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 2w8z_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKHQIGVIGL AVMGKNLALN IESKGYSVAV YNRLREKTDE FLQEAKGKNI DATA SEQUENCE VGTYSIEEFV NALEKPRKIL LMVKAGAPTD ATIEQLKPHL EKGDIVIDGG DATA SEQUENCE NTYFKDTQRR NKELAELGIH FIGTGVSGGE EGALKGPSIM PGGQKEAHEL DATA SEQUENCE VRPIFEAIAA KVDGEPCTTY IGPDGAGHYV KMVHNGIEYG DMQLIAEAYF DATA SEQUENCE LLKHVLGMDA AELHEVFADW NKGELNSYLI EITADIFTKI DEETGKPLVD DATA SEQUENCE VILDKAGQKG TGKWTSQNAL DLGVPLPIIT ESVFARFLSA MKDERVKASK DATA SEQUENCE VLAGPAVKPF EGDRAHFIEA VRRALYMSKI CSYAQGFAQM KAASEEYNWN DATA SEQUENCE LRYGDIAMIF RGGCIIRAQF LQKIKEAYDR DPALSNLLLD SYFKDIVERY DATA SEQUENCE QDALREIVAT AAMRGIPVPG SASALAYYDS YRTAVLPANL IQAQRDYFGA DATA SEQUENCE HTYERVDKEG IFHTEWL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.624 177.584 0.066 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 K N 0.977 121.376 120.400 -0.002 0.000 2.206 3 K HA 0.686 5.006 4.320 -0.000 0.000 0.264 3 K C -1.007 175.562 176.600 -0.053 0.000 0.967 3 K CA -0.159 56.135 56.287 0.011 0.000 0.844 3 K CB 0.747 33.235 32.500 -0.019 0.000 1.099 3 K HN 0.741 nan 8.250 nan 0.000 0.441 4 H N 0.793 119.831 119.070 -0.054 0.000 2.525 4 H HA 0.242 4.798 4.556 0.000 0.000 0.340 4 H C 0.597 175.901 175.328 -0.040 0.000 1.168 4 H CA -0.268 55.756 56.048 -0.040 0.000 1.247 4 H CB 1.631 31.367 29.762 -0.045 0.000 1.568 4 H HN 0.539 nan 8.280 nan 0.000 0.536 5 Q N 0.848 120.701 119.800 0.089 0.000 2.137 5 Q HA 0.158 4.498 4.340 -0.000 0.000 0.198 5 Q C -0.035 175.975 176.000 0.016 0.000 0.960 5 Q CA 0.935 56.772 55.803 0.057 0.000 0.847 5 Q CB 0.833 29.650 28.738 0.131 0.000 0.915 5 Q HN 0.468 nan 8.270 nan 0.000 0.448 6 I N -0.673 119.917 120.570 0.034 0.000 2.752 6 I HA 0.488 4.658 4.170 -0.000 0.000 0.295 6 I C -1.433 174.694 176.117 0.017 0.000 1.219 6 I CA -0.915 60.379 61.300 -0.009 0.000 1.030 6 I CB 2.124 40.095 38.000 -0.048 0.000 1.259 6 I HN -0.008 nan 8.210 nan 0.000 0.423 7 G N 5.724 114.530 108.800 0.009 0.000 2.416 7 G HA2 0.619 4.579 3.960 -0.000 0.000 0.329 7 G HA3 0.619 4.579 3.960 -0.000 0.000 0.329 7 G C -1.512 173.616 174.900 0.381 0.000 1.173 7 G CA -0.422 44.768 45.100 0.149 0.000 0.929 7 G HN 0.387 nan 8.290 nan 0.000 0.475 8 V N 3.133 123.283 119.914 0.393 0.000 2.384 8 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 8 V C -0.091 176.067 176.094 0.106 0.000 1.020 8 V CA -0.556 61.878 62.300 0.223 0.000 0.850 8 V CB 1.305 33.200 31.823 0.119 0.000 0.987 8 V HN 0.599 nan 8.190 nan 0.000 0.436 9 I N 4.122 124.680 120.570 -0.020 0.000 2.354 9 I HA 0.750 4.920 4.170 -0.000 0.000 0.292 9 I C 0.639 176.712 176.117 -0.074 0.000 0.989 9 I CA -0.249 60.971 61.300 -0.132 0.000 1.188 9 I CB 1.624 39.515 38.000 -0.181 0.000 1.342 9 I HN 0.866 nan 8.210 nan 0.000 0.457 10 G N 6.361 115.089 108.800 -0.119 0.000 3.224 10 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.684 10 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.684 10 G C -0.780 174.036 174.900 -0.141 0.000 1.180 10 G CA -0.929 44.105 45.100 -0.111 0.000 1.099 10 G HN 0.572 nan 8.290 nan 0.000 0.476 11 L N 1.906 123.025 121.223 -0.173 0.000 3.096 11 L HA 0.558 4.898 4.340 -0.000 0.000 0.247 11 L C 1.425 178.181 176.870 -0.190 0.000 1.321 11 L CA -0.013 54.685 54.840 -0.237 0.000 1.044 11 L CB 0.205 42.109 42.059 -0.259 0.000 1.434 11 L HN 0.834 nan 8.230 nan 0.000 0.533 12 A N -0.019 122.718 122.820 -0.139 0.000 2.292 12 A HA 0.291 4.611 4.320 -0.000 0.000 0.265 12 A C 1.541 179.050 177.584 -0.126 0.000 1.133 12 A CA -0.233 51.741 52.037 -0.106 0.000 0.807 12 A CB 0.483 19.441 19.000 -0.071 0.000 1.102 12 A HN 0.078 nan 8.150 nan 0.000 0.502 13 V N -0.285 119.577 119.914 -0.087 0.000 2.324 13 V HA -0.307 3.813 4.120 -0.000 0.000 0.250 13 V C 2.472 178.516 176.094 -0.084 0.000 1.060 13 V CA 2.695 64.947 62.300 -0.079 0.000 1.042 13 V CB -1.047 30.751 31.823 -0.040 0.000 0.650 13 V HN 0.881 nan 8.190 nan 0.000 0.450 14 M N 1.290 120.850 119.600 -0.066 0.000 2.073 14 M HA -0.121 4.359 4.480 -0.000 0.000 0.258 14 M C 2.071 178.330 176.300 -0.068 0.000 1.070 14 M CA 2.344 57.612 55.300 -0.052 0.000 1.103 14 M CB -1.342 31.235 32.600 -0.037 0.000 1.321 14 M HN 0.331 nan 8.290 nan 0.000 0.405 15 G N -0.764 107.978 108.800 -0.097 0.000 2.418 15 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 15 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 15 G C 1.654 176.431 174.900 -0.204 0.000 1.158 15 G CA 0.909 45.938 45.100 -0.118 0.000 0.771 15 G HN 0.473 nan 8.290 nan 0.000 0.545 16 K N 0.329 120.525 120.400 -0.340 0.000 2.032 16 K HA -0.100 4.220 4.320 -0.000 0.000 0.209 16 K C 2.410 178.898 176.600 -0.187 0.000 1.048 16 K CA 1.319 57.248 56.287 -0.596 0.000 0.927 16 K CB -0.206 31.910 32.500 -0.640 0.000 0.712 16 K HN 0.129 nan 8.250 nan 0.000 0.441 17 N N 1.196 119.850 118.700 -0.076 0.000 2.120 17 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 17 N C 1.873 177.405 175.510 0.037 0.000 1.024 17 N CA 0.987 54.046 53.050 0.015 0.000 0.852 17 N CB -0.317 38.173 38.487 0.005 0.000 1.003 17 N HN 0.118 nan 8.380 nan 0.000 0.424 18 L N 0.388 121.618 121.223 0.011 0.000 2.046 18 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 18 L C 2.315 179.229 176.870 0.074 0.000 1.077 18 L CA 1.139 56.001 54.840 0.038 0.000 0.747 18 L CB -0.468 41.607 42.059 0.027 0.000 0.896 18 L HN 0.135 nan 8.230 nan 0.000 0.432 19 A N 0.032 122.900 122.820 0.080 0.000 1.902 19 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 19 A C 2.229 179.945 177.584 0.219 0.000 1.181 19 A CA 1.327 53.461 52.037 0.162 0.000 0.623 19 A CB -0.620 18.504 19.000 0.206 0.000 0.818 19 A HN 0.351 nan 8.150 nan 0.000 0.443 20 L N -0.409 120.960 121.223 0.242 0.000 2.017 20 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 20 L C 2.601 179.551 176.870 0.134 0.000 1.073 20 L CA 1.450 56.412 54.840 0.203 0.000 0.745 20 L CB -0.680 41.503 42.059 0.205 0.000 0.894 20 L HN 0.430 nan 8.230 nan 0.000 0.432 21 N N 1.008 119.775 118.700 0.112 0.000 2.036 21 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 21 N C 1.833 177.413 175.510 0.117 0.000 1.037 21 N CA 1.785 54.893 53.050 0.096 0.000 0.855 21 N CB -0.244 38.289 38.487 0.077 0.000 1.033 21 N HN 0.242 nan 8.380 nan 0.000 0.423 22 I N 0.838 121.483 120.570 0.125 0.000 2.194 22 I HA -0.226 3.944 4.170 -0.000 0.000 0.246 22 I C 2.443 178.689 176.117 0.215 0.000 1.093 22 I CA 1.182 62.574 61.300 0.153 0.000 1.355 22 I CB -0.293 37.768 38.000 0.102 0.000 1.046 22 I HN 0.276 nan 8.210 nan 0.000 0.413 23 E N 0.913 121.214 120.200 0.168 0.000 2.107 23 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 23 E C 2.266 178.925 176.600 0.099 0.000 0.982 23 E CA 1.609 58.093 56.400 0.140 0.000 0.809 23 E CB 0.007 29.777 29.700 0.117 0.000 0.756 23 E HN 0.508 nan 8.360 nan 0.000 0.459 24 S N 0.131 115.887 115.700 0.094 0.000 2.447 24 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 24 S C 1.483 176.118 174.600 0.059 0.000 1.006 24 S CA 0.540 58.779 58.200 0.064 0.000 0.957 24 S CB -0.009 63.229 63.200 0.062 0.000 0.773 24 S HN 0.018 nan 8.310 nan 0.000 0.507 25 K N 0.880 121.341 120.400 0.102 0.000 2.417 25 K HA 0.300 4.620 4.320 -0.000 0.000 0.196 25 K C 1.301 177.874 176.600 -0.045 0.000 1.023 25 K CA 0.550 56.895 56.287 0.097 0.000 1.122 25 K CB -0.233 32.405 32.500 0.230 0.000 0.850 25 K HN 0.601 nan 8.250 nan 0.000 0.521 26 G N 0.885 109.645 108.800 -0.067 0.000 2.157 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.239 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.239 26 G C -0.359 174.347 174.900 -0.322 0.000 0.982 26 G CA -0.278 44.696 45.100 -0.210 0.000 0.650 26 G HN 0.255 nan 8.290 nan 0.000 0.527 27 Y N 1.622 121.924 120.300 0.003 0.000 2.320 27 Y HA 0.558 5.108 4.550 0.000 0.000 0.324 27 Y C 1.152 177.065 175.900 0.022 0.000 1.190 27 Y CA -0.200 57.901 58.100 0.001 0.000 1.215 27 Y CB 1.451 39.911 38.460 -0.000 0.000 1.221 27 Y HN 0.333 nan 8.280 nan 0.000 0.486 28 S N 1.362 117.154 115.700 0.154 0.000 2.513 28 S HA 0.640 5.110 4.470 -0.000 0.000 0.276 28 S C -0.812 173.964 174.600 0.293 0.000 1.254 28 S CA -0.718 57.575 58.200 0.155 0.000 1.053 28 S CB 0.637 63.788 63.200 -0.082 0.000 0.958 28 S HN 0.399 nan 8.310 nan 0.000 0.491 29 V N 2.391 122.510 119.914 0.342 0.000 2.487 29 V HA 0.767 4.887 4.120 -0.000 0.000 0.298 29 V C 0.240 176.369 176.094 0.058 0.000 1.028 29 V CA -0.778 61.650 62.300 0.213 0.000 0.860 29 V CB 1.318 33.250 31.823 0.182 0.000 0.991 29 V HN 1.175 nan 8.190 nan 0.000 0.427 30 A N 4.599 127.395 122.820 -0.040 0.000 2.292 30 A HA 0.867 5.187 4.320 -0.000 0.000 0.319 30 A C -0.341 177.341 177.584 0.163 0.000 1.206 30 A CA -0.525 51.426 52.037 -0.143 0.000 0.835 30 A CB 1.317 20.142 19.000 -0.291 0.000 1.164 30 A HN 1.351 nan 8.150 nan 0.000 0.505 31 V N 0.511 120.526 119.914 0.168 0.000 2.667 31 V HA 0.871 4.991 4.120 -0.000 0.000 0.308 31 V C -0.834 175.375 176.094 0.193 0.000 1.048 31 V CA -0.863 61.577 62.300 0.232 0.000 0.928 31 V CB 1.306 33.263 31.823 0.223 0.000 1.004 31 V HN 1.008 nan 8.190 nan 0.000 0.444 32 Y N 2.771 123.018 120.300 -0.089 0.000 2.479 32 Y HA 0.736 5.286 4.550 -0.000 0.000 0.338 32 Y C -1.115 174.664 175.900 -0.201 0.000 1.055 32 Y CA -0.717 57.250 58.100 -0.221 0.000 1.023 32 Y CB 2.196 40.402 38.460 -0.423 0.000 1.287 32 Y HN 0.973 nan 8.280 nan 0.000 0.447 33 N N 3.794 121.903 118.700 -0.985 0.000 2.336 33 N HA 0.340 5.080 4.740 -0.000 0.000 0.290 33 N C 0.266 175.233 175.510 -0.904 0.000 1.058 33 N CA -0.638 51.949 53.050 -0.773 0.000 0.865 33 N CB 1.537 39.819 38.487 -0.341 0.000 1.581 33 N HN 0.645 nan 8.380 nan 0.000 0.480 34 R N 2.086 122.198 120.500 -0.647 0.000 2.094 34 R HA 0.019 4.359 4.340 -0.000 0.000 0.239 34 R C 0.082 176.283 176.300 -0.164 0.000 1.137 34 R CA 1.069 56.993 56.100 -0.294 0.000 0.943 34 R CB -0.707 29.533 30.300 -0.101 0.000 0.850 34 R HN 0.614 nan 8.270 nan 0.000 0.433 35 L N 2.882 124.024 121.223 -0.136 0.000 2.485 35 L HA 0.017 4.357 4.340 -0.000 0.000 0.279 35 L C 1.458 178.287 176.870 -0.068 0.000 1.124 35 L CA 0.163 54.958 54.840 -0.075 0.000 0.888 35 L CB 0.456 42.479 42.059 -0.060 0.000 1.217 35 L HN 0.265 nan 8.230 nan 0.000 0.464 36 R N 2.287 122.773 120.500 -0.025 0.000 2.103 36 R HA -0.232 4.107 4.340 -0.000 0.000 0.242 36 R C 1.823 178.145 176.300 0.036 0.000 1.142 36 R CA 1.880 57.995 56.100 0.024 0.000 0.960 36 R CB -0.224 30.104 30.300 0.047 0.000 0.858 36 R HN 0.762 nan 8.270 nan 0.000 0.439 37 E N 1.358 121.568 120.200 0.017 0.000 2.209 37 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 37 E C 1.324 177.943 176.600 0.031 0.000 0.993 37 E CA 1.024 57.439 56.400 0.024 0.000 0.819 37 E CB -0.047 29.660 29.700 0.012 0.000 0.745 37 E HN 0.130 nan 8.360 nan 0.000 0.477 38 K N 0.703 121.107 120.400 0.008 0.000 2.057 38 K HA -0.038 4.282 4.320 -0.000 0.000 0.206 38 K C 2.262 178.894 176.600 0.054 0.000 1.050 38 K CA 1.648 57.938 56.287 0.004 0.000 0.935 38 K CB -0.820 31.649 32.500 -0.052 0.000 0.715 38 K HN 0.207 nan 8.250 nan 0.000 0.439 39 T N 2.262 116.849 114.554 0.055 0.000 2.674 39 T HA -0.124 4.226 4.350 -0.000 0.000 0.265 39 T C 1.307 176.110 174.700 0.172 0.000 1.039 39 T CA 1.597 63.771 62.100 0.122 0.000 1.150 39 T CB -0.297 68.622 68.868 0.085 0.000 0.864 39 T HN 0.191 nan 8.240 nan 0.000 0.427 40 D N 1.355 121.846 120.400 0.152 0.000 2.106 40 D HA -0.129 4.511 4.640 -0.000 0.000 0.191 40 D C 2.181 178.542 176.300 0.101 0.000 0.997 40 D CA 1.289 55.362 54.000 0.122 0.000 0.834 40 D CB -0.383 40.467 40.800 0.083 0.000 0.956 40 D HN 0.552 nan 8.370 nan 0.000 0.448 41 E N -0.003 120.257 120.200 0.100 0.000 2.038 41 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 41 E C 2.116 178.812 176.600 0.160 0.000 1.000 41 E CA 0.660 57.122 56.400 0.103 0.000 0.803 41 E CB -0.384 29.369 29.700 0.087 0.000 0.750 41 E HN 0.306 nan 8.360 nan 0.000 0.448 42 F N 1.280 121.238 119.950 0.013 0.000 2.126 42 F HA -0.220 4.307 4.527 0.000 0.000 0.299 42 F C 2.028 177.841 175.800 0.021 0.000 1.096 42 F CA 0.897 58.905 58.000 0.013 0.000 1.255 42 F CB 0.097 39.100 39.000 0.004 0.000 0.997 42 F HN -0.040 nan 8.300 nan 0.000 0.479 43 L N -0.208 120.999 121.223 -0.027 0.000 2.141 43 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 43 L C 2.319 179.128 176.870 -0.102 0.000 1.094 43 L CA 1.211 55.975 54.840 -0.127 0.000 0.763 43 L CB -0.620 41.439 42.059 0.000 0.000 0.908 43 L HN 0.265 nan 8.230 nan 0.000 0.437 44 Q N -0.262 119.518 119.800 -0.033 0.000 2.123 44 Q HA -0.196 4.144 4.340 -0.000 0.000 0.199 44 Q C 1.971 177.949 176.000 -0.037 0.000 0.966 44 Q CA 1.209 56.999 55.803 -0.021 0.000 0.845 44 Q CB 0.046 28.790 28.738 0.011 0.000 0.907 44 Q HN 0.487 nan 8.270 nan 0.000 0.439 45 E N 0.167 120.346 120.200 -0.034 0.000 2.204 45 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 45 E C 0.772 177.302 176.600 -0.116 0.000 0.989 45 E CA 0.917 57.304 56.400 -0.021 0.000 0.824 45 E CB 0.144 29.908 29.700 0.107 0.000 0.756 45 E HN 0.248 nan 8.360 nan 0.000 0.477 46 A N 1.001 123.656 122.820 -0.274 0.000 2.630 46 A HA 0.143 4.463 4.320 -0.000 0.000 0.290 46 A C -0.253 177.219 177.584 -0.186 0.000 1.267 46 A CA -0.391 51.454 52.037 -0.319 0.000 0.950 46 A CB 0.005 18.579 19.000 -0.710 0.000 1.144 46 A HN -0.057 nan 8.150 nan 0.000 0.527 47 K N -0.101 120.230 120.400 -0.114 0.000 2.511 47 K HA 0.295 4.615 4.320 -0.000 0.000 0.280 47 K C 1.274 177.844 176.600 -0.049 0.000 1.008 47 K CA 1.100 57.348 56.287 -0.066 0.000 1.050 47 K CB 0.196 32.672 32.500 -0.041 0.000 0.889 47 K HN 0.760 nan 8.250 nan 0.000 0.484 48 G N 2.373 111.151 108.800 -0.037 0.000 2.195 48 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.246 48 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.246 48 G C -0.125 174.761 174.900 -0.022 0.000 0.984 48 G CA 0.058 45.144 45.100 -0.024 0.000 0.633 48 G HN 0.518 nan 8.290 nan 0.000 0.525 49 K N 0.363 120.741 120.400 -0.036 0.000 2.123 49 K HA 0.464 4.784 4.320 -0.000 0.000 0.248 49 K C 0.002 176.599 176.600 -0.004 0.000 0.969 49 K CA -0.836 55.437 56.287 -0.024 0.000 0.882 49 K CB 0.537 33.011 32.500 -0.043 0.000 1.080 49 K HN 0.073 nan 8.250 nan 0.000 0.441 50 N N 2.321 121.037 118.700 0.027 0.000 3.254 50 N HA 0.126 4.866 4.740 -0.000 0.000 0.308 50 N C -0.856 174.728 175.510 0.123 0.000 1.281 50 N CA 0.384 53.477 53.050 0.072 0.000 1.212 50 N CB -0.271 38.248 38.487 0.054 0.000 1.478 50 N HN 0.338 nan 8.380 nan 0.000 0.548 51 I N 0.624 121.232 120.570 0.063 0.000 2.447 51 I HA 0.234 4.404 4.170 -0.000 0.000 0.287 51 I C -0.129 175.974 176.117 -0.022 0.000 1.023 51 I CA -1.143 60.173 61.300 0.028 0.000 1.083 51 I CB 2.051 40.017 38.000 -0.057 0.000 1.245 51 I HN -0.095 nan 8.210 nan 0.000 0.434 52 V N 2.664 122.519 119.914 -0.098 0.000 2.513 52 V HA 0.879 4.999 4.120 -0.000 0.000 0.299 52 V C 0.360 176.383 176.094 -0.118 0.000 1.035 52 V CA -0.507 61.718 62.300 -0.125 0.000 0.889 52 V CB 1.299 33.004 31.823 -0.196 0.000 0.988 52 V HN 0.753 nan 8.190 nan 0.000 0.440 53 G N 2.897 111.643 108.800 -0.090 0.000 2.444 53 G HA2 0.595 4.555 3.960 -0.000 0.000 0.268 53 G HA3 0.595 4.555 3.960 -0.000 0.000 0.268 53 G C 0.009 174.644 174.900 -0.442 0.000 1.203 53 G CA 0.313 45.284 45.100 -0.215 0.000 0.835 53 G HN 1.389 nan 8.290 nan 0.000 0.543 54 T N -1.538 112.679 114.554 -0.561 0.000 2.901 54 T HA 0.530 4.880 4.350 -0.000 0.000 0.293 54 T C -0.284 174.053 174.700 -0.605 0.000 1.084 54 T CA -0.751 61.058 62.100 -0.485 0.000 1.008 54 T CB 1.731 70.587 68.868 -0.020 0.000 1.170 54 T HN 0.462 nan 8.240 nan 0.000 0.509 55 Y N 0.074 120.518 120.300 0.240 0.000 2.610 55 Y HA 0.449 4.999 4.550 -0.000 0.000 0.254 55 Y C 1.050 177.114 175.900 0.274 0.000 1.110 55 Y CA -0.580 57.670 58.100 0.250 0.000 1.238 55 Y CB 0.909 39.445 38.460 0.127 0.000 1.322 55 Y HN 0.945 nan 8.280 nan 0.000 0.547 56 S N -1.425 114.397 115.700 0.203 0.000 2.618 56 S HA 0.404 4.874 4.470 -0.000 0.000 0.277 56 S C 0.388 174.729 174.600 -0.432 0.000 1.138 56 S CA -0.790 57.398 58.200 -0.021 0.000 0.844 56 S CB 1.157 64.367 63.200 0.017 0.000 1.127 56 S HN -0.040 nan 8.310 nan 0.000 0.474 57 I N 1.143 121.387 120.570 -0.544 0.000 2.226 57 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 57 I C 2.606 178.542 176.117 -0.301 0.000 1.100 57 I CA 1.992 62.998 61.300 -0.490 0.000 1.374 57 I CB -1.130 36.718 38.000 -0.253 0.000 1.057 57 I HN 0.990 nan 8.210 nan 0.000 0.413 58 E N 1.118 121.071 120.200 -0.411 0.000 2.028 58 E HA -0.268 4.082 4.350 -0.000 0.000 0.191 58 E C 2.182 178.636 176.600 -0.242 0.000 0.988 58 E CA 1.452 57.517 56.400 -0.559 0.000 0.799 58 E CB -0.089 29.317 29.700 -0.490 0.000 0.755 58 E HN 0.427 nan 8.360 nan 0.000 0.447 59 E N -0.334 