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 2wzz_1_A DATA FIRST_RESID 29 DATA SEQUENCE APADRLKALV DAAVQPVMKA NDIPGLAVAI SLKGEPHYFS YGLASKEDGR DATA SEQUENCE RVTPETLFEI GSVSKTFTAT LAGYALTQDK MRLDDRASQH WPALQGSRFD DATA SEQUENCE GISLLDLATY TAGGLPLQFP DSVQKDQAQI RDYYRQWQPT YAPGSQRLYS DATA SEQUENCE NPSIGLFGYL AARSLGQPFE RLMEQQVFPA LGLEQTHLDV PEAALAQYAQ DATA SEQUENCE GYGKDDRPLR VGPGPLDAEG YGVKTSAADL LRFVDANLHP ERLDRPWAQA DATA SEQUENCE LDATHRGYYK VGDMTQGLGW EAYDWPISLK RLQAGNSTPM ALQPHRIARL DATA SEQUENCE PAPQALEGQR LLNKTGSTNG FGAYVAFVPG RDLGLVILAN RNYPNAERVK DATA SEQUENCE IAYAILSGLE 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.598 177.584 0.024 0.000 1.274 29 A CA 0.000 52.050 52.037 0.021 0.000 0.836 29 A CB 0.000 19.009 19.000 0.015 0.000 0.831 30 P HA -0.045 nan 4.420 nan 0.000 0.215 30 P C 1.808 179.130 177.300 0.037 0.000 1.157 30 P CA 2.544 65.658 63.100 0.024 0.000 0.868 30 P CB -0.062 31.654 31.700 0.028 0.000 0.788 31 A N -0.216 122.639 122.820 0.059 0.000 1.902 31 A HA -0.223 4.261 4.320 0.272 0.000 0.217 31 A C 2.008 179.650 177.584 0.097 0.000 1.181 31 A CA 2.112 54.206 52.037 0.095 0.000 0.623 31 A CB -1.459 17.597 19.000 0.094 0.000 0.818 31 A HN 0.088 nan 8.150 nan 0.000 0.443 32 D N -0.540 119.899 120.400 0.066 0.000 2.117 32 D HA -0.111 4.692 4.640 0.272 0.000 0.197 32 D C 2.238 178.561 176.300 0.039 0.000 0.987 32 D CA 1.097 55.130 54.000 0.056 0.000 0.829 32 D CB -0.307 40.517 40.800 0.039 0.000 0.961 32 D HN 0.423 nan 8.370 nan 0.000 0.460 33 R N -0.167 120.347 120.500 0.023 0.000 2.092 33 R HA -0.069 4.435 4.340 0.272 0.000 0.231 33 R C 2.242 178.530 176.300 -0.021 0.000 1.119 33 R CA 0.414 56.514 56.100 0.001 0.000 0.970 33 R CB -0.390 29.907 30.300 -0.003 0.000 0.864 33 R HN 0.148 nan 8.270 nan 0.000 0.440 34 L N 1.793 123.009 121.223 -0.012 0.000 2.017 34 L HA -0.170 4.333 4.340 0.272 0.000 0.208 34 L C 2.324 179.106 176.870 -0.146 0.000 1.073 34 L CA 1.844 56.651 54.840 -0.055 0.000 0.745 34 L CB -0.457 41.598 42.059 -0.007 0.000 0.894 34 L HN -0.009 nan 8.230 nan 0.000 0.432 35 K N -0.612 119.786 120.400 -0.003 0.000 2.032 35 K HA -0.219 4.264 4.320 0.272 0.000 0.209 35 K C 1.977 178.520 176.600 -0.095 0.000 1.048 35 K CA 1.579 57.844 56.287 -0.036 0.000 0.927 35 K CB -0.312 32.305 32.500 0.196 0.000 0.712 35 K HN 0.443 nan 8.250 nan 0.000 0.441 36 A N 1.417 124.216 122.820 -0.036 0.000 1.908 36 A HA -0.176 4.307 4.320 0.272 0.000 0.218 36 A C 2.085 179.633 177.584 -0.060 0.000 1.181 36 A CA 1.596 53.616 52.037 -0.027 0.000 0.627 36 A CB -0.664 18.331 19.000 -0.009 0.000 0.818 36 A HN 0.436 nan 8.150 nan 0.000 0.445 37 L N -0.117 121.051 121.223 -0.091 0.000 2.017 37 L HA -0.095 4.408 4.340 0.272 0.000 0.208 37 L C 2.355 179.145 176.870 -0.132 0.000 1.073 37 L CA 2.081 56.865 54.840 -0.095 0.000 0.745 37 L CB -0.546 41.457 42.059 -0.092 0.000 0.894 37 L HN 0.142 nan 8.230 nan 0.000 0.432 38 V N -0.069 119.694 119.914 -0.251 0.000 2.307 38 V HA -0.241 4.042 4.120 0.272 0.000 0.245 38 V C 2.303 178.315 176.094 -0.137 0.000 1.045 38 V CA 1.813 63.942 62.300 -0.284 0.000 1.024 38 V CB -0.887 30.512 31.823 -0.707 0.000 0.651 38 V HN 0.423 nan 8.190 nan 0.000 0.449 39 D N 0.791 121.151 120.400 -0.067 0.000 2.116 39 D HA -0.168 4.635 4.640 0.272 0.000 0.193 39 D C 2.207 178.491 176.300 -0.027 0.000 0.998 39 D CA 1.814 55.846 54.000 0.053 0.000 0.836 39 D CB -0.399 40.460 40.800 0.098 0.000 0.951 39 D HN 0.441 nan 8.370 nan 0.000 0.449 40 A N 0.605 123.402 122.820 -0.037 0.000 1.972 40 A HA 0.013 4.496 4.320 0.272 0.000 0.219 40 A C 2.251 179.808 177.584 -0.045 0.000 1.169 40 A CA 2.055 54.072 52.037 -0.033 0.000 0.635 40 A CB -0.513 18.472 19.000 -0.025 0.000 0.810 40 A HN 0.245 nan 8.150 nan 0.000 0.446 41 A N -0.850 121.935 122.820 -0.058 0.000 1.898 41 A HA 0.139 4.623 4.320 0.272 0.000 0.214 41 A C 2.191 179.724 177.584 -0.085 0.000 1.183 41 A CA 1.607 53.614 52.037 -0.049 0.000 0.622 41 A CB -0.620 18.360 19.000 -0.033 0.000 0.824 41 A HN 0.321 nan 8.150 nan 0.000 0.444 42 V N -0.219 119.597 119.914 -0.163 0.000 2.379 42 V HA -0.215 4.068 4.120 0.272 0.000 0.243 42 V C 2.576 178.498 176.094 -0.286 0.000 1.035 42 V CA 1.848 63.974 62.300 -0.289 0.000 1.035 42 V CB -0.912 30.541 31.823 -0.618 0.000 0.673 42 V HN 0.586 nan 8.190 nan 0.000 0.457 43 Q N 0.161 119.815 119.800 -0.243 0.000 2.061 43 Q HA -0.173 4.331 4.340 0.272 0.000 0.204 43 Q C -0.069 175.867 176.000 -0.106 0.000 0.984 43 Q CA 2.168 57.875 55.803 -0.160 0.000 0.846 43 Q CB -1.304 27.400 28.738 -0.056 0.000 0.902 43 Q HN 0.559 nan 8.270 nan 0.000 0.421 44 P HA -0.095 nan 4.420 nan 0.000 0.217 44 P C 1.439 178.699 177.300 -0.066 0.000 1.150 44 P CA 1.127 64.193 63.100 -0.057 0.000 0.832 44 P CB -0.024 31.653 31.700 -0.038 0.000 0.787 45 V N -0.258 119.608 119.914 -0.080 0.000 2.358 45 V HA -0.199 4.084 4.120 0.272 0.000 0.246 45 V C 2.793 178.798 176.094 -0.148 0.000 1.047 45 V CA 1.663 63.916 62.300 -0.078 0.000 1.035 45 V CB -1.123 30.677 31.823 -0.038 0.000 0.658 45 V HN 0.016 nan 8.190 nan 0.000 0.452 46 M N -0.340 119.145 119.600 -0.192 0.000 2.080 46 M HA -0.215 4.428 4.480 0.272 0.000 0.260 46 M C 2.571 178.786 176.300 -0.143 0.000 1.068 46 M CA 1.959 57.131 55.300 -0.213 0.000 1.109 46 M CB -0.366 32.117 32.600 -0.195 0.000 1.342 46 M HN 0.220 nan 8.290 nan 0.000 0.405 47 K N -0.068 120.272 120.400 -0.100 0.000 2.026 47 K HA -0.031 4.452 4.320 0.272 0.000 0.208 47 K C 2.089 178.653 176.600 -0.060 0.000 1.048 47 K CA 1.303 57.550 56.287 -0.067 0.000 0.929 47 K CB -1.135 31.337 32.500 -0.047 0.000 0.713 47 K HN 0.567 nan 8.250 nan 0.000 0.439 48 A N 1.385 124.171 122.820 -0.056 0.000 2.015 48 A HA -0.086 4.398 4.320 0.272 0.000 0.219 48 A C 1.755 179.321 177.584 -0.031 0.000 1.163 48 A CA 1.469 53.485 52.037 -0.035 0.000 0.646 48 A CB -0.304 18.682 19.000 -0.023 0.000 0.806 48 A HN 0.469 nan 8.150 nan 0.000 0.448 49 N N -0.398 118.267 118.700 -0.058 0.000 2.203 49 N HA 0.030 4.933 4.740 0.272 0.000 0.207 49 N C -0.521 174.947 175.510 -0.071 0.000 1.130 49 N CA 0.558 53.580 53.050 -0.046 0.000 0.861 49 N CB 0.356 38.807 38.487 -0.059 0.000 1.005 49 N HN 0.382 nan 8.380 nan 0.000 0.507 50 D N 1.246 121.599 120.400 -0.079 0.000 2.686 50 D HA -0.190 4.613 4.640 0.272 0.000 0.235 50 D C -0.534 175.703 176.300 -0.105 0.000 1.160 50 D CA 0.450 54.401 54.000 -0.081 0.000 0.645 50 D CB -1.433 39.332 40.800 -0.059 0.000 1.039 50 D HN 0.371 nan 8.370 nan 0.000 0.423 51 I N 0.346 120.831 120.570 -0.142 0.000 2.379 51 I HA 0.140 4.474 4.170 0.272 0.000 0.290 51 I C -0.985 175.076 176.117 -0.093 0.000 1.063 51 I CA -1.881 59.331 61.300 -0.147 0.000 1.351 51 I CB 1.094 38.931 38.000 -0.272 0.000 1.410 51 I HN -0.023 nan 8.210 nan 0.000 0.505 52 P HA -0.012 nan 4.420 nan 0.000 0.216 52 P C 0.423 177.741 177.300 0.030 0.000 1.153 52 P CA 0.530 63.577 63.100 -0.088 0.000 0.844 52 P CB 0.326 31.882 31.700 -0.239 0.000 0.787 53 G N -0.928 107.944 108.800 0.121 0.000 2.682 53 G HA2 0.632 4.755 3.960 0.272 0.000 0.300 53 G HA3 0.632 4.755 3.960 0.272 0.000 0.300 53 G C -2.294 172.793 174.900 0.311 0.000 1.391 53 G CA -0.282 44.961 45.100 0.237 0.000 0.990 53 G HN 0.173 nan 8.290 nan 0.000 0.501 54 L N 1.311 122.724 121.223 0.316 0.000 2.526 54 L HA 0.811 5.315 4.340 0.272 0.000 0.263 54 L C -0.550 176.503 176.870 0.304 0.000 0.943 54 L CA -0.783 54.183 54.840 0.210 0.000 0.859 54 L CB 2.045 44.140 42.059 0.060 0.000 1.313 54 L HN 0.842 nan 8.230 nan 0.000 0.406 55 A N 4.568 127.460 122.820 0.121 0.000 2.331 55 A HA 0.811 5.295 4.320 0.272 0.000 0.320 55 A C -1.297 176.404 177.584 0.193 0.000 1.138 55 A CA -0.493 51.669 52.037 0.208 0.000 0.790 55 A CB 1.705 20.823 19.000 0.197 0.000 1.206 55 A HN 0.425 nan 8.150 nan 0.000 0.470 56 V N 1.335 121.452 119.914 0.337 0.000 2.513 56 V HA 0.788 5.071 4.120 0.272 0.000 0.299 56 V C 0.308 176.634 176.094 0.388 0.000 1.035 56 V CA -0.162 62.343 62.300 0.343 0.000 0.889 56 V CB 1.596 33.669 31.823 0.418 0.000 0.988 56 V HN 1.276 nan 8.190 nan 0.000 0.440 57 A N 5.638 128.655 122.820 0.328 0.000 2.374 57 A HA 0.919 5.403 4.320 0.272 0.000 0.305 57 A C -1.102 176.618 177.584 0.225 0.000 1.053 57 A CA -0.456 51.783 52.037 0.337 0.000 0.726 57 A CB 1.094 20.339 19.000 0.409 0.000 1.229 57 A HN 0.733 nan 8.150 nan 0.000 0.431 58 I N 1.309 121.989 120.570 0.184 0.000 2.465 58 I HA 0.394 4.727 4.170 0.272 0.000 0.291 58 I C 0.241 176.428 176.117 0.117 0.000 1.014 58 I CA -0.471 60.921 61.300 0.154 0.000 1.093 58 I CB 2.358 40.471 38.000 0.189 0.000 1.267 58 I HN 0.541 nan 8.210 nan 0.000 0.431 59 S N 6.860 122.606 115.700 0.077 0.000 2.422 59 S HA 0.685 5.318 4.470 0.272 0.000 0.308 59 S C -1.006 173.642 174.600 0.080 0.000 1.097 59 S CA -0.442 57.794 58.200 0.059 0.000 1.099 59 S CB 0.470 63.676 63.200 0.012 0.000 0.976 59 S HN 0.435 nan 8.310 nan 0.000 0.471 60 L N 5.196 126.499 121.223 0.134 0.000 2.438 60 L HA 0.563 5.066 4.340 0.272 0.000 0.270 60 L C -0.020 176.915 176.870 0.109 0.000 0.972 60 L CA 0.045 54.948 54.840 0.106 0.000 0.831 60 L CB 1.152 43.252 42.059 0.069 0.000 1.273 60 L HN 0.842 nan 8.230 nan 0.000 0.405 61 K N 4.367 124.806 120.400 0.066 0.000 3.012 61 K HA -0.200 4.284 4.320 0.272 0.000 0.259 61 K C 0.861 177.484 176.600 0.038 0.000 0.989 61 K CA 0.854 57.173 56.287 0.053 0.000 0.728 61 K CB -1.767 30.765 32.500 0.053 0.000 1.260 61 K HN 1.374 nan 8.250 nan 0.000 0.480 62 G N -0.273 108.545 108.800 0.031 0.000 2.143 62 G HA2 -0.310 3.813 3.960 0.272 0.000 0.248 62 G HA3 -0.310 3.813 3.960 0.272 0.000 0.248 62 G C -0.330 174.550 174.900 -0.034 0.000 0.991 62 G CA 0.685 45.780 45.100 -0.008 0.000 0.689 62 G HN 0.493 nan 8.290 nan 0.000 0.522 63 E N 0.441 120.623 120.200 -0.030 0.000 2.293 63 E HA 0.477 4.990 4.350 0.272 0.000 0.270 63 E C -2.782 173.681 176.600 -0.229 0.000 0.879 63 E CA -2.155 54.162 56.400 -0.139 0.000 0.756 63 E CB 3.015 32.612 29.700 -0.170 0.000 1.208 63 E HN 0.151 nan 8.360 nan 0.000 0.428 64 P HA 0.222 nan 4.420 nan 0.000 0.288 64 P C -1.114 175.667 177.300 -0.865 0.000 1.267 64 P CA -0.279 62.532 63.100 -0.482 0.000 0.815 64 P CB 1.025 32.453 31.700 -0.454 0.000 0.989 65 H N 2.011 120.750 119.070 -0.553 0.000 2.689 65 H HA 0.329 5.043 4.556 0.262 0.000 0.346 65 H C -0.743 174.225 175.328 -0.600 0.000 1.037 65 H CA -0.181 55.565 56.048 -0.504 0.000 1.234 65 H CB 1.246 30.948 29.762 -0.100 0.000 1.572 65 H HN 0.396 nan 8.280 nan 0.000 0.524 66 Y N 1.931 122.050 120.300 -0.303 0.000 2.393 66 Y HA 0.413 5.112 4.550 0.248 0.000 0.341 66 Y C -0.566 174.931 175.900 -0.671 0.000 0.988 66 Y CA -0.982 56.957 58.100 -0.269 0.000 1.078 66 Y CB 1.305 39.678 38.460 -0.144 0.000 1.203 66 Y HN 0.390 nan 8.280 nan 0.000 0.453 67 F N 0.952 121.044 119.950 0.236 0.000 2.562 67 F HA 0.585 5.253 4.527 0.235 0.000 0.319 67 F C -0.284 175.531 175.800 0.026 0.000 1.154 67 F CA -0.667 57.381 58.000 0.080 0.000 0.931 67 F CB 2.078 41.185 39.000 0.179 0.000 1.198 67 F HN 0.281 nan 8.300 nan 0.000 0.444 68 S N 2.552 118.198 115.700 -0.090 0.000 2.500 68 S HA 0.727 5.360 4.470 0.272 0.000 0.301 68 S C -1.579 172.865 174.600 -0.260 0.000 1.092 68 S CA -0.774 57.417 58.200 -0.016 0.000 1.030 68 S CB 1.198 64.422 63.200 0.040 0.000 1.031 68 S HN 0.423 nan 8.310 nan 0.000 0.483 69 Y N 0.666 121.060 120.300 0.157 0.000 2.442 69 Y HA 0.636 5.254 4.550 0.114 0.000 0.344 69 Y C 0.837 176.802 175.900 0.108 0.000 0.976 69 Y CA 0.026 58.197 58.100 0.117 0.000 1.040 69 Y CB 1.666 40.183 38.460 0.095 0.000 1.228 69 Y HN 1.039 nan 8.280 nan 0.000 0.451 70 G N 1.871 110.798 108.800 0.211 0.000 2.569 70 G HA2 -0.243 3.880 3.960 0.272 0.000 0.259 70 G HA3 -0.243 3.880 3.960 0.272 0.000 0.259 70 G C -1.382 173.590 174.900 0.120 0.000 1.263 70 G CA -0.496 44.689 45.100 0.141 0.000 0.928 70 G HN 0.662 nan 8.290 nan 0.000 0.572 71 L N 0.495 121.778 121.223 0.100 0.000 2.341 71 L HA 0.632 5.135 4.340 0.272 0.000 0.278 71 L C 1.617 178.558 176.870 0.118 0.000 1.005 71 L CA -0.300 54.590 54.840 0.084 0.000 0.818 71 L CB 1.747 43.830 42.059 0.040 0.000 1.259 71 L HN 0.996 nan 8.230 nan 0.000 0.418 72 A N 1.873 124.753 122.820 0.100 0.000 1.929 72 A HA -0.025 4.458 4.320 0.272 0.000 0.216 72 A C 1.049 178.707 177.584 0.123 0.000 1.176 72 A CA 1.154 53.236 52.037 0.075 0.000 0.628 72 A CB 0.038 19.042 19.000 0.006 0.000 0.816 72 A HN 0.553 nan 8.150 nan 0.000 0.444 73 S N -1.458 114.314 115.700 0.119 0.000 2.672 73 S HA 0.424 5.057 4.470 0.272 0.000 0.291 73 S C 