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 2i3o_1_C DATA FIRST_RESID 2 DATA SEQUENCE FRSRPNALSQ RSVIASSSEL ASLAGRDILK RGGNIFDAAL AVSAXLCVTQ DATA SEQUENCE NNLCGLGGDL FALIRDENGQ IXDLNGSGQA SRAVSIDYYE SXGLTKIPER DATA SEQUENCE GPYAAITVPG IAGSWDEIFR KFATXDIADI LEPAIRTASA GFPITQNYSD DATA SEQUENCE SIARSAPVIG QYRGWSSIFX PNGSVPVAGE ILKQPDLAES FRLXSEEGFR DATA SEQUENCE SFYDGSLADI IIAGLEGTGS PLSDRDLRVY RPLIGKPVFT DLDEFRIYET DATA SEQUENCE SPNSQGITVI EWIRGXESHG YDSRTXWEAK IEDIFETXEE AYDKRRKITD DATA SEQUENCE PSYXNXXXXX XXXXXXXGLP KRDHNDIGDT TYFSISDSEG RSVSIIQSNY DATA SEQUENCE XGFGSGIVPK GTGFVLQNRG SYFTLQRDHP NALXPGKRTF HTLAACXVEK DATA SEQUENCE EHDLYASLGS XGGDIQPQVQ XQILXEILKD NTDPQAILDK PRWTEPYTIY DATA SEQUENCE EAPGAVYVES EELYRNVSKQ ISGRKVVLRD VSQEFGTAQI TTLIRGDVVV DATA SEQUENCE GAADPRGDGI AIPYS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.800 175.800 0.001 0.000 0.967 2 F CA 0.000 58.001 58.000 0.002 0.000 1.383 2 F CB 0.000 39.002 39.000 0.003 0.000 1.145 3 R N 2.245 122.573 120.500 -0.286 0.000 2.168 3 R HA -0.166 4.174 4.340 -0.001 0.000 0.364 3 R C 0.874 176.740 176.300 -0.723 0.000 1.103 3 R CA 0.676 56.543 56.100 -0.388 0.000 0.832 3 R CB -1.597 28.528 30.300 -0.292 0.000 2.561 3 R HN 0.837 nan 8.270 nan 0.000 0.484 4 S N 2.838 118.296 115.700 -0.404 0.000 2.402 4 S HA -0.195 4.274 4.470 -0.001 0.000 0.233 4 S C 0.927 175.378 174.600 -0.248 0.000 1.030 4 S CA 1.249 59.285 58.200 -0.273 0.000 1.003 4 S CB -0.217 62.971 63.200 -0.020 0.000 0.813 4 S HN 0.912 nan 8.310 nan 0.000 0.477 5 R N 0.260 120.637 120.500 -0.205 0.000 2.690 5 R HA 0.446 4.786 4.340 -0.001 0.000 0.269 5 R C -3.815 172.410 176.300 -0.126 0.000 1.037 5 R CA -1.818 54.197 56.100 -0.142 0.000 0.877 5 R CB -0.285 29.970 30.300 -0.074 0.000 1.255 5 R HN 0.052 nan 8.270 nan 0.000 0.467 6 P HA 0.181 nan 4.420 nan 0.000 0.274 6 P C -0.784 176.480 177.300 -0.061 0.000 1.237 6 P CA -0.380 62.671 63.100 -0.081 0.000 0.793 6 P CB 0.661 32.321 31.700 -0.067 0.000 0.977 7 N N -0.391 118.276 118.700 -0.056 0.000 2.453 7 N HA 0.319 5.058 4.740 -0.001 0.000 0.253 7 N C -0.001 175.486 175.510 -0.039 0.000 1.252 7 N CA -0.031 52.992 53.050 -0.045 0.000 0.917 7 N CB 0.137 38.596 38.487 -0.046 0.000 1.117 7 N HN 0.465 nan 8.380 nan 0.000 0.442 8 A N 1.384 124.185 122.820 -0.032 0.000 2.274 8 A HA 0.615 4.934 4.320 -0.001 0.000 0.309 8 A C -0.915 176.651 177.584 -0.029 0.000 1.226 8 A CA -0.435 51.585 52.037 -0.027 0.000 0.853 8 A CB 0.025 19.013 19.000 -0.019 0.000 1.146 8 A HN 0.496 nan 8.150 nan 0.000 0.518 9 L N 1.423 122.627 121.223 -0.032 0.000 2.354 9 L HA 0.832 5.171 4.340 -0.001 0.000 0.269 9 L C 0.294 177.141 176.870 -0.038 0.000 1.005 9 L CA -0.092 54.727 54.840 -0.035 0.000 0.819 9 L CB 2.240 44.277 42.059 -0.037 0.000 1.311 9 L HN 0.691 nan 8.230 nan 0.000 0.423 10 S N -0.360 115.316 115.700 -0.041 0.000 2.543 10 S HA 0.289 4.759 4.470 -0.001 0.000 0.274 10 S C -0.175 174.393 174.600 -0.052 0.000 1.149 10 S CA -0.629 57.540 58.200 -0.052 0.000 0.866 10 S CB 1.494 64.666 63.200 -0.048 0.000 1.111 10 S HN 0.659 nan 8.310 nan 0.000 0.457 