119.790 120.200 -0.126 0.000 2.070 59 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 59 E C 1.930 178.509 176.600 -0.036 0.000 1.004 59 E CA 1.450 57.822 56.400 -0.046 0.000 0.805 59 E CB -0.327 29.387 29.700 0.023 0.000 0.744 59 E HN 0.387 nan 8.360 nan 0.000 0.451 60 F N 0.760 120.598 119.950 -0.186 0.000 2.065 60 F HA -0.255 4.272 4.527 0.000 0.000 0.298 60 F C 2.131 177.860 175.800 -0.118 0.000 1.112 60 F CA 1.659 59.563 58.000 -0.161 0.000 1.212 60 F CB -0.367 38.492 39.000 -0.236 0.000 0.975 60 F HN -0.105 nan 8.300 nan 0.000 0.476 61 V N 1.732 121.577 119.914 -0.114 0.000 2.343 61 V HA -0.350 3.770 4.120 -0.000 0.000 0.247 61 V C 2.025 178.016 176.094 -0.171 0.000 1.051 61 V CA 2.173 64.376 62.300 -0.161 0.000 1.036 61 V CB -1.111 30.703 31.823 -0.015 0.000 0.654 61 V HN 0.624 nan 8.190 nan 0.000 0.451 62 N N 1.477 120.099 118.700 -0.131 0.000 2.457 62 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 62 N C 1.289 176.749 175.510 -0.083 0.000 1.050 62 N CA 1.328 54.326 53.050 -0.086 0.000 0.906 62 N CB -0.367 38.084 38.487 -0.060 0.000 0.968 62 N HN 0.373 nan 8.380 nan 0.000 0.445 63 A N -0.064 122.681 122.820 -0.125 0.000 2.259 63 A HA 0.318 4.638 4.320 -0.000 0.000 0.208 63 A C 0.181 177.715 177.584 -0.082 0.000 1.201 63 A CA -0.089 51.894 52.037 -0.091 0.000 0.824 63 A CB -0.418 18.506 19.000 -0.127 0.000 0.838 63 A HN 0.299 nan 8.150 nan 0.000 0.485 64 L N 0.439 121.585 121.223 -0.129 0.000 2.365 64 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 64 L C -0.541 176.291 176.870 -0.064 0.000 1.000 64 L CA -0.920 53.852 54.840 -0.113 0.000 0.819 64 L CB 1.911 43.834 42.059 -0.227 0.000 1.284 64 L HN 0.294 nan 8.230 nan 0.000 0.418 65 E N 2.502 122.679 120.200 -0.038 0.000 2.414 65 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 65 E C -0.908 175.672 176.600 -0.033 0.000 1.000 65 E CA -0.330 56.051 56.400 -0.031 0.000 0.914 65 E CB 0.530 30.216 29.700 -0.024 0.000 0.948 65 E HN 0.350 nan 8.360 nan 0.000 0.444 66 K N 3.324 123.709 120.400 -0.025 0.000 2.237 66 K HA 0.187 4.507 4.320 -0.000 0.000 0.270 66 K C -1.950 174.642 176.600 -0.015 0.000 1.015 66 K CA -1.569 54.707 56.287 -0.018 0.000 0.949 66 K CB 0.052 32.545 32.500 -0.012 0.000 0.976 66 K HN 0.437 nan 8.250 nan 0.000 0.472 67 P HA 0.077 nan 4.420 nan 0.000 0.271 67 P C -0.748 176.546 177.300 -0.010 0.000 1.216 67 P CA -0.064 63.036 63.100 0.001 0.000 0.771 67 P CB 0.596 32.309 31.700 0.021 0.000 0.864 68 R N 2.406 122.901 120.500 -0.009 0.000 2.491 68 R HA 0.221 4.561 4.340 -0.000 0.000 0.283 68 R C 0.262 176.554 176.300 -0.013 0.000 1.072 68 R CA -0.080 56.005 56.100 -0.025 0.000 1.048 68 R CB 0.529 30.811 30.300 -0.029 0.000 0.983 68 R HN 0.422 nan 8.270 nan 0.000 0.450 69 K N 3.598 123.976 120.400 -0.037 0.000 2.425 69 K HA 0.397 4.717 4.320 -0.000 0.000 0.259 69 K C -0.587 176.020 176.600 0.012 0.000 0.978 69 K CA -0.206 56.062 56.287 -0.032 0.000 0.883 69 K CB 1.304 33.748 32.500 -0.093 0.000 1.110 69 K HN 0.394 nan 8.250 nan 0.000 0.436 70 I N 3.998 124.616 120.570 0.079 0.000 2.410 70 I HA 0.256 4.426 4.170 -0.000 0.000 0.286 70 I C -0.621 175.592 176.117 0.161 0.000 1.009 70 I CA -0.789 60.624 61.300 0.190 0.000 1.111 70 I CB 1.419 39.594 38.000 0.292 0.000 1.262 70 I HN 0.412 nan 8.210 nan 0.000 0.443 71 L N 7.471 128.795 121.223 0.168 0.000 2.255 71 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 71 L C -0.668 176.270 176.870 0.113 0.000 1.046 71 L CA -0.652 54.261 54.840 0.121 0.000 0.816 71 L CB 0.889 43.011 42.059 0.105 0.000 1.197 71 L HN 0.542 nan 8.230 nan 0.000 0.427 72 L N 6.282 127.567 121.223 0.103 0.000 2.290 72 L HA 0.313 4.653 4.340 -0.000 0.000 0.284 72 L C 0.192 177.104 176.870 0.069 0.000 1.078 72 L CA -0.123 54.770 54.840 0.089 0.000 0.815 72 L CB 1.179 43.317 42.059 0.131 0.000 1.162 72 L HN 0.626 nan 8.230 nan 0.000 0.435 73 M N 5.179 124.800 119.600 0.036 0.000 3.200 73 M HA 0.213 4.693 4.480 -0.000 0.000 0.335 73 M C -0.299 176.003 176.300 0.003 0.000 1.446 73 M CA -0.207 55.105 55.300 0.019 0.000 0.691 73 M CB 0.736 33.332 32.600 -0.006 0.000 1.409 73 M HN 0.431 nan 8.290 nan 0.000 0.488 74 V N -1.063 118.864 119.914 0.022 0.000 3.302 74 V HA 0.665 4.785 4.120 -0.000 0.000 0.316 74 V C 0.288 176.395 176.094 0.023 0.000 1.111 74 V CA -1.046 61.260 62.300 0.010 0.000 1.029 74 V CB 1.481 33.312 31.823 0.013 0.000 1.170 74 V HN 0.443 nan 8.190 nan 0.000 0.452 75 K N 1.666 122.075 120.400 0.015 0.000 2.484 75 K HA 0.484 4.804 4.320 -0.000 0.000 0.280 75 K C 0.347 176.971 176.600 0.040 0.000 1.013 75 K CA 0.852 57.152 56.287 0.021 0.000 1.029 75 K CB 0.244 32.752 32.500 0.013 0.000 0.902 75 K HN 1.208 nan 8.250 nan 0.000 0.481 76 A N 3.419 126.269 122.820 0.051 0.000 2.507 76 A HA 0.454 4.774 4.320 -0.000 0.000 0.235 76 A C 1.021 178.644 177.584 0.064 0.000 1.070 76 A CA 0.614 52.695 52.037 0.073 0.000 0.768 76 A CB -0.729 18.336 19.000 0.108 0.000 1.011 76 A HN 1.086 nan 8.150 nan 0.000 0.502 77 G N 0.100 108.939 108.800 0.065 0.000 2.520 77 G HA2 0.140 4.100 3.960 -0.000 0.000 0.248 77 G HA3 0.140 4.100 3.960 -0.000 0.000 0.248 77 G C 1.310 176.231 174.900 0.034 0.000 1.161 77 G CA 1.458 46.587 45.100 0.047 0.000 0.946 77 G HN 2.086 nan 8.290 nan 0.000 0.565 78 A N 0.818 123.653 122.820 0.025 0.000 1.903 78 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 78 A C 0.743 178.341 177.584 0.023 0.000 1.191 78 A CA 3.496 55.544 52.037 0.019 0.000 0.638 78 A CB -1.630 17.378 19.000 0.014 0.000 0.823 78 A HN 0.580 nan 8.150 nan 0.000 0.451 79 P HA -0.067 nan 4.420 nan 0.000 0.218 79 P C 1.390 178.714 177.300 0.039 0.000 1.149 79 P CA 1.637 64.754 63.100 0.029 0.000 0.817 79 P CB -0.206 31.508 31.700 0.023 0.000 0.785 80 T N -0.750 113.832 114.554 0.048 0.000 2.770 80 T HA -0.111 4.239 4.350 -0.000 0.000 0.263 80 T C 1.429 176.162 174.700 0.056 0.000 1.039 80 T CA 1.359 63.499 62.100 0.067 0.000 1.142 80 T CB -0.893 68.029 68.868 0.090 0.000 0.868 80 T HN 0.146 nan 8.240 nan 0.000 0.435 81 D N 1.305 121.724 120.400 0.032 0.000 2.117 81 D HA -0.020 4.620 4.640 -0.000 0.000 0.197 81 D C 2.352 178.658 176.300 0.011 0.000 0.987 81 D CA 1.165 55.169 54.000 0.006 0.000 0.829 81 D CB -0.227 40.569 40.800 -0.006 0.000 0.961 81 D HN 0.379 nan 8.370 nan 0.000 0.460 82 A N 0.456 123.288 122.820 0.020 0.000 1.969 82 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 82 A C 2.366 179.971 177.584 0.034 0.000 1.169 82 A CA 1.766 53.817 52.037 0.023 0.000 0.635 82 A CB -0.668 18.347 19.000 0.026 0.000 0.810 82 A HN 0.173 nan 8.150 nan 0.000 0.445 83 T N 0.295 114.876 114.554 0.046 0.000 2.770 83 T HA -0.048 4.302 4.350 -0.000 0.000 0.263 83 T C 1.795 176.528 174.700 0.056 0.000 1.039 83 T CA 1.408 63.542 62.100 0.057 0.000 1.142 83 T CB -0.387 68.521 68.868 0.067 0.000 0.868 83 T HN 0.421 nan 8.240 nan 0.000 0.435 84 I N 0.922 121.524 120.570 0.054 0.000 2.208 84 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 84 I C 2.723 178.852 176.117 0.021 0.000 1.097 84 I CA 1.238 62.565 61.300 0.045 0.000 1.363 84 I CB -0.298 37.704 38.000 0.004 0.000 1.051 84 I HN 0.162 nan 8.210 nan 0.000 0.413 85 E N 0.543 120.748 120.200 0.008 0.000 2.077 85 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 85 E C 2.193 178.794 176.600 0.002 0.000 0.989 85 E CA 1.211 57.609 56.400 -0.004 0.000 0.800 85 E CB -0.058 29.639 29.700 -0.005 0.000 0.746 85 E HN 0.318 nan 8.360 nan 0.000 0.452 86 Q N -0.419 119.396 119.800 0.025 0.000 2.224 86 Q HA -0.070 4.270 4.340 -0.000 0.000 0.203 86 Q C 2.265 178.315 176.000 0.084 0.000 0.970 86 Q CA 0.804 56.634 55.803 0.045 0.000 0.865 86 Q CB -0.021 28.750 28.738 0.055 0.000 0.922 86 Q HN 0.379 nan 8.270 nan 0.000 0.445 87 L N -0.011 121.261 121.223 0.083 0.000 2.131 87 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 87 L C 2.336 179.249 176.870 0.071 0.000 1.087 87 L CA 0.667 55.586 54.840 0.132 0.000 0.767 87 L CB -0.274 41.863 42.059 0.130 0.000 0.917 87 L HN 0.100 nan 8.230 nan 0.000 0.441 88 K N 0.253 120.658 120.400 0.008 0.000 2.077 88 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 88 K C -0.326 176.223 176.600 -0.085 0.000 1.051 88 K CA 2.045 58.314 56.287 -0.030 0.000 0.929 88 K CB -1.194 31.282 32.500 -0.040 0.000 0.715 88 K HN 0.292 nan 8.250 nan 0.000 0.451 89 P HA -0.099 nan 4.420 nan 0.000 0.221 89 P C 0.385 177.515 177.300 -0.285 0.000 1.150 89 P CA 1.325 64.251 63.100 -0.290 0.000 0.800 89 P CB 0.078 31.504 31.700 -0.456 0.000 0.787 90 H N -2.248 116.825 119.070 0.006 0.000 2.562 90 H HA 0.198 4.754 4.556 -0.000 0.000 0.267 90 H C 0.827 176.158 175.328 0.005 0.000 0.959 90 H CA -0.297 55.754 56.048 0.006 0.000 1.204 90 H CB -0.073 29.695 29.762 0.010 0.000 1.430 90 H HN 0.062 nan 8.280 nan 0.000 0.545 91 L N 1.040 122.318 121.223 0.091 0.000 2.421 91 L HA 0.272 4.612 4.340 -0.000 0.000 0.263 91 L C 0.020 176.903 176.870 0.022 0.000 1.122 91 L CA -0.296 54.579 54.840 0.059 0.000 0.804 91 L CB 1.407 43.501 42.059 0.059 0.000 1.150 91 L HN 0.230 nan 8.230 nan 0.000 0.457 92 E N 0.244 120.451 120.200 0.010 0.000 2.281 92 E HA 0.322 4.672 4.350 -0.000 0.000 0.262 92 E C -1.081 175.501 176.600 -0.029 0.000 0.933 92 E CA -1.085 55.311 56.400 -0.007 0.000 0.809 92 E CB 1.491 31.190 29.700 -0.002 0.000 1.242 92 E HN 0.229 nan 8.360 nan 0.000 0.418 93 K N 0.458 120.834 120.400 -0.040 0.000 2.504 93 K HA 0.134 4.454 4.320 -0.000 0.000 0.278 93 K C 0.790 177.345 176.600 -0.076 0.000 1.025 93 K CA 1.557 57.802 56.287 -0.070 0.000 1.093 93 K CB -0.078 32.393 32.500 -0.049 0.000 0.873 93 K HN 0.774 nan 8.250 nan 0.000 0.483 94 G N 2.151 110.853 108.800 -0.162 0.000 2.175 94 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 94 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 94 G C -0.278 174.629 174.900 0.011 0.000 0.982 94 G CA -0.065 44.985 45.100 -0.084 0.000 0.641 94 G HN 0.619 nan 8.290 nan 0.000 0.527 95 D N 0.208 120.597 120.400 -0.018 0.000 2.362 95 D HA 0.535 5.175 4.640 -0.000 0.000 0.242 95 D C 0.725 177.080 176.300 0.091 0.000 1.132 95 D CA 0.338 54.360 54.000 0.037 0.000 0.907 95 D CB 1.015 41.833 40.800 0.029 0.000 1.195 95 D HN 0.326 nan 8.370 nan 0.000 0.429 96 I N 1.171 121.805 120.570 0.107 0.000 2.410 96 I HA 0.183 4.353 4.170 -0.000 0.000 0.286 96 I C -0.517 175.675 176.117 0.126 0.000 1.009 96 I CA -0.828 60.555 61.300 0.138 0.000 1.111 96 I CB 1.853 39.906 38.000 0.088 0.000 1.262 96 I HN -0.110 nan 8.210 nan 0.000 0.443 97 V N 7.421 127.445 119.914 0.183 0.000 2.398 97 V HA 0.468 4.588 4.120 -0.000 0.000 0.286 97 V C -0.021 176.080 176.094 0.012 0.000 1.026 97 V CA -0.448 61.972 62.300 0.200 0.000 0.868 97 V CB 1.677 33.725 31.823 0.374 0.000 0.982 97 V HN 0.469 nan 8.190 nan 0.000 0.443 98 I N 3.752 124.311 120.570 -0.018 0.000 2.382 98 I HA 0.368 4.538 4.170 -0.000 0.000 0.286 98 I C -0.560 175.499 176.117 -0.096 0.000 1.002 98 I CA -0.336 60.884 61.300 -0.133 0.000 1.135 98 I CB 1.727 39.747 38.000 0.033 0.000 1.288 98 I HN 0.527 nan 8.210 nan 0.000 0.448 99 D N 4.925 125.182 120.400 -0.239 0.000 2.359 99 D HA 0.315 4.955 4.640 -0.000 0.000 0.230 99 D C 0.906 177.250 176.300 0.073 0.000 1.118 99 D CA -0.299 53.723 54.000 0.037 0.000 0.844 99 D CB 1.581 42.534 40.800 0.255 0.000 1.059 99 D HN 0.670 nan 8.370 nan 0.000 0.493 100 G N 2.627 111.481 108.800 0.090 0.000 3.189 100 G HA2 0.277 4.237 3.960 -0.000 0.000 0.225 100 G HA3 0.277 4.237 3.960 -0.000 0.000 0.225 100 G C 0.797 175.783 174.900 0.143 0.000 1.159 100 G CA -0.060 45.088 45.100 0.081 0.000 0.763 100 G HN 0.560 nan 8.290 nan 0.000 0.549 101 G N 0.203 109.109 108.800 0.176 0.000 2.651 101 G HA2 0.222 4.182 3.960 -0.000 0.000 0.260 101 G HA3 0.222 4.182 3.960 -0.000 0.000 0.260 101 G C 0.055 175.030 174.900 0.125 0.000 1.216 101 G CA -0.681 44.492 45.100 0.121 0.000 0.913 101 G HN 0.131 nan 8.290 nan 0.000 0.535 102 N N 0.866 119.604 118.700 0.063 0.000 3.050 102 N HA 0.101 4.841 4.740 -0.000 0.000 0.289 102 N C -0.021 175.554 175.510 0.108 0.000 1.209 102 N CA 0.302 53.390 53.050 0.063 0.000 1.154 102 N CB 0.291 38.785 38.487 0.013 0.000 1.444 102 N HN 0.237 nan 8.380 nan 0.000 0.529 103 T N 0.761 115.204 114.554 -0.184 0.000 2.882 103 T HA 0.104 4.454 4.350 -0.000 0.000 0.287 103 T C 0.116 174.787 174.700 -0.049 0.000 0.992 103 T CA -0.394 61.591 62.100 -0.192 0.000 1.076 103 T CB 1.014 69.540 68.868 -0.571 0.000 0.961 103 T HN 0.276 nan 8.240 nan 0.000 0.490 104 Y N 4.323 124.480 120.300 -0.239 0.000 2.569 104 Y HA 0.150 4.700 4.550 0.000 0.000 0.332 104 Y C 1.262 177.011 175.900 -0.252 0.000 1.120 104 Y CA -0.966 56.768 58.100 -0.609 0.000 1.416 104 Y CB 0.117 37.911 38.460 -1.110 0.000 1.210 104 Y HN 0.741 nan 8.280 nan 0.000 0.528 105 F N 3.578 123.138 119.950 -0.649 0.000 2.236 105 F HA -0.184 4.343 4.527 0.001 0.000 0.302 105 F C 1.362 176.944 175.800 -0.363 0.000 1.073 105 F CA 1.408 59.204 58.000 -0.340 0.000 1.336 105 F CB -0.447 38.460 39.000 -0.155 0.000 1.040 105 F HN 0.385 nan 8.300 nan 0.000 0.507 106 K N 0.343 119.818 120.400 -1.542 0.000 2.217 106 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 106 K C 1.592 177.961 176.600 -0.385 0.000 1.051 106 K CA 1.210 56.899 56.287 -0.996 0.000 0.952 106 K CB -0.301 31.649 32.500 -0.916 0.000 0.736 106 K HN 0.280 nan 8.250 nan 0.000 0.453 107 D N 0.297 120.543 120.400 -0.256 0.000 2.117 107 D HA -0.115 4.524 4.640 -0.000 0.000 0.197 107 D C 1.791 178.076 176.300 -0.024 0.000 0.987 107 D CA 1.335 55.281 54.000 -0.089 0.000 0.829 107 D CB -0.334 40.447 40.800 -0.031 0.000 0.961 107 D HN 0.100 nan 8.370 nan 0.000 0.460 108 T N 1.302 115.892 114.554 0.061 0.000 2.746 108 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 108 T C 1.992 176.795 174.700 0.170 0.000 1.039 108 T CA 1.047 63.312 62.100 0.274 0.000 1.142 108 T CB -0.170 68.947 68.868 0.415 0.000 0.866 108 T HN 0.257 nan 8.240 nan 0.000 0.444 109 Q N 0.441 120.272 119.800 0.052 0.000 2.061 109 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 109 Q C 2.559 178.562 176.000 0.006 0.000 0.984 109 Q CA 1.383 57.213 55.803 0.044 0.000 0.846 109 Q CB -0.206 28.524 28.738 -0.014 0.000 0.902 109 Q HN 0.425 nan 8.270 nan 0.000 0.421 110 R N 0.949 121.418 120.500 -0.050 0.000 2.073 110 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 110 R C 2.183 178.416 176.300 -0.111 0.000 1.134 110 R CA 1.423 57.482 56.100 -0.068 0.000 0.952 110 R CB 0.019 30.273 30.300 -0.077 0.000 0.850 110 R HN 0.119 nan 8.270 nan 0.000 0.433 111 R N 0.472 120.856 120.500 -0.194 0.000 2.081 111 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 111 R C 2.364 178.405 176.300 -0.432 0.000 1.131 111 R CA 1.486 57.330 56.100 -0.427 0.000 0.960 111 R CB -0.599 29.224 30.300 -0.794 0.000 0.856 111 R HN 0.384 nan 8.270 nan 0.000 0.436 112 N N 1.652 120.237 118.700 -0.192 0.000 2.043 112 N HA -0.248 4.492 4.740 -0.000 0.000 0.193 112 N C 1.633 177.166 175.510 0.039 0.000 1.037 112 N CA 1.669 54.768 53.050 0.081 0.000 0.851 112 N CB -0.038 38.600 38.487 0.252 0.000 1.027 112 N HN 0.189 nan 8.380 nan 0.000 0.422 113 K N 0.644 121.053 120.400 0.016 0.000 2.063 113 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 113 K C 1.813 178.407 176.600 -0.011 0.000 1.048 113 K CA 1.418 57.715 56.287 0.017 0.000 0.928 113 K CB -0.013 32.495 32.500 0.013 0.000 0.713 113 K HN 0.322 nan 8.250 nan 0.000 0.442 114 E N 0.457 120.626 120.200 -0.052 0.000 2.072 114 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 114 E C 2.141 178.708 176.600 -0.054 0.000 0.982 114 E CA 0.989 57.353 56.400 -0.059 0.000 0.803 114 E CB -0.021 29.628 29.700 -0.084 0.000 0.755 114 E HN 0.266 nan 8.360 nan 0.000 0.453 115 L N 0.748 121.929 121.223 -0.071 0.000 2.056 115 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 115 L C 2.593 179.459 176.870 -0.006 0.000 1.078 115 L CA 0.933 55.750 54.840 -0.037 0.000 0.749 115 L CB -0.451 41.594 42.059 -0.023 0.000 0.901 115 L HN 0.136 nan 8.230 nan 0.000 0.433 116 A N -0.023 122.810 122.820 0.022 0.000 1.908 116 A HA -0.268 4.052 4.320 -0.000 0.000 0.218 116 A C 2.138 179.727 177.584 0.008 0.000 1.181 116 A CA 1.881 53.939 52.037 0.036 0.000 0.627 116 A CB -0.542 18.504 19.000 0.076 0.000 0.818 116 A HN 0.465 nan 8.150 nan 0.000 0.445 117 E N -1.120 119.081 120.200 0.001 0.000 2.273 117 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 117 E C 0.547 177.138 176.600 -0.015 0.000 1.002 117 E CA 0.846 57.243 56.400 -0.005 0.000 0.828 117 E CB -0.097 29.598 29.700 -0.009 0.000 0.747 117 E HN 0.429 nan 8.360 nan 0.000 0.491 118 L N -0.865 120.344 121.223 -0.024 0.000 2.769 118 L HA 0.253 4.593 4.340 -0.000 0.000 0.240 118 L C 1.234 178.074 176.870 -0.051 0.000 1.163 118 L CA 0.637 55.457 54.840 -0.033 0.000 0.962 118 L CB 0.257 42.297 42.059 -0.033 0.000 1.258 118 L HN 0.129 nan 8.230 nan 0.000 0.513 119 G N 0.288 109.051 108.800 -0.062 0.000 2.166 119 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 119 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 119 G C 0.472 175.230 174.900 -0.238 0.000 0.986 119 G CA 0.459 45.486 45.100 -0.122 0.000 0.683 119 G HN 0.357 nan 8.290 nan 0.000 0.527 120 I N 0.547 121.021 120.570 -0.160 0.000 2.396 120 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 120 I C 0.777 176.842 176.117 -0.088 0.000 0.999 120 I CA -0.965 60.249 61.300 -0.143 0.000 1.310 120 I CB 0.862 38.851 38.000 -0.019 0.000 1.404 120 I HN 0.146 nan 8.210 nan 0.000 0.496 121 H N 4.916 124.054 119.070 0.113 0.000 2.482 121 H HA 0.432 4.988 4.556 -0.000 0.000 0.344 121 H C -1.166 174.307 175.328 0.241 0.000 1.151 121 H CA -0.367 55.768 56.048 0.145 0.000 1.300 121 H CB 1.492 31.314 29.762 0.098 0.000 1.494 121 H HN 0.409 nan 8.280 nan 0.000 0.542 122 F N 2.257 122.326 119.950 0.198 0.000 2.557 122 F HA 0.442 4.969 4.527 0.000 0.000 0.316 122 F C -1.497 174.372 175.800 0.116 0.000 1.141 122 F CA -0.852 57.227 58.000 0.133 0.000 0.922 122 F CB 0.865 39.926 39.000 0.101 0.000 1.194 122 F HN 0.373 nan 8.300 nan 0.000 0.443 123 I N 5.220 125.521 120.570 -0.448 0.000 2.382 123 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 123 I C 0.303 176.029 176.117 -0.650 0.000 1.002 123 I CA -0.740 60.353 61.300 -0.346 0.000 1.135 123 I CB 1.683 39.645 38.000 -0.063 0.000 1.288 123 I HN 0.766 nan 8.210 nan 0.000 0.448 124 G N 3.736 112.221 108.800 -0.524 0.000 2.320 124 G HA2 0.516 4.476 3.960 -0.000 0.000 0.300 124 G HA3 0.516 4.476 3.960 -0.000 0.000 0.300 124 G C -0.190 174.200 174.900 -0.850 0.000 1.126 124 G CA -0.227 44.523 45.100 -0.583 0.000 0.896 124 G HN 0.550 nan 8.290 nan 0.000 0.436 125 T N 0.195 114.243 114.554 -0.844 0.000 2.848 125 T HA 0.657 5.007 4.350 -0.000 0.000 0.285 125 T C 0.452 174.899 174.700 -0.421 0.000 0.995 125 T CA -0.346 61.394 62.100 -0.599 0.000 0.970 125 T CB 1.766 70.361 68.868 -0.455 0.000 0.976 125 T HN 0.691 nan 8.240 nan 0.000 0.441 126 G N 1.896 110.524 108.800 -0.287 0.000 2.406 126 G HA2 0.521 4.481 3.960 -0.000 0.000 0.251 126 G HA3 0.521 4.481 3.960 -0.000 0.000 0.251 126 G C -0.649 174.174 174.900 -0.130 0.000 1.271 126 G CA -0.514 44.541 45.100 -0.074 0.000 0.859 126 G HN 0.910 nan 8.290 nan 0.000 0.540 127 V N 1.516 121.384 119.914 -0.076 0.000 2.444 127 V HA 0.606 4.726 4.120 -0.000 0.000 0.294 127 V C 0.094 176.128 176.094 -0.100 0.000 1.022 127 V CA -0.691 61.553 62.300 -0.093 0.000 0.850 127 V CB 1.386 33.174 31.823 -0.059 0.000 0.992 127 V HN 0.797 nan 8.190 nan 0.000 0.426 128 S N 2.773 118.390 115.700 -0.138 0.000 2.542 128 S HA 0.832 5.302 4.470 -0.000 0.000 0.293 128 S C 0.586 175.107 174.600 -0.131 0.000 1.089 128 S CA 0.528 58.615 58.200 -0.189 0.000 0.961 128 S CB 1.778 64.719 63.200 -0.432 0.000 1.062 128 S HN 1.555 nan 8.310 nan 0.000 0.483 129 G N 1.653 110.392 108.800 -0.102 0.000 2.485 129 G HA2 0.313 4.273 3.960 -0.000 0.000 0.181 129 G HA3 0.313 4.273 3.960 -0.000 0.000 0.181 129 G C 1.154 176.016 174.900 -0.063 0.000 0.999 129 G CA 0.455 45.500 45.100 -0.092 0.000 0.721 129 G HN 2.037 nan 8.290 nan 0.000 0.486 130 G N 0.124 108.902 108.800 -0.037 0.000 2.642 130 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.231 130 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.231 130 G C 0.486 175.374 174.900 -0.019 0.000 1.338 130 G CA 0.785 45.876 45.100 -0.016 0.000 0.883 130 G HN 0.703 nan 8.290 nan 0.000 0.570 131 E N -0.317 119.877 120.200 -0.010 0.000 2.072 131 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 131 E C 2.363 178.960 176.600 -0.006 0.000 0.985 131 E CA 1.179 57.573 56.400 -0.010 0.000 0.801 131 E CB -0.056 29.640 29.700 -0.007 0.000 0.750 131 E HN 0.450 nan 8.360 nan 0.000 0.452 132 E N -0.013 120.185 120.200 -0.004 0.000 2.106 132 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 132 E C 2.126 178.718 176.600 -0.014 0.000 0.984 132 E CA 0.962 57.360 56.400 -0.003 0.000 0.806 132 E CB -0.443 29.258 29.700 0.001 0.000 0.750 132 E HN 0.331 nan 8.360 nan 0.000 0.458 133 G N 1.064 109.844 108.800 -0.032 0.000 2.418 133 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 133 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 133 G C 1.740 176.626 174.900 -0.024 0.000 1.158 133 G CA 1.246 46.320 45.100 -0.044 0.000 0.771 133 G HN 0.390 nan 8.290 nan 0.000 0.545 134 A N 0.381 123.191 122.820 -0.018 0.000 1.933 134 A HA 0.076 4.396 4.320 -0.000 0.000 0.218 134 A C 2.376 179.967 177.584 0.012 0.000 1.175 134 A CA 1.292 53.326 52.037 -0.006 0.000 0.628 134 A CB -0.415 18.579 19.000 -0.010 0.000 0.814 134 A HN 0.365 nan 8.150 nan 0.000 0.444 135 L N -1.463 119.769 121.223 0.015 0.000 2.056 135 L HA -0.153 4.186 4.340 -0.000 0.000 0.207 135 L C 2.385 179.274 176.870 0.032 0.000 1.078 135 L CA 1.971 56.830 54.840 0.031 0.000 0.749 135 L CB -0.192 41.886 42.059 0.031 0.000 0.901 135 L HN 0.392 nan 8.230 nan 0.000 0.433 136 K N -1.632 118.779 120.400 0.019 0.000 2.313 136 K HA 0.218 4.538 4.320 -0.000 0.000 0.197 136 K C 0.228 176.839 176.600 0.018 0.000 1.061 136 K CA 0.547 56.846 56.287 0.019 0.000 0.980 136 K CB 0.949 33.456 32.500 0.012 0.000 0.888 136 K HN 0.306 nan 8.250 nan 0.000 0.502 137 G N 2.946 111.751 108.800 0.008 0.000 2.509 137 G HA2 0.050 4.010 3.960 -0.000 0.000 0.216 137 G HA3 0.050 4.010 3.960 -0.000 0.000 0.216 137 G C -3.276 171.618 174.900 -0.010 0.000 3.092 137 G CA -0.824 44.282 45.100 0.009 0.000 0.700 137 G HN -0.212 nan 8.290 nan 0.000 0.451 138 P HA 0.510 nan 4.420 nan 0.000 0.279 138 P C 0.202 177.482 177.300 -0.034 0.000 1.276 138 P CA -0.328 62.750 63.100 -0.036 0.000 0.801 138 P CB 1.689 33.364 31.700 -0.042 0.000 1.127 139 S N -0.195 115.475 115.700 -0.050 0.000 2.537 139 S HA 0.522 4.992 4.470 -0.000 0.000 0.275 139 S C -0.282 174.263 174.600 -0.091 0.000 1.272 139 S CA -0.599 57.578 58.200 -0.039 0.000 1.050 139 S CB -0.757 62.445 63.200 0.003 0.000 0.961 139 S HN 0.217 nan 8.310 nan 0.000 0.496 140 I N 4.589 125.086 120.570 -0.122 0.000 2.499 140 I HA 0.354 4.524 4.170 -0.000 0.000 0.288 140 I C -0.591 175.356 176.117 -0.282 0.000 1.048 140 I CA -0.333 60.823 61.300 -0.240 0.000 1.062 140 I CB 2.010 39.813 38.000 -0.327 0.000 1.238 140 I HN 0.576 nan 8.210 nan 0.000 0.426 141 M N 7.824 127.233 119.600 -0.318 0.000 2.488 141 M HA 0.326 4.806 4.480 -0.000 0.000 0.204 141 M C -2.735 173.324 176.300 -0.401 0.000 0.969 141 M CA -1.498 53.621 55.300 -0.302 0.000 0.720 141 M CB 0.810 33.298 32.600 -0.187 0.000 1.427 141 M HN 0.111 nan 8.290 nan 0.000 0.427 142 P HA 0.509 nan 4.420 nan 0.000 0.288 142 P C -0.270 176.761 177.300 -0.449 0.000 1.267 142 P CA -0.034 62.819 63.100 -0.412 0.000 0.815 142 P CB 1.678 33.217 31.700 -0.268 0.000 0.989 143 G N 0.374 108.925 108.800 -0.416 0.000 2.682 143 G HA2 0.728 4.688 3.960 -0.000 0.000 0.300 143 G HA3 0.728 4.688 3.960 -0.000 0.000 0.300 143 G C -0.684 174.077 174.900 -0.231 0.000 1.391 143 G CA -0.593 44.216 45.100 -0.485 0.000 0.990 143 G HN 0.775 nan 8.290 nan 0.000 0.501 144 G N -0.054 108.686 108.800 -0.100 0.000 2.398 144 G HA2 0.375 4.335 3.960 -0.000 0.000 0.251 144 G HA3 0.375 4.335 3.960 -0.000 0.000 0.251 144 G C -1.305 173.709 174.900 0.189 0.000 1.277 144 G CA -0.859 44.284 45.100 0.072 0.000 0.927 144 G HN 0.761 nan 8.290 nan 0.000 0.477 145 Q N 0.322 120.207 119.800 0.142 0.000 2.313 145 Q HA 0.484 4.824 4.340 -0.000 0.000 0.266 145 Q C 1.230 177.234 176.000 0.006 0.000 0.989 145 Q CA -0.151 55.685 55.803 0.055 0.000 0.890 145 Q CB 1.703 30.384 28.738 -0.095 0.000 1.200 145 Q HN 0.567 nan 8.270 nan 0.000 0.396 146 K N 2.446 122.774 120.400 -0.121 0.000 2.009 146 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 146 K C 1.516 177.972 176.600 -0.240 0.000 1.049 146 K CA 1.964 58.000 56.287 -0.418 0.000 0.929 146 K CB 0.006 32.253 32.500 -0.421 0.000 0.714 146 K HN 0.774 nan 8.250 nan 0.000 0.440 147 E N -0.784 119.289 120.200 -0.211 0.000 2.118 147 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 147 E C 1.658 178.119 176.600 -0.232 0.000 0.992 147 E CA 1.258 57.536 56.400 -0.203 0.000 0.804 147 E CB -0.175 29.408 29.700 -0.195 0.000 0.741 147 E HN 0.393 nan 8.360 nan 0.000 0.458 148 A N 0.833 123.459 122.820 -0.324 0.000 1.929 148 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 148 A C 2.152 179.684 177.584 -0.087 0.000 1.176 148 A CA 1.431 53.335 52.037 -0.223 0.000 0.628 148 A CB -0.818 18.047 19.000 -0.225 0.000 0.816 148 A HN 0.509 nan 8.150 nan 0.000 0.444 149 H N -0.388 118.624 119.070 -0.096 0.000 2.353 149 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 149 H C 2.007 177.291 175.328 -0.074 0.000 1.090 149 H CA 1.996 58.041 56.048 -0.006 0.000 1.327 149 H CB 0.028 29.862 29.762 0.121 0.000 1.383 149 H HN 0.469 nan 8.280 nan 0.000 0.508 150 E N 1.071 121.149 120.200 -0.204 0.000 2.118 150 E HA -0.116 4.233 4.350 -0.000 0.000 0.195 150 E C 2.689 179.143 176.600 -0.243 0.000 0.992 150 E CA 1.022 57.287 56.400 -0.224 0.000 0.804 150 E CB -0.505 29.117 29.700 -0.129 0.000 0.741 150 E HN 0.558 nan 8.360 nan 0.000 0.458 151 L N -0.686 120.413 121.223 -0.207 0.000 2.083 151 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 151 L C 2.385 179.089 176.870 -0.276 0.000 1.083 151 L CA 1.032 55.759 54.840 -0.188 0.000 0.752 151 L CB -0.278 41.705 42.059 -0.126 0.000 0.899 151 L HN 0.106 nan 8.230 nan 0.000 0.433 152 V N -0.734 118.938 119.914 -0.403 0.000 3.644 152 V HA -0.019 4.101 4.120 -0.000 0.000 0.267 152 V C 2.485 178.088 176.094 -0.818 0.000 1.277 152 V CA 0.475 62.396 62.300 -0.632 0.000 1.096 152 V CB -0.094 31.299 31.823 -0.716 0.000 0.828 152 V HN 0.358 nan 8.190 nan 0.000 0.446 153 R N 1.166 121.281 120.500 -0.642 0.000 2.096 153 R HA -0.157 4.183 4.340 -0.000 0.000 0.240 153 R C -0.400 175.764 176.300 -0.225 0.000 1.139 153 R CA 2.468 58.296 56.100 -0.454 0.000 0.952 153 R CB -1.273 28.754 30.300 -0.455 0.000 0.854 153 R HN 0.464 nan 8.270 nan 0.000 0.436 154 P HA -0.127 nan 4.420 nan 0.000 0.216 154 P C 1.131 178.357 177.300 -0.122 0.000 1.150 154 P CA 1.331 64.379 63.100 -0.087 0.000 0.837 154 P CB -0.054 31.630 31.700 -0.027 0.000 0.786 155 I N -2.058 118.284 120.570 -0.379 0.000 2.142 155 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 155 I C 2.126 178.150 176.117 -0.154 0.000 1.078 155 I CA 1.462 62.458 61.300 -0.507 0.000 1.343 155 I CB -0.809 36.740 38.000 -0.752 0.000 1.046 155 I HN -0.152 nan 8.210 nan 0.000 0.405 156 F N 1.334 121.199 119.950 -0.141 0.000 2.091 156 F HA -0.229 4.297 4.527 -0.000 0.000 0.299 156 F C 2.601 178.382 175.800 -0.032 0.000 1.103 156 F CA 1.402 59.358 58.000 -0.072 0.000 1.228 156 F CB -1.120 37.852 39.000 -0.046 0.000 0.984 156 F HN 0.150 nan 8.300 nan 0.000 0.477 157 E N -0.397 119.907 120.200 0.174 0.000 2.150 157 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 157 E C 2.348 179.006 176.600 0.096 0.000 0.985 157 E CA 0.868 57.336 56.400 0.114 0.000 0.814 157 E CB -0.262 29.489 29.700 0.084 0.000 0.752 157 E HN 0.332 nan 8.360 nan 0.000 0.466 158 A N 1.377 124.259 122.820 0.103 0.000 1.968 158 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 158 A C 2.196 179.847 177.584 0.111 0.000 1.169 158 A CA 1.001 53.115 52.037 0.127 0.000 0.638 158 A CB -0.553 18.584 19.000 0.228 0.000 0.812 158 A HN 0.399 nan 8.150 nan 0.000 0.446 159 I N -3.596 117.037 120.570 0.106 0.000 3.228 159 I HA 0.396 4.566 4.170 -0.000 0.000 0.279 159 I C 1.222 177.380 176.117 0.069 0.000 1.221 159 I CA 0.238 61.593 61.300 0.091 0.000 1.458 159 I CB -0.310 37.746 38.000 0.094 0.000 1.105 159 I HN 0.152 nan 8.210 nan 0.000 0.445 160 A N 2.063 124.924 122.820 0.069 0.000 2.448 160 A HA 0.604 4.924 4.320 -0.000 0.000 0.239 160 A C 0.777 178.383 177.584 0.037 0.000 1.080 160 A CA 0.210 52.272 52.037 0.042 0.000 0.779 160 A CB -0.096 18.928 19.000 0.040 0.000 1.026 160 A HN 0.558 nan 8.150 nan 0.000 0.499 161 A N 1.236 124.070 122.820 0.024 0.000 2.406 161 A HA 0.516 4.836 4.320 -0.000 0.000 0.243 161 A C 0.195 177.799 177.584 0.033 0.000 1.082 161 A CA -0.033 52.019 52.037 0.025 0.000 0.786 161 A CB 0.112 19.122 19.000 0.018 0.000 1.029 161 A HN 0.683 nan 8.150 nan 0.000 0.495 162 K N 0.868 121.289 120.400 0.034 0.000 2.324 162 K HA 0.579 4.899 4.320 -0.000 0.000 0.253 162 K C -1.565 175.057 176.600 0.038 0.000 0.932 162 K CA -0.615 55.694 56.287 0.036 0.000 0.799 162 K CB 1.929 34.450 32.500 0.034 0.000 1.154 162 K HN 0.304 nan 8.250 nan 0.000 0.425 163 V N 2.491 122.429 119.914 0.040 0.000 2.444 163 V HA 0.127 4.247 4.120 -0.000 0.000 0.294 163 V C -0.409 175.706 176.094 0.034 0.000 1.022 163 V CA -0.704 61.621 62.300 0.041 0.000 0.850 163 V CB 1.173 33.027 31.823 0.052 0.000 0.992 163 V HN 0.815 nan 8.190 nan 0.000 0.426 164 D N 4.376 124.794 120.400 0.030 0.000 2.689 164 D HA -0.194 4.446 4.640 -0.000 0.000 0.237 164 D C 1.366 177.680 176.300 0.023 0.000 1.148 164 D CA 1.609 55.623 54.000 0.024 0.000 0.656 164 D CB -1.025 39.787 40.800 0.021 0.000 1.050 164 D HN 1.408 nan 8.370 nan 0.000 0.426 165 G N -0.647 108.168 108.800 0.024 0.000 2.189 165 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.267 165 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.267 165 G C 0.061 174.977 174.900 0.026 0.000 0.975 165 G CA 0.587 45.702 45.100 0.024 0.000 0.644 165 G HN 0.424 nan 8.290 nan 0.000 0.537 166 E N 1.326 121.543 120.200 0.028 0.000 2.115 166 E HA 0.379 4.728 4.350 -0.000 0.000 0.282 166 E C -2.371 174.249 176.600 0.033 0.000 0.987 166 E CA -1.997 54.420 56.400 0.029 0.000 0.797 166 E CB 1.436 31.151 29.700 0.026 0.000 1.086 166 E HN 0.170 nan 8.360 nan 0.000 0.397 167 P HA 0.010 nan 4.420 nan 0.000 0.266 167 P C -0.187 177.133 177.300 0.034 0.000 1.195 167 P CA -0.148 62.977 63.100 0.042 0.000 0.768 167 P CB 0.527 32.259 31.700 0.054 0.000 0.838 168 C N 2.823 122.141 119.300 0.031 0.000 3.057 168 C HA 0.421 4.881 4.460 -0.000 0.000 0.563 168 C C 0.789 175.777 174.990 -0.003 0.000 1.129 168 C CA 0.524 59.556 59.018 0.023 0.000 1.284 168 C CB -1.947 25.816 27.740 0.038 0.000 1.532 168 C HN 0.565 nan 8.230 nan 0.000 0.631 169 T N 0.089 114.639 114.554 -0.007 0.000 2.977 169 T HA 0.553 4.903 4.350 -0.000 0.000 0.345 169 T C -1.077 173.623 174.700 0.001 0.000 1.562 169 T CA -0.061 62.021 62.100 -0.030 0.000 1.090 169 T CB 1.928 70.790 68.868 -0.010 0.000 1.383 169 T HN 0.375 nan 8.240 nan 0.000 0.484 170 T N 1.808 116.342 114.554 -0.033 0.000 2.830 170 T HA 0.466 4.816 4.350 -0.000 0.000 0.322 170 T C -1.967 172.662 174.700 -0.117 0.000 1.501 170 T CA -0.523 61.567 62.100 -0.017 0.000 1.036 170 T CB 1.018 69.843 68.868 -0.071 0.000 1.379 170 T HN 0.598 nan 8.240 nan 0.000 0.493 171 Y N 5.095 125.190 120.300 -0.342 0.000 2.587 171 Y HA 0.280 4.830 4.550 -0.000 0.000 0.344 171 Y C 1.207 176.871 175.900 -0.393 0.000 1.061 171 Y CA -0.485 57.233 58.100 -0.637 0.000 1.370 171 Y CB -0.021 38.029 38.460 -0.683 0.000 1.163 171 Y HN 0.548 nan 8.280 nan 0.000 0.527 172 I N 4.551 124.635 120.570 -0.810 0.000 2.277 172 I HA 0.084 4.254 4.170 -0.000 0.000 0.243 172 I C 1.374 177.009 176.117 -0.803 0.000 1.094 172 I CA 1.636 62.533 61.300 -0.671 0.000 1.393 172 I CB -1.219 36.425 38.000 -0.594 0.000 1.078 172 I HN 0.792 nan 8.210 nan 0.000 0.417 173 G N 0.049 108.110 108.800 -1.231 0.000 2.323 173 G HA2 0.296 4.256 3.960 -0.000 0.000 0.291 173 G HA3 0.296 4.256 3.960 -0.000 0.000 0.291 173 G C -3.143 171.235 174.900 -0.869 0.000 1.278 173 G CA -0.607 43.921 45.100 -0.953 0.000 0.860 173 G HN -0.169 nan 8.290 nan 0.000 0.504 174 P HA 0.375 nan 4.420 nan 0.000 0.277 174 P C 0.466 177.658 177.300 -0.179 0.000 1.271 174 P CA 0.686 63.726 63.100 -0.099 0.000 0.795 174 P CB 0.630 32.411 31.700 0.135 0.000 1.101 175 D N -0.301 120.112 120.400 0.020 0.000 3.910 175 D HA -0.287 4.353 4.640 -0.000 0.000 0.153 175 D C 1.100 177.396 176.300 -0.007 0.000 0.802 175 D CA 1.920 55.976 54.000 0.092 0.000 1.009 175 D CB -1.960 38.974 40.800 0.223 0.000 0.453 175 D HN 0.546 nan 8.370 nan 0.000 0.422 176 G N -0.827 108.010 108.800 0.063 0.000 3.371 176 G HA2 0.461 4.420 3.960 -0.000 0.000 0.248 176 G HA3 0.461 4.420 3.960 -0.000 0.000 0.248 176 G C 1.274 176.017 174.900 -0.262 0.000 1.161 176 G CA 0.759 45.905 45.100 0.077 0.000 0.796 176 G HN 0.809 nan 8.290 nan 0.000 0.539 177 A N 0.830 123.102 122.820 -0.913 0.000 1.917 177 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 177 A C 2.568 179.718 177.584 -0.723 0.000 1.182 177 A CA 2.195 53.315 52.037 -1.528 0.000 0.633 177 A CB -0.710 17.252 19.000 -1.730 0.000 0.819 177 A HN 0.466 nan 8.150 nan 0.000 0.448 178 G N -1.701 106.781 108.800 -0.530 0.000 2.394 