 2.234 122.494 120.200 0.101 0.000 2.212 336 E HA 0.605 4.953 4.350 -0.003 0.000 0.268 336 E C -1.703 174.939 176.600 0.069 0.000 0.902 336 E CA -0.436 56.008 56.400 0.073 0.000 0.779 336 E CB 1.856 31.575 29.700 0.032 0.000 1.172 336 E HN 0.766 nan 8.360 nan 0.000 0.409 337 C N 4.046 123.391 119.300 0.075 0.000 2.364 337 C HA 0.476 4.934 4.460 -0.003 0.000 0.324 337 C C -0.155 174.878 174.990 0.071 0.000 1.234 337 C CA -0.803 58.255 59.018 0.066 0.000 1.417 337 C CB 0.597 28.392 27.740 0.091 0.000 2.101 337 C HN 0.706 nan 8.230 nan 0.000 0.466 338 R N 2.894 123.420 120.500 0.044 0.000 2.340 338 R HA 0.456 4.794 4.340 -0.003 0.000 0.300 338 R C -0.511 175.838 176.300 0.081 0.000 1.069 338 R CA -0.201 55.924 56.100 0.042 0.000 0.984 338 R CB 0.584 30.893 30.300 0.015 0.000 1.003 338 R HN 0.545 nan 8.270 nan 0.000 0.459 339 I N 3.144 123.776 120.570 0.103 0.000 2.321 339 I HA 0.228 4.396 4.170 -0.003 0.000 0.291 339 I C -0.118 176.072 176.117 0.121 0.000 0.998 339 I CA -0.525 60.866 61.300 0.151 0.000 1.227 339 I CB 1.113 39.279 38.000 0.277 0.000 1.368 339 I HN 0.547 nan 8.210 nan 0.000 0.466 340 N N 4.001 122.773 118.700 0.120 0.000 2.399 340 N HA 0.475 5.213 4.740 -0.003 0.000 0.280 340 N C -0.112 175.464 175.510 0.109 0.000 1.008 340 N CA -0.562 52.554 53.050 0.111 0.000 0.894 340 N CB 2.089 40.641 38.487 0.109 0.000 1.273 340 N HN 0.725 nan 8.380 nan 0.000 0.486 341 A N 3.057 125.944 122.820 0.111 0.000 2.898 341 A HA 0.055 4.373 4.320 -0.003 0.000 0.288 341 A C 0.165 177.797 177.584 0.079 0.000 1.771 341 A CA 0.569 52.664 52.037 0.097 0.000 1.383 341 A CB -0.791 18.275 19.000 0.110 0.000 1.028 341 A HN 0.819 nan 8.150 nan 0.000 0.595 342 E N 0.928 121.168 120.200 0.066 0.000 2.416 342 E HA 0.274 4.622 4.350 -0.003 0.000 0.280 342 E C -1.635 174.965 176.600 0.001 0.000 1.055 342 E CA -1.017 55.414 56.400 0.051 0.000 0.825 342 E CB 0.600 30.359 29.700 0.099 0.000 1.312 342 E HN 0.209 nan 8.360 nan 0.000 0.452 343 D N 1.529 121.897 120.400 -0.052 0.000 2.390 343 D HA 0.091 4.730 4.640 -0.003 0.000 0.249 343 D C -1.386 174.729 176.300 -0.307 0.000 1.144 343 D CA -1.756 52.154 54.000 -0.152 0.000 0.880 343 D CB 1.427 42.121 40.800 -0.176 0.000 1.182 343 D HN 0.236 nan 8.370 nan 0.000 0.451 344 P HA 0.001 nan 4.420 nan 0.000 0.242 344 P C 0.405 177.274 177.300 -0.718 0.000 1.197 344 P CA 0.631 63.516 63.100 -0.358 0.000 0.765 344 P CB 0.633 32.258 31.700 -0.125 0.000 0.936 345 N N -0.785 117.470 118.700 -0.742 0.000 2.820 345 N HA -0.010 4.729 4.740 -0.003 0.000 0.236 345 N C 1.286 176.431 175.510 -0.608 0.000 1.023 345 N CA 0.918 53.611 53.050 -0.594 0.000 1.062 345 N CB 0.302 38.640 38.487 -0.248 0.000 1.582 345 N HN 0.011 nan 8.380 nan 0.000 0.485 346 T N -1.379 112.951 114.554 -0.373 0.000 3.129 346 T HA 0.129 4.477 4.350 -0.003 0.000 0.251 346 T C 0.306 174.999 174.700 -0.011 0.000 1.117 346 T CA -0.167 61.859 62.100 -0.124 0.000 1.034 346 T CB -0.819 68.016 68.868 -0.054 0.000 0.968 346 T HN 0.262 nan 8.240 nan 0.000 0.526 347 F N 0.353 120.310 119.950 0.011 0.000 3.056 347 F HA -0.175 4.350 4.527 -0.003 0.000 0.266 347 F C 0.268 176.077 175.800 0.015 0.000 0.957 347 F CA 0.046 58.055 58.000 0.014 0.000 0.894 347 F CB -2.103 36.906 39.000 0.014 0.000 0.832 347 F HN 0.320 nan 8.300 nan 0.000 0.745 348 L N 0.995 122.259 121.223 0.068 0.000 2.309 348 L HA 0.472 4.810 4.340 -0.003 0.000 0.282 348 L C -1.841 175.050 176.870 0.034 0.000 1.036 348 L CA -2.085 52.785 54.840 0.050 0.000 0.806 348 L CB 1.231 43.301 42.059 0.019 0.000 1.220 348 L HN -0.299 nan 8.230 nan 0.000 0.429 349 P HA -0.044 nan 4.420 nan 0.000 0.267 349 P C -0.506 176.803 177.300 0.014 0.000 1.200 349 P CA 0.050 63.170 63.100 0.034 0.000 0.772 349 P CB 0.655 32.369 31.700 0.023 0.000 0.855 350 S N 2.176 117.889 115.700 0.021 0.000 2.204 350 S HA 0.328 4.796 4.470 -0.003 0.000 0.178 350 S C -2.313 