0.322 174.999 174.600 0.127 0.000 1.145 73 S CA -0.686 57.614 58.200 0.167 0.000 1.013 73 S CB 1.105 64.357 63.200 0.087 0.000 1.017 73 S HN 0.340 nan 8.310 nan 0.000 0.487 74 K N 2.670 123.157 120.400 0.145 0.000 2.148 74 K HA -0.071 4.413 4.320 0.272 0.000 0.204 74 K C 1.126 177.747 176.600 0.036 0.000 1.050 74 K CA 1.430 57.721 56.287 0.006 0.000 0.942 74 K CB 0.060 32.468 32.500 -0.153 0.000 0.724 74 K HN 0.541 nan 8.250 nan 0.000 0.446 75 E N 0.824 121.073 120.200 0.082 0.000 2.086 75 E HA -0.135 4.379 4.350 0.272 0.000 0.190 75 E C 1.202 177.822 176.600 0.034 0.000 0.975 75 E CA 1.484 57.915 56.400 0.053 0.000 0.813 75 E CB 0.056 29.794 29.700 0.063 0.000 0.768 75 E HN 0.440 nan 8.360 nan 0.000 0.457 76 D N -1.847 118.574 120.400 0.036 0.000 2.369 76 D HA 0.147 4.950 4.640 0.272 0.000 0.211 76 D C 1.152 177.464 176.300 0.021 0.000 1.077 76 D CA 0.553 54.566 54.000 0.022 0.000 0.842 76 D CB 0.380 41.189 40.800 0.015 0.000 0.947 76 D HN 0.161 nan 8.370 nan 0.000 0.509 77 G N 0.590 109.406 108.800 0.027 0.000 2.162 77 G HA2 -0.370 3.753 3.960 0.272 0.000 0.260 77 G HA3 -0.370 3.753 3.960 0.272 0.000 0.260 77 G C 0.199 175.114 174.900 0.025 0.000 0.976 77 G CA -0.092 45.022 45.100 0.022 0.000 0.655 77 G HN 0.428 nan 8.290 nan 0.000 0.533 78 R N 0.769 121.286 120.500 0.028 0.000 2.502 78 R HA 0.280 4.783 4.340 0.272 0.000 0.292 78 R C 1.040 177.362 176.300 0.037 0.000 0.998 78 R CA 0.164 56.280 56.100 0.027 0.000 1.056 78 R CB 0.334 30.648 30.300 0.023 0.000 0.939 78 R HN 0.338 nan 8.270 nan 0.000 0.411 79 R N 1.707 122.229 120.500 0.035 0.000 2.531 79 R HA 0.182 4.686 4.340 0.272 0.000 0.273 79 R C -0.201 176.136 176.300 0.063 0.000 1.070 79 R CA -0.660 55.469 56.100 0.050 0.000 1.112 79 R CB 1.029 31.352 30.300 0.038 0.000 1.049 79 R HN 0.283 nan 8.270 nan 0.000 0.508 80 V N 2.300 122.277 119.914 0.105 0.000 2.655 80 V HA 0.069 4.352 4.120 0.272 0.000 0.300 80 V C 0.879 177.042 176.094 0.115 0.000 1.044 80 V CA 0.400 62.794 62.300 0.156 0.000 1.095 80 V CB 0.990 32.988 31.823 0.291 0.000 0.952 80 V HN 0.985 nan 8.190 nan 0.000 0.485 81 T N 2.572 117.188 114.554 0.104 0.000 2.864 81 T HA 0.498 5.011 4.350 0.272 0.000 0.289 81 T C -2.473 172.257 174.700 0.050 0.000 1.082 81 T CA -2.021 60.107 62.100 0.047 0.000 1.009 81 T CB 2.171 71.039 68.868 -0.000 0.000 1.234 81 T HN 0.324 nan 8.240 nan 0.000 0.526 82 P HA 0.130 nan 4.420 nan 0.000 0.234 82 P C 0.587 177.805 177.300 -0.137 0.000 1.167 82 P CA 0.689 63.674 63.100 -0.191 0.000 0.763 82 P CB 0.063 31.380 31.700 -0.639 0.000 0.835 83 E N -1.984 118.173 120.200 -0.072 0.000 2.498 83 E HA 0.078 4.591 4.350 0.272 0.000 0.203 83 E C 0.016 176.617 176.600 0.001 0.000 1.013 83 E CA 0.059 56.431 56.400 -0.046 0.000 0.927 83 E CB 0.041 29.703 29.700 -0.063 0.000 1.012 83 E HN 0.120 nan 8.360 nan 0.000 0.482 84 T N 2.166 116.745 114.554 0.042 0.000 2.902 84 T HA 0.099 4.613 4.350 0.272 0.000 0.301 84 T C 0.299 174.995 174.700 -0.007 0.000 1.012 84 T CA 0.249 62.343 62.100 -0.009 0.000 1.151 84 T CB 0.443 69.287 68.868 -0.040 0.000 0.946 84 T HN 0.063 nan 8.240 nan 0.000 0.542 85 L N 4.166 125.330 121.223 -0.098 0.000 2.290 85 L HA 0.486 4.990 4.340 0.272 0.000 0.284 85 L C -0.409 176.344 176.870 -0.195 0.000 1.078 85 L CA -0.435 54.342 54.840 -0.105 0.000 0.815 85 L CB 0.265 42.198 42.059 -0.210 0.000 1.162 85 L HN 0.536 nan 8.230 nan 0.000 0.435 86 F N 0.616 120.546 119.950 -0.033 0.000 2.538 86 F HA 0.360 5.062 4.527 0.292 0.000 0.325 86 F C 0.460 176.032 175.800 -0.381 0.000 1.066 86 F CA -0.858 57.110 58.000 -0.053 0.000 0.946 86 F CB 1.521 40.642 39.000 0.202 0.000 1.199 86 F HN 0.405 nan 8.300 nan 0.000 0.473 87 E N 2.752 122.499 120.200 -0.755 0.000 2.344 87 E HA 0.158 4.672 4.350 0.272 0.000 0.270 87 E C 0.694 177.260 176.600 -0.058 0.000 1.021 87 E CA 0.043 56.165 56.400 -0.464 0.000 0.887 87 E CB 0.942 30.267 29.700 -0.625 0.000 0.997 87 E HN 0.643 nan 8.360 nan 0.000 0.429 88 I N -0.077 120.520 120.570 0.044 0.000 4.018 88 I HA 0.309 4.642 4.170 0.272 0.000 0.337 88 I C 0.998 177.225 176.117 0.184 0.000 1.327 88 I CA -0.062 61.327 61.300 0.148 0.000 1.100 88 I CB -0.020 38.076 38.000 0.161 0.000 1.025 88 I HN 0.704 nan 8.210 nan 0.000 0.396 89 G N 2.221 111.132 108.800 0.185 0.000 2.634 89 G HA2 -0.384 3.739 3.960 0.272 0.000 0.309 89 G HA3 -0.384 3.739 3.960 0.272 0.000 0.309 89 G C 0.730 175.789 174.900 0.265 0.000 1.265 89 G CA 0.627 45.868 45.100 0.236 0.000 0.998 89 G HN 0.366 nan 8.290 nan 0.000 0.551 90 S N 0.056 115.908 115.700 0.253 0.000 2.500 90 S HA 0.026 4.659 4.470 0.272 0.000 0.239 90 S C 2.399 177.137 174.600 0.230 0.000 0.989 90 S CA 1.304 59.666 58.200 0.270 0.000 0.951 90 S CB -0.143 63.247 63.200 0.315 0.000 0.759 90 S HN 0.747 nan 8.310 nan 0.000 0.523 91 V N 1.677 121.717 119.914 0.209 0.000 2.688 91 V HA -0.171 4.112 4.120 0.272 0.000 0.256 91 V C 2.190 178.418 176.094 0.223 0.000 1.084 91 V CA 1.576 63.983 62.300 0.179 0.000 1.103 91 V CB -0.965 30.985 31.823 0.212 0.000 0.688 91 V HN 0.456 nan 8.190 nan 0.000 0.480 92 S N -0.163 115.698 115.700 0.268 0.000 2.420 92 S HA -0.262 4.371 4.470 0.272 0.000 0.237 92 S C 1.903 176.685 174.600 0.304 0.000 1.023 92 S CA 1.479 59.873 58.200 0.323 0.000 0.991 92 S CB -0.321 63.012 63.200 0.222 0.000 0.792 92 S HN 0.662 nan 8.310 nan 0.000 0.488 93 K N 0.872 121.398 120.400 0.211 0.000 2.280 93 K HA -0.093 4.390 4.320 0.272 0.000 0.202 93 K C 2.406 179.058 176.600 0.087 0.000 1.047 93 K CA 1.570 57.960 56.287 0.172 0.000 0.942 93 K CB -0.445 32.165 32.500 0.183 0.000 0.739 93 K HN 0.624 nan 8.250 nan 0.000 0.457 94 T N -1.371 113.146 114.554 -0.061 0.000 2.904 94 T HA -0.070 4.443 4.350 0.272 0.000 0.267 94 T C 1.716 176.415 174.700 -0.002 0.000 1.059 94 T CA 0.691 62.630 62.100 -0.269 0.000 1.137 94 T CB -0.328 68.053 68.868 -0.812 0.000 0.879 94 T HN 0.012 nan 8.240 nan 0.000 0.467 95 F N 2.250 122.233 119.950 0.054 0.000 2.146 95 F HA 0.039 4.727 4.527 0.268 0.000 0.298 95 F C 3.002 178.880 175.800 0.130 0.000 1.096 95 F CA 1.314 59.325 58.000 0.017 0.000 1.275 95 F CB -1.166 37.802 39.000 -0.053 0.000 1.008 95 F HN 0.119 nan 8.300 nan 0.000 0.480 96 T N -0.035 114.750 114.554 0.385 0.000 2.720 96 T HA -0.231 4.282 4.350 0.272 0.000 0.268 96 T C 2.272 177.153 174.700 0.302 0.000 1.037 96 T CA 1.385 63.728 62.100 0.406 0.000 1.144 96 T CB -0.692 68.379 68.868 0.339 0.000 0.864 96 T HN 0.303 nan 8.240 nan 0.000 0.444 97 A N 1.178 124.161 122.820 0.271 0.000 1.972 97 A HA -0.115 4.368 4.320 0.272 0.000 0.219 97 A C 2.531 180.271 177.584 0.261 0.000 1.169 97 A CA 1.950 54.161 52.037 0.290 0.000 0.635 97 A CB -1.091 18.033 19.000 0.206 0.000 0.810 97 A HN 0.487 nan 8.150 nan 0.000 0.446 98 T N 0.266 114.980 114.554 0.268 0.000 2.812 98 T HA -0.065 4.448 4.350 0.272 0.000 0.264 98 T C 1.847 176.720 174.700 0.288 0.000 1.042 98 T CA 1.090 63.371 62.100 0.302 0.000 1.140 98 T CB -0.256 68.840 68.868 0.380 0.000 0.870 98 T HN 0.320 nan 8.240 nan 0.000 0.445 99 L N 1.567 122.928 121.223 0.229 0.000 2.046 99 L HA -0.032 4.471 4.340 0.272 0.000 0.208 99 L C 2.633 179.567 176.870 0.107 0.000 1.077 99 L CA 2.196 57.133 54.840 0.162 0.000 0.747 99 L CB -1.416 40.652 42.059 0.016 0.000 0.896 99 L HN 0.269 nan 8.230 nan 0.000 0.432 100 A N -0.105 122.740 122.820 0.042 0.000 1.902 100 A HA -0.107 4.377 4.320 0.272 0.000 0.217 100 A C 2.373 179.967 177.584 0.016 0.000 1.181 100 A CA 1.498 53.471 52.037 -0.105 0.000 0.623 100 A CB -1.280 17.541 19.000 -0.298 0.000 0.818 100 A HN 0.516 nan 8.150 nan 0.000 0.443 101 G N -1.631 107.239 108.800 0.116 0.000 2.442 101 G HA2 -0.302 3.821 3.960 0.272 0.000 0.219 101 G HA3 -0.302 3.821 3.960 0.272 0.000 0.219 101 G C 1.539 176.457 174.900 0.031 0.000 1.141 101 G CA 1.341 46.502 45.100 0.101 0.000 0.763 101 G HN 0.579 nan 8.290 nan 0.000 0.554 102 Y N 1.978 122.205 120.300 -0.121 0.000 2.145 102 Y HA 0.032 4.745 4.550 0.273 0.000 0.286 102 Y C 2.940 178.697 175.900 -0.238 0.000 1.145 102 Y CA 1.316 59.233 58.100 -0.306 0.000 1.148 102 Y CB -0.561 37.618 38.460 -0.468 0.000 0.981 102 Y HN 0.245 nan 8.280 nan 0.000 0.507 103 A N 0.258 122.962 122.820 -0.193 0.000 1.908 103 A HA -0.193 4.291 4.320 0.272 0.000 0.218 103 A C 2.344 179.787 177.584 -0.236 0.000 1.181 103 A CA 1.990 53.870 52.037 -0.261 0.000 0.627 103 A CB -1.181 17.702 19.000 -0.195 0.000 0.818 103 A HN 0.571 nan 8.150 nan 0.000 0.445 104 L N -0.436 120.695 121.223 -0.153 0.000 2.027 104 L HA -0.140 4.363 4.340 0.272 0.000 0.206 104 L C 2.897 179.698 176.870 -0.115 0.000 1.074 104 L CA 1.847 56.632 54.840 -0.092 0.000 0.745 104 L CB -0.665 41.387 42.059 -0.011 0.000 0.898 104 L HN 0.630 nan 8.230 nan 0.000 0.433 105 T N -4.240 110.224 114.554 -0.151 0.000 3.085 105 T HA -0.065 4.448 4.350 0.272 0.000 0.263 105 T C 1.535 176.104 174.700 -0.219 0.000 1.127 105 T CA 0.309 62.320 62.100 -0.148 0.000 1.103 105 T CB 0.004 68.799 68.868 -0.121 0.000 0.921 105 T HN 0.219 nan 8.240 nan 0.000 0.510 106 Q N 1.025 120.627 119.800 -0.329 0.000 2.320 106 Q HA 0.082 4.585 4.340 0.272 0.000 0.201 106 Q C -0.066 175.803 176.000 -0.219 0.000 0.910 106 Q CA 0.173 55.766 55.803 -0.349 0.000 0.946 106 Q CB 0.035 28.420 28.738 -0.588 0.000 1.062 106 Q HN 0.566 nan 8.270 nan 0.000 0.503 107 D N 0.229 120.535 120.400 -0.157 0.000 2.945 107 D HA -0.172 4.631 4.640 0.272 0.000 0.225 107 D C 0.668 176.921 176.300 -0.078 0.000 1.158 107 D CA 0.622 54.566 54.000 -0.093 0.000 0.805 107 D CB -0.457 40.299 40.800 -0.073 0.000 1.098 107 D HN 0.253 nan 8.370 nan 0.000 0.426 108 K N -0.728 119.608 120.400 -0.107 0.000 2.356 108 K HA 0.130 4.613 4.320 0.272 0.000 0.195 108 K C 1.295 177.890 176.600 -0.008 0.000 1.037 108 K CA 0.580 56.824 56.287 -0.072 0.000 1.014 108 K CB 0.446 32.871 32.500 -0.126 0.000 0.815 108 K HN 0.594 nan 8.250 nan 0.000 0.507 109 M N -1.535 118.044 119.600 -0.035 0.000 2.682 109 M HA 0.465 5.108 4.480 0.272 0.000 0.272 109 M C -1.612 174.702 176.300 0.023 0.000 1.232 109 M CA -0.942 54.367 55.300 0.016 0.000 0.849 109 M CB 2.269 34.741 32.600 -0.213 0.000 1.695 109 M HN -0.328 nan 8.290 nan 0.000 0.481 110 R N 0.408 120.955 120.500 0.079 0.000 2.807 110 R HA 0.605 5.108 4.340 0.272 0.000 0.276 110 R C 0.358 176.708 176.300 0.084 0.000 0.979 110 R CA -0.825 55.314 56.100 0.065 0.000 0.928 110 R CB 2.203 32.539 30.300 0.061 0.000 1.191 110 R HN 0.782 nan 8.270 nan 0.000 0.471 111 L N 1.105 122.367 121.223 0.064 0.000 2.191 111 L HA -0.179 4.325 4.340 0.272 0.000 0.212 111 L C 1.184 178.073 176.870 0.033 0.000 1.103 111 L CA 1.323 56.188 54.840 0.042 0.000 0.769 111 L CB -0.249 41.782 42.059 -0.047 0.000 0.908 111 L HN 0.726 nan 8.230 nan 0.000 0.438 112 D N -2.241 118.186 120.400 0.045 0.000 2.340 112 D HA -0.037 4.766 4.640 0.272 0.000 0.220 112 D C 0.262 176.604 176.300 0.070 0.000 1.039 112 D CA -0.183 53.845 54.000 0.047 0.000 0.866 112 D CB -0.418 40.406 40.800 0.041 0.000 0.913 112 D HN 0.074 nan 8.370 nan 0.000 0.523 113 D N 1.343 121.804 120.400 0.101 0.000 2.443 113 D HA 0.050 4.853 4.640 0.272 0.000 0.239 113 D C 0.714 177.093 176.300 0.132 0.000 1.136 113 D CA 0.130 54.206 54.000 0.127 0.000 0.879 113 D CB 0.720 41.663 40.800 0.239 0.000 1.195 113 D HN -0.062 nan 8.370 nan 0.000 0.443 114 R N 1.242 121.805 120.500 0.105 0.000 2.490 114 R HA 0.251 4.754 4.340 0.272 0.000 0.280 114 R C 0.946 177.350 176.300 0.174 0.000 1.077 114 R CA -0.345 55.829 56.100 0.123 0.000 1.065 114 R CB 0.429 30.782 30.300 0.088 0.000 1.003 114 R HN 0.484 nan 8.270 nan 0.000 0.470 115 A N 2.000 124.953 122.820 0.222 0.000 1.908 115 A HA -0.219 4.264 4.320 0.272 0.000 0.218 115 A C 1.921 179.642 177.584 0.229 0.000 1.181 115 A CA 2.258 54.447 52.037 0.254 0.000 0.627 115 A CB -0.533 18.645 19.000 0.297 0.000 0.818 115 A HN 0.794 nan 8.150 nan 0.000 0.445 116 S N -0.618 115.200 115.700 0.196 0.000 2.507 116 S HA -0.190 4.443 4.470 0.272 0.000 0.235 116 S C 1.840 176.490 174.600 0.084 0.000 0.988 116 S CA 1.127 59.416 58.200 0.148 0.000 0.944 116 S CB -0.422 62.854 63.200 0.126 0.000 0.762 116 S HN 0.711 nan 8.310 nan 0.000 0.526 117 Q N 0.776 120.585 119.800 0.015 0.000 2.234 117 Q HA -0.192 4.311 4.340 0.272 0.000 0.206 117 Q C 1.127 176.957 176.000 -0.282 0.000 0.980 117 Q CA 1.439 57.137 55.803 -0.174 0.000 0.869 117 Q CB -0.156 28.390 28.738 -0.320 0.000 0.912 117 Q HN 0.777 nan 8.270 nan 0.000 0.436 118 H N -2.648 116.483 119.070 0.101 0.000 2.652 118 H HA 0.068 4.787 4.556 0.273 0.000 