178 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 178 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 178 G C 1.411 176.183 174.900 -0.213 0.000 1.176 178 G CA 1.047 45.909 45.100 -0.396 0.000 0.786 178 G HN 0.753 nan 8.290 nan 0.000 0.533 179 H N -1.846 117.144 119.070 -0.132 0.000 2.421 179 H HA -0.089 4.467 4.556 0.000 0.000 0.298 179 H C 2.160 177.486 175.328 -0.003 0.000 1.087 179 H CA 1.178 57.214 56.048 -0.020 0.000 1.330 179 H CB -0.000 29.792 29.762 0.050 0.000 1.388 179 H HN 0.422 nan 8.280 nan 0.000 0.526 180 Y N 0.571 120.821 120.300 -0.083 0.000 2.145 180 Y HA -0.235 4.315 4.550 -0.000 0.000 0.286 180 Y C 2.317 178.139 175.900 -0.130 0.000 1.145 180 Y CA 1.235 59.191 58.100 -0.240 0.000 1.148 180 Y CB -0.346 37.828 38.460 -0.477 0.000 0.981 180 Y HN -0.051 nan 8.280 nan 0.000 0.507 181 V N 0.552 120.492 119.914 0.044 0.000 2.515 181 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 181 V C 2.246 178.397 176.094 0.095 0.000 1.058 181 V CA 2.075 64.413 62.300 0.062 0.000 1.064 181 V CB -0.604 31.206 31.823 -0.021 0.000 0.675 181 V HN 0.258 nan 8.190 nan 0.000 0.461 182 K N 0.645 121.081 120.400 0.060 0.000 2.097 182 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 182 K C 2.112 178.753 176.600 0.069 0.000 1.050 182 K CA 1.797 58.134 56.287 0.083 0.000 0.938 182 K CB -0.425 32.132 32.500 0.095 0.000 0.718 182 K HN 0.439 nan 8.250 nan 0.000 0.442 183 M N -0.184 119.428 119.600 0.020 0.000 2.086 183 M HA -0.148 4.332 4.480 -0.000 0.000 0.261 183 M C 1.526 177.751 176.300 -0.124 0.000 1.067 183 M CA 1.729 57.022 55.300 -0.011 0.000 1.116 183 M CB -0.010 32.576 32.600 -0.022 0.000 1.348 183 M HN 0.028 nan 8.290 nan 0.000 0.407 184 V N 0.370 120.171 119.914 -0.189 0.000 2.407 184 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 184 V C 2.637 178.617 176.094 -0.190 0.000 1.055 184 V CA 2.204 64.390 62.300 -0.190 0.000 1.049 184 V CB -1.541 30.189 31.823 -0.155 0.000 0.662 184 V HN 0.642 nan 8.190 nan 0.000 0.455 185 H N 0.913 119.853 119.070 -0.217 0.000 2.319 185 H HA -0.248 4.308 4.556 -0.000 0.000 0.297 185 H C 2.285 177.437 175.328 -0.293 0.000 1.097 185 H CA 2.436 58.243 56.048 -0.402 0.000 1.285 185 H CB -0.321 29.190 29.762 -0.418 0.000 1.368 185 H HN 0.539 nan 8.280 nan 0.000 0.495 186 N N -0.309 118.297 118.700 -0.157 0.000 2.069 186 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 186 N C 2.256 177.558 175.510 -0.347 0.000 1.031 186 N CA 1.025 53.961 53.050 -0.190 0.000 0.852 186 N CB -0.273 38.119 38.487 -0.158 0.000 1.018 186 N HN 0.437 nan 8.380 nan 0.000 0.423 187 G N 1.512 110.094 108.800 -0.363 0.000 2.459 187 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 187 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 187 G C 1.563 176.290 174.900 -0.288 0.000 1.183 187 G CA 0.685 45.566 45.100 -0.366 0.000 0.776 187 G HN 0.289 nan 8.290 nan 0.000 0.552 188 I N 0.629 120.989 120.570 -0.350 0.000 2.264 188 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 188 I C 2.681 178.620 176.117 -0.297 0.000 1.111 188 I CA 1.583 62.639 61.300 -0.408 0.000 1.382 188 I CB -0.227 37.396 38.000 -0.628 0.000 1.060 188 I HN 0.356 nan 8.210 nan 0.000 0.418 189 E N 0.615 120.627 120.200 -0.313 0.000 2.058 189 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 189 E C 2.316 178.928 176.600 0.021 0.000 0.997 189 E CA 1.715 58.018 56.400 -0.162 0.000 0.801 189 E CB -0.139 29.449 29.700 -0.187 0.000 0.746 189 E HN 0.411 nan 8.360 nan 0.000 0.450 190 Y N 0.349 120.534 120.300 -0.191 0.000 2.128 190 Y HA -0.121 4.429 4.550 -0.000 0.000 0.284 190 Y C 2.499 178.318 175.900 -0.136 0.000 1.154 190 Y CA 1.329 59.334 58.100 -0.159 0.000 1.149 190 Y CB -1.203 37.147 38.460 -0.184 0.000 0.976 190 Y HN 0.199 nan 8.280 nan 0.000 0.505 191 G N -0.146 108.666 108.800 0.020 0.000 2.491 191 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 191 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 191 G C 1.397 176.294 174.900 -0.006 0.000 1.180 191 G CA 1.419 46.503 45.100 -0.026 0.000 0.774 191 G HN 0.295 nan 8.290 nan 0.000 0.562 192 D N 0.411 120.813 120.400 0.004 0.000 2.116 192 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 192 D C 2.627 178.942 176.300 0.026 0.000 0.998 192 D CA 1.015 55.038 54.000 0.038 0.000 0.836 192 D CB -0.354 40.484 40.800 0.063 0.000 0.951 192 D HN 0.327 nan 8.370 nan 0.000 0.449 193 M N -0.109 119.483 119.600 -0.012 0.000 2.117 193 M HA -0.209 4.271 4.480 -0.000 0.000 0.262 193 M C 2.220 178.509 176.300 -0.017 0.000 1.065 193 M CA 1.256 56.532 55.300 -0.040 0.000 1.114 193 M CB -0.114 32.419 32.600 -0.113 0.000 1.361 193 M HN -0.083 nan 8.290 nan 0.000 0.408 194 Q N 1.043 120.830 119.800 -0.023 0.000 2.020 194 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 194 Q C 1.767 177.794 176.000 0.045 0.000 0.982 194 Q CA 1.816 57.615 55.803 -0.006 0.000 0.838 194 Q CB -0.529 28.195 28.738 -0.023 0.000 0.899 194 Q HN 0.538 nan 8.270 nan 0.000 0.423 195 L N -0.246 121.008 121.223 0.051 0.000 2.079 195 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 195 L C 2.421 179.381 176.870 0.150 0.000 1.081 195 L CA 1.146 56.034 54.840 0.080 0.000 0.752 195 L CB -0.480 41.610 42.059 0.053 0.000 0.896 195 L HN 0.288 nan 8.230 nan 0.000 0.433 196 I N -0.294 120.379 120.570 0.172 0.000 2.252 196 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 196 I C 2.785 179.109 176.117 0.344 0.000 1.102 196 I CA 1.079 62.555 61.300 0.295 0.000 1.385 196 I CB -0.386 37.739 38.000 0.207 0.000 1.064 196 I HN 0.192 nan 8.210 nan 0.000 0.414 197 A N 0.405 123.362 122.820 0.229 0.000 1.908 197 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 197 A C 2.195 179.962 177.584 0.305 0.000 1.181 197 A CA 1.811 54.015 52.037 0.279 0.000 0.627 197 A CB -0.595 18.479 19.000 0.123 0.000 0.818 197 A HN 0.448 nan 8.150 nan 0.000 0.445 198 E N -0.378 119.954 120.200 0.220 0.000 2.110 198 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 198 E C 2.314 179.080 176.600 0.277 0.000 0.988 198 E CA 0.941 57.470 56.400 0.215 0.000 0.804 198 E CB -0.270 29.514 29.700 0.140 0.000 0.745 198 E HN 0.637 nan 8.360 nan 0.000 0.458 199 A N 0.932 123.950 122.820 0.329 0.000 1.873 199 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 199 A C 2.069 179.922 177.584 0.448 0.000 1.186 199 A CA 1.415 53.673 52.037 0.368 0.000 0.616 199 A CB -0.789 18.496 19.000 0.475 0.000 0.823 199 A HN 0.426 nan 8.150 nan 0.000 0.442 200 Y N -0.501 120.087 120.300 0.480 0.000 2.053 200 Y HA -0.276 4.274 4.550 -0.000 0.000 0.277 200 Y C 2.009 178.108 175.900 0.333 0.000 1.159 200 Y CA 1.761 60.123 58.100 0.437 0.000 1.125 200 Y CB -1.097 37.645 38.460 0.471 0.000 0.969 200 Y HN 0.305 nan 8.280 nan 0.000 0.492 201 F N -0.578 119.219 119.950 -0.255 0.000 2.126 201 F HA -0.269 4.258 4.527 0.000 0.000 0.299 201 F C 2.140 177.919 175.800 -0.035 0.000 1.096 201 F CA 0.843 58.663 58.000 -0.301 0.000 1.255 201 F CB -0.226 38.716 39.000 -0.097 0.000 0.997 201 F HN 0.185 nan 8.300 nan 0.000 0.479 202 L N 0.207 121.530 121.223 0.165 0.000 2.012 202 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 202 L C 2.214 179.153 176.870 0.116 0.000 1.073 202 L CA 1.740 56.670 54.840 0.151 0.000 0.748 202 L CB -1.298 40.880 42.059 0.199 0.000 0.891 202 L HN 0.169 nan 8.230 nan 0.000 0.431 203 L N -0.855 120.429 121.223 0.102 0.000 2.046 203 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 203 L C 2.551 179.369 176.870 -0.086 0.000 1.077 203 L CA 1.339 56.204 54.840 0.041 0.000 0.747 203 L CB -0.601 41.461 42.059 0.006 0.000 0.896 203 L HN 0.293 nan 8.230 nan 0.000 0.432 204 K N -0.841 119.448 120.400 -0.185 0.000 2.057 204 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 204 K C 2.088 178.382 176.600 -0.510 0.000 1.049 204 K CA 1.387 57.450 56.287 -0.373 0.000 0.931 204 K CB 0.036 32.180 32.500 -0.595 0.000 0.714 204 K HN 0.406 nan 8.250 nan 0.000 0.440 205 H N -0.965 117.902 119.070 -0.338 0.000 2.476 205 H HA 0.058 4.614 4.556 -0.000 0.000 0.292 205 H C 2.181 177.357 175.328 -0.254 0.000 1.019 205 H CA 0.976 56.820 56.048 -0.341 0.000 1.330 205 H CB 0.376 29.832 29.762 -0.511 0.000 1.451 205 H HN 0.005 nan 8.280 nan 0.000 0.535 206 V N 0.887 120.701 119.914 -0.167 0.000 2.379 206 V HA -0.135 3.984 4.120 -0.000 0.000 0.245 206 V C 1.899 177.779 176.094 -0.356 0.000 1.044 206 V CA 1.164 63.240 62.300 -0.374 0.000 1.036 206 V CB -0.112 31.252 31.823 -0.766 0.000 0.664 206 V HN 0.149 nan 8.190 nan 0.000 0.453 207 L N 0.069 121.146 121.223 -0.242 0.000 2.664 207 L HA 0.462 4.802 4.340 -0.000 0.000 0.233 207 L C 1.662 178.479 176.870 -0.088 0.000 1.113 207 L CA 1.005 55.760 54.840 -0.142 0.000 0.896 207 L CB -0.564 41.447 42.059 -0.081 0.000 1.163 207 L HN 0.468 nan 8.230 nan 0.000 0.497 208 G N 0.316 109.045 108.800 -0.118 0.000 2.221 208 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.265 208 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.265 208 G C 0.492 175.332 174.900 -0.099 0.000 1.041 208 G CA 0.231 45.266 45.100 -0.109 0.000 0.807 208 G HN 0.253 nan 8.290 nan 0.000 0.502 209 M N 1.615 121.147 119.600 -0.113 0.000 2.219 209 M HA 0.213 4.693 4.480 -0.000 0.000 0.353 209 M C 0.819 177.065 176.300 -0.090 0.000 1.304 209 M CA -0.118 55.122 55.300 -0.099 0.000 1.115 209 M CB 0.375 32.905 32.600 -0.116 0.000 1.664 209 M HN 0.507 nan 8.290 nan 0.000 0.459 210 D N 2.702 123.059 120.400 -0.072 0.000 2.423 210 D HA 0.272 4.911 4.640 -0.000 0.000 0.255 210 D C 0.739 176.990 176.300 -0.082 0.000 1.174 210 D CA -0.414 53.559 54.000 -0.046 0.000 1.008 210 D CB 0.718 41.505 40.800 -0.021 0.000 1.101 210 D HN 0.604 nan 8.370 nan 0.000 0.516 211 A N 0.613 123.420 122.820 -0.022 0.000 1.892 211 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 211 A C 2.231 179.802 177.584 -0.021 0.000 1.188 211 A CA 2.972 55.007 52.037 -0.003 0.000 0.631 211 A CB -1.266 17.848 19.000 0.189 0.000 0.822 211 A HN 0.736 nan 8.150 nan 0.000 0.447 212 A N 0.658 123.485 122.820 0.012 0.000 1.883 212 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 212 A C 1.952 179.551 177.584 0.025 0.000 1.186 212 A CA 1.827 53.888 52.037 0.039 0.000 0.624 212 A CB -0.682 18.331 19.000 0.021 0.000 0.822 212 A HN 0.798 nan 8.150 nan 0.000 0.444 213 E N -0.122 120.048 120.200 -0.050 0.000 2.285 213 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 213 E C 1.795 178.287 176.600 -0.181 0.000 0.997 213 E CA 0.705 57.049 56.400 -0.092 0.000 0.845 213 E CB -0.422 29.225 29.700 -0.088 0.000 0.782 213 E HN 0.572 nan 8.360 nan 0.000 0.491 214 L N 0.989 122.050 121.223 -0.269 0.000 2.046 214 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 214 L C 2.788 179.537 176.870 -0.203 0.000 1.077 214 L CA 1.743 56.325 54.840 -0.431 0.000 0.747 214 L CB -0.690 40.706 42.059 -1.106 0.000 0.896 214 L HN 0.248 nan 8.230 nan 0.000 0.432 215 H N 0.551 119.536 119.070 -0.141 0.000 2.289 215 H HA -0.226 4.330 4.556 -0.000 0.000 0.296 215 H C 2.092 177.412 175.328 -0.014 0.000 1.091 215 H CA 2.275 58.349 56.048 0.044 0.000 1.274 215 H CB -0.053 29.745 29.762 0.060 0.000 1.364 215 H HN 0.321 nan 8.280 nan 0.000 0.490 216 E N -0.395 119.626 120.200 -0.298 0.000 2.049 216 E HA -0.190 4.159 4.350 -0.000 0.000 0.198 216 E C 2.497 178.876 176.600 -0.369 0.000 1.007 216 E CA 1.689 57.891 56.400 -0.329 0.000 0.809 216 E CB -0.185 29.420 29.700 -0.158 0.000 0.749 216 E HN 0.326 nan 8.360 nan 0.000 0.450 217 V N 0.609 120.263 119.914 -0.434 0.000 2.261 217 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 217 V C 2.029 177.491 176.094 -1.052 0.000 1.047 217 V CA 1.827 63.671 62.300 -0.760 0.000 1.015 217 V CB -0.546 30.723 31.823 -0.924 0.000 0.642 217 V HN 0.184 nan 8.190 nan 0.000 0.446 218 F N 0.520 120.042 119.950 -0.715 0.000 2.234 218 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 218 F C 2.381 178.063 175.800 -0.196 0.000 1.087 218 F CA 1.175 58.921 58.000 -0.424 0.000 1.340 218 F CB -0.782 38.118 39.000 -0.167 0.000 1.031 218 F HN 0.076 nan 8.300 nan 0.000 0.500 219 A N -0.539 122.206 122.820 -0.126 0.000 1.902 219 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 219 A C 2.198 179.752 177.584 -0.051 0.000 1.181 219 A CA 1.985 53.948 52.037 -0.124 0.000 0.623 219 A CB -0.881 17.909 19.000 -0.349 0.000 0.818 219 A HN 0.370 nan 8.150 nan 0.000 0.443 220 D N -1.471 118.869 120.400 -0.100 0.000 2.117 220 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 220 D C 1.705 178.099 176.300 0.156 0.000 0.982 220 D CA 1.246 55.246 54.000 -0.000 0.000 0.828 220 D CB -0.169 40.612 40.800 -0.032 0.000 0.967 220 D HN 0.576 nan 8.370 nan 0.000 0.464 221 W N 1.396 122.646 121.300 -0.082 0.000 2.338 221 W HA -0.104 4.556 4.660 -0.000 0.000 0.304 221 W C 2.120 178.627 176.519 -0.021 0.000 1.212 221 W CA 0.492 57.790 57.345 -0.077 0.000 1.264 221 W CB -1.567 27.825 29.460 -0.113 0.000 1.142 221 W HN 0.099 nan 8.180 nan 0.000 0.512 222 N N 0.270 119.117 118.700 0.245 0.000 2.573 222 N HA -0.112 4.628 4.740 -0.000 0.000 0.187 222 N C 1.286 176.861 175.510 0.109 0.000 1.107 222 N CA 0.919 54.069 53.050 0.166 0.000 0.918 222 N CB -0.164 38.414 38.487 0.150 0.000 0.966 222 N HN 0.104 nan 8.380 nan 0.000 0.448 223 K N -1.311 119.144 120.400 0.092 0.000 2.426 223 K HA 0.172 4.492 4.320 -0.000 0.000 0.193 223 K C 1.031 177.657 176.600 0.043 0.000 1.028 223 K CA 0.226 56.549 56.287 0.061 0.000 1.047 223 K CB 0.600 33.128 32.500 0.048 0.000 0.821 223 K HN 0.102 nan 8.250 nan 0.000 0.513 224 G N 1.235 110.056 108.800 0.035 0.000 3.008 224 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.181 224 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.181 224 G C 0.475 175.354 174.900 -0.035 0.000 1.309 224 G CA -0.361 44.732 45.100 -0.013 0.000 1.009 224 G HN 0.168 nan 8.290 nan 0.000 0.584 225 E N -0.595 119.533 120.200 -0.120 0.000 2.267 225 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 225 E C 1.724 178.251 176.600 -0.121 0.000 0.998 225 E CA 0.665 56.968 56.400 -0.162 0.000 0.830 225 E CB -0.108 29.358 29.700 -0.391 0.000 0.751 225 E HN 0.163 nan 8.360 nan 0.000 0.491 226 L N 2.222 123.359 121.223 -0.143 0.000 2.551 226 L HA 0.026 4.366 4.340 -0.000 0.000 0.228 226 L C 0.917 177.850 176.870 0.106 0.000 1.153 226 L CA 0.539 55.380 54.840 0.002 0.000 0.851 226 L CB -1.704 40.351 42.059 -0.008 0.000 0.959 226 L HN 0.270 nan 8.230 nan 0.000 0.451 227 N N 1.524 120.284 118.700 0.101 0.000 2.236 227 N HA -0.087 4.653 4.740 -0.000 0.000 0.274 227 N C -0.395 175.210 175.510 0.159 0.000 1.339 227 N CA 0.836 53.962 53.050 0.127 0.000 0.845 227 N CB 0.468 39.019 38.487 0.106 0.000 1.091 227 N HN 0.331 nan 8.380 nan 0.000 0.489 228 S N 3.365 119.164 115.700 0.165 0.000 2.578 228 S HA 0.060 4.530 4.470 -0.000 0.000 0.272 228 S C 0.346 175.065 174.600 0.200 0.000 1.145 228 S CA -0.895 57.421 58.200 0.193 0.000 0.835 228 S CB 0.497 63.807 63.200 0.183 0.000 1.104 228 S HN 0.515 nan 8.310 nan 0.000 0.458 229 Y N 1.743 122.104 120.300 0.101 0.000 2.114 229 Y HA -0.093 4.457 4.550 -0.000 0.000 0.282 229 Y C 1.750 177.685 175.900 0.058 0.000 1.165 229 Y CA 2.161 60.307 58.100 0.076 0.000 1.148 229 Y CB -0.477 38.029 38.460 0.075 0.000 0.972 229 Y HN 0.699 nan 8.280 nan 0.000 0.504 230 L N -0.749 120.452 121.223 -0.036 0.000 2.017 230 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 230 L C 2.414 179.218 176.870 -0.111 0.000 1.073 230 L CA 0.980 55.735 54.840 -0.142 0.000 0.745 230 L CB -0.596 41.457 42.059 -0.010 0.000 0.894 230 L HN 0.254 nan 8.230 nan 0.000 0.432 231 I N -0.023 120.566 120.570 0.032 0.000 2.163 231 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 231 I C 2.526 178.673 176.117 0.049 0.000 1.085 231 I CA 1.554 62.928 61.300 0.123 0.000 1.347 231 I CB -1.137 37.017 38.000 0.257 0.000 1.044 231 I HN 0.466 nan 8.210 nan 0.000 0.408 232 E N 1.641 121.854 120.200 0.021 0.000 2.065 232 E HA -0.266 4.084 4.350 -0.000 0.000 0.201 232 E C 2.308 178.857 176.600 -0.085 0.000 1.016 232 E CA 2.454 58.856 56.400 0.003 0.000 0.818 232 E CB -0.233 29.487 29.700 0.035 0.000 0.749 232 E HN 0.644 nan 8.360 nan 0.000 0.453 233 I N -1.296 119.126 120.570 -0.247 0.000 2.546 233 I HA -0.113 4.057 4.170 -0.000 0.000 0.255 233 I C 2.127 178.082 176.117 -0.270 0.000 1.163 233 I CA 1.359 62.483 61.300 -0.292 0.000 1.457 233 I CB -0.417 37.292 38.000 -0.484 0.000 1.092 233 I HN -0.057 nan 8.210 nan 0.000 0.434 234 T N 1.651 116.031 114.554 -0.290 0.000 2.708 234 T HA -0.052 4.298 4.350 -0.000 0.000 0.266 234 T C 2.209 176.749 174.700 -0.267 0.000 1.037 234 T CA 1.685 63.533 62.100 -0.420 0.000 1.146 234 T CB -0.392 68.128 68.868 -0.579 0.000 0.865 234 T HN 0.585 nan 8.240 nan 0.000 0.435 235 A N 1.669 124.462 122.820 -0.046 0.000 1.908 235 