172.295 174.600 0.013 0.000 1.493 350 S CA -1.657 56.549 58.200 0.010 0.000 1.266 350 S CB -0.410 62.797 63.200 0.011 0.000 1.232 350 S HN 0.222 nan 8.310 nan 0.000 0.406 351 P HA 0.503 nan 4.420 nan 0.000 0.274 351 P C 0.711 177.995 177.300 -0.027 0.000 1.264 351 P CA 0.623 63.713 63.100 -0.016 0.000 0.795 351 P CB 0.142 31.803 31.700 -0.065 0.000 1.064 352 G N -0.825 107.947 108.800 -0.046 0.000 2.409 352 G HA2 0.012 3.970 3.960 -0.003 0.000 0.421 352 G HA3 0.012 3.970 3.960 -0.003 0.000 0.421 352 G C -1.249 173.618 174.900 -0.056 0.000 1.259 352 G CA -0.224 44.845 45.100 -0.052 0.000 1.011 352 G HN 0.888 nan 8.290 nan 0.000 0.497 353 K N -0.330 120.041 120.400 -0.048 0.000 2.206 353 K HA 0.733 5.051 4.320 -0.003 0.000 0.264 353 K C -0.052 176.545 176.600 -0.006 0.000 0.967 353 K CA -1.016 55.238 56.287 -0.054 0.000 0.844 353 K CB 1.537 33.996 32.500 -0.070 0.000 1.099 353 K HN 0.532 nan 8.250 nan 0.000 0.441 354 I N 4.084 124.662 120.570 0.014 0.000 2.533 354 I HA -0.042 4.126 4.170 -0.003 0.000 0.284 354 I C 1.386 177.539 176.117 0.059 0.000 1.109 354 I CA -0.116 61.218 61.300 0.056 0.000 1.412 354 I CB 1.315 39.359 38.000 0.074 0.000 1.396 354 I HN 0.972 nan 8.210 nan 0.000 0.543 355 T N 2.590 117.187 114.554 0.073 0.000 3.046 355 T HA 0.115 4.463 4.350 -0.003 0.000 0.242 355 T C 0.943 175.700 174.700 0.095 0.000 1.018 355 T CA -0.058 62.083 62.100 0.069 0.000 1.131 355 T CB 0.204 69.100 68.868 0.047 0.000 0.904 355 T HN 0.501 nan 8.240 nan 0.000 0.459 356 R N 0.296 120.862 120.500 0.109 0.000 2.371 356 R HA 0.565 4.903 4.340 -0.003 0.000 0.312 356 R C -2.034 174.378 176.300 0.186 0.000 0.980 356 R CA -0.942 55.229 56.100 0.119 0.000 0.867 356 R CB 0.749 31.087 30.300 0.062 0.000 1.163 356 R HN 0.378 nan 8.270 nan 0.000 0.492 357 F N 3.780 123.767 119.950 0.062 0.000 2.444 357 F HA 0.373 4.898 4.527 -0.004 0.000 0.342 357 F C -1.046 174.804 175.800 0.084 0.000 1.121 357 F CA -0.636 57.398 58.000 0.058 0.000 0.997 357 F CB 1.100 40.139 39.000 0.065 0.000 1.130 357 F HN 0.621 nan 8.300 nan 0.000 0.454 358 H N 4.547 123.050 119.070 -0.945 0.000 2.840 358 H HA 0.683 5.238 4.556 -0.003 0.000 0.340 358 H C -1.425 173.218 175.328 -1.140 0.000 1.004 358 H CA -0.510 55.032 56.048 -0.845 0.000 1.288 358 H CB 1.475 31.002 29.762 -0.393 0.000 1.607 358 H HN 0.863 nan 8.280 nan 0.000 0.522 359 A N 6.054 127.991 122.820 -1.472 0.000 2.304 359 A HA 0.533 4.851 4.320 -0.003 0.000 0.301 359 A C -2.373 174.696 177.584 -0.858 0.000 1.132 359 A CA -1.536 49.769 52.037 -1.221 0.000 0.819 359 A CB 0.148 18.539 19.000 -1.015 0.000 1.094 359 A HN 0.656 nan 8.150 nan 0.000 0.492 360 P HA 0.521 nan 4.420 nan 0.000 0.274 360 P C 0.177 177.358 177.300 -0.199 0.000 1.256 360 P CA 0.135 63.057 63.100 -0.296 0.000 0.795 360 P CB 1.261 32.837 31.700 -0.206 0.000 1.038 361 G N -2.587 106.165 108.800 -0.081 0.000 2.682 361 G HA2 0.622 4.580 3.960 -0.003 0.000 0.303 361 G HA3 0.622 4.580 3.960 -0.003 0.000 0.303 361 G C -0.458 174.459 174.900 0.028 0.000 1.341 361 G CA -0.014 45.071 45.100 -0.026 0.000 0.784 361 G HN 0.811 nan 8.290 nan 0.000 0.497 362 G N -1.403 107.423 108.800 0.044 0.000 2.627 362 G HA2 0.240 4.198 3.960 -0.003 0.000 0.214 362 G HA3 0.240 4.198 3.960 -0.003 0.000 0.214 362 G C -0.247 174.731 174.900 0.130 0.000 1.331 362 G CA -0.106 45.049 45.100 0.091 0.000 0.891 362 G HN 1.610 nan 8.290 nan 0.000 0.539 363 F N 2.281 122.260 119.950 0.047 0.000 2.541 363 F HA 0.412 4.937 4.527 -0.003 0.000 0.378 363 F C 1.470 177.327 175.800 0.096 0.000 1.068 363 F CA 1.563 59.602 58.000 0.065 0.000 1.199 363 F CB 0.366 39.404 39.000 0.063 0.000 1.091 363 F HN 2.105 nan 8.300 nan 0.000 0.555 364 G N 4.106 112.928 108.800 0.036 0.000 2.182 364 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.248 364 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.248 364 G C -0.969 174.039 174.900 0.180 