0.274 118 H C -0.732 174.697 175.328 0.169 0.000 1.021 118 H CA 0.081 56.177 56.048 0.080 0.000 1.187 118 H CB 0.582 30.355 29.762 0.019 0.000 1.505 118 H HN 0.232 nan 8.280 nan 0.000 0.530 119 W N 2.165 123.503 121.300 0.063 0.000 2.822 119 W HA 0.293 5.116 4.660 0.272 0.000 0.317 119 W C -2.625 173.922 176.519 0.047 0.000 1.033 119 W CA -3.088 54.293 57.345 0.059 0.000 1.252 119 W CB 1.104 30.616 29.460 0.085 0.000 1.186 119 W HN -0.177 nan 8.180 nan 0.000 0.383 120 P HA -0.180 nan 4.420 nan 0.000 0.217 120 P C 1.601 178.869 177.300 -0.053 0.000 1.148 120 P CA 2.914 66.065 63.100 0.085 0.000 0.828 120 P CB 0.112 31.873 31.700 0.102 0.000 0.783 121 A N -0.713 121.971 122.820 -0.227 0.000 2.024 121 A HA -0.157 4.327 4.320 0.272 0.000 0.220 121 A C 2.003 179.335 177.584 -0.422 0.000 1.164 121 A CA 1.348 53.126 52.037 -0.431 0.000 0.643 121 A CB -1.462 17.069 19.000 -0.782 0.000 0.806 121 A HN 0.194 nan 8.150 nan 0.000 0.451 122 L N -0.834 120.161 121.223 -0.380 0.000 2.567 122 L HA 0.038 4.541 4.340 0.272 0.000 0.225 122 L C 0.599 177.466 176.870 -0.006 0.000 1.119 122 L CA -0.183 54.558 54.840 -0.165 0.000 0.871 122 L CB -0.293 41.702 42.059 -0.106 0.000 1.036 122 L HN 0.444 nan 8.230 nan 0.000 0.459 123 Q N 0.410 120.201 119.800 -0.016 0.000 2.300 123 Q HA 0.167 4.670 4.340 0.272 0.000 0.280 123 Q C 1.190 177.197 176.000 0.012 0.000 1.033 123 Q CA 0.891 56.703 55.803 0.016 0.000 0.903 123 Q CB 0.624 29.368 28.738 0.010 0.000 1.195 123 Q HN 0.397 nan 8.270 nan 0.000 0.386 124 G N 1.533 110.348 108.800 0.025 0.000 2.225 124 G HA2 -0.322 3.801 3.960 0.272 0.000 0.254 124 G HA3 -0.322 3.801 3.960 0.272 0.000 0.254 124 G C 0.341 175.256 174.900 0.026 0.000 0.988 124 G CA 0.326 45.436 45.100 0.017 0.000 0.625 124 G HN 0.746 nan 8.290 nan 0.000 0.527 125 S N -0.533 115.202 115.700 0.059 0.000 2.671 125 S HA 0.668 5.301 4.470 0.272 0.000 0.272 125 S C 1.505 176.147 174.600 0.070 0.000 1.174 125 S CA -0.007 58.249 58.200 0.093 0.000 1.004 125 S CB 1.080 64.403 63.200 0.204 0.000 1.077 125 S HN 0.152 nan 8.310 nan 0.000 0.553 126 R N -0.409 120.099 120.500 0.014 0.000 2.285 126 R HA 0.070 4.573 4.340 0.272 0.000 0.213 126 R C 1.202 177.396 176.300 -0.176 0.000 1.068 126 R CA 0.708 56.730 56.100 -0.129 0.000 1.004 126 R CB -1.174 28.970 30.300 -0.260 0.000 0.873 126 R HN 0.711 nan 8.270 nan 0.000 0.467 127 F N 0.977 120.991 119.950 0.107 0.000 2.771 127 F HA -0.039 4.651 4.527 0.272 0.000 0.299 127 F C 1.558 177.398 175.800 0.068 0.000 1.177 127 F CA 0.447 58.506 58.000 0.099 0.000 1.450 127 F CB -0.083 38.965 39.000 0.081 0.000 1.114 127 F HN -0.081 nan 8.300 nan 0.000 0.587 128 D N -0.191 120.296 120.400 0.146 0.000 2.218 128 D HA -0.095 4.709 4.640 0.272 0.000 0.204 128 D C 2.288 178.626 176.300 0.063 0.000 0.976 128 D CA 1.277 55.331 54.000 0.089 0.000 0.853 128 D CB -0.328 40.502 40.800 0.049 0.000 0.939 128 D HN 0.312 nan 8.370 nan 0.000 0.481 129 G N -0.538 108.284 108.800 0.036 0.000 3.575 129 G HA2 0.357 4.480 3.960 0.272 0.000 0.273 129 G HA3 0.357 4.480 3.960 0.272 0.000 0.273 129 G C 0.247 175.164 174.900 0.028 0.000 1.053 129 G CA -0.224 44.887 45.100 0.018 0.000 0.803 129 G HN 0.104 nan 8.290 nan 0.000 0.528 130 I N 1.707 122.318 120.570 0.068 0.000 2.466 130 I HA 0.298 4.631 4.170 0.272 0.000 0.289 130 I C 0.225 176.427 176.117 0.141 0.000 1.026 130 I CA -0.852 60.507 61.300 0.097 0.000 1.078 130 I CB 2.379 40.440 38.000 0.101 0.000 1.249 130 I HN 0.109 nan 8.210 nan 0.000 0.429 131 S N 5.769 121.531 115.700 0.104 0.000 2.652 131 S HA 0.444 5.077 4.470 0.272 0.000 0.270 131 S C 1.074 175.739 174.600 0.107 0.000 1.243 131 S CA -0.748 57.510 58.200 0.097 0.000 0.999 131 S CB 1.268 64.499 63.200 0.051 0.000 0.973 131 S HN 0.619 nan 8.310 nan 0.000 0.544 132 L N 0.545 121.846 121.223 0.131 0.000 2.079 132 L HA -0.094 4.409 4.340 0.272 0.000 0.210 132 L C 2.496 179.352 176.870 -0.024 0.000 1.081 132 L CA 1.036 55.988 54.840 0.187 0.000 0.752 132 L CB -0.717 41.511 42.059 0.283 0.000 0.896 132 L HN 0.699 nan 8.230 nan 0.000 0.433 133 L N -0.004 121.155 121.223 -0.106 0.000 2.046 133 L HA -0.230 4.273 4.340 0.272 0.000 0.208 133 L C 2.107 178.825 176.870 -0.253 0.000 1.077 133 L CA 1.864 56.527 54.840 -0.295 0.000 0.747 133 L CB -0.697 41.184 42.059 -0.296 0.000 0.896 133 L HN 0.204 nan 8.230 nan 0.000 0.432 134 D N -0.331 120.008 120.400 -0.101 0.000 2.116 134 D HA -0.236 4.567 4.640 0.272 0.000 0.193 134 D C 2.316 178.569 176.300 -0.078 0.000 0.998 134 D CA 1.903 55.882 54.000 -0.036 0.000 0.836 134 D CB -0.296 40.528 40.800 0.040 0.000 0.951 134 D HN 0.386 nan 8.370 nan 0.000 0.449 135 L N 0.692 121.870 121.223 -0.076 0.000 2.017 135 L HA -0.157 4.346 4.340 0.272 0.000 0.208 135 L C 2.617 179.295 176.870 -0.320 0.000 1.073 135 L CA 1.196 55.988 54.840 -0.081 0.000 0.745 135 L CB -0.467 41.628 42.059 0.060 0.000 0.894 135 L HN -0.023 nan 8.230 nan 0.000 0.432 136 A N -0.234 122.165 122.820 -0.701 0.000 1.933 136 A HA -0.188 4.295 4.320 0.272 0.000 0.218 136 A C 2.107 179.165 177.584 -0.877 0.000 1.175 136 A CA 2.201 53.566 52.037 -1.121 0.000 0.628 136 A CB -0.745 17.139 19.000 -1.860 0.000 0.814 136 A HN 0.522 nan 8.150 nan 0.000 0.444 137 T N -6.447 107.724 114.554 -0.638 0.000 3.174 137 T HA 0.353 4.866 4.350 0.272 0.000 0.269 137 T C 0.152 174.734 174.700 -0.197 0.000 1.017 137 T CA 0.197 62.010 62.100 -0.478 0.000 0.899 137 T CB -0.530 68.303 68.868 -0.058 0.000 1.077 137 T HN 0.718 nan 8.240 nan 0.000 0.552 138 Y N 0.601 120.934 120.300 0.055 0.000 4.272 138 Y HA -0.249 4.464 4.550 0.271 0.000 0.232 138 Y C 1.171 177.137 175.900 0.110 0.000 1.149 138 Y CA 0.511 58.654 58.100 0.072 0.000 1.961 138 Y CB -3.125 35.398 38.460 0.105 0.000 1.611 138 Y HN 0.616 nan 8.280 nan 0.000 0.682 139 T N -4.333 110.320 114.554 0.166 0.000 3.228 139 T HA 0.697 5.210 4.350 0.272 0.000 0.278 139 T C 1.398 176.189 174.700 0.151 0.000 1.014 139 T CA 0.158 62.343 62.100 0.141 0.000 0.904 139 T CB 0.560 69.455 68.868 0.045 0.000 1.110 139 T HN 0.500 nan 8.240 nan 0.000 0.541 140 A N 1.272 124.187 122.820 0.159 0.000 2.121 140 A HA 0.552 5.035 4.320 0.272 0.000 0.218 140 A C 1.852 179.606 177.584 0.284 0.000 1.154 140 A CA 0.621 52.762 52.037 0.173 0.000 0.679 140 A CB -0.849 18.226 19.000 0.125 0.000 0.795 140 A HN 1.566 nan 8.150 nan 0.000 0.458 141 G N -3.114 105.881 108.800 0.324 0.000 2.338 141 G HA2 0.405 4.528 3.960 0.272 0.000 0.115 141 G HA3 0.405 4.528 3.960 0.272 0.000 0.115 141 G C 0.982 175.918 174.900 0.060 0.000 1.053 141 G CA 0.369 45.622 45.100 0.255 0.000 0.733 141 G HN 1.974 nan 8.290 nan 0.000 0.482 142 G N -1.036 107.910 108.800 0.243 0.000 2.138 142 G HA2 -0.103 4.020 3.960 0.272 0.000 0.193 142 G HA3 -0.103 4.020 3.960 0.272 0.000 0.193 142 G C 0.508 175.616 174.900 0.347 0.000 0.998 142 G CA -0.012 45.199 45.100 0.185 0.000 0.668 142 G HN 1.304 nan 8.290 nan 0.000 0.516 143 L N 2.226 123.560 121.223 0.184 0.000 2.578 143 L HA 0.218 4.722 4.340 0.272 0.000 0.279 143 L C -0.769 176.109 176.870 0.014 0.000 1.227 143 L CA -0.941 53.815 54.840 -0.141 0.000 0.900 143 L CB 0.414 42.253 42.059 -0.367 0.000 1.144 143 L HN 0.122 nan 8.230 nan 0.000 0.496 144 P HA 0.028 nan 4.420 nan 0.000 0.279 144 P C 0.536 177.815 177.300 -0.036 0.000 1.276 144 P CA -0.656 62.467 63.100 0.038 0.000 0.801 144 P CB 1.002 32.743 31.700 0.068 0.000 1.127 145 L N -0.220 121.004 121.223 0.003 0.000 2.013 145 L HA -0.151 4.353 4.340 0.272 0.000 0.212 145 L C 0.934 177.767 176.870 -0.062 0.000 1.073 145 L CA 2.187 57.022 54.840 -0.009 0.000 0.753 145 L CB -0.685 41.409 42.059 0.057 0.000 0.890 145 L HN 0.418 nan 8.230 nan 0.000 0.432 146 Q N -1.994 117.772 119.800 -0.056 0.000 2.433 146 Q HA 0.334 4.837 4.340 0.272 0.000 0.279 146 Q C -1.099 174.824 176.000 -0.129 0.000 1.105 146 Q CA -1.114 54.652 55.803 -0.062 0.000 0.815 146 Q CB 1.579 30.320 28.738 0.005 0.000 1.403 146 Q HN -0.023 nan 8.270 nan 0.000 0.435 147 F N 2.599 122.455 119.950 -0.156 0.000 2.602 147 F HA 0.061 4.751 4.527 0.271 0.000 0.367 147 F C -1.519 174.160 175.800 -0.201 0.000 1.126 147 F CA -0.638 57.169 58.000 -0.323 0.000 1.321 147 F CB -0.031 38.757 39.000 -0.352 0.000 1.094 147 F HN 0.298 nan 8.300 nan 0.000 0.594 148 P HA -0.002 nan 4.420 nan 0.000 0.270 148 P C 0.072 177.392 177.300 0.033 0.000 1.223 148 P CA -0.142 62.984 63.100 0.043 0.000 0.785 148 P CB 0.676 32.427 31.700 0.086 0.000 0.923 149 D N 0.210 120.629 120.400 0.032 0.000 2.221 149 D HA -0.138 4.665 4.640 0.272 0.000 0.204 149 D C 1.752 178.056 176.300 0.006 0.000 0.982 149 D CA 1.686 55.698 54.000 0.019 0.000 0.857 149 D CB -0.470 40.344 40.800 0.022 0.000 0.934 149 D HN 0.447 nan 8.370 nan 0.000 0.475 150 S N -0.462 115.247 115.700 0.016 0.000 2.515 150 S HA -0.015 4.618 4.470 0.272 0.000 0.231 150 S C 0.971 175.563 174.600 -0.013 0.000 0.987 150 S CA -0.127 58.081 58.200 0.013 0.000 0.936 150 S CB -0.022 63.201 63.200 0.039 0.000 0.766 150 S HN -0.042 nan 8.310 nan 0.000 0.528 151 V N 2.897 122.781 119.914 -0.051 0.000 2.368 151 V HA 0.296 4.579 4.120 0.272 0.000 0.266 151 V C 0.134 176.116 176.094 -0.187 0.000 1.045 151 V CA -0.576 61.640 62.300 -0.140 0.000 0.899 151 V CB 0.766 32.432 31.823 -0.262 0.000 1.006 151 V HN 0.453 nan 8.190 nan 0.000 0.470 152 Q N 2.657 122.366 119.800 -0.151 0.000 2.237 152 Q HA 0.351 4.854 4.340 0.272 0.000 0.219 152 Q C 0.200 176.086 176.000 -0.191 0.000 0.999 152 Q CA -0.778 54.945 55.803 -0.134 0.000 0.959 152 Q CB 1.326 30.018 28.738 -0.077 0.000 1.173 152 Q HN 0.551 nan 8.270 nan 0.000 0.527 153 K N 1.732 122.045 120.400 -0.145 0.000 2.110 153 K HA 0.027 4.510 4.320 0.272 0.000 0.260 153 K C -1.518 175.013 176.600 -0.114 0.000 1.126 153 K CA 0.388 56.584 56.287 -0.152 0.000 1.005 153 K CB -0.250 32.188 32.500 -0.102 0.000 1.336 153 K HN 0.495 nan 8.250 nan 0.000 0.369 154 D N 1.707 122.028 120.400 -0.132 0.000 2.871 154 D HA -0.034 4.770 4.640 0.272 0.000 0.209 154 D C 0.503 176.766 176.300 -0.062 0.000 1.292 154 D CA -0.494 53.462 54.000 -0.074 0.000 0.869 154 D CB 1.394 42.161 40.800 -0.055 0.000 1.663 154 D HN 0.338 nan 8.370 nan 0.000 0.557 155 Q N 2.716 122.509 119.800 -0.011 0.000 2.096 155 Q HA -0.207 4.296 4.340 0.272 0.000 0.204 155 Q C 1.599 177.672 176.000 0.122 0.000 0.982 155 Q CA 1.869 57.703 55.803 0.051 0.000 0.850 155 Q CB -0.008 28.794 28.738 0.106 0.000 0.901 155 Q HN 0.650 nan 8.270 nan 0.000 0.422 156 A N 0.590 123.461 122.820 0.085 0.000 1.898 156 A HA -0.213 4.271 4.320 0.272 0.000 0.216 156 A C 1.950 179.568 177.584 0.057 0.000 1.181 156 A CA 1.467 53.553 52.037 0.083 0.000 0.620 156 A CB -0.473 18.560 19.000 0.055 0.000 0.819 156 A HN 0.483 nan 8.150 nan 0.000 0.442 157 Q N -0.656 119.154 119.800 0.017 0.000 2.119 157 Q HA -0.071 4.432 4.340 0.272 0.000 0.201 157 Q C 2.022 178.022 176.000 -0.002 0.000 0.972 157 Q CA 1.360 57.161 55.803 -0.003 0.000 0.847 157 Q CB -0.276 28.432 28.738 -0.051 0.000 0.903 157 Q HN 0.746 nan 8.270 nan 0.000 0.433 158 I N 0.380 120.927 120.570 -0.038 0.000 2.202 158 I HA -0.286 4.047 4.170 0.272 0.000 0.242 158 I C 2.681 178.918 176.117 0.201 0.000 1.091 158 I CA 1.030 62.316 61.300 -0.023 0.000 1.368 158 I CB -0.315 37.627 38.000 -0.097 0.000 1.058 158 I HN 0.157 nan 8.210 nan 0.000 0.410 159 R N 1.096 121.745 120.500 0.248 0.000 2.094 159 R HA -0.236 4.267 4.340 0.272 0.000 0.239 159 R C 1.825 178.141 176.300 0.026 0.000 1.137 159 R CA 2.378 58.518 56.100 0.067 0.000 0.943 159 R CB -0.324 29.988 30.300 0.021 0.000 0.850 159 R HN 0.295 nan 8.270 nan 0.000 0.433 160 D N -0.570 119.864 120.400 0.057 0.000 2.178 160 D HA -0.178 4.625 4.640 0.272 0.000 0.201 160 D C 1.566 177.921 176.300 0.092 0.000 0.980 160 D CA 1.009 55.042 54.000 0.055 0.000 0.842 160 D CB -0.418 40.413 40.800 0.051 0.000 0.948 160 D HN 0.338 nan 8.370 nan 0.000 0.472 161 Y N 0.468 120.766 120.300 -0.002 0.000 2.097 161 Y HA -0.322 4.391 4.550 0.273 0.000 0.282 161 Y C 1.939 177.879 175.900 0.067 0.000 1.152 161 Y CA 1.633 59.727 58.100 -0.009 0.000 1.136 161 Y CB -0.551 37.853 38.460 -0.094 0.000 0.975 161 Y HN -0.055 nan 8.280 nan 0.000 0.498 162 Y N 0.208 120.578 120.300 0.116 0.000 2.242 162 Y HA -0.106 4.607 4.550 0.271 0.000 0.291 162 Y C 2.607 178.628 175.900 0.201 0.000 1.137 162 Y CA 1.483 59.638 58.100 0.092 0.000 1.181 162 Y CB -0.605 37.774 38.460 -0.134 0.000 0.989 162 Y HN 0.037 nan 8.280 nan 0.000 0.527 163 R N 0.103 120.720 120.500 0.196 0.000 2.105 163 R HA -0.220 4.283 4.340 