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 235 A C 2.141 179.889 177.584 0.272 0.000 1.181 235 A CA 2.195 54.344 52.037 0.188 0.000 0.627 235 A CB -0.837 18.252 19.000 0.149 0.000 0.818 235 A HN 0.488 nan 8.150 nan 0.000 0.445 236 D N -0.449 119.992 120.400 0.069 0.000 2.149 236 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 236 D C 1.691 177.928 176.300 -0.105 0.000 0.972 236 D CA 1.016 55.012 54.000 -0.006 0.000 0.835 236 D CB -0.256 40.521 40.800 -0.039 0.000 0.966 236 D HN 0.465 nan 8.370 nan 0.000 0.476 237 I N -0.432 120.004 120.570 -0.223 0.000 2.194 237 I HA -0.279 3.891 4.170 -0.000 0.000 0.246 237 I C 1.670 177.571 176.117 -0.360 0.000 1.093 237 I CA 0.967 62.047 61.300 -0.368 0.000 1.355 237 I CB -0.288 37.366 38.000 -0.576 0.000 1.046 237 I HN 0.009 nan 8.210 nan 0.000 0.413 238 F N 0.277 120.141 119.950 -0.143 0.000 2.771 238 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 238 F C 2.495 178.234 175.800 -0.103 0.000 1.177 238 F CA 1.012 58.947 58.000 -0.109 0.000 1.450 238 F CB -0.432 38.532 39.000 -0.061 0.000 1.114 238 F HN 0.200 nan 8.300 nan 0.000 0.587 239 T N -3.608 110.929 114.554 -0.029 0.000 3.051 239 T HA 0.049 4.399 4.350 -0.000 0.000 0.255 239 T C 0.898 175.544 174.700 -0.090 0.000 1.085 239 T CA -0.076 61.940 62.100 -0.140 0.000 1.109 239 T CB -0.017 68.673 68.868 -0.297 0.000 0.921 239 T HN -0.240 nan 8.240 nan 0.000 0.488 240 K N 1.599 121.950 120.400 -0.082 0.000 2.368 240 K HA 0.406 4.726 4.320 -0.000 0.000 0.282 240 K C -0.593 175.978 176.600 -0.048 0.000 1.035 240 K CA -0.260 55.983 56.287 -0.073 0.000 0.973 240 K CB 0.813 33.259 32.500 -0.091 0.000 0.957 240 K HN 0.332 nan 8.250 nan 0.000 0.474 241 I N 1.993 122.539 120.570 -0.040 0.000 2.354 241 I HA 0.011 4.181 4.170 -0.000 0.000 0.292 241 I C 0.170 176.273 176.117 -0.025 0.000 0.989 241 I CA -0.611 60.674 61.300 -0.025 0.000 1.188 241 I CB 1.483 39.470 38.000 -0.021 0.000 1.342 241 I HN 0.454 nan 8.210 nan 0.000 0.457 242 D N 5.307 125.696 120.400 -0.019 0.000 2.343 242 D HA 0.004 4.644 4.640 -0.000 0.000 0.255 242 D C 1.071 177.363 176.300 -0.013 0.000 1.187 242 D CA 0.336 54.325 54.000 -0.018 0.000 0.875 242 D CB 0.964 41.756 40.800 -0.014 0.000 1.136 242 D HN 0.575 nan 8.370 nan 0.000 0.469 243 E N 2.672 122.864 120.200 -0.014 0.000 2.017 243 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 243 E C 1.156 177.752 176.600 -0.008 0.000 0.997 243 E CA 1.202 57.596 56.400 -0.011 0.000 0.804 243 E CB 0.186 29.879 29.700 -0.011 0.000 0.757 243 E HN 0.573 nan 8.360 nan 0.000 0.448 244 E N -0.481 119.715 120.200 -0.008 0.000 2.164 244 E HA -0.231 4.119 4.350 -0.000 0.000 0.206 244 E C 2.023 178.621 176.600 -0.003 0.000 1.032 244 E CA 2.469 58.866 56.400 -0.005 0.000 0.832 244 E CB -0.304 29.392 29.700 -0.005 0.000 0.742 244 E HN 0.482 nan 8.360 nan 0.000 0.460 245 T N -5.112 109.441 114.554 -0.002 0.000 3.001 245 T HA 0.336 4.686 4.350 -0.000 0.000 0.251 245 T C 1.591 176.292 174.700 0.001 0.000 1.040 245 T CA 0.353 62.453 62.100 0.001 0.000 0.985 245 T CB 0.581 69.451 68.868 0.003 0.000 1.011 245 T HN 0.310 nan 8.240 nan 0.000 0.509 246 G N 1.830 110.629 108.800 -0.001 0.000 2.166 246 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 246 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 246 G C -0.020 174.881 174.900 0.002 0.000 0.986 246 G CA 0.571 45.670 45.100 -0.001 0.000 0.683 246 G HN 0.680 nan 8.290 nan 0.000 0.527 247 K N 0.489 120.892 120.400 0.005 0.000 2.087 247 K HA 0.440 4.760 4.320 -0.000 0.000 0.255 247 K C -2.414 174.192 176.600 0.010 0.000 0.988 247 K CA -2.126 54.167 56.287 0.011 0.000 0.915 247 K CB 0.898 33.407 32.500 0.016 0.000 1.043 247 K HN -0.081 nan 8.250 nan 0.000 0.457 248 P HA -0.114 nan 4.420 nan 0.000 0.261 248 P C 0.472 177.777 177.300 0.007 0.000 1.183 248 P CA 0.081 63.196 63.100 0.025 0.000 0.761 248 P CB 0.375 32.115 31.700 0.068 0.000 0.785 249 L N 6.340 127.550 121.223 -0.021 0.000 2.051 249 L HA -0.191 4.149 4.340 -0.000 0.000 0.214 249 L C 2.100 178.941 176.870 -0.049 0.000 1.076 249 L CA 1.915 56.730 54.840 -0.041 0.000 0.758 249 L CB -1.098 40.922 42.059 -0.065 0.000 0.890 249 L HN 0.217 nan 8.230 nan 0.000 0.433 250 V N -0.433 119.437 119.914 -0.072 0.000 2.594 250 V HA -0.235 3.885 4.120 -0.000 0.000 0.253 250 V C 1.684 177.779 176.094 0.003 0.000 1.069 250 V CA 2.093 64.333 62.300 -0.100 0.000 1.082 250 V CB -0.575 31.094 31.823 -0.256 0.000 0.680 250 V HN 0.535 nan 8.190 nan 0.000 0.469 251 D N -0.904 119.525 120.400 0.048 0.000 2.355 251 D HA 0.013 4.652 4.640 -0.000 0.000 0.218 251 D C 1.599 177.932 176.300 0.055 0.000 1.004 251 D CA 0.691 54.741 54.000 0.084 0.000 0.880 251 D CB 0.786 41.640 40.800 0.090 0.000 0.911 251 D HN 0.419 nan 8.370 nan 0.000 0.528 252 V N 0.499 120.429 119.914 0.026 0.000 3.643 252 V HA 0.160 4.280 4.120 -0.000 0.000 0.280 252 V C 0.685 176.783 176.094 0.007 0.000 1.351 252 V CA -0.006 62.303 62.300 0.016 0.000 1.073 252 V CB 0.665 32.491 31.823 0.005 0.000 0.863 252 V HN 0.022 nan 8.190 nan 0.000 0.436 253 I N 1.297 121.868 120.570 0.000 0.000 2.371 253 I HA 0.196 4.366 4.170 -0.000 0.000 0.290 253 I C -0.126 175.994 176.117 0.004 0.000 1.028 253 I CA -0.508 60.784 61.300 -0.012 0.000 1.345 253 I CB 1.363 39.339 38.000 -0.040 0.000 1.407 253 I HN 0.073 nan 8.210 nan 0.000 0.501 254 L N 7.761 128.985 121.223 0.000 0.000 2.477 254 L HA 0.014 4.354 4.340 -0.000 0.000 0.272 254 L C 0.705 177.578 176.870 0.004 0.000 1.157 254 L CA -0.005 54.839 54.840 0.008 0.000 0.889 254 L CB 0.108 42.169 42.059 0.003 0.000 1.158 254 L HN 0.551 nan 8.230 nan 0.000 0.473 255 D N 4.865 125.275 120.400 0.017 0.000 2.745 255 D HA -0.037 4.603 4.640 -0.000 0.000 0.229 255 D C -0.220 176.077 176.300 -0.004 0.000 1.088 255 D CA 0.115 54.121 54.000 0.009 0.000 1.054 255 D CB -0.284 40.531 40.800 0.024 0.000 1.132 255 D HN 0.414 nan 8.370 nan 0.000 0.464 256 K N 0.759 121.154 120.400 -0.009 0.000 2.626 256 K HA 0.444 4.764 4.320 -0.000 0.000 0.223 256 K C -1.034 175.557 176.600 -0.015 0.000 0.992 256 K CA -0.613 55.672 56.287 -0.004 0.000 1.024 256 K CB 1.302 33.802 32.500 0.000 0.000 1.225 256 K HN 0.241 nan 8.250 nan 0.000 0.498 257 A N 2.496 125.302 122.820 -0.023 0.000 2.396 257 A HA 0.464 4.784 4.320 -0.000 0.000 0.279 257 A C 0.534 178.101 177.584 -0.030 0.000 1.165 257 A CA -0.077 51.929 52.037 -0.052 0.000 0.824 257 A CB 0.379 19.325 19.000 -0.091 0.000 1.100 257 A HN 0.750 nan 8.150 nan 0.000 0.516 258 G N 1.503 110.279 108.800 -0.041 0.000 2.562 258 G HA2 0.540 4.499 3.960 -0.000 0.000 0.275 258 G HA3 0.540 4.499 3.960 -0.000 0.000 0.275 258 G C -0.310 174.571 174.900 -0.032 0.000 1.196 258 G CA -0.196 44.894 45.100 -0.016 0.000 0.908 258 G HN 1.139 nan 8.290 nan 0.000 0.524 259 Q N -0.672 119.141 119.800 0.021 0.000 2.438 259 Q HA 0.345 4.685 4.340 -0.000 0.000 0.272 259 Q C -1.142 174.888 176.000 0.050 0.000 0.994 259 Q CA -1.199 54.635 55.803 0.052 0.000 0.887 259 Q CB 1.495 30.325 28.738 0.152 0.000 1.432 259 Q HN 0.261 nan 8.270 nan 0.000 0.392 260 K N 0.834 121.248 120.400 0.024 0.000 2.336 260 K HA 0.108 4.428 4.320 -0.000 0.000 0.262 260 K C 1.276 177.815 176.600 -0.102 0.000 0.992 260 K CA 0.707 56.963 56.287 -0.052 0.000 0.927 260 K CB 0.494 32.934 32.500 -0.100 0.000 0.956 260 K HN 0.971 nan 8.250 nan 0.000 0.495 261 G N 0.380 109.093 108.800 -0.144 0.000 2.559 261 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 261 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 261 G C 1.307 175.897 174.900 -0.517 0.000 1.126 261 G CA 1.212 46.207 45.100 -0.175 0.000 0.778 261 G HN 0.700 nan 8.290 nan 0.000 0.543 262 T N -1.903 112.176 114.554 -0.792 0.000 3.035 262 T HA 0.083 4.433 4.350 -0.000 0.000 0.268 262 T C 2.380 176.502 174.700 -0.963 0.000 1.109 262 T CA 1.249 62.438 62.100 -1.519 0.000 1.119 262 T CB -0.179 68.026 68.868 -1.106 0.000 0.900 262 T HN 0.153 nan 8.240 nan 0.000 0.503 263 G N 2.650 111.126 108.800 -0.540 0.000 2.450 263 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.220 263 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.220 263 G C 1.552 176.150 174.900 -0.504 0.000 1.130 263 G CA 0.910 45.669 45.100 -0.568 0.000 0.760 263 G HN 0.758 nan 8.290 nan 0.000 0.557 264 K N -1.095 119.146 120.400 -0.265 0.000 2.400 264 K HA 0.045 4.364 4.320 -0.000 0.000 0.194 264 K C 1.852 178.484 176.600 0.052 0.000 1.033 264 K CA -0.042 56.194 56.287 -0.085 0.000 1.021 264 K CB -0.110 32.447 32.500 0.096 0.000 0.808 264 K HN 0.260 nan 8.250 nan 0.000 0.505 265 W N 2.885 124.112 121.300 -0.123 0.000 2.335 265 W HA -0.077 4.582 4.660 -0.001 0.000 0.311 265 W C 2.044 178.529 176.519 -0.056 0.000 1.213 265 W CA 1.308 58.622 57.345 -0.051 0.000 1.274 265 W CB -1.350 28.122 29.460 0.020 0.000 1.148 265 W HN 0.110 nan 8.180 nan 0.000 0.498 266 T N 0.145 114.740 114.554 0.068 0.000 2.684 266 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 266 T C 2.034 176.718 174.700 -0.025 0.000 1.036 266 T CA 2.228 64.301 62.100 -0.045 0.000 1.148 266 T CB -0.619 68.154 68.868 -0.159 0.000 0.863 266 T HN 0.004 nan 8.240 nan 0.000 0.436 267 S N 1.456 117.118 115.700 -0.064 0.000 2.356 267 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 267 S C 2.241 176.848 174.600 0.011 0.000 1.032 267 S CA 1.104 59.263 58.200 -0.068 0.000 1.005 267 S CB -0.384 62.713 63.200 -0.171 0.000 0.867 267 S HN 0.550 nan 8.310 nan 0.000 0.449 268 Q N 0.887 120.721 119.800 0.057 0.000 2.124 268 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 268 Q C 2.178 178.257 176.000 0.132 0.000 0.977 268 Q CA 0.963 56.825 55.803 0.099 0.000 0.850 268 Q CB -0.229 28.579 28.738 0.118 0.000 0.901 268 Q HN 0.524 nan 8.270 nan 0.000 0.429 269 N N 0.117 118.917 118.700 0.166 0.000 2.300 269 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 269 N C 1.671 177.288 175.510 0.179 0.000 1.016 269 N CA 0.907 54.094 53.050 0.228 0.000 0.876 269 N CB 0.114 38.773 38.487 0.288 0.000 0.979 269 N HN 0.176 nan 8.380 nan 0.000 0.432 270 A N 1.518 124.406 122.820 0.113 0.000 1.940 270 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 270 A C 2.343 179.980 177.584 0.087 0.000 1.176 270 A CA 0.831 52.921 52.037 0.088 0.000 0.631 270 A CB -0.633 18.392 19.000 0.041 0.000 0.814 270 A HN 0.313 nan 8.150 nan 0.000 0.446 271 L N -0.612 120.663 121.223 0.087 0.000 2.093 271 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 271 L C 2.078 179.001 176.870 0.089 0.000 1.085 271 L CA 1.370 56.261 54.840 0.085 0.000 0.755 271 L CB -0.555 41.555 42.059 0.085 0.000 0.904 271 L HN 0.274 nan 8.230 nan 0.000 0.435 272 D N 0.050 120.517 120.400 0.112 0.000 2.117 272 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 272 D C 2.274 178.629 176.300 0.092 0.000 0.987 272 D CA 1.274 55.343 54.000 0.116 0.000 0.829 272 D CB -0.050 40.854 40.800 0.173 0.000 0.961 272 D HN 0.272 nan 8.370 nan 0.000 0.460 273 L N -0.708 120.574 121.223 0.100 0.000 2.418 273 L HA 0.132 4.472 4.340 -0.000 0.000 0.218 273 L C 1.273 178.168 176.870 0.041 0.000 1.125 273 L CA 0.482 55.357 54.840 0.059 0.000 0.835 273 L CB -0.074 42.032 42.059 0.078 0.000 0.953 273 L HN 0.139 nan 8.230 nan 0.000 0.454 274 G N 1.153 109.986 108.800 0.055 0.000 2.182 274 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.248 274 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.248 274 G C 0.060 174.997 174.900 0.062 0.000 1.042 274 G CA 0.241 45.372 45.100 0.052 0.000 0.775 274 G HN 0.278 nan 8.290 nan 0.000 0.501 275 V N -1.997 117.959 119.914 0.069 0.000 2.459 275 V HA 0.886 5.006 4.120 -0.000 0.000 0.295 275 V C -2.009 174.135 176.094 0.082 0.000 1.029 275 V CA -2.611 59.736 62.300 0.078 0.000 0.874 275 V CB 1.918 33.783 31.823 0.071 0.000 0.985 275 V HN 0.130 nan 8.190 nan 0.000 0.438 276 P HA 0.314 nan 4.420 nan 0.000 0.276 276 P C -0.631 176.700 177.300 0.051 0.000 1.253 276 P CA 0.083 63.256 63.100 0.122 0.000 0.766 276 P CB 1.243 33.081 31.700 0.229 0.000 0.845 277 L N 6.930 128.158 121.223 0.008 0.000 2.913 277 L HA 0.329 4.669 4.340 -0.000 0.000 0.283 277 L C -1.690 175.137 176.870 -0.073 0.000 1.336 277 L CA -1.625 53.176 54.840 -0.066 0.000 0.815 277 L CB 0.999 43.021 42.059 -0.062 0.000 1.188 277 L HN 0.144 nan 8.230 nan 0.000 0.551 278 P HA -0.171 nan 4.420 nan 0.000 0.215 278 P C 1.688 178.962 177.300 -0.044 0.000 1.157 278 P CA 1.650 64.745 63.100 -0.009 0.000 0.868 278 P CB 0.428 32.157 31.700 0.048 0.000 0.788 279 I N -0.816 119.700 120.570 -0.090 0.000 2.202 279 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 279 I C 2.674 178.740 176.117 -0.086 0.000 1.091 279 I CA 1.342 62.597 61.300 -0.074 0.000 1.368 279 I CB -0.635 37.309 38.000 -0.093 0.000 1.058 279 I HN -0.192 nan 8.210 nan 0.000 0.410 280 I N 0.448 120.946 120.570 -0.121 0.000 2.286 280 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 280 I C 2.507 178.515 176.117 -0.182 0.000 1.115 280 I CA 1.459 62.675 61.300 -0.139 0.000 1.392 280 I CB -0.490 37.409 38.000 -0.169 0.000 1.065 280 I HN 0.251 nan 8.210 nan 0.000 0.418 281 T N -0.023 114.410 114.554 -0.200 0.000 2.746 281 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 281 T C 1.776 176.253 174.700 -0.371 0.000 1.039 281 T CA 1.049 62.945 62.100 -0.340 0.000 1.142 281 T CB -0.188 68.523 68.868 -0.262 0.000 0.866 281 T HN 0.301 nan 8.240 nan 0.000 0.444 282 E N 1.253 121.389 120.200 -0.106 0.000 2.204 282 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 282 E C 2.495 179.082 176.600 -0.021 0.000 0.990 282 E CA 0.744 57.166 56.400 0.037 0.000 0.821 282 E CB -0.205 29.530 29.700 0.060 0.000 0.750 282 E HN 0.419 nan 8.360 nan 0.000 0.477 283 S N 0.321 115.967 115.700 -0.089 0.000 2.371 283 S HA -0.072 4.398 4.470 -0.000 0.000 0.224 283 S C 2.274 176.793 174.600 -0.135 0.000 1.029 283 S CA 0.707 58.860 58.200 -0.078 0.000 0.978 283 S CB -0.053 63.121 63.200 -0.043 0.000 0.833 283 S HN 0.049 nan 8.310 nan 0.000 0.466 284 V N 1.493 121.257 119.914 -0.250 0.000 2.270 284 V HA -0.127 3.992 4.120 -0.000 0.000 0.245 284 V C 2.018 177.672 176.094 -0.734 0.000 1.043 284 V CA 1.575 63.601 62.300 -0.457 0.000 1.014 284 V CB -0.882 30.605 31.823 -0.560 0.000 0.645 284 V HN 0.352 nan 8.190 nan 0.000 0.447 285 F N 1.154 120.824 119.950 -0.467 0.000 2.154 285 F HA -0.189 4.337 4.527 -0.001 0.000 0.301 285 F C 2.473 178.185 175.800 -0.148 0.000 1.087 285 F CA 1.099 58.929 58.000 -0.283 0.000 1.274 285 F CB -1.453 37.511 39.000 -0.060 0.000 1.009 285 F HN 0.123 nan 8.300 nan 0.000 0.485 286 A N 0.031 122.880 122.820 0.049 0.000 1.933 286 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 286 A C 2.430 180.007 177.584 -0.013 0.000 1.175 286 A CA 1.379 53.425 52.037 0.016 0.000 0.628 286 A CB -0.571 18.419 19.000 -0.016 0.000 0.814 286 A HN 0.287 nan 8.150 nan 0.000 0.444 287 R N -1.167 119.286 120.500 -0.078 0.000 2.073 287 R HA -0.093 4.246 4.340 -0.000 0.000 0.234 287 R C 2.013 178.395 176.300 0.137 0.000 1.134 287 R CA 1.657 57.734 56.100 -0.038 0.000 0.952 287 R CB -0.668 29.566 30.300 -0.110 0.000 0.850 287 R HN 0.677 nan 8.270 nan 0.000 0.433 288 F N 1.035 121.027 119.950 0.071 0.000 2.091 288 F HA -0.271 4.256 4.527 0.001 0.000 0.299 288 F C 2.572 178.398 175.800 0.043 0.000 1.103 288 F CA 0.546 58.592 58.000 0.075 0.000 1.228 288 F CB -0.260 38.828 39.000 0.147 0.000 0.984 288 F HN 0.064 nan 8.300 nan 0.000 0.477 289 L N 0.257 121.622 121.223 0.235 0.000 2.093 289 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 289 L C 2.761 179.670 176.870 0.065 0.000 1.085 289 L CA 1.684 56.594 54.840 0.115 0.000 0.755 289 L CB -0.462 41.642 42.059 0.074 0.000 0.904 289 L HN 0.238 nan 8.230 nan 0.000 0.435 290 S N -0.289 115.442 115.700 0.051 0.000 2.383 290 S HA -0.131 4.339 4.470 -0.000 0.000 0.227 290 S C 2.054 176.673 174.600 0.030 0.000 1.026 290 S CA 0.771 58.981 58.200 0.016 0.000 0.981 290 S CB -0.423 62.768 63.200 -0.015 0.000 0.818 290 S HN 0.389 nan 8.310 nan 0.000 0.472 291 A N 1.208 124.064 122.820 0.061 0.000 2.178 291 A HA 0.241 4.561 4.320 -0.000 0.000 0.218 291 A C 1.820 179.424 177.584 0.033 0.000 1.157 291 A CA 0.975 53.042 52.037 0.051 0.000 0.689 291 A CB -0.776 18.272 19.000 0.079 0.000 0.787 291 A HN 0.641 nan 8.150 nan 0.000 0.465 292 M N -0.457 119.165 119.600 0.037 0.000 3.029 292 M HA 0.108 4.588 4.480 -0.000 0.000 0.267 292 M C 1.333 177.643 176.300 0.016 0.000 1.270 292 M CA -0.148 55.165 55.300 0.022 0.000 1.101 292 M CB 0.389 33.004 32.600 0.026 0.000 1.266 292 M HN 0.238 nan 8.290 nan 0.000 0.503 293 K N 1.231 121.640 120.400 0.014 0.000 2.032 293 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 293 K C 1.102 177.710 176.600 0.012 0.000 1.048 293 K CA 1.994 58.289 56.287 0.013 0.000 0.927 293 K CB 0.031 32.539 32.500 0.013 0.000 0.712 