0.000 1.042 364 G CA -0.003 45.218 45.100 0.202 0.000 0.775 364 G HN 0.759 nan 8.290 nan 0.000 0.501 365 V N 0.214 120.187 119.914 0.098 0.000 2.531 365 V HA 0.780 4.898 4.120 -0.003 0.000 0.301 365 V C 0.342 176.492 176.094 0.092 0.000 1.034 365 V CA -0.777 61.588 62.300 0.107 0.000 0.865 365 V CB 1.887 33.765 31.823 0.093 0.000 0.995 365 V HN 0.539 nan 8.190 nan 0.000 0.424 366 R N 4.312 124.891 120.500 0.131 0.000 2.575 366 R HA 0.424 4.763 4.340 -0.003 0.000 0.293 366 R C -1.901 174.547 176.300 0.247 0.000 0.983 366 R CA -0.637 55.542 56.100 0.133 0.000 0.887 366 R CB 1.924 32.261 30.300 0.063 0.000 1.184 366 R HN 0.823 nan 8.270 nan 0.000 0.445 367 W N 6.325 127.630 121.300 0.008 0.000 2.463 367 W HA 0.331 4.989 4.660 -0.003 0.000 0.316 367 W C -1.305 175.228 176.519 0.024 0.000 1.004 367 W CA -0.599 56.761 57.345 0.025 0.000 1.309 367 W CB 1.745 31.227 29.460 0.037 0.000 1.288 367 W HN 0.527 nan 8.180 nan 0.000 0.423 368 E N 4.473 124.359 120.200 -0.522 0.000 2.028 368 E HA 0.262 4.610 4.350 -0.003 0.000 0.266 368 E C -0.785 175.300 176.600 -0.859 0.000 0.962 368 E CA -0.026 56.063 56.400 -0.519 0.000 0.784 368 E CB 1.839 31.379 29.700 -0.266 0.000 1.114 368 E HN 0.304 nan 8.360 nan 0.000 0.414 369 S N 1.678 116.872 115.700 -0.843 0.000 2.547 369 S HA 0.231 4.699 4.470 -0.003 0.000 0.270 369 S C -0.096 174.277 174.600 -0.378 0.000 1.150 369 S CA -0.698 57.072 58.200 -0.716 0.000 0.850 369 S CB 0.701 63.322 63.200 -0.966 0.000 1.118 369 S HN 0.610 nan 8.310 nan 0.000 0.461 370 H N 3.013 121.928 119.070 -0.259 0.000 2.542 370 H HA 0.365 4.919 4.556 -0.004 0.000 0.283 370 H C 0.688 175.860 175.328 -0.260 0.000 1.059 370 H CA -0.217 55.717 56.048 -0.190 0.000 1.162 370 H CB -0.496 29.163 29.762 -0.170 0.000 1.539 370 H HN 0.617 nan 8.280 nan 0.000 0.543 371 I N -0.496 119.663 120.570 -0.685 0.000 2.677 371 I HA 0.544 4.712 4.170 -0.003 0.000 0.305 371 I C -1.075 174.746 176.117 -0.492 0.000 0.988 371 I CA -1.306 59.520 61.300 -0.789 0.000 1.260 371 I CB 1.475 38.980 38.000 -0.825 0.000 1.410 371 I HN -0.032 nan 8.210 nan 0.000 0.523 372 Y N 2.455 122.449 120.300 -0.509 0.000 2.624 372 Y HA 0.723 5.271 4.550 -0.003 0.000 0.334 372 Y C -0.641 175.259 175.900 0.001 0.000 1.155 372 Y CA -1.727 56.235 58.100 -0.230 0.000 1.046 372 Y CB 0.478 38.911 38.460 -0.044 0.000 1.316 372 Y HN 0.811 nan 8.280 nan 0.000 0.457 373 A N 1.371 124.358 122.820 0.279 0.000 2.496 373 A HA 0.469 4.787 4.320 -0.003 0.000 0.278 373 A C 1.297 178.980 177.584 0.164 0.000 1.137 373 A CA 1.071 53.249 52.037 0.235 0.000 0.805 373 A CB -1.607 17.553 19.000 0.268 0.000 1.077 373 A HN 2.256 nan 8.150 nan 0.000 0.513 374 G N 1.091 109.927 108.800 0.060 0.000 2.205 374 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.180 374 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.180 374 G C 0.035 174.893 174.900 -0.070 0.000 1.004 374 G CA 0.087 45.207 45.100 0.034 0.000 0.670 374 G HN 1.275 nan 8.290 nan 0.000 0.496 375 Y N 2.437 122.497 120.300 -0.399 0.000 2.319 375 Y HA 0.584 5.133 4.550 -0.003 0.000 0.328 375 Y C 0.285 176.056 175.900 -0.216 0.000 1.133 375 Y CA 0.421 58.219 58.100 -0.503 0.000 1.265 375 Y CB 1.270 39.149 38.460 -0.968 0.000 1.218 375 Y HN 0.031 nan 8.280 nan 0.000 0.508 376 T N 6.675 120.728 114.554 -0.835 0.000 2.733 376 T HA 0.293 4.641 4.350 -0.003 0.000 0.294 376 T C -0.743 173.479 174.700 -0.797 0.000 0.956 376 T CA -0.565 61.175 62.100 -0.600 0.000 0.987 376 T CB 0.323 68.987 68.868 -0.341 0.000 0.920 376 T HN 0.468 nan 8.240 nan 0.000 0.470 377 V N 8.512 128.247 119.914 -0.298 0.000 2.405 377 V HA 0.213 4.331 4.120 -0.003 0.000 0.264 377 V C -1.574 174.507 176.094 -0.022 0.000 1.048 377 V CA -1.627 60.668 62.300 -0.009 0.000 0.966 377 V CB 0.165 32.074 31.823 0.143 0.000 1.015 377 V HN 0.699 nan 8.190 nan 0.000 0.477 378 P HA 0.242 nan 4.420 nan 0.000 0.274 378 P C -2.157 175.054 177.300 -0.148 0.000 1.256 378 P CA -1.531 61.550 63.100 -0.031 0.000 0.795 378 P CB 0.523 32.351 31.700 0.213 0.000 1.038 379 P HA -0.071 nan 4.420 nan 0.000 0.222 379 P C 1.355 178.439 177.300 -0.360 0.000 1.157 379 P CA 1.306 64.174 63.100 -0.387 0.000 0.816 379 P CB -0.276 31.123 31.700 -0.501 0.000 0.813 380 Y N -0.337 119.790 120.300 -0.289 0.000 2.139 380 Y HA -0.198 4.350 4.550 -0.003 0.000 0.282 380 Y C 1.458 177.114 175.900 -0.407 0.000 1.179 380 Y CA 0.924 58.721 58.100 -0.505 0.000 1.161 380 Y CB -1.672 36.191 38.460 -0.994 0.000 0.970 380 Y HN -0.033 nan 8.280 nan 0.000 0.511 381 Y N -0.119 120.350 120.300 0.282 0.000 2.545 381 Y HA 0.141 4.689 4.550 -0.003 0.000 0.324 381 Y C 0.762 176.756 175.900 0.155 0.000 1.220 381 Y CA -1.869 56.379 58.100 0.245 0.000 1.290 381 Y CB 0.181 38.801 38.460 0.267 0.000 1.355 381 Y HN -0.083 nan 8.280 nan 0.000 0.516 382 D N 0.177 120.761 120.400 0.307 0.000 2.370 382 D HA -0.108 4.530 4.640 -0.003 0.000 0.235 382 D C 0.860 177.260 176.300 0.166 0.000 1.228 382 D CA 0.767 54.869 54.000 0.171 0.000 0.884 382 D CB 0.959 41.824 40.800 0.109 0.000 1.201 382 D HN 0.680 nan 8.370 nan 0.000 0.456 383 S N 2.063 117.836 115.700 0.122 0.000 2.603 383 S HA -0.013 4.455 4.470 -0.003 0.000 0.220 383 S C 1.115 175.791 174.600 0.127 0.000 0.967 383 S CA -0.362 57.910 58.200 0.121 0.000 0.920 383 S CB -0.137 63.123 63.200 0.100 0.000 0.773 383 S HN 0.546 nan 8.310 nan 0.000 0.529 384 M N 2.885 122.562 119.600 0.128 0.000 2.120 384 M HA 0.369 4.847 4.480 -0.003 0.000 0.354 384 M C 0.620 177.014 176.300 0.157 0.000 1.287 384 M CA -0.369 55.002 55.300 0.117 0.000 1.103 384 M CB 0.706 33.359 32.600 0.089 0.000 1.623 384 M HN 0.422 nan 8.290 nan 0.000 0.471 385 I N 1.332 121.968 120.570 0.109 0.000 3.854 385 I HA 0.564 4.732 4.170 -0.003 0.000 0.312 385 I C 0.590 176.599 176.117 -0.179 0.000 1.273 385 I CA -0.132 61.186 61.300 0.031 0.000 1.298 385 I CB 0.288 38.303 38.000 0.025 0.000 1.071 385 I HN 0.668 nan 8.210 nan 0.000 0.428 386 G N 1.166 109.886 108.800 -0.133 0.000 2.368 386 G HA2 0.429 4.387 3.960 -0.003 0.000 0.293 386 G HA3 0.429 4.387 3.960 -0.003 0.000 0.293 386 G C -1.930 172.806 174.900 -0.273 0.000 1.467 386 G CA -0.870 43.996 45.100 -0.390 0.000 0.804 386 G HN 0.052 nan 8.290 nan 0.000 0.535 387 K N -0.347 119.820 120.400 -0.388 0.000 2.378 387 K HA 0.630 4.948 4.320 -0.003 0.000 0.252 387 K C -1.469 175.075 176.600 -0.093 0.000 0.931 387 K CA -0.849 55.347 56.287 -0.150 0.000 0.794 387 K CB 2.805 35.244 32.500 -0.100 0.000 1.181 387 K HN 0.320 nan 8.250 nan 0.000 0.425 388 L N 4.293 125.605 121.223 0.148 0.000 2.305 388 L HA 0.532 4.870 4.340 -0.003 0.000 0.284 388 L C -1.553 175.420 176.870 0.171 0.000 1.013 388 L CA -0.523 54.500 54.840 0.305 0.000 0.819 388 L CB 1.001 43.316 42.059 0.428 0.000 1.227 388 L HN 0.509 nan 8.230 nan 0.000 0.417 389 I N 4.529 125.189 120.570 0.150 0.000 2.509 389 I HA 0.525 4.693 4.170 -0.003 0.000 0.293 389 I C -0.769 175.432 176.117 0.140 0.000 1.020 389 I CA -0.128 61.239 61.300 0.112 0.000 1.088 389 I CB 1.882 39.915 38.000 0.055 0.000 1.267 389 I HN 0.491 nan 8.210 nan 0.000 0.430 390 C N 4.774 124.164 119.300 0.149 0.000 2.482 390 C HA 0.498 4.956 4.460 -0.003 0.000 0.317 390 C C -0.579 174.534 174.990 0.204 0.000 1.197 390 C CA -0.898 58.225 59.018 0.174 0.000 1.432 390 C CB 0.905 28.736 27.740 0.152 0.000 2.062 390 C HN 0.709 nan 8.230 nan 0.000 0.471 391 Y N 1.785 122.150 120.300 0.109 0.000 2.420 391 Y HA 0.787 5.336 4.550 -0.003 0.000 0.334 391 Y C 0.299 176.296 175.900 0.162 0.000 1.094 391 Y CA 0.421 58.592 58.100 0.119 0.000 1.126 391 Y CB 1.473 39.988 38.460 0.091 0.000 1.217 391 Y HN 0.859 nan 8.280 nan 0.000 0.462 392 G N 3.045 111.388 108.800 -0.761 0.000 2.623 392 G HA2 0.176 4.134 3.960 -0.003 0.000 0.290 392 G HA3 0.176 4.134 3.960 -0.003 0.000 0.290 392 G C -0.470 174.011 174.900 -0.699 0.000 1.437 392 G CA -0.310 44.472 45.100 -0.529 0.000 0.798 392 G HN 0.716 nan 8.290 nan 0.000 0.488 393 E N -0.573 119.437 120.200 -0.316 0.000 2.118 393 E HA -0.156 4.192 4.350 -0.003 0.000 0.195 393 E C 0.689 177.214 176.600 -0.126 0.000 0.992 393 E CA 1.530 57.833 56.400 -0.162 0.000 0.804 393 E CB -0.321 29.342 29.700 -0.060 0.000 0.741 393 E HN 0.495 nan 8.360 nan 0.000 0.458 394 N N -1.195 117.424 118.700 -0.136 0.000 2.697 394 N HA 0.174 4.912 4.740 -0.003 0.000 0.272 394 N C 0.110 175.487 175.510 -0.221 0.000 1.381 394 N CA -0.840 52.126 53.050 -0.140 0.000 0.797 394 N CB 1.158 39.568 38.487 -0.129 0.000 1.523 394 N HN -0.115 nan 8.380 nan 0.000 0.518 395 R N -0.363 119.854 120.500 -0.472 0.000 2.096 395 R HA -0.181 4.157 4.340 -0.003 0.000 0.240 395 R C 0.349 176.471 176.300 -0.296 0.000 1.139 395 R CA 2.182 57.866 56.100 -0.694 0.000 0.952 395 R CB -0.482 29.272 30.300 -0.910 0.000 0.854 395 R HN 0.651 nan 8.270 nan 0.000 0.436 396 D N -0.223 120.043 120.400 -0.223 0.000 2.108 396 D HA -0.182 4.456 4.640 -0.003 0.000 0.190 396 D C 1.969 178.219 176.300 -0.083 0.000 0.995 396 D CA 1.854 55.776 54.000 -0.130 0.000 0.834 396 D CB -0.529 40.210 40.800 -0.102 0.000 0.967 396 D HN 0.133 nan 8.370 nan 0.000 0.446 397 V N 1.591 121.453 119.914 -0.086 0.000 2.332 397 V HA -0.258 3.860 4.120 -0.003 0.000 0.248 397 V C 2.550 178.628 176.094 -0.027 0.000 1.055 397 V CA 1.839 64.106 62.300 -0.056 0.000 1.038 397 V CB -0.993 30.787 31.823 -0.072 0.000 0.651 397 V HN 0.206 nan 8.190 nan 0.000 0.450 398 A N 0.512 123.309 122.820 -0.038 0.000 1.859 398 A HA -0.239 4.079 4.320 -0.003 0.000 0.217 398 A C 2.184 179.809 177.584 0.069 0.000 1.198 398 A CA 2.386 54.439 52.037 0.027 0.000 0.629 398 A CB -0.676 18.371 19.000 0.079 0.000 0.830 398 A HN 0.511 nan 8.150 nan 0.000 0.446 399 I N -0.157 120.445 120.570 0.053 0.000 2.151 399 I HA -0.330 3.838 4.170 -0.003 0.000 0.243 399 I C 2.874 179.042 176.117 0.085 0.000 1.080 399 I CA 1.372 62.732 61.300 0.100 0.000 1.339 399 I CB -0.450 37.591 38.000 0.069 0.000 1.039 399 I HN 0.362 nan 8.210 nan 0.000 0.409 400 A N 0.280 123.127 122.820 0.044 0.000 2.067 400 A HA -0.186 4.132 4.320 -0.003 0.000 0.219 400 A C 2.414 180.028 177.584 0.049 0.000 1.158 400 A CA 1.415 53.476 52.037 0.040 0.000 0.661 400 A CB -0.578 18.432 19.000 0.016 0.000 0.801 400 A HN 0.383 nan 8.150 nan 0.000 0.452 401 R N -1.496 119.039 120.500 0.060 0.000 2.080 401 R HA 0.013 4.351 4.340 -0.003 0.000 0.222 401 R C 2.093 178.445 176.300 0.086 0.000 1.107 401 R CA 1.429 57.575 56.100 0.076 0.000 0.980 401 R CB -0.264 30.094 30.300 0.095 0.000 0.879 401 R HN 0.453 nan 8.270 nan 0.000 0.439 402 M N 1.222 120.882 119.600 0.099 0.000 2.132 402 M HA -0.116 4.362 4.480 -0.003 0.000 0.263 402 M C 1.940 178.290 176.300 0.084 0.000 1.065 402 M CA 1.788 57.151 55.300 0.105 0.000 1.122 402 M CB -0.149 32.530 32.600 0.132 0.000 1.365 402 M HN -0.037 nan 8.290 nan 0.000 0.411 403 K N -0.308 120.142 120.400 0.083 0.000 2.113 403 K HA -0.201 4.117 4.320 -0.003 0.000 0.208 403 K C 1.393 178.021 176.600 0.046 0.000 1.047 403 K CA 2.153 58.479 56.287 0.065 0.000 0.928 403 K CB -0.228 32.311 32.500 0.064 0.000 0.716 403 K HN 0.667 nan 8.250 nan 0.000 0.446 404 N N -0.798 117.928 118.700 0.044 0.000 2.402 404 N HA 0.016 4.754 4.740 -0.003 0.000 0.174 404 N C 1.676 177.199 175.510 0.021 0.000 1.027 404 N CA 0.423 53.491 53.050 0.030 0.000 0.891 404 N CB 0.071 38.576 38.487 0.030 0.000 1.016 404 N HN 0.144 nan 8.380 nan 0.000 0.439 405 A N 1.801 124.640 122.820 0.032 0.000 1.917 405 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 405 A C 2.115 179.689 177.584 -0.015 0.000 1.182 405 A CA 1.173 53.217 52.037 0.012 0.000 0.633 405 A CB -0.851 18.175 19.000 0.044 0.000 0.819 405 A HN 0.174 nan 8.150 nan 0.000 0.448 406 L N -1.429 119.801 121.223 0.011 0.000 