0.272 0.000 0.239 163 R C 1.996 178.367 176.300 0.118 0.000 1.135 163 R CA 1.789 57.967 56.100 0.131 0.000 0.967 163 R CB -0.242 30.071 30.300 0.022 0.000 0.861 163 R HN 0.474 nan 8.270 nan 0.000 0.442 164 Q N -0.948 118.896 119.800 0.074 0.000 2.402 164 Q HA -0.067 4.437 4.340 0.272 0.000 0.206 164 Q C 0.218 176.224 176.000 0.009 0.000 0.919 164 Q CA 0.126 55.942 55.803 0.023 0.000 0.923 164 Q CB -0.330 28.410 28.738 0.003 0.000 1.048 164 Q HN 0.278 nan 8.270 nan 0.000 0.515 165 W N 2.808 124.018 121.300 -0.150 0.000 2.210 165 W HA 0.237 5.061 4.660 0.273 0.000 0.330 165 W C -0.642 175.796 176.519 -0.135 0.000 1.334 165 W CA 0.177 57.412 57.345 -0.184 0.000 1.227 165 W CB 0.691 30.024 29.460 -0.213 0.000 1.178 165 W HN 0.044 nan 8.180 nan 0.000 0.560 166 Q N 7.070 126.199 119.800 -1.118 0.000 2.340 166 Q HA 0.329 4.832 4.340 0.272 0.000 0.268 166 Q C -2.231 172.769 176.000 -1.667 0.000 1.031 166 Q CA -2.286 52.862 55.803 -1.092 0.000 0.804 166 Q CB 1.328 29.723 28.738 -0.570 0.000 1.286 166 Q HN 0.307 nan 8.270 nan 0.000 0.448 167 P HA 0.024 nan 4.420 nan 0.000 0.266 167 P C 0.432 177.343 177.300 -0.649 0.000 1.195 167 P CA 0.355 62.838 63.100 -1.029 0.000 0.768 167 P CB 0.659 32.054 31.700 -0.509 0.000 0.838 168 T N 0.899 115.073 114.554 -0.632 0.000 3.014 168 T HA 0.028 4.541 4.350 0.272 0.000 0.263 168 T C 0.203 174.650 174.700 -0.422 0.000 1.078 168 T CA 1.348 63.112 62.100 -0.559 0.000 1.135 168 T CB -0.399 68.072 68.868 -0.662 0.000 0.895 168 T HN 0.494 nan 8.240 nan 0.000 0.480 169 Y N -1.327 118.949 120.300 -0.041 0.000 2.705 169 Y HA 0.739 5.452 4.550 0.272 0.000 0.332 169 Y C -0.460 175.427 175.900 -0.022 0.000 1.221 169 Y CA -2.836 55.248 58.100 -0.028 0.000 1.059 169 Y CB 0.424 38.881 38.460 -0.004 0.000 1.298 169 Y HN -0.118 nan 8.280 nan 0.000 0.459 170 A N 1.860 124.797 122.820 0.195 0.000 2.546 170 A HA 0.424 4.907 4.320 0.272 0.000 0.243 170 A C -2.589 175.076 177.584 0.136 0.000 1.063 170 A CA -1.149 50.949 52.037 0.102 0.000 0.757 170 A CB -0.862 18.177 19.000 0.065 0.000 0.991 170 A HN 0.489 nan 8.150 nan 0.000 0.503 171 P HA 0.210 nan 4.420 nan 0.000 0.264 171 P C 1.083 178.430 177.300 0.077 0.000 1.183 171 P CA 1.957 65.117 63.100 0.099 0.000 0.763 171 P CB 0.569 32.307 31.700 0.063 0.000 0.807 172 G N 1.846 110.690 108.800 0.073 0.000 2.176 172 G HA2 -0.280 3.843 3.960 0.272 0.000 0.253 172 G HA3 -0.280 3.843 3.960 0.272 0.000 0.253 172 G C 0.952 175.850 174.900 -0.004 0.000 0.979 172 G CA 0.567 45.686 45.100 0.032 0.000 0.641 172 G HN 0.624 nan 8.290 nan 0.000 0.530 173 S N -1.531 114.176 115.700 0.011 0.000 2.545 173 S HA 0.415 5.049 4.470 0.272 0.000 0.232 173 S C 0.652 175.187 174.600 -0.109 0.000 1.070 173 S CA 0.707 58.884 58.200 -0.038 0.000 0.923 173 S CB 0.400 63.593 63.200 -0.011 0.000 0.806 173 S HN 0.537 nan 8.310 nan 0.000 0.506 174 Q N 0.746 120.496 119.800 -0.085 0.000 2.347 174 Q HA 0.424 4.928 4.340 0.272 0.000 0.271 174 Q C -1.444 174.556 176.000 0.000 0.000 1.064 174 Q CA -0.489 55.227 55.803 -0.146 0.000 0.800 174 Q CB 2.821 31.281 28.738 -0.463 0.000 1.304 174 Q HN 0.318 nan 8.270 nan 0.000 0.438 175 R N 2.402 122.904 120.500 0.003 0.000 2.234 175 R HA 0.403 4.906 4.340 0.272 0.000 0.324 175 R C -1.298 175.140 176.300 0.231 0.000 1.054 175 R CA -0.400 55.788 56.100 0.147 0.000 0.912 175 R CB 0.426 30.826 30.300 0.167 0.000 1.030 175 R HN 0.451 nan 8.270 nan 0.000 0.455 176 L N 6.183 127.574 121.223 0.280 0.000 2.415 176 L HA 0.248 4.752 4.340 0.272 0.000 0.268 176 L C -1.375 175.601 176.870 0.177 0.000 0.984 176 L CA -0.763 54.227 54.840 0.252 0.000 0.853 176 L CB 1.005 43.235 42.059 0.284 0.000 1.215 176 L HN 0.580 nan 8.230 nan 0.000 0.419 177 Y N 4.094 124.354 120.300 -0.067 0.000 2.810 177 Y HA 0.342 5.056 4.550 0.273 0.000 0.332 177 Y C 0.168 175.925 175.900 -0.239 0.000 1.243 177 Y CA 1.147 58.999 58.100 -0.413 0.000 1.537 177 Y CB 0.556 38.797 38.460 -0.365 0.000 1.265 177 Y HN 0.719 nan 8.280 nan 0.000 0.572 178 S N 5.392 120.601 115.700 -0.818 0.000 2.626 178 S HA 0.285 4.918 4.470 0.272 0.000 0.275 178 S C -0.013 174.415 174.600 -0.287 0.000 1.175 178 S CA -0.948 57.048 58.200 -0.339 0.000 0.982 178 S CB 0.517 63.673 63.200 -0.073 0.000 1.093 178 S HN 0.835 nan 8.310 nan 0.000 0.472 179 N N 4.982 123.539 118.700 -0.239 0.000 2.084 179 N HA 0.017 4.920 4.740 0.272 0.000 0.190 179 N C -1.245 174.199 175.510 -0.110 0.000 1.030 179 N CA 1.333 54.327 53.050 -0.093 0.000 0.849 179 N CB -0.989 37.514 38.487 0.026 0.000 1.012 179 N HN 0.530 nan 8.380 nan 0.000 0.423 180 P HA -0.041 nan 4.420 nan 0.000 0.222 180 P C 1.430 178.696 177.300 -0.057 0.000 1.147 180 P CA 1.041 63.867 63.100 -0.457 0.000 0.790 180 P CB 0.105 31.182 31.700 -1.038 0.000 0.780 181 S N -0.381 115.291 115.700 -0.046 0.000 2.335 181 S HA -0.099 4.534 4.470 0.272 0.000 0.216 181 S C 1.859 176.483 174.600 0.040 0.000 1.032 181 S CA 0.754 58.967 58.200 0.020 0.000 1.000 181 S CB -0.912 62.337 63.200 0.081 0.000 0.928 181 S HN 0.022 nan 8.310 nan 0.000 0.434 182 I N 0.919 121.528 120.570 0.064 0.000 2.546 182 I HA 0.005 4.338 4.170 0.272 0.000 0.255 182 I C 2.155 178.351 176.117 0.130 0.000 1.163 182 I CA 1.064 62.414 61.300 0.084 0.000 1.457 182 I CB -0.653 37.396 38.000 0.081 0.000 1.092 182 I HN 0.467 nan 8.210 nan 0.000 0.434 183 G N 1.094 109.941 108.800 0.077 0.000 2.446 183 G HA2 -0.315 3.808 3.960 0.272 0.000 0.217 183 G HA3 -0.315 3.808 3.960 0.272 0.000 0.217 183 G C 1.541 176.462 174.900 0.035 0.000 1.168 183 G CA 0.996 46.117 45.100 0.036 0.000 0.771 183 G HN 0.385 nan 8.290 nan 0.000 0.551 184 L N -0.296 120.965 121.223 0.064 0.000 2.046 184 L HA 0.097 4.600 4.340 0.272 0.000 0.208 184 L C 2.435 179.332 176.870 0.046 0.000 1.077 184 L CA 1.539 56.364 54.840 -0.025 0.000 0.747 184 L CB -0.758 41.092 42.059 -0.348 0.000 0.896 184 L HN 0.219 nan 8.230 nan 0.000 0.432 185 F N 0.444 120.349 119.950 -0.075 0.000 2.091 185 F HA -0.141 4.548 4.527 0.271 0.000 0.299 185 F C 2.188 177.961 175.800 -0.046 0.000 1.103 185 F CA 1.877 59.839 58.000 -0.063 0.000 1.228 185 F CB -1.058 37.900 39.000 -0.071 0.000 0.984 185 F HN 0.130 nan 8.300 nan 0.000 0.477 186 G N -1.549 107.178 108.800 -0.122 0.000 2.402 186 G HA2 -0.345 3.779 3.960 0.272 0.000 0.216 186 G HA3 -0.345 3.779 3.960 0.272 0.000 0.216 186 G C 1.613 176.415 174.900 -0.163 0.000 1.162 186 G CA 0.861 45.839 45.100 -0.203 0.000 0.777 186 G HN 0.511 nan 8.290 nan 0.000 0.539 187 Y N 1.145 121.262 120.300 -0.305 0.000 2.181 187 Y HA -0.027 4.686 4.550 0.271 0.000 0.288 187 Y C 2.551 178.300 175.900 -0.251 0.000 1.146 187 Y CA 1.357 59.292 58.100 -0.275 0.000 1.164 187 Y CB -0.156 38.129 38.460 -0.291 0.000 0.982 187 Y HN 0.107 nan 8.280 nan 0.000 0.515 188 L N -0.728 120.379 121.223 -0.192 0.000 2.109 188 L HA -0.146 4.357 4.340 0.272 0.000 0.207 188 L C 2.760 179.409 176.870 -0.369 0.000 1.086 188 L CA 0.914 55.602 54.840 -0.252 0.000 0.760 188 L CB -0.982 41.020 42.059 -0.095 0.000 0.910 188 L HN 0.293 nan 8.230 nan 0.000 0.437 189 A N 0.381 122.961 122.820 -0.399 0.000 1.908 189 A HA -0.203 4.280 4.320 0.272 0.000 0.218 189 A C 2.555 179.988 177.584 -0.251 0.000 1.181 189 A CA 1.854 53.658 52.037 -0.388 0.000 0.627 189 A CB -0.668 18.071 19.000 -0.435 0.000 0.818 189 A HN 0.397 nan 8.150 nan 0.000 0.445 190 A N -0.279 122.430 122.820 -0.186 0.000 1.902 190 A HA -0.166 4.317 4.320 0.272 0.000 0.217 190 A C 2.238 179.676 177.584 -0.243 0.000 1.181 190 A CA 1.499 53.441 52.037 -0.159 0.000 0.623 190 A CB -0.487 18.470 19.000 -0.071 0.000 0.818 190 A HN 0.550 nan 8.150 nan 0.000 0.443 191 R N 0.168 120.451 120.500 -0.361 0.000 2.105 191 R HA -0.131 4.372 4.340 0.272 0.000 0.239 191 R C 2.584 178.788 176.300 -0.159 0.000 1.135 191 R CA 1.676 57.588 56.100 -0.313 0.000 0.967 191 R CB -0.455 29.614 30.300 -0.386 0.000 0.861 191 R HN 0.729 nan 8.270 nan 0.000 0.442 192 S N 0.652 116.249 115.700 -0.171 0.000 2.423 192 S HA -0.066 4.568 4.470 0.272 0.000 0.231 192 S C 1.819 176.365 174.600 -0.089 0.000 1.014 192 S CA 0.864 59.006 58.200 -0.097 0.000 0.965 192 S CB -0.142 62.895 63.200 -0.272 0.000 0.785 192 S HN 0.255 nan 8.310 nan 0.000 0.495 193 L N 0.837 121.992 121.223 -0.113 0.000 2.592 193 L HA 0.346 4.850 4.340 0.272 0.000 0.227 193 L C 1.744 178.574 176.870 -0.066 0.000 1.127 193 L CA 0.322 55.115 54.840 -0.078 0.000 0.884 193 L CB -0.437 41.592 42.059 -0.051 0.000 1.065 193 L HN 0.564 nan 8.230 nan 0.000 0.457 194 G N 0.308 109.057 108.800 -0.084 0.000 2.176 194 G HA2 -0.258 3.865 3.960 0.272 0.000 0.252 194 G HA3 -0.258 3.865 3.960 0.272 0.000 0.252 194 G C 0.042 174.895 174.900 -0.079 0.000 1.024 194 G CA 0.095 45.150 45.100 -0.075 0.000 0.755 194 G HN 0.451 nan 8.290 nan 0.000 0.507 195 Q N -1.033 118.708 119.800 -0.099 0.000 2.416 195 Q HA 0.435 4.938 4.340 0.272 0.000 0.281 195 Q C -2.910 173.020 176.000 -0.117 0.000 1.067 195 Q CA -2.130 53.617 55.803 -0.093 0.000 0.809 195 Q CB 2.640 31.332 28.738 -0.076 0.000 1.418 195 Q HN 0.107 nan 8.270 nan 0.000 0.411 196 P HA -0.009 nan 4.420 nan 0.000 0.268 196 P C -0.098 177.169 177.300 -0.055 0.000 1.205 196 P CA 0.006 63.063 63.100 -0.073 0.000 0.771 196 P CB 0.381 32.057 31.700 -0.040 0.000 0.858 197 F N 3.106 122.963 119.950 -0.153 0.000 2.063 197 F HA -0.295 4.395 4.527 0.271 0.000 0.298 197 F C 1.825 177.541 175.800 -0.140 0.000 1.109 197 F CA 2.004 59.921 58.000 -0.139 0.000 1.212 197 F CB -0.295 38.648 39.000 -0.095 0.000 0.973 197 F HN 0.332 nan 8.300 nan 0.000 0.480 198 E N -0.114 120.103 120.200 0.028 0.000 2.077 198 E HA -0.218 4.295 4.350 0.272 0.000 0.193 198 E C 2.273 178.752 176.600 -0.202 0.000 0.989 198 E CA 1.467 57.821 56.400 -0.077 0.000 0.800 198 E CB -0.346 29.369 29.700 0.025 0.000 0.746 198 E HN 0.392 nan 8.360 nan 0.000 0.452 199 R N 0.317 120.722 120.500 -0.157 0.000 2.075 199 R HA -0.060 4.443 4.340 0.272 0.000 0.232 199 R C 2.144 178.304 176.300 -0.233 0.000 1.126 199 R CA 0.907 56.911 56.100 -0.160 0.000 0.963 199 R CB -0.221 30.016 30.300 -0.105 0.000 0.858 199 R HN 0.168 nan 8.270 nan 0.000 0.435 200 L N 0.221 121.277 121.223 -0.278 0.000 2.042 200 L HA -0.238 4.266 4.340 0.272 0.000 0.210 200 L C 2.545 179.135 176.870 -0.467 0.000 1.076 200 L CA 1.116 55.770 54.840 -0.310 0.000 0.749 200 L CB -0.337 41.546 42.059 -0.292 0.000 0.893 200 L HN 0.280 nan 8.230 nan 0.000 0.432 201 M N -0.684 118.507 119.600 -0.683 0.000 2.086 201 M HA -0.186 4.457 4.480 0.272 0.000 0.261 201 M C 2.168 177.843 176.300 -1.041 0.000 1.067 201 M CA 1.726 56.416 55.300 -1.016 0.000 1.116 201 M CB -1.105 30.802 32.600 -1.155 0.000 1.348 201 M HN 0.271 nan 8.290 nan 0.000 0.407 202 E N -0.302 119.545 120.200 -0.589 0.000 2.072 202 E HA -0.176 4.338 4.350 0.272 0.000 0.191 202 E C 2.152 178.627 176.600 -0.209 0.000 0.985 202 E CA 0.855 57.090 56.400 -0.275 0.000 0.801 202 E CB 0.021 29.648 29.700 -0.122 0.000 0.750 202 E HN 0.511 nan 8.360 nan 0.000 0.452 203 Q N -0.294 119.372 119.800 -0.224 0.000 2.339 203 Q HA 0.034 4.537 4.340 0.272 0.000 0.205 203 Q C 1.681 177.574 176.000 -0.178 0.000 0.925 203 Q CA 0.812 56.521 55.803 -0.156 0.000 0.898 203 Q CB 0.585 29.253 28.738 -0.118 0.000 1.013 203 Q HN 0.366 nan 8.270 nan 0.000 0.504 204 Q N -0.919 118.728 119.800 -0.255 0.000 2.620 204 Q HA 0.087 4.590 4.340 0.272 0.000 0.232 204 Q C 2.153 177.840 176.000 -0.521 0.000 0.836 204 Q CA 0.334 55.975 55.803 -0.271 0.000 0.938 204 Q CB 0.620 29.280 28.738 -0.130 0.000 1.242 204 Q HN 0.044 nan 8.270 nan 0.000 0.624 205 V N 1.196 120.770 119.914 -0.565 0.000 2.270 205 V HA -0.213 4.070 4.120 0.272 0.000 0.245 205 V C 2.062 177.879 176.094 -0.460 0.000 1.043 205 V CA 1.801 63.693 62.300 -0.680 0.000 1.014 205 V CB -0.614 30.922 31.823 -0.479 0.000 0.645 205 V HN 0.208 nan 8.190 nan 0.000 0.447 206 F N 0.246 119.986 119.950 -0.350 0.000 2.095 206 F HA -0.041 4.652 4.527 0.276 0.000 0.298 206 F C 0.135 175.763 175.800 -0.287 0.000 1.104 206 F CA 0.920 58.742 58.000 -0.296 0.000 1.232 206 F CB -2.707 36.112 39.000 -0.300 0.000 0.987 206 F HN 0.296 nan 8.300 nan 0.000 0.475 207 P HA -0.099 nan 4.420 nan 0.000 0.217 207 P C 1.625 178.771 177.300 -0.258 0.000 1.150 207 P CA 2.150 65.152 63.100 -0.163 0.000 0.832 207 P CB -0.203 31.402 31.700 -0.158 0.000 0.787 208 A N -0.477 122.047 122.820 -0.493 0.000 1.940 208 A HA -0.144 4.340 4.320 0.272 0.000 0.219 208 A C 2.019 179.356 177.584 -0.413 0.000 1.176 208 A CA 1.425 53.041 52.037 -0.701 0.000 0.631 208 A CB -1.626 