293 K HN 0.286 nan 8.250 nan 0.000 0.441 294 D N 0.590 120.996 120.400 0.009 0.000 2.117 294 D HA -0.146 4.493 4.640 -0.000 0.000 0.197 294 D C 1.782 178.086 176.300 0.006 0.000 0.987 294 D CA 1.122 55.127 54.000 0.007 0.000 0.829 294 D CB -0.144 40.658 40.800 0.004 0.000 0.961 294 D HN 0.435 nan 8.370 nan 0.000 0.460 295 E N 0.405 120.608 120.200 0.005 0.000 2.118 295 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 295 E C 2.234 178.838 176.600 0.007 0.000 0.992 295 E CA 0.681 57.084 56.400 0.004 0.000 0.804 295 E CB 0.092 29.793 29.700 0.002 0.000 0.741 295 E HN 0.233 nan 8.360 nan 0.000 0.458 296 R N 0.179 120.685 120.500 0.010 0.000 2.075 296 R HA -0.096 4.244 4.340 -0.000 0.000 0.232 296 R C 2.637 178.946 176.300 0.016 0.000 1.126 296 R CA 1.219 57.326 56.100 0.012 0.000 0.963 296 R CB -0.458 29.850 30.300 0.014 0.000 0.858 296 R HN 0.146 nan 8.270 nan 0.000 0.435 297 V N 1.138 121.063 119.914 0.017 0.000 2.427 297 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 297 V C 2.177 178.280 176.094 0.014 0.000 1.051 297 V CA 1.925 64.236 62.300 0.019 0.000 1.048 297 V CB -0.324 31.512 31.823 0.022 0.000 0.666 297 V HN 0.223 nan 8.190 nan 0.000 0.456 298 K N 0.445 120.852 120.400 0.011 0.000 2.044 298 K HA -0.156 4.164 4.320 -0.000 0.000 0.210 298 K C 2.117 178.721 176.600 0.007 0.000 1.049 298 K CA 2.061 58.352 56.287 0.007 0.000 0.927 298 K CB -0.616 31.887 32.500 0.005 0.000 0.713 298 K HN 0.615 nan 8.250 nan 0.000 0.443 299 A N 0.430 123.255 122.820 0.007 0.000 2.014 299 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 299 A C 2.033 179.621 177.584 0.008 0.000 1.163 299 A CA 1.642 53.682 52.037 0.006 0.000 0.652 299 A CB -0.625 18.378 19.000 0.005 0.000 0.808 299 A HN 0.555 nan 8.150 nan 0.000 0.449 300 S N 0.118 115.825 115.700 0.011 0.000 2.442 300 S HA -0.139 4.330 4.470 -0.000 0.000 0.236 300 S C 1.597 176.203 174.600 0.011 0.000 1.007 300 S CA 1.472 59.680 58.200 0.013 0.000 0.965 300 S CB -0.314 62.898 63.200 0.020 0.000 0.773 300 S HN 0.614 nan 8.310 nan 0.000 0.504 301 K N 0.695 121.101 120.400 0.009 0.000 2.365 301 K HA 0.152 4.472 4.320 -0.000 0.000 0.197 301 K C 1.714 178.317 176.600 0.005 0.000 1.042 301 K CA 0.938 57.230 56.287 0.008 0.000 0.987 301 K CB 0.246 32.751 32.500 0.008 0.000 0.779 301 K HN 0.540 nan 8.250 nan 0.000 0.484 302 V N -2.848 117.069 119.914 0.004 0.000 3.473 302 V HA 0.256 4.376 4.120 -0.000 0.000 0.253 302 V C 0.413 176.508 176.094 0.002 0.000 1.340 302 V CA -0.365 61.937 62.300 0.003 0.000 1.103 302 V CB -0.012 31.812 31.823 0.002 0.000 0.881 302 V HN -0.036 nan 8.190 nan 0.000 0.451 303 L N 2.575 123.800 121.223 0.003 0.000 2.275 303 L HA 0.816 5.156 4.340 -0.000 0.000 0.288 303 L C 0.427 177.298 176.870 0.002 0.000 1.046 303 L CA -0.267 54.575 54.840 0.002 0.000 0.805 303 L CB 1.396 43.456 42.059 0.002 0.000 1.193 303 L HN 0.307 nan 8.230 nan 0.000 0.426 304 A N 2.822 125.642 122.820 0.001 0.000 2.331 304 A HA 0.690 5.010 4.320 -0.000 0.000 0.283 304 A C 0.421 178.004 177.584 -0.001 0.000 1.142 304 A CA -0.039 51.997 52.037 -0.001 0.000 0.812 304 A CB 0.904 19.903 19.000 -0.001 0.000 1.074 304 A HN 0.782 nan 8.150 nan 0.000 0.497 305 G N 1.148 109.946 108.800 -0.004 0.000 2.531 305 G HA2 0.639 4.599 3.960 -0.000 0.000 0.281 305 G HA3 0.639 4.599 3.960 -0.000 0.000 0.281 305 G C -2.073 172.824 174.900 -0.005 0.000 1.382 305 G CA -1.041 44.056 45.100 -0.005 0.000 1.045 305 G HN 0.693 nan 8.290 nan 0.000 0.533 306 P HA 0.443 nan 4.420 nan 0.000 0.274 306 P C -0.864 176.432 177.300 -0.006 0.000 1.246 306 P CA -0.246 62.852 63.100 -0.003 0.000 0.795 306 P CB 1.385 33.086 31.700 0.001 0.000 1.006 307 A N 1.606 124.423 122.820 -0.004 0.000 2.838 307 A HA 0.420 4.740 4.320 -0.000 0.000 0.337 307 A C -0.245 177.336 177.584 -0.004 0.000 1.383 307 A CA -0.564 51.470 52.037 -0.005 0.000 0.985 307 A CB -0.359 18.639 19.000 -0.004 0.000 1.157 307 A HN 0.396 nan 8.150 nan 0.000 0.497 308 V N 3.411 123.322 119.914 -0.005 0.000 2.532 308 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 308 V C 0.196 176.288 176.094 -0.002 0.000 1.041 308 V CA -0.791 61.508 62.300 -0.001 0.000 0.926 308 V CB 1.723 33.548 31.823 0.003 0.000 0.992 308 V HN 0.881 nan 8.190 nan 0.000 0.457 309 K N 5.663 126.061 120.400 -0.003 0.000 2.090 309 K HA 0.575 4.895 4.320 -0.000 0.000 0.250 309 K C -2.576 174.025 176.600 0.002 0.000 1.004 309 K CA -1.563 54.720 56.287 -0.007 0.000 0.919 309 K CB -0.074 32.415 32.500 -0.017 0.000 1.045 309 K HN 0.384 nan 8.250 nan 0.000 0.471 310 P HA -0.106 nan 4.420 nan 0.000 0.266 310 P C -0.858 176.459 177.300 0.028 0.000 1.193 310 P CA 0.010 63.121 63.100 0.018 0.000 0.770 310 P CB 0.177 31.878 31.700 0.003 0.000 0.836 311 F N 2.893 122.782 119.950 -0.102 0.000 2.543 311 F HA 0.047 4.574 4.527 0.000 0.000 0.375 311 F C 1.433 177.173 175.800 -0.101 0.000 1.075 311 F CA 0.252 58.173 58.000 -0.132 0.000 1.225 311 F CB 0.594 39.463 39.000 -0.219 0.000 1.099 311 F HN 0.467 nan 8.300 nan 0.000 0.561 312 E N 3.608 123.370 120.200 -0.731 0.000 2.630 312 E HA 0.269 4.619 4.350 -0.000 0.000 0.218 312 E C 0.695 176.931 176.600 -0.606 0.000 0.977 312 E CA -0.235 55.871 56.400 -0.490 0.000 1.038 312 E CB 0.274 29.807 29.700 -0.278 0.000 1.051 312 E HN 0.690 nan 8.360 nan 0.000 0.487 313 G N 0.989 109.056 108.800 -1.222 0.000 2.588 313 G HA2 0.039 3.999 3.960 -0.000 0.000 0.281 313 G HA3 0.039 3.999 3.960 -0.000 0.000 0.281 313 G C -0.667 174.141 174.900 -0.154 0.000 1.236 313 G CA -0.457 44.238 45.100 -0.674 0.000 0.969 313 G HN 0.124 nan 8.290 nan 0.000 0.504 314 D N -0.871 119.553 120.400 0.040 0.000 2.389 314 D HA -0.011 4.629 4.640 -0.000 0.000 0.263 314 D C 1.718 178.220 176.300 0.336 0.000 1.255 314 D CA -0.124 53.968 54.000 0.153 0.000 0.914 314 D CB 0.660 41.529 40.800 0.114 0.000 1.116 314 D HN 0.443 nan 8.370 nan 0.000 0.502 315 R N 3.888 124.552 120.500 0.274 0.000 2.081 315 R HA -0.179 4.161 4.340 -0.000 0.000 0.235 315 R C 1.645 178.087 176.300 0.237 0.000 1.131 315 R CA 1.565 57.834 56.100 0.281 0.000 0.960 315 R CB -0.210 30.195 30.300 0.175 0.000 0.856 315 R HN 0.441 nan 8.270 nan 0.000 0.436 316 A N 0.414 123.340 122.820 0.176 0.000 1.898 316 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 316 A C 2.019 179.688 177.584 0.141 0.000 1.181 316 A CA 1.714 53.828 52.037 0.128 0.000 0.620 316 A CB -0.925 18.130 19.000 0.092 0.000 0.819 316 A HN 0.711 nan 8.150 nan 0.000 0.442 317 H N -1.730 117.404 119.070 0.108 0.000 2.319 317 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 317 H C 1.729 177.119 175.328 0.104 0.000 1.092 317 H CA 2.352 58.458 56.048 0.096 0.000 1.302 317 H CB -0.382 29.452 29.762 0.121 0.000 1.373 317 H HN 0.461 nan 8.280 nan 0.000 0.497 318 F N 0.322 120.360 119.950 0.147 0.000 2.102 318 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 318 F C 2.208 177.976 175.800 -0.054 0.000 1.105 318 F CA 1.582 59.601 58.000 0.031 0.000 1.239 318 F CB -0.264 38.725 39.000 -0.018 0.000 0.991 318 F HN 0.178 nan 8.300 nan 0.000 0.474 319 I N 0.227 120.817 120.570 0.033 0.000 2.151 319 I HA -0.324 3.846 4.170 -0.000 0.000 0.243 319 I C 2.380 178.471 176.117 -0.044 0.000 1.080 319 I CA 1.898 63.211 61.300 0.021 0.000 1.339 319 I CB -0.537 37.511 38.000 0.079 0.000 1.039 319 I HN 0.163 nan 8.210 nan 0.000 0.409 320 E N 1.258 121.378 120.200 -0.134 0.000 2.106 320 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 320 E C 2.090 178.430 176.600 -0.434 0.000 0.984 320 E CA 1.529 57.775 56.400 -0.256 0.000 0.806 320 E CB -0.199 29.364 29.700 -0.229 0.000 0.750 320 E HN 0.412 nan 8.360 nan 0.000 0.458 321 A N 0.148 122.666 122.820 -0.502 0.000 1.908 321 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 321 A C 2.488 179.763 177.584 -0.515 0.000 1.181 321 A CA 1.716 53.435 52.037 -0.529 0.000 0.627 321 A CB -0.835 17.853 19.000 -0.520 0.000 0.818 321 A HN 0.197 nan 8.150 nan 0.000 0.445 322 V N 0.029 119.600 119.914 -0.572 0.000 2.287 322 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 322 V C 2.634 178.452 176.094 -0.459 0.000 1.053 322 V CA 2.321 64.370 62.300 -0.419 0.000 1.027 322 V CB -0.845 30.822 31.823 -0.261 0.000 0.646 322 V HN 0.642 nan 8.190 nan 0.000 0.447 323 R N 0.014 120.095 120.500 -0.699 0.000 2.096 323 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 323 R C 2.587 178.444 176.300 -0.739 0.000 1.139 323 R CA 1.971 57.338 56.100 -1.222 0.000 0.952 323 R CB -0.179 29.299 30.300 -1.371 0.000 0.854 323 R HN 0.468 nan 8.270 nan 0.000 0.436 324 R N -0.405 119.703 120.500 -0.653 0.000 2.090 324 R HA -0.020 4.320 4.340 -0.000 0.000 0.228 324 R C 2.353 178.478 176.300 -0.292 0.000 1.110 324 R CA 1.069 56.767 56.100 -0.670 0.000 0.973 324 R CB -0.297 29.376 30.300 -1.046 0.000 0.869 324 R HN 0.243 nan 8.270 nan 0.000 0.440 325 A N 1.678 124.332 122.820 -0.278 0.000 1.908 325 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 325 A C 2.102 179.627 177.584 -0.099 0.000 1.181 325 A CA 1.214 53.160 52.037 -0.152 0.000 0.627 325 A CB -0.499 18.407 19.000 -0.157 0.000 0.818 325 A HN 0.239 nan 8.150 nan 0.000 0.445 326 L N -1.739 119.397 121.223 -0.145 0.000 1.994 326 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 326 L C 2.286 179.136 176.870 -0.034 0.000 1.071 326 L CA 2.443 57.231 54.840 -0.087 0.000 0.745 326 L CB -1.138 40.827 42.059 -0.157 0.000 0.892 326 L HN 0.469 nan 8.230 nan 0.000 0.431 327 Y N -0.248 119.951 120.300 -0.168 0.000 2.165 327 Y HA -0.307 4.243 4.550 -0.000 0.000 0.286 327 Y C 2.737 178.639 175.900 0.004 0.000 1.155 327 Y CA 2.394 60.448 58.100 -0.077 0.000 1.164 327 Y CB -0.343 38.137 38.460 0.032 0.000 0.978 327 Y HN 0.370 nan 8.280 nan 0.000 0.513 328 M N -1.305 118.329 119.600 0.057 0.000 2.159 328 M HA -0.215 4.265 4.480 -0.000 0.000 0.263 328 M C 2.173 178.421 176.300 -0.086 0.000 1.063 328 M CA 2.160 57.437 55.300 -0.038 0.000 1.110 328 M CB -0.168 32.434 32.600 0.003 0.000 1.374 328 M HN 0.134 nan 8.290 nan 0.000 0.411 329 S N 0.412 116.077 115.700 -0.059 0.000 2.368 329 S HA -0.150 4.320 4.470 -0.000 0.000 0.224 329 S C 1.789 176.358 174.600 -0.052 0.000 1.029 329 S CA 1.396 59.573 58.200 -0.038 0.000 0.988 329 S CB -0.316 62.874 63.200 -0.016 0.000 0.838 329 S HN 0.467 nan 8.310 nan 0.000 0.462 330 K N 1.013 121.354 120.400 -0.098 0.000 2.074 330 K HA -0.099 4.221 4.320 -0.000 0.000 0.209 330 K C 1.951 178.509 176.600 -0.070 0.000 1.048 330 K CA 1.361 57.573 56.287 -0.124 0.000 0.926 330 K CB -0.313 31.977 32.500 -0.351 0.000 0.713 330 K HN 0.312 nan 8.250 nan 0.000 0.444 331 I N 0.625 121.093 120.570 -0.170 0.000 2.163 331 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 331 I C 2.468 178.563 176.117 -0.037 0.000 1.085 331 I CA 1.117 62.373 61.300 -0.074 0.000 1.347 331 I CB -0.366 37.553 38.000 -0.135 0.000 1.044 331 I HN 0.343 nan 8.210 nan 0.000 0.408 332 C N -0.424 118.854 119.300 -0.037 0.000 2.425 332 C HA -0.152 4.308 4.460 -0.000 0.000 0.277 332 C C 3.295 178.187 174.990 -0.164 0.000 1.280 332 C CA 1.308 60.292 59.018 -0.056 0.000 1.744 332 C CB -0.971 26.770 27.740 0.003 0.000 1.989 332 C HN 0.548 nan 8.230 nan 0.000 0.491 333 S N -0.598 115.061 115.700 -0.067 0.000 2.356 333 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 333 S C 1.698 176.297 174.600 -0.002 0.000 1.032 333 S CA 1.466 59.624 58.200 -0.071 0.000 1.005 333 S CB -0.408 62.784 63.200 -0.014 0.000 0.867 333 S HN 0.633 nan 8.310 nan 0.000 0.449 334 Y N 1.748 122.053 120.300 0.008 0.000 2.224 334 Y HA 0.036 4.586 4.550 0.000 0.000 0.289 334 Y C 2.701 178.675 175.900 0.124 0.000 1.146 334 Y CA 0.712 58.907 58.100 0.159 0.000 1.182 334 Y CB -0.973 37.634 38.460 0.245 0.000 0.983 334 Y HN 0.358 nan 8.280 nan 0.000 0.524 335 A N -0.095 122.784 122.820 0.099 0.000 1.908 335 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 335 A C 2.104 179.695 177.584 0.011 0.000 1.181 335 A CA 2.029 54.071 52.037 0.009 0.000 0.627 335 A CB -0.726 18.240 19.000 -0.057 0.000 0.818 335 A HN 0.544 nan 8.150 nan 0.000 0.445 336 Q N -0.892 118.838 119.800 -0.117 0.000 2.079 336 Q HA -0.057 4.283 4.340 -0.000 0.000 0.200 336 Q C 2.239 178.211 176.000 -0.046 0.000 0.974 336 Q CA 1.224 56.932 55.803 -0.159 0.000 0.840 336 Q CB -0.420 28.107 28.738 -0.352 0.000 0.898 336 Q HN 0.679 nan 8.270 nan 0.000 0.430 337 G N -0.138 108.646 108.800 -0.027 0.000 2.404 337 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 337 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 337 G C 1.040 175.936 174.900 -0.007 0.000 1.174 337 G CA 0.366 45.439 45.100 -0.046 0.000 0.780 337 G HN 0.227 nan 8.290 nan 0.000 0.537 338 F N 1.679 121.650 119.950 0.035 0.000 2.216 338 F HA 0.065 4.592 4.527 0.000 0.000 0.300 338 F C 2.995 178.772 175.800 -0.039 0.000 1.085 338 F CA 0.893 58.925 58.000 0.053 0.000 1.326 338 F CB 0.037 39.123 39.000 0.142 0.000 1.027 338 F HN 0.234 nan 8.300 nan 0.000 0.497 339 A N -0.682 122.214 122.820 0.125 0.000 2.015 339 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 339 A C 2.110 179.716 177.584 0.036 0.000 1.163 339 A CA 1.544 53.610 52.037 0.048 0.000 0.646 339 A CB -0.742 18.291 19.000 0.054 0.000 0.806 339 A HN 0.473 nan 8.150 nan 0.000 0.448 340 Q N -0.661 119.167 119.800 0.047 0.000 2.046 340 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 340 Q C 2.065 178.137 176.000 0.120 0.000 0.975 340 Q CA 1.705 57.554 55.803 0.077 0.000 0.836 340 Q CB -0.216 28.565 28.738 0.073 0.000 0.896 340 Q HN 0.688 nan 8.270 nan 0.000 0.428 341 M N 0.232 119.904 119.600 0.120 0.000 2.149 341 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 341 M C 2.278 178.688 176.300 0.183 0.000 1.064 341 M CA 1.513 56.928 55.300 0.191 0.000 1.102 341 M CB -0.264 32.425 32.600 0.147 0.000 1.369 341 M HN 0.133 nan 8.290 nan 0.000 0.408 342 K N 0.623 121.051 120.400 0.047 0.000 2.026 342 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 342 K C 2.010 178.626 176.600 0.028 0.000 1.048 342 K CA 1.505 57.796 56.287 0.007 0.000 0.929 342 K CB -0.089 32.304 32.500 -0.178 0.000 0.713 342 K HN 0.283 nan 8.250 nan 0.000 0.439 343 A N 0.912 123.733 122.820 0.002 0.000 1.933 343 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 343 A C 2.253 179.765 177.584 -0.120 0.000 1.175 343 A CA 1.817 53.832 52.037 -0.037 0.000 0.628 343 A CB -0.636 18.360 19.000 -0.006 0.000 0.814 343 A HN 0.476 nan 8.150 nan 0.000 0.444 344 A N -0.856 121.895 122.820 -0.116 0.000 1.873 344 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 344 A C 2.469 179.822 177.584 -0.384 0.000 1.186 344 A CA 2.057 53.915 52.037 -0.298 0.000 0.616 344 A CB -1.076 17.554 19.000 -0.617 0.000 0.823 344 A HN 0.546 nan 8.150 nan 0.000 0.442 345 S N -0.375 115.260 115.700 -0.109 0.000 2.365 345 S HA -0.256 4.214 4.470 -0.000 0.000 0.225 345 S C 1.916 176.437 174.600 -0.131 0.000 1.039 345 S CA 2.047 60.249 58.200 0.004 0.000 1.033 345 S CB -0.380 62.950 63.200 0.216 0.000 0.887 345 S HN 0.657 nan 8.310 nan 0.000 0.447 346 E N 0.085 120.219 120.200 -0.111 0.000 2.077 346 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 346 E C 2.161 178.605 176.600 -0.260 0.000 0.989 346 E CA 1.395 57.716 56.400 -0.132 0.000 0.800 346 E CB -0.176 29.477 29.700 -0.079 0.000 0.746 346 E HN 0.561 nan 8.360 nan 0.000 0.452 347 E N 0.159 120.110 120.200 -0.415 0.000 2.072 347 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 347 E C 1.008 177.112 176.600 -0.827 0.000 0.985 347 E CA 1.316 57.329 56.400 -0.645 0.000 0.801 347 E CB -0.097 29.075 29.700 -0.881 0.000 0.750 347 E HN 0.371 nan 8.360 nan 0.000 0.452 348 Y N -0.057 119.841 120.300 -0.670 0.000 2.457 348 Y HA 0.334 4.884 4.550 -0.000 0.000 0.263 348 Y C -0.224 175.264 175.900 -0.686 0.000 1.164 348 Y CA 0.176 57.770 58.100 -0.844 0.000 1.274 348 Y CB -0.445 37.083 38.460 -1.554 0.000 1.097 348 Y HN -0.047 nan 8.280 nan 0.000 0.523 349 N N -0.977 117.508 118.700 -0.358 0.000 2.699 349 N HA -0.212 4.528 4.740 -0.000 0.000 0.257 349 N C -0.415 175.148 175.510 0.089 0.000 1.077 349 N CA 0.438 53.426 53.050 -0.103 0.000 0.702 349 N CB -1.148 37.316 38.487 -0.039 0.000 0.886 349 N HN 0.398 nan 8.380 nan 0.000 0.549 350 W N 0.114 121.409 121.300 -0.008 0.000 2.901 350 W HA 0.300 4.960 4.660 -0.000 0.000 0.281 350 W C 0.640 177.116 176.519 -0.072 0.000 1.167 350 W CA 0.105 57.421 57.345 -0.048 0.000 1.506 350 W CB -0.254 29.148 29.460 -0.098 0.000 0.985 350 W HN 0.234 nan 8.180 nan 0.000 0.590 351 N N 1.023 119.819 118.700 0.159 0.000 2.725 351 N HA -0.192 4.548 4.740 -0.000 0.000 0.251 351 N C -0.220 175.253 175.510 -0.062 0.000 1.031 351 N CA 0.816 53.897 53.050 0.051 0.000 0.720 351 N CB -1.890 36.627 38.487 0.049 0.000 0.930 351 N HN 0.129 nan 8.380 nan 0.000 0.543 352 L N 0.405 121.556 121.223 -0.121 