11 Q N 2.416 122.177 119.800 -0.065 0.000 2.444 11 Q HA 0.180 4.519 4.340 -0.001 0.000 0.206 11 Q C 1.135 177.100 176.000 -0.057 0.000 0.948 11 Q CA 0.434 56.203 55.803 -0.057 0.000 0.946 11 Q CB 0.074 28.776 28.738 -0.060 0.000 1.027 11 Q HN 0.505 nan 8.270 nan 0.000 0.513 12 R N 0.960 121.420 120.500 -0.068 0.000 2.411 12 R HA 0.167 4.506 4.340 -0.001 0.000 0.176 12 R C 0.039 176.325 176.300 -0.024 0.000 1.072 12 R CA 1.352 57.419 56.100 -0.054 0.000 1.132 12 R CB 0.696 30.943 30.300 -0.089 0.000 1.203 12 R HN 0.293 nan 8.270 nan 0.000 0.537 13 S N -1.412 114.283 115.700 -0.007 0.000 2.587 13 S HA 0.680 5.149 4.470 -0.001 0.000 0.269 13 S C -1.413 173.200 174.600 0.022 0.000 1.154 13 S CA -0.868 57.339 58.200 0.011 0.000 0.824 13 S CB 1.948 65.169 63.200 0.035 0.000 1.118 13 S HN -0.091 nan 8.310 nan 0.000 0.462 14 V N 1.323 121.241 119.914 0.007 0.000 2.888 14 V HA 0.583 4.702 4.120 -0.001 0.000 0.309 14 V C -1.058 175.037 176.094 0.002 0.000 1.114 14 V CA -0.639 61.666 62.300 0.008 0.000 0.940 14 V CB 1.797 33.617 31.823 -0.004 0.000 1.021 14 V HN 0.942 nan 8.190 nan 0.000 0.426 15 I N 3.092 123.660 120.570 -0.002 0.000 2.406 15 I HA 0.791 4.961 4.170 -0.001 0.000 0.290 15 I C 0.051 176.164 176.117 -0.005 0.000 0.999 15 I CA -0.581 60.712 61.300 -0.011 0.000 1.124 15 I CB 1.934 39.900 38.000 -0.056 0.000 1.289 15 I HN 0.723 nan 8.210 nan 0.000 0.441 16 A N 5.020 127.855 122.820 0.024 0.000 2.340 16 A HA 0.778 5.097 4.320 -0.001 0.000 0.297 16 A C -0.326 177.291 177.584 0.055 0.000 1.195 16 A CA -0.399 51.658 52.037 0.034 0.000 0.769 16 A CB 1.131 20.163 19.000 0.055 0.000 1.163 16 A HN 0.705 nan 8.150 nan 0.000 0.472 17 S N 0.633 116.344 115.700 0.018 0.000 2.704 17 S HA 0.616 5.086 4.470 -0.001 0.000 0.296 17 S C 0.705 175.324 174.600 0.031 0.000 1.138 17 S CA 0.219 58.435 58.200 0.026 0.000 0.875 17 S CB 1.279 64.413 63.200 -0.110 0.000 1.151 17 S HN 1.496 nan 8.310 nan 0.000 0.500 18 S N -0.093 115.636 115.700 0.049 0.000 2.650 18 S HA 0.263 4.732 4.470 -0.001 0.000 0.219 18 S C 0.441 175.054 174.600 0.021 0.000 0.960 18 S CA 0.186 58.417 58.200 0.052 0.000 0.925 18 S CB -0.596 62.651 63.200 0.079 0.000 0.775 18 S HN 0.970 nan 8.310 nan 0.000 0.525 19 S N 0.384 116.070 115.700 -0.023 0.000 2.672 19 S HA 0.348 4.817 4.470 -0.001 0.000 0.291 19 S C 0.344 174.896 174.600 -0.080 0.000 1.145 19 S CA -0.639 57.528 58.200 -0.055 0.000 1.013 19 S CB 1.738 64.880 63.200 -0.096 0.000 1.017 19 S HN 0.416 nan 8.310 nan 0.000 0.487 20 E N 4.110 124.273 120.200 -0.062 0.000 2.118 20 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 20 E C 1.310 177.852 176.600 -0.097 0.000 0.992 20 E CA 1.409 57.771 56.400 -0.064 0.000 0.804 20 E CB -0.110 29.567 29.700 -0.038 0.000 0.741 20 E HN 0.845 nan 8.360 nan 0.000 0.458 21 L N 0.187 121.334 121.223 -0.128 0.000 2.056 21 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 21 L C 2.680 179.442 176.870 -0.181 0.000 1.078 21 L CA 1.029 55.773 54.840 -0.160 0.000 0.749 21 L CB -0.543 41.379 42.059 -0.228 0.000 0.901 21 L HN 0.245 nan 8.230 nan 0.000 0.433 22 A N -0.574 