16.280 19.000 -1.823 0.000 0.814 208 A HN 0.163 nan 8.150 nan 0.000 0.446 209 L N -1.243 119.811 121.223 -0.281 0.000 2.591 209 L HA 0.210 4.713 4.340 0.272 0.000 0.228 209 L C 1.536 178.395 176.870 -0.018 0.000 1.133 209 L CA 0.448 55.253 54.840 -0.059 0.000 0.880 209 L CB -0.221 41.898 42.059 0.100 0.000 1.033 209 L HN 0.560 nan 8.230 nan 0.000 0.450 210 G N 1.021 109.782 108.800 -0.066 0.000 2.176 210 G HA2 -0.271 3.852 3.960 0.272 0.000 0.252 210 G HA3 -0.271 3.852 3.960 0.272 0.000 0.252 210 G C -0.005 174.867 174.900 -0.047 0.000 1.024 210 G CA -0.202 44.869 45.100 -0.048 0.000 0.755 210 G HN 0.253 nan 8.290 nan 0.000 0.507 211 L N -0.232 120.951 121.223 -0.068 0.000 2.264 211 L HA 0.478 4.982 4.340 0.272 0.000 0.287 211 L C 1.022 177.773 176.870 -0.199 0.000 1.039 211 L CA -0.521 54.237 54.840 -0.137 0.000 0.829 211 L CB 1.202 43.141 42.059 -0.199 0.000 1.211 211 L HN 0.214 nan 8.230 nan 0.000 0.427 212 E N 1.433 121.526 120.200 -0.179 0.000 2.498 212 E HA 0.043 4.556 4.350 0.272 0.000 0.203 212 E C 0.166 176.631 176.600 -0.225 0.000 1.013 212 E CA 0.147 56.447 56.400 -0.166 0.000 0.927 212 E CB 0.599 30.247 29.700 -0.086 0.000 1.012 212 E HN 0.643 nan 8.360 nan 0.000 0.482 213 Q N 0.453 120.067 119.800 -0.311 0.000 2.182 213 Q HA 0.191 4.694 4.340 0.272 0.000 0.305 213 Q C -0.817 174.821 176.000 -0.605 0.000 0.880 213 Q CA 0.034 55.646 55.803 -0.319 0.000 1.131 213 Q CB 1.547 30.197 28.738 -0.147 0.000 1.237 213 Q HN -0.107 nan 8.270 nan 0.000 0.447 214 T N 1.065 114.996 114.554 -1.038 0.000 2.881 214 T HA 0.435 4.949 4.350 0.272 0.000 0.291 214 T C -1.032 172.816 174.700 -1.420 0.000 0.990 214 T CA -0.646 60.748 62.100 -1.176 0.000 0.976 214 T CB 1.014 69.120 68.868 -1.270 0.000 0.970 214 T HN 0.180 nan 8.240 nan 0.000 0.438 215 H N 2.324 121.046 119.070 -0.579 0.000 2.930 215 H HA 0.407 5.126 4.556 0.271 0.000 0.371 215 H C 0.407 175.637 175.328 -0.163 0.000 1.169 215 H CA -0.745 55.136 56.048 -0.278 0.000 1.157 215 H CB 2.151 31.777 29.762 -0.227 0.000 1.789 215 H HN 0.364 nan 8.280 nan 0.000 0.547 216 L N 0.052 121.355 121.223 0.133 0.000 2.249 216 L HA 0.063 4.566 4.340 0.272 0.000 0.207 216 L C 0.232 177.118 176.870 0.026 0.000 1.090 216 L CA 0.996 55.876 54.840 0.067 0.000 0.802 216 L CB 0.335 42.442 42.059 0.081 0.000 0.947 216 L HN 0.426 nan 8.230 nan 0.000 0.453 217 D N 0.040 120.460 120.400 0.033 0.000 2.421 217 D HA 0.207 5.010 4.640 0.272 0.000 0.254 217 D C -0.698 175.559 176.300 -0.072 0.000 1.238 217 D CA -0.296 53.699 54.000 -0.008 0.000 0.919 217 D CB 1.638 42.438 40.800 -0.001 0.000 1.152 217 D HN -0.321 nan 8.370 nan 0.000 0.552 218 V N 5.345 125.173 119.914 -0.143 0.000 2.493 218 V HA 0.152 4.436 4.120 0.272 0.000 0.292 218 V C -1.649 174.286 176.094 -0.265 0.000 1.016 218 V CA -0.817 61.269 62.300 -0.357 0.000 1.097 218 V CB 0.363 31.994 31.823 -0.319 0.000 0.947 218 V HN 0.490 nan 8.190 nan 0.000 0.479 219 P HA 0.099 nan 4.420 nan 0.000 0.269 219 P C 0.975 178.195 177.300 -0.132 0.000 1.209 219 P CA -0.112 62.875 63.100 -0.188 0.000 0.776 219 P CB 0.634 32.225 31.700 -0.182 0.000 0.876 220 E N 1.799 121.954 120.200 -0.075 0.000 2.114 220 E HA -0.283 4.231 4.350 0.272 0.000 0.199 220 E C 1.798 178.368 176.600 -0.050 0.000 1.008 220 E CA 1.792 58.163 56.400 -0.048 0.000 0.810 220 E CB -0.347 29.332 29.700 -0.035 0.000 0.739 220 E HN 0.530 nan 8.360 nan 0.000 0.456 221 A N 0.525 123.311 122.820 -0.057 0.000 2.121 221 A HA 0.007 4.490 4.320 0.272 0.000 0.218 221 A C 2.039 179.591 177.584 -0.054 0.000 1.154 221 A CA 1.430 53.439 52.037 -0.047 0.000 0.679 221 A CB -0.104 18.871 19.000 -0.041 0.000 0.795 221 A HN 0.267 nan 8.150 nan 0.000 0.458 222 A N -1.148 121.620 122.820 -0.087 0.000 2.390 222 A HA 0.468 4.952 4.320 0.272 0.000 0.232 222 A C 1.608 179.157 177.584 -0.058 0.000 1.233 222 A CA -0.103 51.878 52.037 -0.093 0.000 0.907 222 A CB -0.243 18.645 19.000 -0.186 0.000 0.967 222 A HN 0.368 nan 8.150 nan 0.000 0.512 223 L N -0.653 120.553 121.223 -0.028 0.000 2.187 223 L HA -0.209 4.294 4.340 0.272 0.000 0.213 223 L C 2.880 179.777 176.870 0.045 0.000 1.100 223 L CA 1.081 55.945 54.840 0.040 0.000 0.765 223 L CB -0.361 41.712 42.059 0.025 0.000 0.904 223 L HN 0.469 nan 8.230 nan 0.000 0.437 224 A N -0.854 121.972 122.820 0.011 0.000 2.070 224 A HA -0.181 4.302 4.320 0.272 0.000 0.220 224 A C 2.120 179.714 177.584 0.016 0.000 1.159 224 A CA 1.157 53.198 52.037 0.008 0.000 0.656 224 A CB -0.183 18.815 19.000 -0.004 0.000 0.800 224 A HN 0.395 nan 8.150 nan 0.000 0.453 225 Q N -1.708 118.103 119.800 0.018 0.000 2.424 225 Q HA 0.055 4.559 4.340 0.272 0.000 0.204 225 Q C -0.386 175.638 176.000 0.040 0.000 0.933 225 Q CA 0.122 55.931 55.803 0.010 0.000 0.929 225 Q CB -0.089 28.643 28.738 -0.011 0.000 1.037 225 Q HN 0.664 nan 8.270 nan 0.000 0.511 226 Y N 2.039 122.290 120.300 -0.082 0.000 2.486 226 Y HA 0.385 5.097 4.550 0.270 0.000 0.348 226 Y C 0.026 175.884 175.900 -0.070 0.000 1.000 226 Y CA -1.727 56.320 58.100 -0.089 0.000 1.253 226 Y CB -0.104 38.310 38.460 -0.076 0.000 1.140 226 Y HN -0.009 nan 8.280 nan 0.000 0.526 227 A N 5.303 128.251 122.820 0.213 0.000 2.466 227 A HA 0.186 4.669 4.320 0.272 0.000 0.238 227 A C 0.099 177.769 177.584 0.143 0.000 1.074 227 A CA -0.403 51.687 52.037 0.087 0.000 0.774 227 A CB 0.078 19.012 19.000 -0.109 0.000 1.015 227 A HN 0.778 nan 8.150 nan 0.000 0.498 228 Q N 0.261 120.048 119.800 -0.021 0.000 2.327 228 Q HA 0.496 4.999 4.340 0.272 0.000 0.254 228 Q C 0.246 175.974 176.000 -0.455 0.000 0.952 228 Q CA 0.872 56.529 55.803 -0.242 0.000 0.884 228 Q CB 1.085 29.602 28.738 -0.368 0.000 1.224 228 Q HN 0.891 nan 8.270 nan 0.000 0.422 229 G N 2.216 110.674 108.800 -0.571 0.000 2.412 229 G HA2 0.527 4.651 3.960 0.272 0.000 0.318 229 G HA3 0.527 4.651 3.960 0.272 0.000 0.318 229 G C -1.545 172.875 174.900 -0.800 0.000 1.146 229 G CA -0.284 44.296 45.100 -0.866 0.000 0.882 229 G HN 0.554 nan 8.290 nan 0.000 0.501 230 Y N -0.195 119.967 120.300 -0.231 0.000 2.406 230 Y HA 0.596 5.307 4.550 0.269 0.000 0.340 230 Y C 0.790 176.654 175.900 -0.061 0.000 0.975 230 Y CA -0.248 57.787 58.100 -0.108 0.000 1.056 230 Y CB 2.514 40.918 38.460 -0.093 0.000 1.210 230 Y HN 0.809 nan 8.280 nan 0.000 0.448 231 G N 0.348 109.212 108.800 0.106 0.000 3.135 231 G HA2 0.333 4.456 3.960 0.272 0.000 0.159 231 G HA3 0.333 4.456 3.960 0.272 0.000 0.159 231 G C -0.899 174.047 174.900 0.076 0.000 1.244 231 G CA -0.861 44.285 45.100 0.077 0.000 0.965 231 G HN 0.289 nan 8.290 nan 0.000 0.599 232 K N 0.630 121.062 120.400 0.054 0.000 2.448 232 K HA 0.215 4.699 4.320 0.272 0.000 0.278 232 K C 0.108 176.734 176.600 0.043 0.000 1.009 232 K CA 0.809 57.121 56.287 0.043 0.000 0.995 232 K CB -0.147 32.372 32.500 0.033 0.000 0.917 232 K HN 0.614 nan 8.250 nan 0.000 0.481 233 D N 2.074 122.495 120.400 0.035 0.000 2.911 233 D HA -0.192 4.612 4.640 0.272 0.000 0.227 233 D C -0.093 176.237 176.300 0.049 0.000 1.164 233 D CA 1.424 55.443 54.000 0.031 0.000 0.782 233 D CB -1.300 39.516 40.800 0.026 0.000 1.094 233 D HN 0.877 nan 8.370 nan 0.000 0.425 234 D N -1.621 118.822 120.400 0.072 0.000 2.811 234 D HA -0.247 4.557 4.640 0.272 0.000 0.231 234 D C 0.472 176.891 176.300 0.199 0.000 1.157 234 D CA 1.338 55.429 54.000 0.152 0.000 0.716 234 D CB -1.430 39.408 40.800 0.064 0.000 1.077 234 D HN 0.667 nan 8.370 nan 0.000 0.428 235 R N -0.747 119.818 120.500 0.109 0.000 2.570 235 R HA 0.395 4.898 4.340 0.272 0.000 0.277 235 R C -2.443 173.864 176.300 0.012 0.000 1.039 235 R CA -1.009 55.127 56.100 0.059 0.000 1.065 235 R CB -0.571 29.747 30.300 0.030 0.000 0.964 235 R HN 0.109 nan 8.270 nan 0.000 0.428 236 P HA 0.335 nan 4.420 nan 0.000 0.280 236 P C -0.818 176.390 177.300 -0.153 0.000 1.244 236 P CA -0.429 62.543 63.100 -0.213 0.000 0.784 236 P CB 0.709 32.304 31.700 -0.174 0.000 0.913 237 L N 3.766 124.876 121.223 -0.189 0.000 2.491 237 L HA 0.489 4.993 4.340 0.272 0.000 0.267 237 L C 0.392 177.278 176.870 0.026 0.000 0.971 237 L CA -0.396 54.409 54.840 -0.059 0.000 0.857 237 L CB 2.272 44.323 42.059 -0.014 0.000 1.226 237 L HN 0.277 nan 8.230 nan 0.000 0.408 238 R N 1.387 121.908 120.500 0.035 0.000 2.803 238 R HA 0.585 5.088 4.340 0.272 0.000 0.276 238 R C -0.871 175.498 176.300 0.115 0.000 0.978 238 R CA -0.932 55.229 56.100 0.102 0.000 0.939 238 R CB 3.271 33.517 30.300 -0.089 0.000 1.179 238 R HN 0.289 nan 8.270 nan 0.000 0.472 239 V N 2.136 122.152 119.914 0.171 0.000 2.637 239 V HA 0.354 4.637 4.120 0.272 0.000 0.296 239 V C 0.284 176.462 176.094 0.141 0.000 1.046 239 V CA 0.437 62.838 62.300 0.167 0.000 1.066 239 V CB 1.042 32.995 31.823 0.217 0.000 0.968 239 V HN 0.892 nan 8.190 nan 0.000 0.483 240 G N 6.512 115.387 108.800 0.124 0.000 2.521 240 G HA2 0.667 4.790 3.960 0.272 0.000 0.323 240 G HA3 0.667 4.790 3.960 0.272 0.000 0.323 240 G C -2.565 172.406 174.900 0.119 0.000 1.211 240 G CA -1.208 43.949 45.100 0.096 0.000 0.979 240 G HN 0.724 nan 8.290 nan 0.000 0.490 241 P HA 0.420 nan 4.420 nan 0.000 0.269 241 P C -0.012 177.325 177.300 0.063 0.000 1.209 241 P CA 0.074 63.204 63.100 0.050 0.000 0.776 241 P CB 1.457 33.166 31.700 0.014 0.000 0.876 242 G N 1.736 110.565 108.800 0.048 0.000 2.660 242 G HA2 0.515 4.638 3.960 0.272 0.000 0.290 242 G HA3 0.515 4.638 3.960 0.272 0.000 0.290 242 G C -3.298 171.555 174.900 -0.078 0.000 1.432 242 G CA -1.251 43.875 45.100 0.043 0.000 0.807 242 G HN 0.290 nan 8.290 nan 0.000 0.485 243 P HA 0.186 nan 4.420 nan 0.000 0.267 243 P C 0.827 177.962 177.300 -0.274 0.000 1.209 243 P CA 0.323 63.155 63.100 -0.446 0.000 0.763 243 P CB 0.690 31.748 31.700 -1.070 0.000 0.816 244 L N 1.011 122.096 121.223 -0.231 0.000 3.737 244 L HA -0.285 4.218 4.340 0.272 0.000 0.418 244 L C 1.237 177.969 176.870 -0.231 0.000 1.216 244 L CA 0.741 55.491 54.840 -0.150 0.000 0.915 244 L CB -1.618 40.466 42.059 0.042 0.000 1.834 244 L HN 0.432 nan 8.230 nan 0.000 0.943 245 D N 0.128 120.316 120.400 -0.352 0.000 2.144 245 D HA -0.146 4.657 4.640 0.272 0.000 0.199 245 D C 1.940 177.850 176.300 -0.650 0.000 0.984 245 D CA 1.422 54.922 54.000 -0.833 0.000 0.834 245 D CB -0.019 40.411 40.800 -0.617 0.000 0.955 245 D HN 0.471 nan 8.370 nan 0.000 0.465 246 A N 0.872 123.509 122.820 -0.304 0.000 1.883 246 A HA -0.220 4.263 4.320 0.272 0.000 0.217 246 A C 2.150 179.671 177.584 -0.104 0.000 1.186 246 A CA 1.933 53.913 52.037 -0.094 0.000 0.624 246 A CB -0.693 18.378 19.000 0.118 0.000 0.822 246 A HN 0.201 nan 8.150 nan 0.000 0.444 247 E N -0.598 119.336 120.200 -0.443 0.000 2.106 247 E HA 0.007 4.520 4.350 0.272 0.000 0.192 247 E C 2.039 178.554 176.600 -0.141 0.000 0.984 247 E CA 1.209 57.268 56.400 -0.570 0.000 0.806 247 E CB -0.395 28.888 29.700 -0.695 0.000 0.750 247 E HN 0.562 nan 8.360 nan 0.000 0.458 248 G N -0.730 108.001 108.800 -0.114 0.000 2.510 248 G HA2 -0.085 4.038 3.960 0.272 0.000 0.212 248 G HA3 -0.085 4.038 3.960 0.272 0.000 0.212 248 G C 0.516 175.562 174.900 0.243 0.000 1.151 248 G CA 0.655 45.817 45.100 0.103 0.000 0.817 248 G HN 0.420 nan 8.290 nan 0.000 0.534 249 Y N -2.746 117.606 120.300 0.087 0.000 2.990 249 Y HA 0.450 5.163 4.550 0.271 0.000 0.240 249 Y C 1.359 177.303 175.900 0.074 0.000 1.060 249 Y CA -0.677 57.480 58.100 0.094 0.000 1.167 249 Y CB -0.201 38.317 38.460 0.096 0.000 1.242 249 Y HN -0.036 nan 8.280 nan 0.000 0.650 250 G N 0.712 109.486 108.800 -0.044 0.000 2.572 250 G HA2 0.142 4.265 3.960 0.272 0.000 0.216 250 G HA3 0.142 4.265 3.960 0.272 0.000 0.216 250 G C 0.140 175.035 174.900 -0.008 0.000 1.133 250 G CA 0.545 45.615 45.100 -0.051 0.000 0.791 250 G HN 0.163 nan 8.290 nan 0.000 0.538 251 V N 0.748 120.656 119.914 -0.011 0.000 2.498 251 V HA 0.370 4.654 4.120 0.272 0.000 0.279 251 V C -0.409 175.593 176.094 -0.153 0.000 1.048 251 V CA -0.477 61.745 62.300 -0.130 0.000 0.967 251 V CB 1.415 33.077 31.823 -0.270 0.000 0.988 251 V HN 0.135 nan 8.190 nan 0.000 0.473 252 K N 2.619 122.880 120.400 -0.232 0.000 2.274 252 K HA 0.737 5.220 4.320 0.272 0.000 0.262 252 K C -0.295 176.140 176.600 -0.274 0.000 0.961 252 K CA -0.244 55.871 56.287 -0.287 0.000 0.833 252 K CB 1.963 34.177 32.500 -0.476 0.000 1.102 252 K HN 0.770 nan 8.250 nan 0.000 0.436 253 T N -0.022 114.425 114.554 -0.178 0.000 2.792 253 T HA 0.507 5.020 4.350 0.272 0.000 0.303 253 T C -1.122 173.588 174.700 0.017 0.000 1.310 253 T CA -0.742 61.263 62.100 -0.158 0.000 1.007 253 T CB 0.913 69.655 68.868 -0.211 0.000 1.335 253 T HN 0.591 nan 8.240 