0.000 2.483 352 L HA 0.072 4.412 4.340 -0.000 0.000 0.276 352 L C 1.292 177.715 176.870 -0.746 0.000 1.213 352 L CA 0.513 55.112 54.840 -0.401 0.000 0.843 352 L CB 0.332 42.161 42.059 -0.383 0.000 1.107 352 L HN -0.046 nan 8.230 nan 0.000 0.487 353 R N 2.388 122.503 120.500 -0.641 0.000 2.239 353 R HA 0.182 4.522 4.340 -0.000 0.000 0.332 353 R C -0.113 175.817 176.300 -0.617 0.000 0.988 353 R CA -0.421 55.339 56.100 -0.566 0.000 0.859 353 R CB 0.770 30.913 30.300 -0.262 0.000 1.148 353 R HN 0.483 nan 8.270 nan 0.000 0.482 354 Y N 0.865 120.989 120.300 -0.293 0.000 2.293 354 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 354 Y C 2.310 178.037 175.900 -0.288 0.000 1.137 354 Y CA 1.189 59.026 58.100 -0.437 0.000 1.202 354 Y CB -0.159 37.620 38.460 -1.135 0.000 0.990 354 Y HN 0.732 nan 8.280 nan 0.000 0.537 355 G N 0.053 108.800 108.800 -0.090 0.000 2.402 355 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 355 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 355 G C 1.219 176.121 174.900 0.003 0.000 1.162 355 G CA 1.225 46.374 45.100 0.081 0.000 0.777 355 G HN 0.260 nan 8.290 nan 0.000 0.539 356 D N 0.719 121.076 120.400 -0.072 0.000 2.104 356 D HA -0.096 4.543 4.640 -0.000 0.000 0.194 356 D C 2.517 178.717 176.300 -0.167 0.000 0.994 356 D CA 0.576 54.513 54.000 -0.106 0.000 0.830 356 D CB -0.242 40.475 40.800 -0.138 0.000 0.959 356 D HN 0.377 nan 8.370 nan 0.000 0.452 357 I N 1.041 121.475 120.570 -0.226 0.000 2.179 357 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 357 I C 2.443 178.257 176.117 -0.505 0.000 1.088 357 I CA 1.195 62.240 61.300 -0.425 0.000 1.357 357 I CB -0.262 37.504 38.000 -0.391 0.000 1.051 357 I HN -0.066 nan 8.210 nan 0.000 0.409 358 A N 0.258 123.058 122.820 -0.034 0.000 1.978 358 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 358 A C 2.309 179.944 177.584 0.086 0.000 1.170 358 A CA 1.510 53.640 52.037 0.154 0.000 0.636 358 A CB -0.428 18.693 19.000 0.201 0.000 0.810 358 A HN 0.295 nan 8.150 nan 0.000 0.448 359 M N -0.029 119.574 119.600 0.004 0.000 2.175 359 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 359 M C 2.196 178.513 176.300 0.028 0.000 1.063 359 M CA 1.335 56.649 55.300 0.024 0.000 1.119 359 M CB -1.139 31.462 32.600 0.002 0.000 1.377 359 M HN 0.723 nan 8.290 nan 0.000 0.415 360 I N -3.739 116.800 120.570 -0.052 0.000 2.676 360 I HA -0.163 4.007 4.170 -0.000 0.000 0.259 360 I C 1.758 177.988 176.117 0.189 0.000 1.194 360 I CA 1.170 62.468 61.300 -0.003 0.000 1.473 360 I CB -0.805 37.143 38.000 -0.086 0.000 1.096 360 I HN 0.019 nan 8.210 nan 0.000 0.443 361 F N 1.115 121.139 119.950 0.124 0.000 2.780 361 F HA 0.164 4.690 4.527 -0.000 0.000 0.299 361 F C 2.523 178.430 175.800 0.178 0.000 1.146 361 F CA -0.209 57.901 58.000 0.184 0.000 1.428 361 F CB -0.108 39.074 39.000 0.303 0.000 1.115 361 F HN -0.043 nan 8.300 nan 0.000 0.583 362 R N 0.515 121.199 120.500 0.307 0.000 2.148 362 R HA 0.019 4.359 4.340 -0.000 0.000 0.227 362 R C 0.948 177.349 176.300 0.168 0.000 1.103 362 R CA 0.826 57.057 56.100 0.219 0.000 0.983 362 R CB -0.137 30.252 30.300 0.147 0.000 0.874 362 R HN 0.289 nan 8.270 nan 0.000 0.451 363 G N -3.728 105.157 108.800 0.142 0.000 2.708 363 G HA2 0.443 4.403 3.960 -0.000 0.000 0.289 363 G HA3 0.443 4.403 3.960 -0.000 0.000 0.289 363 G C 0.115 175.050 174.900 0.058 0.000 1.416 363 G CA -0.154 44.999 45.100 0.087 0.000 0.829 363 G HN 0.123 nan 8.290 nan 0.000 0.480 364 G N -1.288 107.512 108.800 0.000 0.000 3.444 364 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.222 364 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.222 364 G C 1.391 176.249 174.900 -0.070 0.000 1.358 364 G CA 1.184 46.263 45.100 -0.035 0.000 0.880 364 G HN 2.305 nan 8.290 nan 0.000 0.555 365 C N 0.587 119.873 119.300 -0.023 0.000 2.563 365 C HA 0.783 5.243 4.460 -0.000 0.000 0.358 365 C C 2.085 177.113 174.990 0.064 0.000 1.336 365 C CA -0.060 58.937 59.018 -0.036 0.000 2.454 365 C CB 0.284 27.967 27.740 -0.096 0.000 2.448 365 C HN 0.514 nan 8.230 nan 0.000 0.670 366 I N 1.673 122.362 120.570 0.197 0.000 2.439 366 I HA -0.094 4.075 4.170 -0.000 0.000 0.251 366 I C 2.245 178.542 176.117 0.300 0.000 1.139 366 I CA 1.421 62.870 61.300 0.248 0.000 1.438 366 I CB -0.302 37.860 38.000 0.270 0.000 1.085 366 I HN 0.807 nan 8.210 nan 0.000 0.427 367 I N 0.186 120.905 120.570 0.250 0.000 3.444 367 I HA 0.003 4.173 4.170 -0.000 0.000 0.287 367 I C 1.179 177.463 176.117 0.277 0.000 1.302 367 I CA -0.249 61.164 61.300 0.188 0.000 1.368 367 I CB -0.709 37.298 38.000 0.012 0.000 1.048 367 I HN 0.118 nan 8.210 nan 0.000 0.487 368 R N 2.518 123.177 120.500 0.265 0.000 2.523 368 R HA 0.408 4.748 4.340 -0.000 0.000 0.281 368 R C -0.550 175.910 176.300 0.266 0.000 0.969 368 R CA 0.637 56.891 56.100 0.256 0.000 1.093 368 R CB -0.027 30.376 30.300 0.172 0.000 0.917 368 R HN 0.376 nan 8.270 nan 0.000 0.408 369 A N 2.532 125.515 122.820 0.271 0.000 2.599 369 A HA 0.115 4.435 4.320 -0.000 0.000 0.294 369 A C 0.134 177.869 177.584 0.252 0.000 1.055 369 A CA -0.508 51.687 52.037 0.264 0.000 0.683 369 A CB 1.569 20.747 19.000 0.298 0.000 1.278 369 A HN 0.729 nan 8.150 nan 0.000 0.412 370 Q N 0.901 120.829 119.800 0.213 0.000 2.181 370 Q HA -0.185 4.154 4.340 -0.000 0.000 0.205 370 Q C 1.356 177.469 176.000 0.188 0.000 0.980 370 Q CA 3.067 58.968 55.803 0.163 0.000 0.862 370 Q CB -0.653 28.157 28.738 0.120 0.000 0.905 370 Q HN 0.965 nan 8.270 nan 0.000 0.429 371 F N -0.166 119.851 119.950 0.111 0.000 2.106 371 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 371 F C 1.379 177.241 175.800 0.102 0.000 1.082 371 F CA 1.325 59.401 58.000 0.127 0.000 1.244 371 F CB -0.079 38.980 39.000 0.099 0.000 0.997 371 F HN 0.209 nan 8.300 nan 0.000 0.486 372 L N 0.093 121.393 121.223 0.129 0.000 2.275 372 L HA -0.185 4.154 4.340 -0.000 0.000 0.215 372 L C 2.285 179.168 176.870 0.021 0.000 1.119 372 L CA 1.378 56.275 54.840 0.095 0.000 0.790 372 L CB -1.626 40.617 42.059 0.307 0.000 0.919 372 L HN 0.316 nan 8.230 nan 0.000 0.443 373 Q N 0.764 120.566 119.800 0.002 0.000 2.084 373 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 373 Q C 2.113 178.036 176.000 -0.130 0.000 0.978 373 Q CA 1.656 57.435 55.803 -0.041 0.000 0.844 373 Q CB 0.052 28.765 28.738 -0.042 0.000 0.898 373 Q HN 0.400 nan 8.270 nan 0.000 0.426 374 K N -0.260 119.997 120.400 -0.238 0.000 2.211 374 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 374 K C 2.038 178.534 176.600 -0.173 0.000 1.050 374 K CA 1.198 57.238 56.287 -0.411 0.000 0.945 374 K CB -0.070 31.969 32.500 -0.768 0.000 0.732 374 K HN 0.321 nan 8.250 nan 0.000 0.451 375 I N 1.557 122.085 120.570 -0.070 0.000 2.233 375 I HA -0.213 3.957 4.170 -0.000 0.000 0.243 375 I C 2.692 178.838 176.117 0.049 0.000 1.093 375 I CA 0.935 62.219 61.300 -0.025 0.000 1.380 375 I CB -0.319 37.536 38.000 -0.241 0.000 1.067 375 I HN 0.159 nan 8.210 nan 0.000 0.413 376 K N 1.721 122.154 120.400 0.054 0.000 2.020 376 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 376 K C 1.912 178.556 176.600 0.073 0.000 1.050 376 K CA 2.117 58.463 56.287 0.099 0.000 0.929 376 K CB -0.110 32.421 32.500 0.052 0.000 0.714 376 K HN 0.321 nan 8.250 nan 0.000 0.443 377 E N -0.029 120.162 120.200 -0.015 0.000 2.085 377 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 377 E C 1.996 178.573 176.600 -0.039 0.000 0.994 377 E CA 1.199 57.572 56.400 -0.045 0.000 0.801 377 E CB -0.195 29.433 29.700 -0.121 0.000 0.743 377 E HN 0.484 nan 8.360 nan 0.000 0.453 378 A N 0.532 123.313 122.820 -0.065 0.000 1.883 378 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 378 A C 1.849 179.337 177.584 -0.160 0.000 1.186 378 A CA 1.476 53.440 52.037 -0.121 0.000 0.624 378 A CB -0.848 18.070 19.000 -0.136 0.000 0.822 378 A HN 0.335 nan 8.150 nan 0.000 0.444 379 Y N -0.201 120.123 120.300 0.041 0.000 2.395 379 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 379 Y C 2.205 178.139 175.900 0.057 0.000 1.123 379 Y CA 0.671 58.813 58.100 0.071 0.000 1.227 379 Y CB -0.075 38.454 38.460 0.114 0.000 1.012 379 Y HN 0.276 nan 8.280 nan 0.000 0.552 380 D N 0.314 120.810 120.400 0.160 0.000 2.087 380 D HA -0.222 4.418 4.640 -0.000 0.000 0.192 380 D C 2.173 178.515 176.300 0.070 0.000 0.993 380 D CA 1.540 55.595 54.000 0.092 0.000 0.828 380 D CB -0.365 40.464 40.800 0.047 0.000 0.968 380 D HN 0.257 nan 8.370 nan 0.000 0.448 381 R N 0.211 120.736 120.500 0.042 0.000 2.105 381 R HA -0.138 4.202 4.340 -0.000 0.000 0.239 381 R C -0.266 176.060 176.300 0.042 0.000 1.135 381 R CA 1.580 57.696 56.100 0.026 0.000 0.967 381 R CB 0.201 30.501 30.300 -0.000 0.000 0.861 381 R HN -0.009 nan 8.270 nan 0.000 0.442 382 D N -1.268 119.169 120.400 0.062 0.000 2.381 382 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 382 D C -2.176 174.233 176.300 0.182 0.000 1.297 382 D CA -2.206 51.846 54.000 0.086 0.000 0.931 382 D CB 1.752 42.579 40.800 0.046 0.000 1.334 382 D HN -0.137 nan 8.370 nan 0.000 0.535 383 P HA -0.135 nan 4.420 nan 0.000 0.218 383 P C 0.801 178.316 177.300 0.358 0.000 1.152 383 P CA 1.329 64.611 63.100 0.303 0.000 0.857 383 P CB 0.333 32.141 31.700 0.179 0.000 0.787 384 A N -1.782 121.182 122.820 0.241 0.000 2.379 384 A HA 0.142 4.462 4.320 -0.000 0.000 0.236 384 A C 0.591 178.282 177.584 0.178 0.000 1.272 384 A CA -0.419 51.745 52.037 0.210 0.000 0.886 384 A CB -1.026 18.059 19.000 0.140 0.000 0.962 384 A HN 0.118 nan 8.150 nan 0.000 0.504 385 L N 1.746 123.079 121.223 0.183 0.000 2.706 385 L HA -0.060 4.280 4.340 -0.000 0.000 0.282 385 L C 1.568 178.507 176.870 0.116 0.000 1.219 385 L CA 1.176 56.072 54.840 0.094 0.000 0.935 385 L CB 0.093 42.113 42.059 -0.065 0.000 1.204 385 L HN 0.378 nan 8.230 nan 0.000 0.491 386 S N 2.886 118.639 115.700 0.088 0.000 2.446 386 S HA 0.085 4.555 4.470 -0.000 0.000 0.225 386 S C 0.769 175.422 174.600 0.089 0.000 1.016 386 S CA 0.180 58.434 58.200 0.090 0.000 0.943 386 S CB -0.189 63.072 63.200 0.101 0.000 0.786 386 S HN 0.784 nan 8.310 nan 0.000 0.508 387 N N 0.069 118.816 118.700 0.079 0.000 2.369 387 N HA 0.312 5.052 4.740 -0.000 0.000 0.287 387 N C 0.117 175.612 175.510 -0.025 0.000 1.067 387 N CA -0.298 52.770 53.050 0.030 0.000 0.888 387 N CB 1.752 40.254 38.487 0.025 0.000 1.616 387 N HN 0.116 nan 8.380 nan 0.000 0.482 388 L N 2.739 123.898 121.223 -0.108 0.000 2.261 388 L HA -0.121 4.219 4.340 -0.000 0.000 0.216 388 L C 2.169 178.990 176.870 -0.081 0.000 1.114 388 L CA 1.026 55.736 54.840 -0.216 0.000 0.777 388 L CB -0.058 41.712 42.059 -0.483 0.000 0.910 388 L HN 0.585 nan 8.230 nan 0.000 0.440 389 L N -0.573 120.641 121.223 -0.014 0.000 2.131 389 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 389 L C 2.189 179.150 176.870 0.151 0.000 1.092 389 L CA 1.074 55.976 54.840 0.103 0.000 0.759 389 L CB -0.270 41.892 42.059 0.171 0.000 0.903 389 L HN 0.344 nan 8.230 nan 0.000 0.435 390 L N -0.963 120.338 121.223 0.130 0.000 2.554 390 L HA -0.020 4.320 4.340 -0.000 0.000 0.226 390 L C 0.624 177.542 176.870 0.079 0.000 1.137 390 L CA -0.131 54.775 54.840 0.110 0.000 0.863 390 L CB -0.489 41.632 42.059 0.103 0.000 0.985 390 L HN 0.203 nan 8.230 nan 0.000 0.451 391 D N -0.394 120.065 120.400 0.098 0.000 2.345 391 D HA -0.003 4.637 4.640 -0.000 0.000 0.247 391 D C 1.448 177.792 176.300 0.073 0.000 1.108 391 D CA 0.264 54.317 54.000 0.087 0.000 0.894 391 D CB 1.223 42.111 40.800 0.146 0.000 1.203 391 D HN 0.065 nan 8.370 nan 0.000 0.430 392 S N 3.055 118.769 115.700 0.023 0.000 2.400 392 S HA -0.291 4.179 4.470 -0.000 0.000 0.232 392 S C 1.957 176.527 174.600 -0.050 0.000 1.025 392 S CA 0.835 59.032 58.200 -0.006 0.000 0.993 392 S CB -0.745 62.451 63.200 -0.006 0.000 0.808 392 S HN 0.733 nan 8.310 nan 0.000 0.478 393 Y N 1.897 122.071 120.300 -0.209 0.000 2.145 393 Y HA -0.028 4.522 4.550 -0.000 0.000 0.286 393 Y C 1.740 177.425 175.900 -0.358 0.000 1.145 393 Y CA 1.295 59.181 58.100 -0.357 0.000 1.148 393 Y CB -0.624 37.484 38.460 -0.586 0.000 0.981 393 Y HN 0.227 nan 8.280 nan 0.000 0.507 394 F N 0.551 120.350 119.950 -0.251 0.000 2.163 394 F HA -0.015 4.512 4.527 0.000 0.000 0.297 394 F C 2.515 178.159 175.800 -0.260 0.000 1.094 394 F CA 1.598 59.407 58.000 -0.318 0.000 1.290 394 F CB -0.881 38.041 39.000 -0.131 0.000 1.017 394 F HN -0.092 nan 8.300 nan 0.000 0.483 395 K N 0.573 120.982 120.400 0.016 0.000 2.089 395 K HA -0.300 4.020 4.320 -0.000 0.000 0.210 395 K C 1.826 178.374 176.600 -0.087 0.000 1.048 395 K CA 2.208 58.494 56.287 -0.001 0.000 0.926 395 K CB -0.398 32.120 32.500 0.031 0.000 0.714 395 K HN 0.297 nan 8.250 nan 0.000 0.448 396 D N -0.033 120.265 120.400 -0.170 0.000 2.097 396 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 396 D C 1.839 177.966 176.300 -0.289 0.000 0.989 396 D CA 1.307 55.188 54.000 -0.198 0.000 0.827 396 D CB 0.085 40.759 40.800 -0.211 0.000 0.966 396 D HN 0.134 nan 8.370 nan 0.000 0.456 397 I N 0.974 121.274 120.570 -0.450 0.000 2.127 397 I HA -0.204 3.965 4.170 -0.000 0.000 0.241 397 I C 2.702 178.548 176.117 -0.452 0.000 1.075 397 I CA 1.244 62.167 61.300 -0.627 0.000 1.334 397 I CB -1.289 36.339 38.000 -0.620 0.000 1.040 397 I HN 0.211 nan 8.210 nan 0.000 0.405 398 V N 0.577 120.330 119.914 -0.269 0.000 2.427 398 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 398 V C 2.272 178.276 176.094 -0.149 0.000 1.051 398 V CA 1.714 63.872 62.300 -0.235 0.000 1.048 398 V CB -1.233 30.392 31.823 -0.330 0.000 0.666 398 V HN 0.579 nan 8.190 nan 0.000 0.456 399 E N 0.984 121.138 120.200 -0.078 0.000 2.150 399 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 399 E C 2.248 178.850 176.600 0.003 0.000 0.985 399 E CA 1.336 57.733 56.400 -0.004 0.000 0.814 399 E CB -0.391 29.321 29.700 0.020 0.000 0.752 399 E HN 0.587 nan 8.360 nan 0.000 0.466 400 R N -0.763 119.719 120.500 -0.030 0.000 2.173 400 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 400 R C 1.222 177.681 176.300 0.264 0.000 1.035 400 R CA 0.672 56.815 56.100 0.072 0.000 1.004 400 R CB 0.109 30.429 30.300 0.033 0.000 0.917 400 R HN 0.222 nan 8.270 nan 0.000 0.462 401 Y N 1.312 121.568 120.300 -0.073 0.000 2.478 401 Y HA 0.021 4.571 4.550 -0.000 0.000 0.261 401 Y C 2.230 178.074 175.900 -0.093 0.000 1.127 401 Y CA -0.078 57.972 58.100 -0.084 0.000 1.288 401 Y CB -0.192 38.221 38.460 -0.078 0.000 1.084 401 Y HN 0.149 nan 8.280 nan 0.000 0.530 402 Q N -0.286 119.544 119.800 0.050 0.000 2.170 402 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 402 Q C 1.079 177.098 176.000 0.033 0.000 0.976 402 Q CA 1.798 57.596 55.803 -0.008 0.000 0.858 402 Q CB -0.289 28.431 28.738 -0.030 0.000 0.907 402 Q HN 0.143 nan 8.270 nan 0.000 0.433 403 D N 1.214 121.643 120.400 0.048 0.000 2.149 403 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 403 D C 1.896 178.211 176.300 0.025 0.000 0.990 403 D CA 1.691 55.721 54.000 0.050 0.000 0.839 403 D CB -0.121 40.715 40.800 0.060 0.000 0.948 403 D HN 0.479 nan 8.370 nan 0.000 0.460 404 A N 0.401 123.204 122.820 -0.028 0.000 1.929 404 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 404 A C 2.133 179.667 177.584 -0.083 0.000 1.176 404 A CA 0.703 52.677 52.037 -0.105 0.000 0.628 404 A CB -0.538 18.316 19.000 -0.245 0.000 0.816 404 A HN 0.241 nan 8.150 nan 0.000 0.444 405 L N 0.025 121.218 121.223 -0.050 0.000 2.093 405 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 405 L C 2.379 179.261 176.870 0.019 0.000 1.085 405 L CA 1.773 56.599 54.840 -0.024 0.000 0.755 405 L CB -0.534 41.515 42.059 -0.016 0.000 0.904 405 L HN 0.339 nan 8.230 nan 0.000 0.435 406 R N -0.502 120.023 120.500 0.040 0.000 2.092 406 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 406 R C 2.176 178.519 176.300 0.072 0.000 1.119 406 R CA 1.436 57.575 56.100 0.065 0.000 0.970 406 R CB -0.388 29.958 30.300 0.076 0.000 0.864 406 R HN 0.555 nan 8.270 nan 0.000 0.440 407 E N 0.870 121.113 120.200 0.071 0.000 2.106 407 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 407 E C 1.740 178.413 176.600 0.121 0.000 0.984 407 E CA 0.935 57.400 56.400 0.109 0.000 0.806 407 E CB 0.172 29.953 29.700 0.134 0.000 0.750 407 E HN 0.139 nan 8.360 nan 0.000 0.458 408 I N 0.755 121.360 120.570 0.058 0.000 2.286 408 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 408 I C 2.423 178.593 176.117 0.089 0.000 1.104 408 I CA 0.632 61.964 61.300 0.054 0.000 1.397 408 I CB -0.916 37.051 38.000 -0.056 0.000 1.072 408 I HN 0.121 nan 8.210 nan 0.000 0.417 409 V N 1.487 121.444 119.914 0.072 0.000 2.295 409 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 409 V C 2.847 178.992 176.094 0.085 0.000 1.049 409 V CA 1.877 64.223 62.300 0.077 0.000 1.024 409 V CB -1.166 30.701 31.823 0.073 0.000 0.648 409 V HN 0.439 nan 8.190 nan 0.000 0.447 410 A