2.042 406 L HA -0.277 4.061 4.340 -0.003 0.000 0.210 406 L C 2.903 179.762 176.870 -0.018 0.000 1.076 406 L CA 1.788 56.630 54.840 0.004 0.000 0.749 406 L CB -0.586 41.493 42.059 0.032 0.000 0.893 406 L HN 0.430 nan 8.230 nan 0.000 0.432 407 Q N -0.050 119.744 119.800 -0.010 0.000 2.050 407 Q HA -0.265 4.073 4.340 -0.003 0.000 0.202 407 Q C 2.126 178.105 176.000 -0.036 0.000 0.980 407 Q CA 1.750 57.543 55.803 -0.017 0.000 0.840 407 Q CB -0.097 28.636 28.738 -0.009 0.000 0.898 407 Q HN 0.358 nan 8.270 nan 0.000 0.424 408 E N -0.367 119.810 120.200 -0.038 0.000 2.171 408 E HA -0.174 4.175 4.350 -0.003 0.000 0.197 408 E C -0.259 176.300 176.600 -0.068 0.000 0.997 408 E CA 0.173 56.552 56.400 -0.035 0.000 0.810 408 E CB -0.001 29.680 29.700 -0.033 0.000 0.738 408 E HN 0.087 nan 8.360 nan 0.000 0.467 409 L N 1.272 122.410 121.223 -0.141 0.000 2.455 409 L HA 0.175 4.513 4.340 -0.003 0.000 0.272 409 L C -0.616 176.158 176.870 -0.159 0.000 1.174 409 L CA 0.814 55.506 54.840 -0.246 0.000 0.869 409 L CB 0.582 42.499 42.059 -0.237 0.000 1.130 409 L HN -0.003 nan 8.230 nan 0.000 0.474 410 I N 6.757 127.199 120.570 -0.214 0.000 2.478 410 I HA 0.362 4.530 4.170 -0.003 0.000 0.287 410 I C -0.890 175.226 176.117 -0.002 0.000 1.042 410 I CA -0.332 60.911 61.300 -0.094 0.000 1.067 410 I CB 1.514 39.467 38.000 -0.079 0.000 1.233 410 I HN 0.476 nan 8.210 nan 0.000 0.431 411 I N 5.385 126.009 120.570 0.091 0.000 2.493 411 I HA 0.323 4.491 4.170 -0.003 0.000 0.279 411 I C -1.214 174.973 176.117 0.117 0.000 1.045 411 I CA -0.460 60.955 61.300 0.193 0.000 1.106 411 I CB 1.336 39.476 38.000 0.234 0.000 1.216 411 I HN 0.363 nan 8.210 nan 0.000 0.459 412 D N 3.779 124.244 120.400 0.108 0.000 2.198 412 D HA 0.677 5.315 4.640 -0.003 0.000 0.247 412 D C 0.911 177.250 176.300 0.066 0.000 1.010 412 D CA 0.349 54.390 54.000 0.068 0.000 0.880 412 D CB 2.269 43.100 40.800 0.051 0.000 1.209 412 D HN 0.747 nan 8.370 nan 0.000 0.451 413 G N 0.907 109.733 108.800 0.044 0.000 2.349 413 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.213 413 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.213 413 G C 0.308 175.225 174.900 0.028 0.000 1.044 413 G CA 0.229 45.349 45.100 0.033 0.000 0.633 413 G HN 0.615 nan 8.290 nan 0.000 0.506 414 I N -1.830 118.764 120.570 0.041 0.000 2.846 414 I HA 0.782 4.951 4.170 -0.003 0.000 0.307 414 I C -0.318 175.820 176.117 0.034 0.000 1.053 414 I CA -1.451 59.870 61.300 0.036 0.000 1.050 414 I CB 1.854 39.884 38.000 0.051 0.000 1.239 414 I HN -0.170 nan 8.210 nan 0.000 0.439 415 K N 2.274 122.686 120.400 0.020 0.000 2.218 415 K HA 0.501 4.819 4.320 -0.003 0.000 0.276 415 K C -0.535 176.082 176.600 0.027 0.000 1.022 415 K CA -0.274 56.019 56.287 0.010 0.000 0.946 415 K CB 1.594 34.084 32.500 -0.016 0.000 1.000 415 K HN 0.725 nan 8.250 nan 0.000 0.468 416 T N 1.153 115.723 114.554 0.028 0.000 2.900 416 T HA 0.099 4.447 4.350 -0.003 0.000 0.303 416 T C 0.696 175.423 174.700 0.045 0.000 1.142 416 T CA -0.834 61.299 62.100 0.055 0.000 1.007 416 T CB 0.857 69.773 68.868 0.081 0.000 1.156 416 T HN 0.676 nan 8.240 nan 0.000 0.490 417 N N 2.295 121.039 118.700 0.073 0.000 2.515 417 N HA -0.039 4.699 4.740 -0.003 0.000 0.191 417 N C 1.518 177.071 175.510 0.072 0.000 1.182 417 N CA 0.366 53.463 53.050 0.079 0.000 0.879 417 N CB -0.329 38.231 38.487 0.121 0.000 0.984 417 N HN 0.288 nan 8.380 nan 0.000 0.453 418 V N 1.708 121.663 119.914 0.068 0.000 2.231 418 V HA -0.321 3.797 4.120 -0.003 0.000 0.250 418 V C 1.622 177.740 176.094 0.040 0.000 1.058 418 V CA 2.447 64.781 62.300 0.058 0.000 1.022 418 V CB -0.873 30.979 31.823 0.049 0.000 0.640 418 V HN 0.266 nan 8.190 nan 0.000 0.445 419 D N -0.228 120.189 120.400 0.028 0.000 2.172 419 D HA -0.227 4.411 4.640 -0.003 0.000 0.196 419 D C 1.867 178.184 176.300 0.028 0.000 0.999 419 D CA 1.518 55.530 54.000 0.019 0.000 0.856 419 D CB -0.270 40.533 40.800 0.005 0.000 0.934 419 D HN 0.383 nan 8.370 nan 0.000 0.453 420 L N 0.459 121.706 121.223 0.041 0.000 2.044 420 L HA -0.128 4.210 4.340 -0.003 0.000 0.205 420 L C 1.883 178.777 176.870 0.039 0.000 1.075 420 L CA 1.628 56.504 54.840 0.059 0.000 0.747 420 L CB -0.513 41.613 42.059 0.111 0.000 0.903 420 L HN -0.053 nan 8.230 nan 0.000 0.435 421 Q N -0.093 119.729 119.800 0.036 0.000 2.135 421 Q HA -0.189 4.149 4.340 -0.003 0.000 0.204 421 Q C 2.329 178.331 176.000 0.003 0.000 0.981 421 Q CA 2.215 58.025 55.803 0.012 0.000 0.856 421 Q CB -0.413 28.346 28.738 0.036 0.000 0.902 421 Q HN 0.619 nan 8.270 nan 0.000 0.425 422 I N 0.364 120.947 120.570 0.022 0.000 2.286 422 I HA -0.271 3.897 4.170 -0.003 0.000 0.248 422 I C 2.431 178.564 176.117 0.027 0.000 1.115 422 I CA 1.010 62.326 61.300 0.027 0.000 1.392 422 I CB -0.224 37.793 38.000 0.028 0.000 1.065 422 I HN 0.106 nan 8.210 nan 0.000 0.418 423 R N 0.735 121.250 120.500 0.025 0.000 2.083 423 R HA -0.155 4.183 4.340 -0.003 0.000 0.237 423 R C 2.319 178.633 176.300 0.024 0.000 1.137 423 R CA 1.598 57.717 56.100 0.033 0.000 0.951 423 R CB -0.523 29.802 30.300 0.040 0.000 0.851 423 R HN 0.343 nan 8.270 nan 0.000 0.434 424 I N 0.202 120.754 120.570 -0.031 0.000 2.202 424 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 424 I C 2.100 178.135 176.117 -0.136 0.000 1.091 424 I CA 0.914 62.129 61.300 -0.141 0.000 1.368 424 I CB -0.177 37.641 38.000 -0.303 0.000 1.058 424 I HN 0.115 nan 8.210 nan 0.000 0.410 425 M N 0.022 119.590 119.600 -0.052 0.000 2.279 425 M HA -0.149 4.329 4.480 -0.003 0.000 0.264 425 M C 1.572 177.970 176.300 0.163 0.000 1.062 425 M CA 1.404 56.785 55.300 0.134 0.000 1.099 425 M CB -1.387 31.281 32.600 0.113 0.000 1.394 425 M HN 0.234 nan 8.290 nan 0.000 0.426 426 N N 0.599 119.359 118.700 0.101 0.000 2.336 426 N HA -0.022 4.716 4.740 -0.003 0.000 0.189 426 N C -0.362 175.216 175.510 0.114 0.000 1.113 426 N CA 0.111 53.218 53.050 0.097 0.000 0.858 426 N CB 0.124 38.651 38.487 0.066 0.000 0.970 426 N HN 0.412 nan 8.380 nan 0.000 0.471 427 D N 0.495 120.981 120.400 0.143 0.000 2.390 427 D HA 0.016 4.654 4.640 -0.003 0.000 0.249 427 D C 0.952 177.359 176.300 0.179 0.000 1.144 427 D CA -0.062 54.038 54.000 0.168 0.000 0.880 427 D CB 1.108 42.022 40.800 0.190 0.000 1.182 427 D HN 0.075 nan 8.370 nan 0.000 0.451 428 E N 2.348 122.634 120.200 0.143 0.000 2.049 428 E HA -0.243 4.106 4.350 -0.003 0.000 0.198 428 E C 1.335 177.993 176.600 0.096 0.000 1.007 428 E CA 1.217 57.680 56.400 0.104 0.000 0.809 428 E CB -0.107 29.646 29.700 0.088 0.000 0.749 428 E HN 0.484 nan 8.360 nan 0.000 0.450 429 N N 0.279 119.036 118.700 0.095 0.000 2.331 429 N HA -0.117 4.621 4.740 -0.003 0.000 0.180 429 N C 1.560 177.073 175.510 0.004 0.000 1.019 429 N CA 0.660 53.731 53.050 0.035 0.000 0.881 429 N CB -0.255 38.198 38.487 -0.056 0.000 0.972 429 N HN 0.155 nan 8.380 nan 0.000 0.435 430 F N 1.961 121.834 119.950 -0.128 0.000 2.494 430 F HA -0.101 4.424 4.527 -0.004 0.000 0.298 430 F C 2.068 177.844 175.800 -0.040 0.000 1.106 430 F CA 0.975 58.911 58.000 -0.107 0.000 1.452 430 F CB 0.274 39.228 39.000 -0.075 0.000 1.085 430 F HN 0.027 nan 8.300 nan 0.000 0.569 431 Q N -1.772 117.973 119.800 -0.092 0.000 2.297 431 Q HA -0.106 4.232 4.340 -0.003 0.000 0.203 431 Q C 1.770 177.708 176.000 -0.104 0.000 0.931 431 Q CA 0.762 56.481 55.803 -0.139 0.000 0.885 431 Q CB -0.226 28.503 28.738 -0.015 0.000 0.991 431 Q HN 0.455 nan 8.270 nan 0.000 0.498 432 H N 0.383 119.374 119.070 -0.131 0.000 2.270 432 H HA 0.027 4.581 4.556 -0.003 0.000 0.299 432 H C 0.464 175.704 175.328 -0.147 0.000 1.077 432 H CA 1.969 57.952 56.048 -0.110 0.000 1.294 432 H CB -0.215 29.506 29.762 -0.069 0.000 1.371 432 H HN 0.267 nan 8.280 nan 0.000 0.491 433 G N -3.199 105.463 108.800 -0.231 0.000 2.640 433 G HA2 0.389 4.347 3.960 -0.003 0.000 0.686 433 G