nan 0.000 0.504 254 S N 1.172 116.879 115.700 0.012 0.000 2.672 254 S HA 0.686 5.319 4.470 0.272 0.000 0.276 254 S C 1.694 176.370 174.600 0.127 0.000 1.207 254 S CA -0.118 58.147 58.200 0.108 0.000 1.002 254 S CB 1.095 64.308 63.200 0.021 0.000 0.998 254 S HN 1.049 nan 8.310 nan 0.000 0.542 255 A N 1.491 124.408 122.820 0.162 0.000 1.933 255 A HA 0.145 4.628 4.320 0.272 0.000 0.218 255 A C 2.335 180.004 177.584 0.141 0.000 1.175 255 A CA 1.784 53.910 52.037 0.148 0.000 0.628 255 A CB -1.647 17.451 19.000 0.164 0.000 0.814 255 A HN 1.328 nan 8.150 nan 0.000 0.444 256 A N -0.207 122.622 122.820 0.015 0.000 1.877 256 A HA -0.182 4.301 4.320 0.272 0.000 0.216 256 A C 1.852 179.490 177.584 0.089 0.000 1.186 256 A CA 2.058 54.102 52.037 0.012 0.000 0.620 256 A CB -0.626 18.223 19.000 -0.253 0.000 0.822 256 A HN 0.437 nan 8.150 nan 0.000 0.443 257 D N -0.869 119.553 120.400 0.036 0.000 2.117 257 D HA -0.083 4.720 4.640 0.272 0.000 0.198 257 D C 1.773 178.153 176.300 0.132 0.000 0.982 257 D CA 0.775 54.795 54.000 0.032 0.000 0.828 257 D CB -0.190 40.561 40.800 -0.081 0.000 0.967 257 D HN 0.254 nan 8.370 nan 0.000 0.464 258 L N 0.219 121.541 121.223 0.165 0.000 2.083 258 L HA -0.047 4.456 4.340 0.272 0.000 0.209 258 L C 1.967 178.999 176.870 0.269 0.000 1.083 258 L CA 1.155 56.162 54.840 0.278 0.000 0.752 258 L CB -0.581 41.632 42.059 0.256 0.000 0.899 258 L HN 0.066 nan 8.230 nan 0.000 0.433 259 L N -0.634 120.713 121.223 0.206 0.000 2.093 259 L HA -0.164 4.340 4.340 0.272 0.000 0.208 259 L C 2.660 179.600 176.870 0.117 0.000 1.085 259 L CA 1.517 56.451 54.840 0.158 0.000 0.755 259 L CB -0.481 41.694 42.059 0.192 0.000 0.904 259 L HN 0.201 nan 8.230 nan 0.000 0.435 260 R N -1.663 118.923 120.500 0.143 0.000 2.091 260 R HA -0.234 4.269 4.340 0.272 0.000 0.238 260 R C 2.218 178.605 176.300 0.145 0.000 1.136 260 R CA 1.919 58.088 56.100 0.116 0.000 0.959 260 R CB -0.680 29.683 30.300 0.104 0.000 0.856 260 R HN 0.355 nan 8.270 nan 0.000 0.437 261 F N 1.017 120.990 119.950 0.039 0.000 2.146 261 F HA -0.150 4.537 4.527 0.267 0.000 0.298 261 F C 1.995 177.746 175.800 -0.081 0.000 1.096 261 F CA 1.047 59.055 58.000 0.013 0.000 1.275 261 F CB -0.356 38.679 39.000 0.059 0.000 1.008 261 F HN -0.282 nan 8.300 nan 0.000 0.480 262 V N 0.543 120.348 119.914 -0.181 0.000 2.332 262 V HA -0.317 3.966 4.120 0.272 0.000 0.248 262 V C 2.166 177.967 176.094 -0.488 0.000 1.055 262 V CA 2.280 64.289 62.300 -0.485 0.000 1.038 262 V CB -0.714 30.950 31.823 -0.265 0.000 0.651 262 V HN 0.291 nan 8.190 nan 0.000 0.450 263 D N 0.143 120.412 120.400 -0.217 0.000 2.178 263 D HA -0.094 4.710 4.640 0.272 0.000 0.202 263 D C 2.231 178.462 176.300 -0.114 0.000 0.974 263 D CA 1.516 55.440 54.000 -0.126 0.000 0.841 263 D CB -0.153 40.632 40.800 -0.025 0.000 0.953 263 D HN 0.456 nan 8.370 nan 0.000 0.478 264 A N 1.127 123.873 122.820 -0.124 0.000 1.933 264 A HA -0.180 4.303 4.320 0.272 0.000 0.218 264 A C 2.014 179.496 177.584 -0.171 0.000 1.175 264 A CA 1.131 53.121 52.037 -0.078 0.000 0.628 264 A CB -0.452 18.550 19.000 0.004 0.000 0.814 264 A HN 0.175 nan 8.150 nan 0.000 0.444 265 N N -0.184 118.263 118.700 -0.422 0.000 2.244 265 N HA -0.055 4.848 4.740 0.272 0.000 0.183 265 N C 1.638 176.892 175.510 -0.427 0.000 1.016 265 N CA 1.212 53.982 53.050 -0.466 0.000 0.866 265 N CB -0.202 37.654 38.487 -1.051 0.000 0.980 265 N HN 0.480 nan 8.380 nan 0.000 0.430 266 L N -0.313 120.605 121.223 -0.508 0.000 2.217 266 L HA -0.061 4.442 4.340 0.272 0.000 0.211 266 L C 0.407 176.936 176.870 -0.568 0.000 1.107 266 L CA 0.930 55.492 54.840 -0.463 0.000 0.783 266 L CB -0.055 41.785 42.059 -0.365 0.000 0.919 266 L HN 0.194 nan 8.230 nan 0.000 0.442 267 H N -1.639 117.370 119.070 -0.101 0.000 2.439 267 H HA 0.196 4.914 4.556 0.270 0.000 0.228 267 H C -1.873 173.448 175.328 -0.012 0.000 1.423 267 H CA -1.316 54.707 56.048 -0.042 0.000 1.386 267 H CB 0.805 30.542 29.762 -0.041 0.000 1.641 267 H HN -0.013 nan 8.280 nan 0.000 0.508 268 P HA -0.168 nan 4.420 nan 0.000 0.220 268 P C 1.732 179.090 177.300 0.096 0.000 1.148 268 P CA 0.984 64.133 63.100 0.081 0.000 0.803 268 P CB 0.384 32.126 31.700 0.070 0.000 0.782 269 E N 0.670 120.929 120.200 0.098 0.000 2.409 269 E HA -0.177 4.336 4.350 0.272 0.000 0.198 269 E C 1.450 178.097 176.600 0.079 0.000 1.024 269 E CA 0.955 57.407 56.400 0.086 0.000 0.861 269 E CB -0.599 29.151 29.700 0.084 0.000 0.788 269 E HN 0.293 nan 8.360 nan 0.000 0.521 270 R N -0.017 120.534 120.500 0.085 0.000 2.299 270 R HA 0.176 4.680 4.340 0.272 0.000 0.197 270 R C 0.197 176.534 176.300 0.062 0.000 0.971 270 R CA 0.011 56.144 56.100 0.055 0.000 1.030 270 R CB 0.050 30.371 30.300 0.034 0.000 0.932 270 R HN 0.073 nan 8.270 nan 0.000 0.477 271 L N 0.626 121.903 121.223 0.090 0.000 2.375 271 L HA 0.159 4.662 4.340 0.272 0.000 0.268 271 L C 0.138 177.088 176.870 0.134 0.000 1.058 271 L CA -0.510 54.400 54.840 0.116 0.000 0.803 271 L CB 0.821 42.978 42.059 0.163 0.000 1.212 271 L HN -0.110 nan 8.230 nan 0.000 0.451 272 D N 0.751 121.247 120.400 0.159 0.000 2.506 272 D HA -0.048 4.756 4.640 0.272 0.000 0.234 272 D C 1.103 177.507 176.300 0.173 0.000 1.143 272 D CA 0.223 54.321 54.000 0.163 0.000 0.871 272 D CB 0.718 41.636 40.800 0.196 0.000 1.190 272 D HN 0.421 nan 8.370 nan 0.000 0.459 273 R N 2.374 122.937 120.500 0.106 0.000 2.103 273 R HA -0.154 4.350 4.340 0.272 0.000 0.242 273 R C -0.830 175.492 176.300 0.038 0.000 1.142 273 R CA 1.482 57.623 56.100 0.067 0.000 0.960 273 R CB -0.664 29.658 30.300 0.036 0.000 0.858 273 R HN 0.348 nan 8.270 nan 0.000 0.439 274 P HA -0.153 nan 4.420 nan 0.000 0.216 274 P C 0.249 177.414 177.300 -0.224 0.000 1.150 274 P CA 1.352 64.367 63.100 -0.143 0.000 0.837 274 P CB -0.153 31.439 31.700 -0.181 0.000 0.786 275 W N -0.423 120.952 121.300 0.124 0.000 2.523 275 W HA 0.160 4.984 4.660 0.273 0.000 0.278 275 W C 2.554 179.116 176.519 0.073 0.000 1.236 275 W CA 0.647 58.048 57.345 0.094 0.000 1.306 275 W CB -1.052 28.431 29.460 0.039 0.000 1.101 275 W HN -0.134 nan 8.180 nan 0.000 0.577 276 A N 0.543 123.496 122.820 0.222 0.000 1.883 276 A HA -0.284 4.199 4.320 0.272 0.000 0.217 276 A C 1.861 179.492 177.584 0.079 0.000 1.186 276 A CA 1.886 54.003 52.037 0.134 0.000 0.624 276 A CB -0.813 18.247 19.000 0.101 0.000 0.822 276 A HN 0.414 nan 8.150 nan 0.000 0.444 277 Q N -0.767 119.060 119.800 0.046 0.000 2.119 277 Q HA -0.040 4.463 4.340 0.272 0.000 0.201 277 Q C 2.405 178.413 176.000 0.014 0.000 0.972 277 Q CA 1.183 56.992 55.803 0.010 0.000 0.847 277 Q CB -0.373 28.349 28.738 -0.026 0.000 0.903 277 Q HN 0.693 nan 8.270 nan 0.000 0.433 278 A N 0.903 123.748 122.820 0.041 0.000 1.902 278 A HA -0.161 4.322 4.320 0.272 0.000 0.217 278 A C 2.058 179.705 177.584 0.105 0.000 1.181 278 A CA 1.110 53.201 52.037 0.090 0.000 0.623 278 A CB -0.646 18.452 19.000 0.162 0.000 0.818 278 A HN 0.279 nan 8.150 nan 0.000 0.443 279 L N -0.535 120.747 121.223 0.099 0.000 2.046 279 L HA -0.184 4.319 4.340 0.272 0.000 0.208 279 L C 2.085 178.762 176.870 -0.322 0.000 1.077 279 L CA 1.373 56.193 54.840 -0.033 0.000 0.747 279 L CB -0.615 41.447 42.059 0.006 0.000 0.896 279 L HN 0.287 nan 8.230 nan 0.000 0.432 280 D N 0.260 120.552 120.400 -0.180 0.000 2.149 280 D HA -0.179 4.624 4.640 0.272 0.000 0.198 280 D C 2.189 178.426 176.300 -0.104 0.000 0.990 280 D CA 1.480 55.384 54.000 -0.160 0.000 0.839 280 D CB -0.010 40.781 40.800 -0.015 0.000 0.948 280 D HN 0.331 nan 8.370 nan 0.000 0.460 281 A N 0.355 123.158 122.820 -0.028 0.000 2.070 281 A HA -0.117 4.367 4.320 0.272 0.000 0.220 281 A C 2.132 179.785 177.584 0.114 0.000 1.159 281 A CA 1.941 54.016 52.037 0.064 0.000 0.656 281 A CB -0.635 18.418 19.000 0.087 0.000 0.800 281 A HN 0.352 nan 8.150 nan 0.000 0.453 282 T N -4.042 110.545 114.554 0.056 0.000 3.107 282 T HA 0.095 4.608 4.350 0.272 0.000 0.249 282 T C 0.527 175.454 174.700 0.379 0.000 1.096 282 T CA 0.578 62.821 62.100 0.237 0.000 1.012 282 T CB -0.683 68.404 68.868 0.366 0.000 0.977 282 T HN 0.679 nan 8.240 nan 0.000 0.527 283 H N 0.877 120.048 119.070 0.169 0.000 2.502 283 H HA 0.429 5.148 4.556 0.272 0.000 0.268 283 H C -0.186 175.138 175.328 -0.005 0.000 1.177 283 H CA -0.924 55.164 56.048 0.068 0.000 0.961 283 H CB 0.386 30.160 29.762 0.021 0.000 1.737 283 H HN 0.095 nan 8.280 nan 0.000 0.569 284 R N 0.837 121.385 120.500 0.080 0.000 2.502 284 R HA 0.352 4.856 4.340 0.272 0.000 0.300 284 R C -0.224 175.867 176.300 -0.349 0.000 0.984 284 R CA -0.830 55.182 56.100 -0.147 0.000 0.882 284 R CB 2.247 32.451 30.300 -0.160 0.000 1.180 284 R HN 0.239 nan 8.270 nan 0.000 0.444 285 G N 1.065 109.622 108.800 -0.404 0.000 2.367 285 G HA2 0.338 4.461 3.960 0.272 0.000 0.314 285 G HA3 0.338 4.461 3.960 0.272 0.000 0.314 285 G C -0.422 174.121 174.900 -0.595 0.000 1.130 285 G CA -0.207 44.664 45.100 -0.382 0.000 0.864 285 G HN 0.609 nan 8.290 nan 0.000 0.486 286 Y N 0.347 120.557 120.300 -0.151 0.000 2.535 286 Y HA 0.255 4.968 4.550 0.271 0.000 0.264 286 Y C 0.298 176.220 175.900 0.036 0.000 1.087 286 Y CA 0.061 58.121 58.100 -0.066 0.000 1.285 286 Y CB 0.498 38.930 38.460 -0.046 0.000 1.200 286 Y HN 0.670 nan 8.280 nan 0.000 0.514 287 Y N -2.607 117.762 120.300 0.115 0.000 2.713 287 Y HA 0.653 5.367 4.550 0.273 0.000 0.335 287 Y C -1.607 174.315 175.900 0.036 0.000 1.222 287 Y CA -2.605 55.538 58.100 0.071 0.000 1.061 287 Y CB 0.847 39.358 38.460 0.086 0.000 1.314 287 Y HN -0.364 nan 8.280 nan 0.000 0.453 288 K N 1.412 122.015 120.400 0.339 0.000 2.259 288 K HA 0.767 5.250 4.320 0.272 0.000 0.252 288 K C -1.718 175.051 176.600 0.280 0.000 0.936 288 K CA -1.237 55.177 56.287 0.212 0.000 0.810 288 K CB 2.920 35.474 32.500 0.090 0.000 1.143 288 K HN 0.529 nan 8.250 nan 0.000 0.427 289 V N 2.623 122.660 119.914 0.204 0.000 2.409 289 V HA 0.347 4.630 4.120 0.272 0.000 0.290 289 V C 0.764 176.902 176.094 0.074 0.000 1.017 289 V CA 0.046 62.428 62.300 0.137 0.000 0.841 289 V CB 0.678 32.576 31.823 0.126 0.000 1.003 289 V HN 1.141 nan 8.190 nan 0.000 0.426 290 G N 4.992 113.841 108.800 0.082 0.000 2.660 290 G HA2 -0.313 3.811 3.960 0.272 0.000 0.321 290 G HA3 -0.313 3.811 3.960 0.272 0.000 0.321 290 G C 0.564 175.505 174.900 0.068 0.000 1.246 290 G CA 0.818 45.965 45.100 0.077 0.000 1.000 290 G HN 0.624 nan 8.290 nan 0.000 0.550 291 D N 0.787 121.246 120.400 0.099 0.000 2.355 291 D HA 0.112 4.915 4.640 0.272 0.000 0.218 291 D C 1.233 177.507 176.300 -0.043 0.000 1.004 291 D CA 0.404 54.478 54.000 0.125 0.000 0.880 291 D CB 0.105 41.072 40.800 0.279 0.000 0.911 291 D HN 0.260 nan 8.370 nan 0.000 0.528 292 M N 1.178 120.679 119.600 -0.166 0.000 2.238 292 M HA 0.191 4.835 4.480 0.272 0.000 0.350 292 M C -0.924 175.215 176.300 -0.269 0.000 1.138 292 M CA 0.010 55.004 55.300 -0.511 0.000 1.040 292 M CB 1.478 33.850 32.600 -0.379 0.000 1.639 292 M HN -0.321 nan 8.290 nan 0.000 0.451 293 T N 4.267 118.629 114.554 -0.320 0.000 2.758 293 T HA 0.299 4.812 4.350 0.272 0.000 0.285 293 T C -0.463 174.097 174.700 -0.235 0.000 0.981 293 T CA -0.377 61.595 62.100 -0.214 0.000 0.965 293 T CB 1.041 69.807 68.868 -0.171 0.000 0.927 293 T HN 0.601 nan 8.240 nan 0.000 0.448 294 Q N 2.403 121.997 119.800 -0.343 0.000 2.294 294 Q HA 0.568 5.072 4.340 0.272 0.000 0.257 294 Q C 0.333 176.215 176.000 -0.196 0.000 0.955 294 Q CA -0.155 55.448 55.803 -0.333 0.000 0.936 294 Q CB 0.511 28.810 28.738 -0.730 0.000 1.188 294 Q HN 0.846 nan 8.270 nan 0.000 0.420 295 G N 2.807 111.599 108.800 -0.013 0.000 2.671 295 G HA2 0.480 4.603 3.960 0.272 0.000 0.275 295 G HA3 0.480 4.603 3.960 0.272 0.000 0.275 295 G C -0.912 174.062 174.900 0.123 0.000 1.368 295 G CA -0.930 44.239 45.100 0.115 0.000 1.044 295 G HN 0.626 nan 8.290 nan 0.000 0.543 296 L N 1.342 122.675 121.223 0.183 0.000 2.342 296 L HA 0.380 4.883 4.340 0.272 0.000 0.285 296 L C 1.562 178.491 176.870 0.098 0.000 1.095 296 L CA 0.693 55.588 54.840 0.093 0.000 0.843 296 L CB 0.207 42.365 42.059 0.164 0.000 1.201 296 L HN 1.065 nan 8.230 nan 0.000 0.445 297 G N 2.649 111.464 108.800 0.025 0.000 4.754 297 G HA2 -0.312 3.812 3.960 0.272 0.000 0.222 297 G HA3 -0.312 3.812 3.960 0.272 0.000 0.222 297 G C -0.027 174.844 174.900 -0.048 0.000 1.377 297 G CA -0.076 44.992 45.100 -0.052 0.000 0.942 297 G HN 0.559 nan 8.290 nan 0.000 0.671 298 W N 2.554 123.961 121.300 0.178 0.000 2.181 298 W HA 0.569 5.388 4.660 0.266 0.000 0.335 298 W C 0.717 177.274 176.519 0.065 0.000 1.310 298 W CA -0.237 57.184 57.345 