122.127 122.820 -0.199 0.000 1.898 22 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 22 A C 2.512 179.958 177.584 -0.231 0.000 1.181 22 A CA 1.965 53.863 52.037 -0.231 0.000 0.620 22 A CB -0.563 18.290 19.000 -0.244 0.000 0.819 22 A HN 0.356 nan 8.150 nan 0.000 0.442 23 S N -0.066 115.524 115.700 -0.185 0.000 2.368 23 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 23 S C 1.828 176.344 174.600 -0.140 0.000 1.030 23 S CA 1.445 59.550 58.200 -0.158 0.000 0.999 23 S CB -0.458 62.682 63.200 -0.101 0.000 0.844 23 S HN 0.503 nan 8.310 nan 0.000 0.459 24 L N 1.058 122.207 121.223 -0.124 0.000 2.046 24 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 24 L C 2.792 179.581 176.870 -0.134 0.000 1.077 24 L CA 1.170 55.945 54.840 -0.109 0.000 0.747 24 L CB -0.703 41.301 42.059 -0.091 0.000 0.896 24 L HN 0.327 nan 8.230 nan 0.000 0.432 25 A N 0.327 123.052 122.820 -0.159 0.000 1.908 25 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 25 A C 2.399 179.873 177.584 -0.184 0.000 1.181 25 A CA 1.799 53.734 52.037 -0.170 0.000 0.627 25 A CB -1.260 17.624 19.000 -0.194 0.000 0.818 25 A HN 0.455 nan 8.150 nan 0.000 0.445 26 G N -0.575 108.104 108.800 -0.202 0.000 2.418 26 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.217 26 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.217 26 G C 1.729 176.501 174.900 -0.213 0.000 1.158 26 G CA 1.114 46.091 45.100 -0.205 0.000 0.771 26 G HN 0.600 nan 8.290 nan 0.000 0.545 27 R N 0.325 120.706 120.500 -0.198 0.000 2.081 27 R HA -0.080 4.259 4.340 -0.001 0.000 0.235 27 R C 1.997 178.094 176.300 -0.338 0.000 1.131 27 R CA 1.712 57.660 56.100 -0.253 0.000 0.960 27 R CB -0.276 29.952 30.300 -0.120 0.000 0.856 27 R HN 0.187 nan 8.270 nan 0.000 0.436 28 D N 0.566 120.833 120.400 -0.221 0.000 2.144 28 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 28 D C 1.886 178.057 176.300 -0.215 0.000 0.984 28 D CA 0.930 54.814 54.000 -0.193 0.000 0.834 28 D CB -0.043 40.678 40.800 -0.133 0.000 0.955 28 D HN 0.240 nan 8.370 nan 0.000 0.465 29 I N 0.916 121.360 120.570 -0.211 0.000 2.179 29 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 29 I C 2.543 178.523 176.117 -0.230 0.000 1.088 29 I CA 0.754 61.947 61.300 -0.178 0.000 1.357 29 I CB -0.967 36.945 38.000 -0.147 0.000 1.051 29 I HN 0.065 nan 8.210 nan 0.000 0.409 30 L N 0.892 121.898 121.223 -0.363 0.000 2.046 30 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 30 L C 2.970 179.509 176.870 -0.551 0.000 1.077 30 L CA 1.949 56.498 54.840 -0.485 0.000 0.747 30 L CB -1.055 40.553 42.059 -0.752 0.000 0.896 30 L HN 0.253 nan 8.230 nan 0.000 0.432 31 K N 0.707 120.714 120.400 -0.654 0.000 2.209 31 K HA -0.136 4.184 4.320 -0.001 0.000 0.204 31 K C 2.053 178.590 176.600 -0.105 0.000 1.048 31 K CA 1.338 57.446 56.287 -0.299 0.000 0.940 31 K CB -0.728 31.660 32.500 -0.187 0.000 0.729 31 K HN 0.403 nan 8.250 nan 0.000 0.451 32 R N -1.493 118.932 120.500 -0.126 0.000 2.310 32 R HA 0.184 4.524 4.340 -0.001 0.000 0.202 32 R C 1.127 177.402 176.300 -0.042 0.000 0.933 32 R CA 0.493 56.554 56.100 -0.065 0.000 1.054 32 R CB 0.299 