HA3 0.389 4.347 3.960 -0.003 0.000 0.686 433 G C 0.583 175.350 174.900 -0.221 0.000 1.229 433 G CA 0.163 45.087 45.100 -0.292 0.000 0.796 433 G HN 1.271 nan 8.290 nan 0.000 0.654 434 G N -0.762 107.964 108.800 -0.123 0.000 2.131 434 G HA2 0.208 4.166 3.960 -0.003 0.000 0.223 434 G HA3 0.208 4.166 3.960 -0.003 0.000 0.223 434 G C 1.134 176.020 174.900 -0.024 0.000 0.990 434 G CA 1.279 46.351 45.100 -0.048 0.000 0.671 434 G HN 2.877 nan 8.290 nan 0.000 0.521 435 T N -0.009 114.511 114.554 -0.056 0.000 2.939 435 T HA 0.384 4.733 4.350 -0.003 0.000 0.319 435 T C 1.010 175.720 174.700 0.016 0.000 1.082 435 T CA 0.773 62.822 62.100 -0.086 0.000 1.133 435 T CB 0.672 69.357 68.868 -0.305 0.000 1.019 435 T HN 1.078 nan 8.240 nan 0.000 0.548 436 N N 3.003 121.737 118.700 0.056 0.000 2.418 436 N HA 0.227 4.965 4.740 -0.003 0.000 0.283 436 N C 1.615 177.126 175.510 0.002 0.000 1.267 436 N CA -0.522 52.534 53.050 0.010 0.000 0.975 436 N CB 0.060 38.516 38.487 -0.050 0.000 1.167 436 N HN 0.811 nan 8.380 nan 0.000 0.581 437 I N -3.474 117.014 120.570 -0.138 0.000 2.493 437 I HA -0.167 4.001 4.170 -0.003 0.000 0.254 437 I C 0.974 177.043 176.117 -0.081 0.000 1.160 437 I CA 1.281 62.504 61.300 -0.129 0.000 1.445 437 I CB -0.527 37.373 38.000 -0.166 0.000 1.086 437 I HN 0.356 nan 8.210 nan 0.000 0.433 438 H N 0.120 119.220 119.070 0.050 0.000 2.462 438 H HA -0.132 4.422 4.556 -0.003 0.000 0.292 438 H C 1.961 177.309 175.328 0.033 0.000 1.049 438 H CA 1.600 57.661 56.048 0.023 0.000 1.334 438 H CB -0.865 28.909 29.762 0.019 0.000 1.404 438 H HN 0.524 nan 8.280 nan 0.000 0.544 439 Y N 1.293 121.640 120.300 0.079 0.000 2.102 439 Y HA -0.286 4.262 4.550 -0.003 0.000 0.280 439 Y C 2.527 178.446 175.900 0.033 0.000 1.178 439 Y CA 1.432 59.568 58.100 0.060 0.000 1.146 439 Y CB -0.452 38.042 38.460 0.058 0.000 0.968 439 Y HN 0.111 nan 8.280 nan 0.000 0.504 440 L N 0.680 121.989 121.223 0.143 0.000 1.994 440 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 440 L C 2.188 179.006 176.870 -0.087 0.000 1.071 440 L CA 2.173 57.041 54.840 0.048 0.000 0.745 440 L CB -0.831 41.256 42.059 0.046 0.000 0.892 440 L HN 0.298 nan 8.230 nan 0.000 0.431 441 E N -0.737 119.417 120.200 -0.077 0.000 2.204 441 E HA -0.289 4.059 4.350 -0.003 0.000 0.195 441 E C 2.088 178.625 176.600 -0.105 0.000 0.990 441 E CA 1.196 57.541 56.400 -0.091 0.000 0.821 441 E CB -0.094 29.563 29.700 -0.071 0.000 0.750 441 E HN 0.475 nan 8.360 nan 0.000 0.477 442 K N 1.839 122.149 120.400 -0.149 0.000 2.026 442 K HA -0.200 4.118 4.320 -0.003 0.000 0.208 442 K C 2.167 178.639 176.600 -0.214 0.000 1.048 442 K CA 1.473 57.651 56.287 -0.182 0.000 0.929 442 K CB 0.004 32.373 32.500 -0.217 0.000 0.713 442 K HN -0.124 nan 8.250 nan 0.000 0.439 443 K N 0.548 120.756 120.400 -0.319 0.000 2.209 443 K HA -0.105 4.213 4.320 -0.003 0.000 0.204 443 K C 1.481 178.032 176.600 -0.081 0.000 1.048 443 K CA 1.210 57.368 56.287 -0.215 0.000 0.940 443 K CB 0.056 32.431 32.500 -0.208 0.000 0.729 443 K HN 0.251 nan 8.250 nan 0.000 0.451 444 L N 0.299 121.484 121.223 -0.064 0.000 2.640 444 L HA 0.239 4.578 4.340 -0.003 0.000 0.230 444 L C 0.326 177.194 176.870 -0.004 0.000 1.123 444 L CA 0.091 54.931 54.840 -0.001 0.000 0.900 444 L CB 0.607 42.679 42.059 0.021 0.000 1.146 444 L HN 0.332 nan 8.230 nan 0.000 0.484 445 G N 1.409 110.186 108.800 -0.037 0.000 2.487 445 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.243 445 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.243 445 G C -0.918 173.969 174.900 -0.022 0.000 0.918 445 G CA -0.222 44.861 45.100 -0.028 0.000 1.260 445 G HN 0.082 nan 8.290 nan 0.000 0.408 446 L N 0.000 121.201 121.223 -0.036 0.000 2.949 446 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 446 L CA 0.000 54.822 54.840 -0.030 0.000 0.813 446 L CB 0.000 42.033 42.059 -0.042 0.000 0.961 446 L HN 0.000 nan 8.230 nan 0.000 0.502