0.125 0.000 1.226 298 W CB 0.429 29.959 29.460 0.116 0.000 1.155 298 W HN 0.308 nan 8.180 nan 0.000 0.565 299 E N 1.665 122.058 120.200 0.322 0.000 2.187 299 E HA 0.650 5.163 4.350 0.272 0.000 0.268 299 E C -0.720 175.899 176.600 0.031 0.000 0.896 299 E CA -0.899 55.578 56.400 0.128 0.000 0.766 299 E CB 1.731 31.523 29.700 0.153 0.000 1.142 299 E HN 0.436 nan 8.360 nan 0.000 0.408 300 A N 2.933 125.643 122.820 -0.182 0.000 2.355 300 A HA 0.723 5.206 4.320 0.272 0.000 0.324 300 A C -1.618 175.695 177.584 -0.451 0.000 1.117 300 A CA -0.483 51.431 52.037 -0.205 0.000 0.785 300 A CB 0.667 19.567 19.000 -0.167 0.000 1.254 300 A HN 0.566 nan 8.150 nan 0.000 0.453 301 Y N 0.251 120.543 120.300 -0.013 0.000 2.536 301 Y HA 0.376 5.091 4.550 0.274 0.000 0.347 301 Y C -0.153 175.793 175.900 0.078 0.000 1.000 301 Y CA -0.887 57.246 58.100 0.055 0.000 1.051 301 Y CB 1.463 39.993 38.460 0.117 0.000 1.259 301 Y HN 0.627 nan 8.280 nan 0.000 0.468 302 D N 1.060 121.602 120.400 0.237 0.000 2.423 302 D HA -0.064 4.740 4.640 0.272 0.000 0.238 302 D C -0.834 175.666 176.300 0.333 0.000 1.142 302 D CA 0.523 54.644 54.000 0.201 0.000 0.884 302 D CB 0.711 41.585 40.800 0.124 0.000 1.199 302 D HN 0.506 nan 8.370 nan 0.000 0.438 303 W N 3.274 124.585 121.300 0.019 0.000 2.781 303 W HA 0.244 5.068 4.660 0.272 0.000 0.333 303 W C -2.507 174.007 176.519 -0.009 0.000 1.047 303 W CA -1.793 55.554 57.345 0.004 0.000 1.236 303 W CB 1.984 31.427 29.460 -0.029 0.000 1.394 303 W HN 0.246 nan 8.180 nan 0.000 0.466 304 P HA 0.421 nan 4.420 nan 0.000 0.274 304 P C -1.199 175.886 177.300 -0.357 0.000 1.237 304 P CA -0.069 62.447 63.100 -0.973 0.000 0.793 304 P CB 2.508 33.724 31.700 -0.805 0.000 0.977 305 I N -0.194 120.204 120.570 -0.287 0.000 3.006 305 I HA 0.228 4.562 4.170 0.272 0.000 0.306 305 I C -0.153 175.994 176.117 0.050 0.000 1.250 305 I CA -0.843 60.453 61.300 -0.007 0.000 0.996 305 I CB 2.331 40.429 38.000 0.162 0.000 1.261 305 I HN 0.498 nan 8.210 nan 0.000 0.442 306 S N 4.503 120.214 115.700 0.017 0.000 2.579 306 S HA 0.077 4.710 4.470 0.272 0.000 0.275 306 S C 0.880 175.364 174.600 -0.193 0.000 1.345 306 S CA -0.425 57.745 58.200 -0.049 0.000 1.031 306 S CB 1.292 64.446 63.200 -0.077 0.000 0.892 306 S HN 0.680 nan 8.310 nan 0.000 0.529 307 L N 2.001 122.836 121.223 -0.648 0.000 2.042 307 L HA -0.057 4.447 4.340 0.272 0.000 0.210 307 L C 2.317 178.963 176.870 -0.373 0.000 1.076 307 L CA 1.868 56.176 54.840 -0.886 0.000 0.749 307 L CB -1.010 40.366 42.059 -1.139 0.000 0.893 307 L HN 0.859 nan 8.230 nan 0.000 0.432 308 K N -0.814 119.432 120.400 -0.258 0.000 2.097 308 K HA -0.161 4.322 4.320 0.272 0.000 0.206 308 K C 2.203 178.736 176.600 -0.112 0.000 1.049 308 K CA 1.603 57.796 56.287 -0.156 0.000 0.933 308 K CB -0.178 32.255 32.500 -0.111 0.000 0.717 308 K HN 0.372 nan 8.250 nan 0.000 0.442 309 R N 0.408 120.853 120.500 -0.092 0.000 2.092 309 R HA -0.093 4.410 4.340 0.272 0.000 0.231 309 R C 2.295 178.537 176.300 -0.097 0.000 1.119 309 R CA 0.821 56.895 56.100 -0.043 0.000 0.970 309 R CB -0.302 30.004 30.300 0.010 0.000 0.864 309 R HN 0.083 nan 8.270 nan 0.000 0.440 310 L N 1.419 122.539 121.223 -0.172 0.000 2.093 310 L HA -0.161 4.343 4.340 0.272 0.000 0.208 310 L C 2.026 178.753 176.870 -0.239 0.000 1.085 310 L CA 1.734 56.379 54.840 -0.326 0.000 0.755 310 L CB -0.315 41.638 42.059 -0.176 0.000 0.904 310 L HN 0.123 nan 8.230 nan 0.000 0.435 311 Q N -0.889 118.805 119.800 -0.177 0.000 2.084 311 Q HA -0.176 4.327 4.340 0.272 0.000 0.202 311 Q C 2.273 178.213 176.000 -0.100 0.000 0.978 311 Q CA 1.649 57.362 55.803 -0.150 0.000 0.844 311 Q CB -0.373 28.279 28.738 -0.144 0.000 0.898 311 Q HN 0.671 nan 8.270 nan 0.000 0.426 312 A N 0.841 123.619 122.820 -0.070 0.000 1.902 312 A HA -0.130 4.354 4.320 0.272 0.000 0.217 312 A C 2.272 179.860 177.584 0.007 0.000 1.181 312 A CA 1.646 53.669 52.037 -0.022 0.000 0.623 312 A CB -1.162 17.838 19.000 0.001 0.000 0.818 312 A HN 0.493 nan 8.150 nan 0.000 0.443 313 G N -0.898 107.926 108.800 0.039 0.000 2.471 313 G HA2 -0.148 3.976 3.960 0.272 0.000 0.219 313 G HA3 -0.148 3.976 3.960 0.272 0.000 0.219 313 G C 0.940 175.900 174.900 0.100 0.000 1.125 313 G CA 0.727 45.925 45.100 0.164 0.000 0.775 313 G HN 0.539 nan 8.290 nan 0.000 0.548 314 N N 0.391 119.091 118.700 0.000 0.000 2.328 314 N HA 0.107 5.010 4.740 0.272 0.000 0.247 314 N C 0.289 175.749 175.510 -0.082 0.000 1.165 314 N CA 0.075 53.101 53.050 -0.041 0.000 0.873 314 N CB 0.974 39.422 38.487 -0.066 0.000 1.125 314 N HN 0.364 nan 8.380 nan 0.000 0.513 315 S N -1.387 114.275 115.700 -0.062 0.000 2.713 315 S HA 0.310 4.943 4.470 0.272 0.000 0.283 315 S C 1.441 176.010 174.600 -0.051 0.000 1.161 315 S CA -0.344 57.822 58.200 -0.056 0.000 0.999 315 S CB 1.579 64.760 63.200 -0.031 0.000 1.039 315 S HN -0.007 nan 8.310 nan 0.000 0.548 316 T N 2.529 117.063 114.554 -0.034 0.000 2.708 316 T HA 0.013 4.526 4.350 0.272 0.000 0.266 316 T C -1.034 173.675 174.700 0.014 0.000 1.037 316 T CA 1.713 63.802 62.100 -0.019 0.000 1.146 316 T CB -1.545 67.318 68.868 -0.009 0.000 0.865 316 T HN 0.575 nan 8.240 nan 0.000 0.435 317 P HA -0.011 nan 4.420 nan 0.000 0.218 317 P C 1.539 178.943 177.300 0.173 0.000 1.149 317 P CA 0.785 63.942 63.100 0.095 0.000 0.817 317 P CB -0.105 31.651 31.700 0.094 0.000 0.785 318 M N -0.043 119.603 119.600 0.077 0.000 2.159 318 M HA -0.082 4.562 4.480 0.272 0.000 0.263 318 M C 1.880 178.162 176.300 -0.030 0.000 1.063 318 M CA 1.858 57.136 55.300 -0.037 0.000 1.110 318 M CB -1.241 31.298 32.600 -0.102 0.000 1.374 318 M HN -0.123 nan 8.290 nan 0.000 0.411 319 A N -0.952 121.837 122.820 -0.052 0.000 1.970 319 A HA 0.079 4.563 4.320 0.272 0.000 0.216 319 A C 1.993 179.624 177.584 0.078 0.000 1.170 319 A CA 1.097 53.084 52.037 -0.084 0.000 0.645 319 A CB -0.566 18.319 19.000 -0.192 0.000 0.816 319 A HN 0.536 nan 8.150 nan 0.000 0.447 320 L N -1.297 119.980 121.223 0.091 0.000 2.556 320 L HA 0.147 4.651 4.340 0.272 0.000 0.226 320 L C 0.409 177.353 176.870 0.123 0.000 1.089 320 L CA 0.155 55.057 54.840 0.104 0.000 0.864 320 L CB 0.044 42.146 42.059 0.071 0.000 1.067 320 L HN 0.395 nan 8.230 nan 0.000 0.477 321 Q N 0.807 120.703 119.800 0.159 0.000 2.345 321 Q HA 0.386 4.889 4.340 0.272 0.000 0.268 321 Q C -2.418 173.682 176.000 0.167 0.000 1.054 321 Q CA -2.090 53.781 55.803 0.114 0.000 0.835 321 Q CB 2.035 30.788 28.738 0.025 0.000 1.339 321 Q HN -0.139 nan 8.270 nan 0.000 0.447 322 P HA 0.072 nan 4.420 nan 0.000 0.275 322 P C -1.180 176.059 177.300 -0.103 0.000 1.227 322 P CA 0.117 63.253 63.100 0.061 0.000 0.781 322 P CB 0.854 32.545 31.700 -0.016 0.000 0.906 323 H N 0.472 119.522 119.070 -0.033 0.000 2.589 323 H HA 0.408 5.128 4.556 0.273 0.000 0.351 323 H C 0.730 176.001 175.328 -0.095 0.000 1.074 323 H CA -0.754 55.269 56.048 -0.042 0.000 1.203 323 H CB 1.576 31.346 29.762 0.012 0.000 1.558 323 H HN 0.457 nan 8.280 nan 0.000 0.522 324 R N 2.956 123.440 120.500 -0.026 0.000 2.522 324 R HA 0.248 4.752 4.340 0.272 0.000 0.284 324 R C 0.538 176.809 176.300 -0.047 0.000 1.032 324 R CA -0.093 55.966 56.100 -0.070 0.000 1.049 324 R CB -1.081 29.179 30.300 -0.066 0.000 0.956 324 R HN 0.711 nan 8.270 nan 0.000 0.422 325 I N -0.860 119.632 120.570 -0.130 0.000 2.577 325 I HA 0.741 5.074 4.170 0.272 0.000 0.300 325 I C 0.393 176.483 176.117 -0.046 0.000 0.990 325 I CA -0.827 60.369 61.300 -0.174 0.000 1.283 325 I CB 2.400 40.052 38.000 -0.581 0.000 1.411 325 I HN 0.646 nan 8.210 nan 0.000 0.515 326 A N 5.564 128.411 122.820 0.045 0.000 2.322 326 A HA 0.437 4.920 4.320 0.272 0.000 0.327 326 A C 0.120 177.782 177.584 0.129 0.000 1.394 326 A CA -0.664 51.416 52.037 0.072 0.000 0.921 326 A CB 0.219 19.264 19.000 0.074 0.000 1.153 326 A HN 0.850 nan 8.150 nan 0.000 0.523 327 R N 2.352 122.915 120.500 0.106 0.000 2.537 327 R HA 0.348 4.851 4.340 0.272 0.000 0.280 327 R C -0.585 175.787 176.300 0.120 0.000 1.058 327 R CA -0.100 56.091 56.100 0.152 0.000 1.057 327 R CB 0.289 30.657 30.300 0.113 0.000 0.973 327 R HN 0.717 nan 8.270 nan 0.000 0.438 328 L N 6.547 127.847 121.223 0.129 0.000 2.395 328 L HA 0.240 4.743 4.340 0.272 0.000 0.269 328 L C -0.894 176.016 176.870 0.066 0.000 1.133 328 L CA -1.687 53.197 54.840 0.073 0.000 0.812 328 L CB 0.995 43.076 42.059 0.036 0.000 1.125 328 L HN 0.641 nan 8.230 nan 0.000 0.452 329 P HA -0.035 nan 4.420 nan 0.000 0.220 329 P C -0.054 177.271 177.300 0.040 0.000 1.148 329 P CA 0.798 63.922 63.100 0.040 0.000 0.803 329 P CB 0.401 32.117 31.700 0.027 0.000 0.782 330 A N -0.927 121.910 122.820 0.028 0.000 2.612 330 A HA 0.618 5.101 4.320 0.272 0.000 0.293 330 A C -3.040 174.529 177.584 -0.024 0.000 1.075 330 A CA -1.521 50.529 52.037 0.021 0.000 0.680 330 A CB 0.328 19.335 19.000 0.012 0.000 1.279 330 A HN -0.218 nan 8.150 nan 0.000 0.411 331 P HA 0.205 nan 4.420 nan 0.000 0.265 331 P C -0.741 176.448 177.300 -0.185 0.000 1.193 331 P CA 0.347 63.301 63.100 -0.242 0.000 0.765 331 P CB 0.412 31.965 31.700 -0.244 0.000 0.823 332 Q N 2.214 121.877 119.800 -0.229 0.000 2.293 332 Q HA 0.583 5.086 4.340 0.272 0.000 0.261 332 Q C -0.739 175.182 176.000 -0.132 0.000 0.960 332 Q CA -0.922 54.796 55.803 -0.141 0.000 0.882 332 Q CB 1.032 29.700 28.738 -0.118 0.000 1.275 332 Q HN 0.529 nan 8.270 nan 0.000 0.445 333 A N 4.947 127.719 122.820 -0.080 0.000 2.491 333 A HA 0.228 4.712 4.320 0.272 0.000 0.261 333 A C -0.384 177.163 177.584 -0.062 0.000 1.101 333 A CA -0.123 51.883 52.037 -0.053 0.000 0.772 333 A CB -0.111 18.871 19.000 -0.030 0.000 1.043 333 A HN 0.841 nan 8.150 nan 0.000 0.501 334 L N 4.086 125.277 121.223 -0.054 0.000 2.389 334 L HA 0.330 4.833 4.340 0.272 0.000 0.265 334 L C 0.539 177.318 176.870 -0.151 0.000 1.167 334 L CA -0.047 54.733 54.840 -0.100 0.000 1.045 334 L CB -0.743 41.261 42.059 -0.092 0.000 1.351 334 L HN 1.002 nan 8.230 nan 0.000 0.419 335 E N 0.797 120.922 120.200 -0.125 0.000 2.435 335 E HA 0.726 5.239 4.350 0.272 0.000 0.272 335 E C 0.266 176.810 176.600 -0.093 0.000 1.031 335 E CA -0.500 55.823 56.400 -0.128 0.000 0.872 335 E CB 1.315 30.966 29.700 -0.082 0.000 1.588 335 E HN 0.254 nan 8.360 nan 0.000 0.460 336 G N 0.797 109.550 108.800 -0.077 0.000 2.556 336 G HA2 -0.296 3.828 3.960 0.272 0.000 0.283 336 G HA3 -0.296 3.828 3.960 0.272 0.000 0.283 336 G C -0.218 174.668 174.900 -0.024 0.000 1.177 336 G CA 0.371 45.446 45.100 -0.041 0.000 0.978 336 G HN 0.459 nan 8.290 nan 0.000 0.554 337 Q N 2.358 122.166 119.800 0.013 0.000 3.181 337 Q HA 0.432 4.935 4.340 0.272 0.000 0.293 337 Q C 0.850 176.914 176.000 0.106 0.000 1.406 337 Q CA 0.616 56.465 55.803 0.078 0.000 1.026 337 Q CB -0.102 28.681 28.738 0.076 0.000 1.630 337 Q HN 0.496 nan 8.270 nan 0.000 0.553 338 R N 0.248 120.771 120.500 0.039 0.000 2.808 338 R HA 0.588 5.091 4.340 0.272 0.000 0.272 338 R C -0.984 175.225 176.300 -0.151 0.000 0.995 338 R CA -1.000 55.103 56.100 0.006 0.000 0.917 338 R CB 2.019 32.266 30.300 -0.088 0.000 1.217 338 R HN 0.231 nan 8.270 nan 0.000 0.471 339 L N 2.583 123.719 121.223 -0.145 0.000 2.305 339 L HA 0.470 4.973 4.340 0.272 0.000 0.284 339 L C -1.562 175.114 176.870 -0.324 0.000 1.013 339 L CA -0.822 53.781 54.840 -0.395 0.000 0.819 339 L CB 1.031 42.808 42.059 -0.471 0.000 1.227 339 L HN 0.377 nan 8.230 nan 0.000 0.417 340 L N 5.521 126.325 121.223 -0.699 0.000 2.317 340 L HA 0.614 5.117 4.340 0.272 0.000 0.281 340 L C -0.332 176.226 176.870 -0.520 0.000 1.024 340 L CA -0.108 54.313 54.840 -0.699 0.000 0.810 340 L CB 1.576 42.797 42.059 -1.397 0.000 1.240 340 L HN 0.811 nan 8.230 nan 0.000 0.427 341 N N 1.322 120.032 118.700 0.017 0.000 2.732 341 N HA 0.682 5.585 4.740 0.272 0.000 0.259 341 N C -1.433 174.327 175.510 0.416 0.000 1.402 341 N CA -0.956 52.187 53.050 0.156 0.000 0.829 341 N CB 1.926 40.451 38.487 0.064 0.000 1.495 341 N HN 0.264 nan 8.380 nan 0.000 0.511 342 K N -0.466 120.102 120.400 0.281 0.000 2.561 342 K HA 0.472 4.956 4.320 0.272 0.000 0.254 342 K C -1.412 175.341 176.600 0.256 0.000 0.942 342 K CA -0.311 56.120 56.287 0.239 0.000 0.818 342 K CB 1.220 33.777 32.500 0.095 0.000 1.306 342 K HN 0.841 nan 8.250 nan 0.000 0.435 343 T N -0.120 114.608 114.554 0.290 0.000 2.922 343 T HA 0.856 5.369 4.350 0.272 0.000 0.285 343 T C 0.302 175.114 174.700 0.186 0.000 1.005 343 T CA -0.521 61.743 62.100 0.274 0.000 1.061 343 T CB 1.572 70.528 68.868 0.147 0.000 1.007 343 T HN 0.637 nan 8.240 nan 0.000 0.502 344 G N 0.176 109.083 108.800 0.179 0.000 2.759 