30.560 30.300 -0.065 0.000 0.985 32 R HN 0.614 nan 8.270 nan 0.000 0.489 33 G N -0.153 108.619 108.800 -0.047 0.000 2.179 33 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.220 33 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.220 33 G C 0.391 175.277 174.900 -0.023 0.000 0.990 33 G CA -0.375 44.715 45.100 -0.017 0.000 0.646 33 G HN 0.521 nan 8.290 nan 0.000 0.517 34 G N 0.197 108.967 108.800 -0.050 0.000 2.572 34 G HA2 0.554 4.513 3.960 -0.001 0.000 0.261 34 G HA3 0.554 4.513 3.960 -0.001 0.000 0.261 34 G C 0.342 175.210 174.900 -0.052 0.000 1.197 34 G CA 0.357 45.436 45.100 -0.035 0.000 0.870 34 G HN 0.960 nan 8.290 nan 0.000 0.548 35 N N -1.417 117.260 118.700 -0.038 0.000 2.476 35 N HA 0.227 4.966 4.740 -0.001 0.000 0.287 35 N C 1.499 176.893 175.510 -0.192 0.000 1.262 35 N CA -0.342 52.645 53.050 -0.104 0.000 0.980 35 N CB 0.600 39.043 38.487 -0.074 0.000 1.163 35 N HN 0.541 nan 8.380 nan 0.000 0.592 36 I N -4.315 116.026 120.570 -0.383 0.000 2.756 36 I HA 0.006 4.175 4.170 -0.001 0.000 0.262 36 I C 0.581 176.500 176.117 -0.330 0.000 1.225 36 I CA 1.023 62.093 61.300 -0.383 0.000 1.472 36 I CB -0.428 37.304 38.000 -0.447 0.000 1.094 36 I HN 0.187 nan 8.210 nan 0.000 0.454 37 F N 1.746 121.682 119.950 -0.023 0.000 2.234 37 F HA -0.013 4.514 4.527 -0.001 0.000 0.296 37 F C 2.249 178.062 175.800 0.021 0.000 1.089 37 F CA 0.724 58.712 58.000 -0.018 0.000 1.343 37 F CB -0.912 38.090 39.000 0.002 0.000 1.040 37 F HN 0.087 nan 8.300 nan 0.000 0.498 38 D N 0.435 120.925 120.400 0.151 0.000 2.117 38 D HA -0.128 4.511 4.640 -0.001 0.000 0.197 38 D C 2.379 178.692 176.300 0.022 0.000 0.987 38 D CA 1.466 55.528 54.000 0.103 0.000 0.829 38 D CB -0.351 40.483 40.800 0.056 0.000 0.961 38 D HN 0.250 nan 8.370 nan 0.000 0.460 39 A N 1.412 124.210 122.820 -0.037 0.000 1.902 39 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 39 A C 2.376 179.909 177.584 -0.085 0.000 1.181 39 A CA 2.113 54.093 52.037 -0.095 0.000 0.623 39 A CB -0.687 18.235 19.000 -0.131 0.000 0.818 39 A HN 0.232 nan 8.150 nan 0.000 0.443 40 A N -0.211 122.618 122.820 0.016 0.000 1.908 40 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 40 A C 2.188 179.805 177.584 0.057 0.000 1.181 40 A CA 1.632 53.761 52.037 0.152 0.000 0.627 40 A CB -0.638 18.532 19.000 0.284 0.000 0.818 40 A HN 0.487 nan 8.150 nan 0.000 0.445 41 L N -1.012 120.204 121.223 -0.012 0.000 2.056 41 L HA -0.183 4.156 4.340 -0.001 0.000 0.207 41 L C 3.117 179.801 176.870 -0.310 0.000 1.078 41 L CA 1.050 55.766 54.840 -0.206 0.000 0.749 41 L CB -0.551 41.445 42.059 -0.105 0.000 0.901 41 L HN 0.445 nan 8.230 nan 0.000 0.433 42 A N -0.450 122.246 122.820 -0.206 0.000 1.933 42 A HA -0.140 4.179 4.320 -0.001 0.000 0.218 42 A C 2.324 179.732 177.584 -0.295 0.000 1.175 42 A CA 1.697 53.592 52.037 -0.236 0.000 0.628 42 A CB -0.745 18.146 19.000 -0.182 0.000 0.814 42 A HN 0.198 nan 8.150 nan 0.000 0.444 43 V N -0.657 119.048 119.914 -0.349 0.000 2.307 43 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 43 V C 2.803 178.612 176.094 -0.476 0.000 1.045 43 V CA 2.254 64.244 