N -0.404 122.470 122.820 0.089 0.000 1.877 410 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 410 A C 2.397 180.040 177.584 0.098 0.000 1.186 410 A CA 2.613 54.703 52.037 0.088 0.000 0.620 410 A CB -1.004 18.049 19.000 0.089 0.000 0.822 410 A HN 0.503 nan 8.150 nan 0.000 0.443 411 T N 0.036 114.667 114.554 0.130 0.000 2.821 411 T HA 0.069 4.419 4.350 -0.000 0.000 0.267 411 T C 2.217 176.982 174.700 0.109 0.000 1.046 411 T CA 1.358 63.544 62.100 0.143 0.000 1.139 411 T CB -0.382 68.628 68.868 0.236 0.000 0.871 411 T HN 0.587 nan 8.240 nan 0.000 0.454 412 A N 1.642 124.530 122.820 0.115 0.000 1.877 412 A HA 0.140 4.459 4.320 -0.000 0.000 0.216 412 A C 2.668 180.293 177.584 0.069 0.000 1.186 412 A CA 1.873 53.967 52.037 0.095 0.000 0.620 412 A CB -1.246 17.818 19.000 0.106 0.000 0.822 412 A HN 0.489 nan 8.150 nan 0.000 0.443 413 A N -0.573 122.288 122.820 0.068 0.000 1.873 413 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 413 A C 2.175 179.785 177.584 0.044 0.000 1.193 413 A CA 2.332 54.401 52.037 0.054 0.000 0.629 413 A CB -0.555 18.478 19.000 0.055 0.000 0.826 413 A HN 0.452 nan 8.150 nan 0.000 0.447 414 M N -0.943 118.687 119.600 0.049 0.000 2.296 414 M HA -0.034 4.446 4.480 -0.000 0.000 0.265 414 M C 1.873 178.190 176.300 0.028 0.000 1.064 414 M CA 1.221 56.545 55.300 0.039 0.000 1.109 414 M CB -0.954 31.675 32.600 0.048 0.000 1.396 414 M HN 0.412 nan 8.290 nan 0.000 0.430 415 R N -0.621 119.894 120.500 0.025 0.000 2.312 415 R HA 0.258 4.598 4.340 -0.000 0.000 0.205 415 R C 1.013 177.302 176.300 -0.017 0.000 0.904 415 R CA 0.584 56.685 56.100 0.002 0.000 1.052 415 R CB 0.347 30.641 30.300 -0.011 0.000 1.014 415 R HN 0.507 nan 8.270 nan 0.000 0.503 416 G N 1.860 110.661 108.800 0.001 0.000 2.132 416 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.228 416 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.228 416 G C -0.048 174.853 174.900 0.002 0.000 1.000 416 G CA -0.312 44.787 45.100 -0.002 0.000 0.693 416 G HN 0.180 nan 8.290 nan 0.000 0.515 417 I N 2.678 123.261 120.570 0.022 0.000 2.315 417 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 417 I C -1.620 174.578 176.117 0.135 0.000 1.006 417 I CA -2.411 58.935 61.300 0.078 0.000 1.265 417 I CB 1.512 39.542 38.000 0.050 0.000 1.387 417 I HN -0.077 nan 8.210 nan 0.000 0.475 418 P HA 0.097 nan 4.420 nan 0.000 0.282 418 P C -0.373 176.997 177.300 0.117 0.000 1.262 418 P CA -0.144 63.022 63.100 0.111 0.000 0.773 418 P CB 1.216 32.956 31.700 0.067 0.000 0.879 419 V N 1.588 121.558 119.914 0.094 0.000 2.468 419 V HA 0.266 4.386 4.120 -0.000 0.000 0.256 419 V C -1.789 174.346 176.094 0.068 0.000 0.998 419 V CA -1.805 60.548 62.300 0.088 0.000 1.114 419 V CB 0.926 32.807 31.823 0.097 0.000 1.378 419 V HN 0.254 nan 8.190 nan 0.000 0.573 420 P HA -0.092 nan 4.420 nan 0.000 0.215 420 P C 1.734 179.067 177.300 0.055 0.000 1.153 420 P CA 2.312 65.446 63.100 0.057 0.000 0.853 420 P CB 0.148 31.881 31.700 0.054 0.000 0.788 421 G N -0.203 108.623 108.800 0.044 0.000 2.394 421 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 421 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 421 G C 1.770 176.693 174.900 0.038 0.000 1.176 421 G CA 0.901 46.020 45.100 0.032 0.000 0.786 421 G HN 0.220 nan 8.290 nan 0.000 0.533 422 S N 1.284 117.011 115.700 0.046 0.000 2.368 422 S HA -0.023 4.447 4.470 -0.000 0.000 0.225 422 S C 2.784 177.420 174.600 0.060 0.000 1.030 422 S CA 1.226 59.453 58.200 0.046 0.000 0.999 422 S CB -0.426 62.801 63.200 0.045 0.000 0.844 422 S HN 0.574 nan 8.310 nan 0.000 0.459 423 A N 2.015 124.876 122.820 0.067 0.000 1.877 423 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 423 A C 2.392 180.030 177.584 0.091 0.000 1.186 423 A CA 2.127 54.211 52.037 0.077 0.000 0.620 423 A CB -1.075 17.969 19.000 0.073 0.000 0.822 423 A HN 0.635 nan 8.150 nan 0.000 0.443 424 S N -0.053 115.698 115.700 0.085 0.000 2.447 424 S HA 0.123 4.593 4.470 -0.000 0.000 0.233 424 S C 1.991 176.666 174.600 0.125 0.000 1.006 424 S CA 1.207 59.468 58.200 0.101 0.000 0.957 424 S CB -0.519 62.731 63.200 0.082 0.000 0.773 424 S HN 0.859 nan 8.310 nan 0.000 0.507 425 A N 1.981 124.859 122.820 0.097 0.000 1.873 425 A HA 0.107 4.427 4.320 -0.000 0.000 0.215 425 A C 2.204 179.911 177.584 0.205 0.000 1.186 425 A CA 1.494 53.601 52.037 0.116 0.000 0.616 425 A CB -0.970 18.063 19.000 0.054 0.000 0.823 425 A HN 0.513 nan 8.150 nan 0.000 0.442 426 L N -0.215 121.105 121.223 0.161 0.000 2.046 426 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 426 L C 2.681 179.684 176.870 0.221 0.000 1.077 426 L CA 2.164 57.119 54.840 0.191 0.000 0.747 426 L CB -0.676 41.464 42.059 0.134 0.000 0.896 426 L HN 0.357 nan 8.230 nan 0.000 0.432 427 A N -1.774 121.156 122.820 0.184 0.000 1.969 427 A HA -0.254 4.065 4.320 -0.000 0.000 0.218 427 A C 2.263 179.961 177.584 0.189 0.000 1.169 427 A CA 1.541 53.672 52.037 0.158 0.000 0.635 427 A CB -1.037 18.041 19.000 0.129 0.000 0.810 427 A HN 0.633 nan 8.150 nan 0.000 0.445 428 Y N -1.360 119.007 120.300 0.113 0.000 2.163 428 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 428 Y C 2.211 178.208 175.900 0.162 0.000 1.136 428 Y CA 2.098 60.267 58.100 0.116 0.000 1.147 428 Y CB -0.578 37.934 38.460 0.087 0.000 0.987 428 Y HN 0.388 nan 8.280 nan 0.000 0.509 429 Y N 1.502 121.902 120.300 0.167 0.000 2.128 429 Y HA -0.275 4.274 4.550 -0.000 0.000 0.284 429 Y C 2.074 177.988 175.900 0.023 0.000 1.154 429 Y CA 2.327 60.473 58.100 0.078 0.000 1.149 429 Y CB -0.684 37.853 38.460 0.128 0.000 0.976 429 Y HN 0.206 nan 8.280 nan 0.000 0.505 430 D N -1.088 119.299 120.400 -0.021 0.000 2.269 430 D HA -0.100 4.540 4.640 -0.000 0.000 0.208 430 D C 2.196 178.422 176.300 -0.124 0.000 0.963 430 D CA 1.261 55.194 54.000 -0.113 0.000 0.864 430 D CB -0.008 40.801 40.800 0.017 0.000 0.936 430 D HN 0.339 nan 8.370 nan 0.000 0.505 431 S N -0.308 115.335 115.700 -0.094 0.000 2.406 431 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 431 S C 1.763 176.273 174.600 -0.149 0.000 1.030 431 S CA 0.069 58.213 58.200 -0.094 0.000 0.958 431 S CB -0.154 63.021 63.200 -0.040 0.000 0.811 431 S HN 0.297 nan 8.310 nan 0.000 0.489 432 Y N 3.287 123.357 120.300 -0.384 0.000 2.293 432 Y HA -0.053 4.496 4.550 -0.000 0.000 0.291 432 Y C 2.167 177.894 175.900 -0.289 0.000 1.137 432 Y CA 1.306 59.171 58.100 -0.392 0.000 1.202 432 Y CB -0.065 38.037 38.460 -0.596 0.000 0.990 432 Y HN 0.188 nan 8.280 nan 0.000 0.537 433 R N -0.800 119.505 120.500 -0.324 0.000 2.310 433 R HA 0.158 4.498 4.340 -0.000 0.000 0.202 433 R C -0.377 175.774 176.300 -0.249 0.000 0.933 433 R CA 0.466 56.365 56.100 -0.334 0.000 1.054 433 R CB -0.458 29.580 30.300 -0.437 0.000 0.985 433 R HN 0.046 nan 8.270 nan 0.000 0.489 434 T N 0.775 115.199 114.554 -0.217 0.000 2.756 434 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 434 T C 0.894 175.512 174.700 -0.137 0.000 0.985 434 T CA -0.258 61.753 62.100 -0.148 0.000 0.955 434 T CB 1.755 70.558 68.868 -0.109 0.000 0.930 434 T HN 0.277 nan 8.240 nan 0.000 0.451 435 A N 3.866 126.618 122.820 -0.114 0.000 1.929 435 A HA 0.166 4.485 4.320 -0.000 0.000 0.216 435 A C 0.945 178.487 177.584 -0.071 0.000 1.176 435 A CA 0.822 52.800 52.037 -0.098 0.000 0.628 435 A CB 0.089 19.041 19.000 -0.079 0.000 0.816 435 A HN 0.606 nan 8.150 nan 0.000 0.444 436 V N 1.381 121.261 119.914 -0.057 0.000 2.326 436 V HA 0.388 4.508 4.120 -0.000 0.000 0.281 436 V C -0.226 175.847 176.094 -0.035 0.000 1.015 436 V CA -0.327 61.950 62.300 -0.039 0.000 0.823 436 V CB 0.898 32.705 31.823 -0.028 0.000 1.009 436 V HN 0.379 nan 8.190 nan 0.000 0.436 437 L N 6.219 127.424 121.223 -0.031 0.000 2.431 437 L HA 0.493 4.833 4.340 -0.000 0.000 0.260 437 L C -1.093 175.769 176.870 -0.013 0.000 1.098 437 L CA -1.600 53.226 54.840 -0.023 0.000 0.800 437 L CB 1.543 43.590 42.059 -0.020 0.000 1.210 437 L HN 0.405 nan 8.230 nan 0.000 0.465 438 P HA 0.048 nan 4.420 nan 0.000 0.258 438 P C 0.355 177.651 177.300 -0.006 0.000 1.403 438 P CA 0.130 63.225 63.100 -0.007 0.000 0.826 438 P CB 0.232 31.930 31.700 -0.004 0.000 1.414 439 A N 1.308 124.126 122.820 -0.003 0.000 2.206 439 A HA -0.100 4.220 4.320 -0.000 0.000 0.211 439 A C 1.997 179.578 177.584 -0.004 0.000 1.158 439 A CA 0.567 52.605 52.037 0.001 0.000 0.761 439 A CB -0.869 18.136 19.000 0.009 0.000 0.801 439 A HN 0.289 nan 8.150 nan 0.000 0.473 440 N N 0.608 119.303 118.700 -0.009 0.000 2.166 440 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 440 N C 1.477 176.960 175.510 -0.046 0.000 1.019 440 N CA 1.619 54.657 53.050 -0.020 0.000 0.856 440 N CB -0.689 37.789 38.487 -0.015 0.000 0.993 440 N HN 0.411 nan 8.380 nan 0.000 0.426 441 L N 0.768 121.966 121.223 -0.042 0.000 2.072 441 L HA 0.162 4.502 4.340 -0.000 0.000 0.205 441 L C 2.262 179.087 176.870 -0.075 0.000 1.079 441 L CA 0.947 55.750 54.840 -0.063 0.000 0.752 441 L CB -0.471 41.562 42.059 -0.045 0.000 0.906 441 L HN 0.055 nan 8.230 nan 0.000 0.436 442 I N -0.625 119.921 120.570 -0.041 0.000 2.163 442 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 442 I C 2.525 178.609 176.117 -0.054 0.000 1.085 442 I CA 1.161 62.446 61.300 -0.026 0.000 1.347 442 I CB -0.445 37.554 38.000 -0.000 0.000 1.044 442 I HN 0.379 nan 8.210 nan 0.000 0.408 443 Q N 0.482 120.255 119.800 -0.045 0.000 2.084 443 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 443 Q C 2.465 178.406 176.000 -0.098 0.000 0.978 443 Q CA 1.901 57.686 55.803 -0.030 0.000 0.844 443 Q CB -0.495 28.258 28.738 0.024 0.000 0.898 443 Q HN 0.591 nan 8.270 nan 0.000 0.426 444 A N 1.020 123.731 122.820 -0.182 0.000 1.883 444 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 444 A C 2.120 179.408 177.584 -0.493 0.000 1.186 444 A CA 1.817 53.648 52.037 -0.343 0.000 0.624 444 A CB -0.595 18.222 19.000 -0.305 0.000 0.822 444 A HN 0.417 nan 8.150 nan 0.000 0.444 445 Q N -0.776 118.834 119.800 -0.316 0.000 2.050 445 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 445 Q C 2.365 178.082 176.000 -0.473 0.000 0.980 445 Q CA 1.806 57.456 55.803 -0.254 0.000 0.840 445 Q CB -0.196 28.530 28.738 -0.020 0.000 0.898 445 Q HN 0.633 nan 8.270 nan 0.000 0.424 446 R N 0.309 120.525 120.500 -0.474 0.000 2.096 446 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 446 R C 1.836 177.879 176.300 -0.427 0.000 1.127 446 R CA 1.417 57.086 56.100 -0.719 0.000 0.968 446 R CB -0.165 29.990 30.300 -0.242 0.000 0.861 446 R HN 0.275 nan 8.270 nan 0.000 0.440 447 D N -0.059 120.254 120.400 -0.144 0.000 2.084 447 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 447 D C 1.643 177.970 176.300 0.045 0.000 0.985 447 D CA 1.055 55.136 54.000 0.134 0.000 0.826 447 D CB -0.158 40.927 40.800 0.474 0.000 0.978 447 D HN 0.094 nan 8.370 nan 0.000 0.456 448 Y N 0.185 120.182 120.300 -0.505 0.000 2.062 448 Y HA -0.296 4.253 4.550 -0.000 0.000 0.276 448 Y C 2.001 177.864 175.900 -0.061 0.000 1.189 448 Y CA 2.468 60.275 58.100 -0.488 0.000 1.130 448 Y CB -0.778 37.259 38.460 -0.706 0.000 0.959 448 Y HN 0.225 nan 8.280 nan 0.000 0.499 449 F N -2.927 117.151 119.950 0.213 0.000 2.656 449 F HA 0.457 4.984 4.527 -0.000 0.000 0.291 449 F C 1.818 177.676 175.800 0.097 0.000 1.122 449 F CA 0.665 58.763 58.000 0.163 0.000 1.427 449 F CB -0.539 38.511 39.000 0.085 0.000 1.125 449 F HN -0.123 nan 8.300 nan 0.000 0.583 450 G N -0.458 108.285 108.800 -0.094 0.000 3.651 450 G HA2 0.409 4.369 3.960 -0.000 0.000 0.267 450 G HA3 0.409 4.369 3.960 -0.000 0.000 0.267 450 G C 0.659 175.272 174.900 -0.478 0.000 1.009 450 G CA -0.064 44.892 45.100 -0.239 0.000 0.866 450 G HN 0.695 nan 8.290 nan 0.000 0.488 451 A N 0.908 123.636 122.820 -0.155 0.000 2.261 451 A HA -0.234 4.086 4.320 -0.000 0.000 0.282 451 A C 1.127 178.612 177.584 -0.165 0.000 1.403 451 A CA 1.048 53.061 52.037 -0.039 0.000 0.753 451 A CB -1.953 16.957 19.000 -0.151 0.000 1.125 451 A HN 0.576 nan 8.150 nan 0.000 0.358 452 H N 0.300 119.402 119.070 0.052 0.000 2.551 452 H HA 0.123 4.679 4.556 -0.000 0.000 0.266 452 H C 1.406 176.791 175.328 0.095 0.000 0.964 452 H CA 1.957 58.026 56.048 0.035 0.000 1.180 452 H CB 0.071 29.827 29.762 -0.010 0.000 1.408 452 H HN 1.593 nan 8.280 nan 0.000 0.563 453 T N -1.089 113.644 114.554 0.299 0.000 0.541 453 T HA -0.205 4.145 4.350 -0.000 0.000 0.774 453 T C -0.560 174.360 174.700 0.367 0.000 0.992 453 T CA 0.462 62.748 62.100 0.309 0.000 4.077 453 T CB -1.536 67.405 68.868 0.121 0.000 2.303 453 T HN 0.557 nan 8.240 nan 0.000 0.398 454 Y N -0.543 119.894 120.300 0.228 0.000 2.669 454 Y HA 0.909 5.458 4.550 -0.000 0.000 0.335 454 Y C -0.131 175.911 175.900 0.237 0.000 1.116 454 Y CA -1.491 56.728 58.100 0.198 0.000 1.081 454 Y CB 1.225 39.800 38.460 0.191 0.000 1.297 454 Y HN 0.937 nan 8.280 nan 0.000 0.484 455 E N 0.833 121.225 120.200 0.319 0.000 2.232 455 E HA 0.591 4.941 4.350 -0.000 0.000 0.264 455 E C -1.167 175.610 176.600 0.296 0.000 0.973 455 E CA -1.263 55.292 56.400 0.259 0.000 0.849 455 E CB 1.806 31.610 29.700 0.173 0.000 1.198 455 E HN 0.523 nan 8.360 nan 0.000 0.407 456 R N 0.407 121.018 120.500 0.184 0.000 2.732 456 R HA 0.297 4.637 4.340 -0.000 0.000 0.278 456 R C 0.614 176.948 176.300 0.056 0.000 0.976 456 R CA -0.582 55.562 56.100 0.073 0.000 0.963 456 R CB 1.320 31.520 30.300 -0.167 0.000 1.150 456 R HN 0.265 nan 8.270 nan 0.000 0.478 457 V N 1.461 121.393 119.914 0.030 0.000 2.626 457 V HA -0.211 3.909 4.120 -0.000 0.000 0.252 457 V C 1.049 177.148 176.094 0.008 0.000 1.067 457 V CA 2.370 64.681 62.300 0.018 0.000 1.081 457 V CB -0.424 31.404 31.823 0.007 0.000 0.686 457 V HN 0.844 nan 8.190 nan 0.000 0.468 458 D N -1.746 118.650 120.400 -0.008 0.000 2.470 458 D HA 0.072 4.711 4.640 -0.000 0.000 0.238 458 D C 0.861 177.166 176.300 0.009 0.000 1.054 458 D CA 0.257 54.252 54.000 -0.008 0.000 0.896 458 D CB 0.206 40.991 40.800 -0.025 0.000 1.118 458 D HN 0.332 nan 8.370 nan 0.000 0.497 459 K N -0.234 120.176 120.400 0.016 0.000 2.306 459 K HA 0.499 4.819 4.320 -0.000 0.000 0.236 459 K C -0.596 176.096 176.600 0.153 0.000 1.013 459 K CA -0.808 55.531 56.287 0.086 0.000 0.857 459 K CB 2.395 34.971 32.500 0.126 0.000 1.214 459 K HN -0.103 nan 8.250 nan 0.000 0.449 460 E N -0.154 120.142 120.200 0.160 0.000 2.222 460 E HA 0.519 4.869 4.350 -0.000 0.000 0.272 460 E C -0.478 176.203 176.600 0.136 0.000 0.982 460 E CA -0.221 56.259 56.400 0.133 0.000 0.842 460 E CB 1.389 31.127 29.700 0.064 0.000 1.144 460 E HN 0.710 nan 8.360 nan 0.000 0.397 461 G N 1.572 110.411 108.800 0.064 0.000 2.612 461 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 461 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 461 G C -0.448 174.359 174.900 -0.156 0.000 1.274 461 G CA -0.448 44.595 45.100 -0.095 0.000 0.849 461 G HN 0.768 nan 8.290 nan 0.000 0.595 462 I N -2.069 118.322 120.570 -0.298 0.000 2.612 462 I HA 0.879 5.049 4.170 -0.000 0.000 0.295 462 I C -0.337 175.412 176.117 -0.612 0.000 1.011 462 I CA -0.847 60.299 61.300 -0.258 0.000 1.326 462 I CB 0.974 38.889 38.000 -0.141 0.000 1.427 462 I HN 0.407 nan 8.210 nan 0.000 0.537 463 F N 2.374 122.117 119.950 -0.344 0.000 2.629 463 F HA 0.547 5.074 4.527 -0.000 0.000 0.316 463 F C -0.559 174.995 175.800 -0.410 0.000 1.081 463 F CA -0.650 57.064 58.000 -0.476 0.000 0.954 463 F CB 1.861 40.388 39.000 -0.789 0.000 1.337 463 F HN 0.664 nan 8.300 nan 0.000 0.474 464 H N -0.288 118.736 119.070 -0.076 0.000 3.179 464 H HA 0.410 4.966 4.556 0.000 0.000 0.331 464 H C -1.475 173.911 175.328 0.096 0.000 1.013 464 H CA -0.400 55.710 56.048 0.104 0.000 1.430 464 H CB 1.229 31.029 29.762 0.065 0.000 1.895 464 H HN 0.532 nan 8.280 nan 0.000 0.468 465 T N 3.573 117.927 114.554 -0.333 0.000 2.904 465 T HA 0.118 4.468 4.350 -0.000 0.000 0.290 465 T C 0.100 174.235 174.700 -0.943 0.000 1.018 465 T CA -0.558 61.114 62.100 -0.713 0.000 1.075 465 T CB 0.969 69.107 68.868 -1.216 0.000 0.986 465 T HN 0.627 nan 8.240 nan 0.000 0.523 466 E N 1.207 121.038 120.200 -0.614 0.000 1.963 466 E HA 0.197 4.547 4.350 -0.000 0.000 0.274 466 E C -0.300 176.090 176.600 -0.349 0.000 1.061 466 E CA -0.389 55.796 56.400 -0.357 0.000 0.847 466 E CB 0.162 29.765 29.700 -0.162 0.000 1.083 466 E HN 0.660 nan 8.360 nan 0.000 0.402 467 W N 3.478 124.575 121.300 -0.339 0.000 2.443 467 W HA 0.055 4.715 4.660 -0.000 0.000 0.296 467 W C 0.787 177.053 176.519 -0.421 0.000 1.202 467 W CA -0.455 56.599 57.345 -0.485 0.000 1.312 467 W CB -0.129 28.730 29.460 -1.003 0.000 1.120 467 W HN 0.388 nan 8.180 nan 0.000 0.536 468 L N 0.000 121.152 121.223 -0.119 0.000 2.949 468 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 468 L CA 0.000 54.818 54.840 -0.037 0.000 0.813 468 L CB 0.000 42.075 42.059 0.026 0.000 0.961 468 L HN 0.000 nan 8.230 nan 0.000 0.502