344 G HA2 0.565 4.688 3.960 0.272 0.000 0.297 344 G HA3 0.565 4.688 3.960 0.272 0.000 0.297 344 G C -1.393 173.604 174.900 0.162 0.000 1.434 344 G CA -0.832 44.373 45.100 0.175 0.000 0.980 344 G HN 0.833 nan 8.290 nan 0.000 0.531 345 S N -0.519 115.269 115.700 0.147 0.000 2.546 345 S HA 0.874 5.507 4.470 0.272 0.000 0.274 345 S C 0.071 174.754 174.600 0.138 0.000 1.121 345 S CA -0.461 57.830 58.200 0.151 0.000 0.887 345 S CB 2.144 65.401 63.200 0.097 0.000 1.094 345 S HN 1.257 nan 8.310 nan 0.000 0.474 346 T N -1.138 113.534 114.554 0.197 0.000 2.807 346 T HA 0.454 4.968 4.350 0.272 0.000 0.277 346 T C 0.753 175.549 174.700 0.161 0.000 1.006 346 T CA -0.872 61.320 62.100 0.152 0.000 1.006 346 T CB 0.443 69.446 68.868 0.224 0.000 1.274 346 T HN 0.440 nan 8.240 nan 0.000 0.569 347 N N -0.161 118.614 118.700 0.126 0.000 2.205 347 N HA 0.005 4.908 4.740 0.272 0.000 0.186 347 N C 1.620 177.203 175.510 0.121 0.000 1.015 347 N CA 1.025 54.135 53.050 0.101 0.000 0.862 347 N CB -0.178 38.351 38.487 0.070 0.000 0.986 347 N HN 0.813 nan 8.380 nan 0.000 0.429 348 G N -1.642 107.273 108.800 0.192 0.000 3.192 348 G HA2 0.265 4.388 3.960 0.272 0.000 0.239 348 G HA3 0.265 4.388 3.960 0.272 0.000 0.239 348 G C -0.333 174.513 174.900 -0.090 0.000 1.084 348 G CA -0.227 44.903 45.100 0.050 0.000 0.784 348 G HN 0.022 nan 8.290 nan 0.000 0.540 349 F N -0.623 119.435 119.950 0.179 0.000 2.599 349 F HA 0.689 5.375 4.527 0.265 0.000 0.311 349 F C 0.238 176.169 175.800 0.219 0.000 1.076 349 F CA -1.038 57.109 58.000 0.245 0.000 0.937 349 F CB 2.491 41.656 39.000 0.274 0.000 1.282 349 F HN 0.019 nan 8.300 nan 0.000 0.460 350 G N 0.857 109.922 108.800 0.442 0.000 2.739 350 G HA2 0.712 4.835 3.960 0.272 0.000 0.291 350 G HA3 0.712 4.835 3.960 0.272 0.000 0.291 350 G C -1.974 173.102 174.900 0.293 0.000 1.478 350 G CA -0.718 44.560 45.100 0.297 0.000 1.062 350 G HN 0.840 nan 8.290 nan 0.000 0.532 351 A N 1.595 124.554 122.820 0.231 0.000 2.380 351 A HA 0.901 5.385 4.320 0.272 0.000 0.315 351 A C -1.820 175.930 177.584 0.276 0.000 1.101 351 A CA -0.830 51.346 52.037 0.231 0.000 0.771 351 A CB 2.039 21.171 19.000 0.219 0.000 1.287 351 A HN 1.314 nan 8.150 nan 0.000 0.436 352 Y N 0.618 120.989 120.300 0.118 0.000 2.482 352 Y HA 0.562 5.265 4.550 0.255 0.000 0.334 352 Y C -1.598 174.402 175.900 0.167 0.000 1.091 352 Y CA -0.816 57.356 58.100 0.120 0.000 1.027 352 Y CB 1.921 40.423 38.460 0.071 0.000 1.306 352 Y HN 0.594 nan 8.280 nan 0.000 0.446 353 V N 4.563 124.247 119.914 -0.383 0.000 2.709 353 V HA 0.970 5.253 4.120 0.272 0.000 0.308 353 V C -0.863 174.964 176.094 -0.445 0.000 1.062 353 V CA -0.325 61.857 62.300 -0.196 0.000 0.901 353 V CB 1.533 33.492 31.823 0.228 0.000 1.003 353 V HN 0.991 nan 8.190 nan 0.000 0.425 354 A N 4.569 127.215 122.820 -0.289 0.000 2.520 354 A HA 1.018 5.501 4.320 0.272 0.000 0.298 354 A C -1.296 176.214 177.584 -0.123 0.000 1.051 354 A CA -0.492 51.369 52.037 -0.294 0.000 0.690 354 A CB 1.738 20.538 19.000 -0.332 0.000 1.281 354 A HN 1.383 nan 8.150 nan 0.000 0.402 355 F N -0.334 119.378 119.950 -0.396 0.000 2.631 355 F HA 0.760 5.446 4.527 0.264 0.000 0.308 355 F C -1.340 174.196 175.800 -0.440 0.000 1.097 355 F CA -1.293 56.465 58.000 -0.403 0.000 0.952 355 F CB 1.541 40.287 39.000 -0.424 0.000 1.307 355 F HN 0.263 nan 8.300 nan 0.000 0.450 356 V N 3.370 123.136 119.914 -0.246 0.000 2.284 356 V HA 0.293 4.577 4.120 0.272 0.000 0.274 356 V C -1.915 174.091 176.094 -0.148 0.000 1.023 356 V CA -1.550 60.560 62.300 -0.316 0.000 0.808 356 V CB 1.152 32.761 31.823 -0.357 0.000 1.035 356 V HN 0.673 nan 8.190 nan 0.000 0.445 357 P HA -0.137 nan 4.420 nan 0.000 0.215 357 P C 1.656 178.888 177.300 -0.113 0.000 1.157 357 P CA 1.644 64.669 63.100 -0.125 0.000 0.874 357 P CB 0.263 31.853 31.700 -0.182 0.000 0.790 358 G N -1.175 107.575 108.800 -0.084 0.000 2.679 358 G HA2 -0.153 3.970 3.960 0.272 0.000 0.212 358 G HA3 -0.153 3.970 3.960 0.272 0.000 0.212 358 G C 1.398 176.287 174.900 -0.019 0.000 1.137 358 G CA 0.228 45.302 45.100 -0.043 0.000 0.787 358 G HN 0.184 nan 8.290 nan 0.000 0.534 359 R N -0.077 120.408 120.500 -0.025 0.000 2.476 359 R HA 0.117 4.620 4.340 0.272 0.000 0.276 359 R C 0.207 176.504 176.300 -0.005 0.000 0.941 359 R CA 0.068 56.167 56.100 -0.001 0.000 1.088 359 R CB 0.177 30.488 30.300 0.019 0.000 1.216 359 R HN 0.207 nan 8.270 nan 0.000 0.533 360 D N 1.014 121.397 120.400 -0.029 0.000 2.689 360 D HA -0.206 4.597 4.640 0.272 0.000 0.237 360 D C -1.284 175.016 176.300 0.000 0.000 1.148 360 D CA 0.552 54.547 54.000 -0.009 0.000 0.656 360 D CB -0.866 39.981 40.800 0.079 0.000 1.050 360 D HN 0.098 nan 8.370 nan 0.000 0.426 361 L N 0.041 121.248 121.223 -0.026 0.000 2.410 361 L HA 0.835 5.338 4.340 0.272 0.000 0.270 361 L C 0.066 176.919 176.870 -0.029 0.000 0.983 361 L CA 0.259 55.085 54.840 -0.023 0.000 0.822 361 L CB 1.983 44.020 42.059 -0.037 0.000 1.285 361 L HN 0.111 nan 8.230 nan 0.000 0.409 362 G N 4.146 112.938 108.800 -0.014 0.000 2.690 362 G HA2 0.693 4.816 3.960 0.272 0.000 0.293 362 G HA3 0.693 4.816 3.960 0.272 0.000 0.293 362 G C -2.139 172.772 174.900 0.019 0.000 1.399 362 G CA -0.500 44.599 45.100 -0.001 0.000 0.890 362 G HN 0.953 nan 8.290 nan 0.000 0.485 363 L N -1.429 119.811 121.223 0.029 0.000 2.518 363 L HA 0.929 5.432 4.340 0.272 0.000 0.257 363 L C -1.269 175.649 176.870 0.080 0.000 0.980 363 L CA -1.252 53.629 54.840 0.067 0.000 0.837 363 L CB 1.837 43.939 42.059 0.072 0.000 1.410 363 L HN 0.461 nan 8.230 nan 0.000 0.410 364 V N 2.609 122.600 119.914 0.128 0.000 2.638 364 V HA 0.617 4.900 4.120 0.272 0.000 0.306 364 V C -0.567 175.623 176.094 0.160 0.000 1.052 364 V CA -0.218 62.168 62.300 0.143 0.000 0.885 364 V CB 1.899 33.822 31.823 0.166 0.000 0.999 364 V HN 0.719 nan 8.190 nan 0.000 0.424 365 I N 6.078 126.748 120.570 0.166 0.000 2.468 365 I HA 0.482 4.815 4.170 0.272 0.000 0.284 365 I C -0.938 175.241 176.117 0.104 0.000 1.038 365 I CA -0.251 61.148 61.300 0.165 0.000 1.083 365 I CB 1.535 39.682 38.000 0.246 0.000 1.223 365 I HN 0.302 nan 8.210 nan 0.000 0.443 366 L N 5.900 127.072 121.223 -0.084 0.000 2.341 366 L HA 0.919 5.422 4.340 0.272 0.000 0.278 366 L C -0.113 176.460 176.870 -0.495 0.000 1.005 366 L CA -0.554 54.081 54.840 -0.342 0.000 0.818 366 L CB 1.931 43.532 42.059 -0.764 0.000 1.259 366 L HN 0.662 nan 8.230 nan 0.000 0.418 367 A N 1.760 124.535 122.820 -0.074 0.000 2.498 367 A HA 0.591 5.075 4.320 0.272 0.000 0.298 367 A C -0.453 177.405 177.584 0.457 0.000 1.075 367 A CA -0.735 51.407 52.037 0.175 0.000 0.714 367 A CB 1.358 20.468 19.000 0.184 0.000 1.299 367 A HN 0.759 nan 8.150 nan 0.000 0.407 368 N N 1.014 119.944 118.700 0.384 0.000 2.455 368 N HA 0.154 5.058 4.740 0.272 0.000 0.258 368 N C -0.168 175.292 175.510 -0.083 0.000 1.158 368 N CA -0.141 52.860 53.050 -0.082 0.000 0.893 368 N CB 0.202 38.636 38.487 -0.087 0.000 1.173 368 N HN 0.615 nan 8.380 nan 0.000 0.503 369 R N -0.023 120.517 120.500 0.067 0.000 2.651 369 R HA 0.268 4.772 4.340 0.272 0.000 0.278 369 R C -1.386 175.066 176.300 0.254 0.000 1.010 369 R CA -0.731 55.435 56.100 0.110 0.000 0.896 369 R CB 1.042 31.399 30.300 0.095 0.000 1.211 369 R HN 0.035 nan 8.270 nan 0.000 0.456 370 N N 3.776 122.596 118.700 0.201 0.000 2.421 370 N HA 0.029 4.932 4.740 0.272 0.000 0.260 370 N C -1.416 174.223 175.510 0.216 0.000 1.173 370 N CA 0.123 53.293 53.050 0.200 0.000 0.960 370 N CB 0.004 38.571 38.487 0.134 0.000 1.273 370 N HN 0.392 nan 8.380 nan 0.000 0.497 371 Y N 1.816 122.144 120.300 0.046 0.000 2.528 371 Y HA 0.766 5.473 4.550 0.262 0.000 0.335 371 Y C -2.651 173.254 175.900 0.009 0.000 1.093 371 Y CA -3.451 54.662 58.100 0.022 0.000 1.134 371 Y CB -0.288 38.181 38.460 0.014 0.000 1.253 371 Y HN 0.277 nan 8.280 nan 0.000 0.478 372 P HA 0.042 nan 4.420 nan 0.000 0.264 372 P C 0.091 177.204 177.300 -0.311 0.000 1.183 372 P CA 0.317 63.330 63.100 -0.145 0.000 0.763 372 P CB 0.750 32.420 31.700 -0.051 0.000 0.807 373 N N 2.546 121.091 118.700 -0.258 0.000 2.094 373 N HA -0.213 4.690 4.740 0.272 0.000 0.191 373 N C 1.720 177.049 175.510 -0.302 0.000 1.023 373 N CA 1.895 54.768 53.050 -0.295 0.000 0.857 373 N CB -0.899 37.467 38.487 -0.202 0.000 1.013 373 N HN 0.455 nan 8.380 nan 0.000 0.426 374 A N 1.275 123.971 122.820 -0.206 0.000 1.972 374 A HA -0.139 4.344 4.320 0.272 0.000 0.219 374 A C 2.018 179.512 177.584 -0.150 0.000 1.169 374 A CA 1.256 53.191 52.037 -0.171 0.000 0.635 374 A CB -0.231 18.701 19.000 -0.113 0.000 0.810 374 A HN 0.198 nan 8.150 nan 0.000 0.446 375 E N 0.065 120.195 120.200 -0.117 0.000 2.107 375 E HA -0.139 4.374 4.350 0.272 0.000 0.191 375 E C 2.207 178.820 176.600 0.022 0.000 0.982 375 E CA 0.905 57.310 56.400 0.009 0.000 0.809 375 E CB -0.321 29.495 29.700 0.193 0.000 0.756 375 E HN 0.678 nan 8.360 nan 0.000 0.459 376 R N 0.586 120.970 120.500 -0.192 0.000 2.073 376 R HA -0.061 4.442 4.340 0.272 0.000 0.234 376 R C 2.524 178.661 176.300 -0.271 0.000 1.134 376 R CA 1.219 57.208 56.100 -0.185 0.000 0.952 376 R CB -0.565 29.495 30.300 -0.400 0.000 0.850 376 R HN -0.003 nan 8.270 nan 0.000 0.433 377 V N 1.868 121.504 119.914 -0.463 0.000 2.407 377 V HA -0.248 4.035 4.120 0.272 0.000 0.248 377 V C 2.468 178.515 176.094 -0.078 0.000 1.055 377 V CA 1.696 63.754 62.300 -0.403 0.000 1.049 377 V CB -0.537 31.049 31.823 -0.394 0.000 0.662 377 V HN 0.325 nan 8.190 nan 0.000 0.455 378 K N 0.234 120.595 120.400 -0.065 0.000 2.063 378 K HA -0.188 4.295 4.320 0.272 0.000 0.208 378 K C 2.109 178.754 176.600 0.075 0.000 1.048 378 K CA 1.861 58.152 56.287 0.008 0.000 0.928 378 K CB -0.249 32.242 32.500 -0.016 0.000 0.713 378 K HN 0.434 nan 8.250 nan 0.000 0.442 379 I N 0.994 121.604 120.570 0.067 0.000 2.127 379 I HA -0.285 4.049 4.170 0.272 0.000 0.241 379 I C 2.580 178.767 176.117 0.117 0.000 1.075 379 I CA 1.331 62.678 61.300 0.080 0.000 1.334 379 I CB -0.516 37.535 38.000 0.086 0.000 1.040 379 I HN 0.262 nan 8.210 nan 0.000 0.405 380 A N 0.065 122.982 122.820 0.161 0.000 1.908 380 A HA -0.299 4.184 4.320 0.272 0.000 0.218 380 A C 2.313 180.007 177.584 0.183 0.000 1.181 380 A CA 1.746 53.905 52.037 0.204 0.000 0.627 380 A CB -1.160 18.063 19.000 0.371 0.000 0.818 380 A HN 0.508 nan 8.150 nan 0.000 0.445 381 Y N 0.274 120.632 120.300 0.097 0.000 2.181 381 Y HA -0.069 4.642 4.550 0.269 0.000 0.288 381 Y C 2.726 178.688 175.900 0.104 0.000 1.146 381 Y CA 1.199 59.379 58.100 0.133 0.000 1.164 381 Y CB -0.358 38.163 38.460 0.102 0.000 0.982 381 Y HN 0.330 nan 8.280 nan 0.000 0.515 382 A N 0.106 123.067 122.820 0.233 0.000 1.902 382 A HA -0.184 4.299 4.320 0.272 0.000 0.217 382 A C 2.236 179.851 177.584 0.051 0.000 1.181 382 A CA 1.988 54.103 52.037 0.129 0.000 0.623 382 A CB -1.037 18.015 19.000 0.086 0.000 0.818 382 A HN 0.552 nan 8.150 nan 0.000 0.443 383 I N -0.481 120.114 120.570 0.042 0.000 2.202 383 I HA -0.235 4.098 4.170 0.272 0.000 0.242 383 I C 2.360 178.476 176.117 -0.001 0.000 1.091 383 I CA 1.083 62.387 61.300 0.006 0.000 1.368 383 I CB -0.363 37.645 38.000 0.014 0.000 1.058 383 I HN 0.278 nan 8.210 nan 0.000 0.410 384 L N -0.120 121.103 121.223 0.000 0.000 2.046 384 L HA -0.193 4.311 4.340 0.272 0.000 0.208 384 L C 2.676 179.548 176.870 0.004 0.000 1.077 384 L CA 1.204 56.047 54.840 0.006 0.000 0.747 384 L CB -0.632 41.432 42.059 0.009 0.000 0.896 384 L HN 0.165 nan 8.230 nan 0.000 0.432 385 S N 0.081 115.740 115.700 -0.069 0.000 2.382 385 S HA -0.123 4.511 4.470 0.272 0.000 0.228 385 S C 2.024 176.609 174.600 -0.025 0.000 1.027 385 S CA 1.257 59.412 58.200 -0.075 0.000 0.991 385 S CB -0.562 62.605 63.200 -0.055 0.000 0.823 385 S HN 0.616 nan 8.310 nan 0.000 0.469 386 G N 1.300 110.092 108.800 -0.013 0.000 2.422 386 G HA2 -0.060 4.063 3.960 0.272 0.000 0.218 386 G HA3 -0.060 4.063 3.960 0.272 0.000 0.218 386 G C 1.300 176.189 174.900 -0.017 0.000 1.140 386 G CA 0.348 45.440 45.100 -0.014 0.000 0.775 386 G HN 0.431 nan 8.290 nan 0.000 0.545 387 L N 0.683 121.897 121.223 -0.015 0.000 2.156 387 L HA 0.195 4.698 4.340 0.272 0.000 0.208 387 L C 2.300 179.170 176.870 0.000 0.000 1.095 387 L CA 0.688 55.522 54.840 -0.011 0.000 0.770 387 L CB -0.725 41.328 42.059 -0.009 0.000 0.914 387 L HN 0.421 nan 8.230 nan 0.000 0.439 388 E N 0.000 120.204 120.200 0.007 0.000 2.725 388 E HA 0.000 4.513 4.350 0.272 0.000 0.291 388 E CA 0.000 56.403 56.400 0.005 0.000 0.976 388 E CB 0.000 29.702 29.700 0.003 0.000 0.812 388 E HN 0.000 nan 8.360 nan 0.000 0.440