62.300 -0.516 0.000 1.024 43 V CB -0.707 30.593 31.823 -0.871 0.000 0.651 43 V HN 0.653 nan 8.190 nan 0.000 0.449 44 S N -0.509 114.994 115.700 -0.328 0.000 2.370 44 S HA -0.058 4.411 4.470 -0.001 0.000 0.226 44 S C 1.312 176.013 174.600 0.168 0.000 1.033 44 S CA 0.979 59.241 58.200 0.103 0.000 1.011 44 S CB -0.366 63.104 63.200 0.450 0.000 0.852 44 S HN 0.645 nan 8.310 nan 0.000 0.457 48 C N 0.172 119.615 119.300 0.239 0.000 2.522 48 C HA 0.104 4.564 4.460 -0.001 0.000 0.271 48 C C 2.258 177.471 174.990 0.372 0.000 1.425 48 C CA 0.597 59.827 59.018 0.353 0.000 1.751 48 C CB -0.273 27.804 27.740 0.562 0.000 1.775 48 C HN 0.375 nan 8.230 nan 0.000 0.557 49 V N 0.191 120.247 119.914 0.236 0.000 2.911 49 V HA -0.011 4.108 4.120 -0.001 0.000 0.237 49 V C 2.443 178.622 176.094 0.140 0.000 1.156 49 V CA 1.994 64.427 62.300 0.222 0.000 1.180 49 V CB -0.569 31.288 31.823 0.057 0.000 0.932 49 V HN 0.573 nan 8.190 nan 0.000 0.483 50 T N -3.105 111.378 114.554 -0.117 0.000 3.065 50 T HA 0.067 4.416 4.350 -0.001 0.000 0.252 50 T C 1.095 175.824 174.700 0.049 0.000 1.099 50 T CA 0.400 62.278 62.100 -0.370 0.000 1.063 50 T CB 0.192 68.666 68.868 -0.657 0.000 0.948 50 T HN 0.306 nan 8.240 nan 0.000 0.506 51 Q N 1.748 121.641 119.800 0.156 0.000 2.106 51 Q HA 0.201 4.541 4.340 -0.001 0.000 0.273 51 Q C 0.182 176.284 176.000 0.170 0.000 0.853 51 Q CA -0.125 55.797 55.803 0.198 0.000 1.118 51 Q CB 0.501 29.299 28.738 0.100 0.000 1.240 51 Q HN 0.688 nan 8.270 nan 0.000 0.445 52 N N 0.248 119.118 118.700 0.284 0.000 2.575 52 N HA -0.114 4.625 4.740 -0.001 0.000 0.192 52 N C 0.711 176.115 175.510 -0.177 0.000 1.200 52 N CA 0.380 53.550 53.050 0.200 0.000 0.897 52 N CB -0.178 38.564 38.487 0.426 0.000 0.990 52 N HN 0.182 nan 8.380 nan 0.000 0.449 53 N N 0.494 118.913 118.700 -0.469 0.000 2.412 53 N HA -0.020 4.719 4.740 -0.001 0.000 0.184 53 N C 0.741 175.855 175.510 -0.661 0.000 1.101 53 N CA 0.270 52.513 53.050 -1.345 0.000 0.881 53 N CB -0.047 37.700 38.487 -1.233 0.000 0.969 53 N HN 0.369 nan 8.380 nan 0.000 0.459 54 L N -0.707 120.346 121.223 -0.283 0.000 3.039 54 L HA 0.378 4.717 4.340 -0.001 0.000 0.269 54 L C 0.260 177.116 176.870 -0.023 0.000 1.169 54 L CA -0.359 54.408 54.840 -0.123 0.000 0.986 54 L CB 0.490 42.521 42.059 -0.046 0.000 1.377 54 L HN 0.338 nan 8.230 nan 0.000 0.575 55 C N -2.452 116.850 119.300 0.003 0.000 3.263 55 C HA 0.933 5.392 4.460 -0.001 0.000 0.369 55 C C -0.058 174.993 174.990 0.101 0.000 1.634 55 C CA -0.142 58.914 59.018 0.063 0.000 1.143 55 C CB 1.112 28.909 27.740 0.094 0.000 1.910 55 C HN 0.385 nan 8.230 nan 0.000 0.425 56 G N -0.701 108.154 108.800 0.092 0.000 2.336 56 G HA2 0.379 4.338 3.960 -0.001 0.000 0.300 56 G HA3 0.379 4.338 3.960 -0.001 0.000 0.300 56 G C -0.367 174.485 174.900 -0.081 0.000 1.375 56 G CA -0.307 44.861 45.100 0.113 0.000 0.885 56 G HN 1.315 nan 8.290 nan 0.000 0.599 57 L N 0.437 121.547 121.223 -0.188 0.000 2.265 57 L HA 0.057 4.396 4.340 -0.001 0.000 0.215 57 L C 2.536 178.914 176.870 -0.821 0.000 1.117 57 L CA 1.670 56.123 54.840 -0.645 0.000 0.782 57 L CB -0.201 41.351 42.059 -0.845 0.000 0.914 57 L HN 0.718 nan 8.230 nan 0.000 0.441 58 G N -0.727 107.813 108.800 -0.432 0.000 3.141 58 G HA2 0.301 4.260 3.960 -0.001 0.000 0.218 58 G HA3 0.301 4.260 3.960 -0.001 0.000 0.218 58 G C 0.547 175.416 174.900 -0.053 0.000 1.170 58 G CA 0.367 45.407 45.100 -0.101 0.000 0.769 58 G HN 0.392 nan 8.290 nan 0.000 0.546 59 G N -0.670 108.046 108.800 -0.140 0.000 2.938 59 G HA2 0.542 4.502 3.960 -0.001 0.000 0.258 59 G HA3 0.542 4.502 3.960 -0.001 0.000 0.258 59 G C -1.308 173.490 174.900 -0.169 0.000 1.356 59 G CA -0.522 44.529 45.100 -0.081 0.000 1.052 59 G HN 0.029 nan 8.290 nan 0.000 0.550 60 D N -1.058 119.293 120.400 -0.081 0.000 2.442 60 D HA 0.671 5.310 4.640 -0.001 0.000 0.254 60 D C -0.596 175.616 176.300 -0.146 0.000 1.069 60 D CA -0.178 53.737 54.000 -0.141 0.000 1.017 60 D CB 2.313 43.102 40.800 -0.019 0.000 1.172 60 D HN 0.311 nan 8.370 nan 0.000 0.561 61 L N -0.157 120.912 121.223 -0.256 0.000 2.506 61 L HA 0.580 4.920 4.340 -0.001 0.000 0.257 61 L C -1.875 174.796 176.870 -0.331 0.000 0.964 61 L CA -0.573 54.159 54.840 -0.181 0.000 0.836 61 L CB 1.690 43.640 42.059 -0.181 0.000 1.384 61 L HN 0.248 nan 8.230 nan 0.000 0.410 62 F N 2.596 122.454 119.950 -0.153 0.000 2.599 62 F HA 0.918 5.445 4.527 -0.001 0.000 0.311 62 F C -0.052 175.682 175.800 -0.110 0.000 1.076 62 F CA -0.078 57.830 58.000 -0.152 0.000 0.937 62 F CB 2.434 41.317 39.000 -0.194 0.000 1.282 62 F HN 0.619 nan 8.300 nan 0.000 0.460 63 A N 2.583 125.462 122.820 0.099 0.000 2.605 63 A HA 0.783 5.102 4.320 -0.001 0.000 0.294 63 A C -2.272 175.319 177.584 0.011 0.000 1.062 63 A CA -0.631 51.415 52.037 0.015 0.000 0.682 63 A CB 1.380 20.349 19.000 -0.051 0.000 1.278 63 A HN 0.680 nan 8.150 nan 0.000 0.410 64 L N 1.853 123.065 121.223 -0.018 0.000 2.333 64 L HA 0.626 4.965 4.340 -0.001 0.000 0.280 64 L C -1.013 175.807 176.870 -0.084 0.000 1.004 64 L CA -0.396 54.422 54.840 -0.036 0.000 0.820 64 L CB 1.618 43.666 42.059 -0.019 0.000 1.247 64 L HN 0.612 nan 8.230 nan 0.000 0.416 65 I N 3.757 124.250 120.570 -0.128 0.000 2.447 65 I HA 0.426 4.595 4.170 -0.001 0.000 0.287 65 I C -0.318 175.681 176.117 -0.197 0.000 1.023 65 I CA -0.522 60.641 61.300 -0.229 0.000 1.083 65 I CB 2.136 39.822 38.000 -0.523 0.000 1.245 65 I HN 0.563 nan 8.210 nan 0.000 0.434 66 R N 5.024 125.468 120.500 -0.094 0.000 2.295 66 R HA 0.327 4.666 4.340 -0.001 0.000 0.324 66 R C -0.869 175.484 176.300 0.089 0.000 0.968 66 R CA -0.579 55.499 56.100 -0.035 0.000 0.837 66 R CB 1.148 31.427 30.300 -0.035 0.000 1.133 66 R HN 0.708 nan 8.270 nan 0.000 0.450 67 D N 1.991 122.451 120.400 0.100 0.000 2.451 67 D HA -0.057 4.582 4.640 -0.001 0.000 0.259 67 D C 0.795 177.197 176.300 0.169 0.000 1.201 67 D CA -0.460 53.677 54.000 0.228 0.000 1.028 67 D CB 0.537 41.474 40.800 0.227 0.000 1.095 67 D HN 0.630 nan 8.370 nan 0.000 0.539 68 E N -0.723 119.584 120.200 0.178 0.000 2.333 68 E HA -0.226 4.123 4.350 -0.001 0.000 0.198 68 E C 0.429 177.072 176.600 0.072 0.000 1.007 68 E CA 0.764 57.229 56.400 0.107 0.000 0.845 68 E CB -0.436 29.324 29.700 0.101 0.000 0.766 68 E HN 0.301 nan 8.360 nan 0.000 0.507 69 N N 0.248 118.990 118.700 0.069 0.000 2.280 69 N HA 0.072 4.812 4.740 -0.001 0.000 0.192 69 N C 0.921 176.448 175.510 0.028 0.000 1.109 69 N CA 0.797 53.871 53.050 0.040 0.000 0.855 69 N CB 1.301 39.806 38.487 0.031 0.000 0.974 69 N HN 0.443 nan 8.380 nan 0.000 0.482 70 G N 0.591 109.412 108.800 0.034 0.000 2.176 70 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.253 70 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.253 70 G C -0.012 174.879 174.900 -0.015 0.000 0.979 70 G CA -0.226 44.882 45.100 0.014 0.000 0.641 70 G HN 0.220 nan 8.290 nan 0.000 0.530 71 Q N 0.336 120.137 119.800 0.002 0.000 2.293 71 Q HA 0.585 4.924 4.340 -0.001 0.000 0.263 71 Q C 0.941 176.924 176.000 -0.028 0.000 1.002 71 Q CA 0.393 56.191 55.803 -0.008 0.000 0.910 71 Q CB 0.997 29.746 28.738 0.019 0.000 1.185 71 Q HN 0.624 nan 8.270 nan 0.000 0.401 75 L N 4.196 125.430 121.223 0.019 0.000 2.262 75 L HA 0.525 4.864 4.340 -0.001 0.000 0.288 75 L C -0.678 176.129 176.870 -0.105 0.000 1.035 75 L CA -0.436 54.385 54.840 -0.032 0.000 0.820 75 L CB 1.030 43.071 42.059 -0.030 0.000 1.204 75 L HN 0.307 nan 8.230 nan 0.000 0.424 76 N N 3.650 122.242 118.700 -0.179 0.000 2.500 76 N HA 0.342 5.081 4.740 -0.001 0.000 0.236 76 N C 0.293 175.480 175.510 -0.539 0.000 1.022 76 N CA -0.080 52.690 53.050 -0.465 0.000 0.935 76 N CB 1.353 39.736 38.487 -0.174 0.000 1.147 76 N HN 0.766 nan 8.380 nan 0.000 0.512 77 G N 1.581 109.921 108.800 -0.766 0.000 3.949 77 G HA2 0.074 4.033 3.960 -0.001 0.000 0.295 77 G HA3 0.074 4.033 3.960 -0.001 0.000 0.295 77 G C -0.079 174.552 174.900 -0.449 0.000 1.286 77 G CA -0.409 44.438 45.100 -0.422 0.000 1.171 77 G HN 0.528 nan 8.290 nan 0.000 0.586 78 S N -0.097 115.298 115.700 -0.509 0.000 2.480 78 S HA 0.693 5.162 4.470 -0.001 0.000 0.286 78 S C 0.572 175.163 174.600 -0.015 0.000 1.180 78 S CA -0.383 57.664 58.200 -0.255 0.000 1.075 78 S CB 2.084 65.193 63.200 -0.151 0.000 0.996 78 S HN 0.340 nan 8.310 nan 0.000 0.487 79 G N 2.402 111.141 108.800 -0.102 0.000 2.503 79 G HA2 0.449 4.409 3.960 -0.001 0.000 0.257 79 G HA3 0.449 4.409 3.960 -0.001 0.000 0.257 79 G C 0.051 175.008 174.900 0.095 0.000 1.214 79 G CA -0.637 44.388 45.100 -0.125 0.000 0.839 79 G HN 0.868 nan 8.290 nan 0.000 0.559 80 Q N 0.513 120.417 119.800 0.174 0.000 2.256 80 Q HA 0.597 4.936 4.340 -0.001 0.000 0.232 80 Q C 0.029 176.134 176.000 0.174 0.000 0.965 80 Q CA -0.525 55.394 55.803 0.194 0.000 0.908 80 Q CB 1.235 30.088 28.738 0.192 0.000 1.209 80 Q HN 0.600 nan 8.270 nan 0.000 0.489 81 A N 1.569 124.504 122.820 0.193 0.000 2.425 81 A HA 0.270 4.589 4.320 -0.001 0.000 0.242 81 A C 0.342 177.964 177.584 0.064 0.000 1.077 81 A CA 0.191 52.308 52.037 0.133 0.000 0.781 81 A CB 0.099 19.115 19.000 0.027 0.000 1.020 81 A HN 0.841 nan 8.150 nan 0.000 0.494 82 S N -0.024 115.696 115.700 0.033 0.000 2.563 82 S HA 0.066 4.535 4.470 -0.001 0.000 0.284 82 S C 1.241 175.821 174.600 -0.033 0.000 1.331 82 S CA -0.386 57.815 58.200 0.002 0.000 1.047 82 S CB 0.262 63.442 63.200 -0.034 0.000 0.859 82 S HN 0.605 nan 8.310 nan 0.000 0.514 83 R N 2.889 123.379 120.500 -0.017 0.000 2.235 83 R HA 0.067 4.406 4.340 -0.001 0.000 0.213 83 R C 1.979 178.240 176.300 -0.065 0.000 1.059 83 R CA 1.114 57.201 56.100 -0.022 0.000 0.997 83 R CB -1.290 29.013 30.300 0.005 0.000 0.884 83 R HN 0.714 nan 8.270 nan 0.000 0.462 84 A N 0.855 123.613 122.820 -0.104 0.000 2.208 84 A HA 0.049 4.369 4.320 -0.001 0.000 0.209 84 A C 1.128 178.476 177.584 -0.392 0.000 1.161 84 A CA 0.253 52.189 52.037 -0.169 0.000 0.782 84 A CB -0.034 18.886 19.000 -0.132 0.000 0.816 84 A HN 0.081 nan 8.150 nan 0.000 0.477 85 V N -2.395 117.270 119.914 -0.415 0.000 2.975 85 V HA 0.898 5.017 4.120 -0.001 0.000 0.318 85 V C -0.299 175.662 176.094 -0.222 0.000 1.077 85 V CA -0.028 61.904 62.300 -0.613 0.000 1.000 85 V CB 1.404 32.939 31.823 -0.480 0.000 1.066 85 V HN 0.866 nan 8.190 nan 0.000 0.452 86 S N 1.554 117.219 115.700 -0.059 0.000 2.656 86 S HA 0.467 4.936 4.470 -0.001 0.000 0.265 86 S C 0.293 175.008 174.600 0.192 0.000 1.132 86 S CA -0.301 57.924 58.200 0.041 0.000 0.819 86 S CB 0.780 63.997 63.200 0.029 0.000 1.119 86 S HN 0.704 nan 8.310 nan 0.000 0.476 87 I N 1.225 121.870 120.570 0.126 0.000 2.315 87 I HA -0.128 4.041 4.170 -0.001 0.000 0.248 87 I C 1.676 177.886 176.117 0.155 0.000 1.117 87 I CA 1.411 62.802 61.300 0.152 0.000 1.404 87 I CB -0.434 37.608 38.000 0.069 0.000 1.071 87 I HN 0.642 nan 8.210 nan 0.000 0.419 88 D N 0.154 120.619 120.400 0.108 0.000 2.144 88 D HA -0.240 4.399 4.640 -0.001 0.000 0.199 88 D C 1.893 178.234 176.300 0.068 0.000 0.984 88 D CA 1.254 55.297 54.000 0.072 0.000 0.834 88 D CB -0.378 40.454 40.800 0.053 0.000 0.955 88 D HN 0.367 nan 8.370 nan 0.000 0.465 89 Y N 0.442 120.703 120.300 -0.065 0.000 2.151 89 Y HA -0.333 4.216 4.550 -0.001 0.000 0.284 89 Y C 1.960 177.678 175.900 -0.303 0.000 1.166 89 Y CA 1.680 59.661 58.100 -0.198 0.000 1.163 89 Y CB -0.455 37.845 38.460 -0.266 0.000 0.974 89 Y HN -0.029 nan 8.280 nan 0.000 0.511 90 Y N 0.267 120.580 120.300 0.022 0.000 2.243 90 Y HA -0.087 4.462 4.550 -0.001 0.000 0.293 90 Y C 2.398 178.229 175.900 -0.115 0.000 1.124 90 Y CA 1.591 59.635 58.100 -0.094 0.000 1.159 90 Y CB -0.437 38.029 38.460 0.011 0.000 1.008 90 Y HN 0.159 nan 8.280 nan 0.000 0.527 91 E N -0.214 120.030 120.200 0.073 0.000 2.110 91 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 91 E C 1.398 177.971 176.600 -0.044 0.000 0.988 91 E CA 0.834 57.244 56.400 0.016 0.000 0.804 91 E CB -0.184 29.530 29.700 0.023 0.000 0.745 91 E HN 0.168 nan 8.360 nan 0.000 0.458 95 L N 1.388 122.613 121.223 0.002 0.000 2.325 95 L HA 0.555 4.895 4.340 -0.001 0.000 0.278 95 L C 1.514 178.396 176.870 0.020 0.000 1.023 95 L CA -0.394 54.463 54.840 0.027 0.000 0.811 95 L CB 2.123 44.236 42.059 0.090 0.000 1.249 95 L HN 0.175 nan 8.230 nan 0.000 0.431 96 T N -2.157 112.387 114.554 -0.016 0.000 3.054 96 T HA 0.183 4.532 4.350 -0.001 0.000 0.255 96 T C 0.238 174.885 174.700 -0.089 0.000 1.035 96 T CA -0.161 61.914 62.100 -0.042 0.000 0.941 96 T CB 0.174 69.015 68.868 -0.044 0.000 1.026 96 T HN 0.461 nan 8.240 nan 0.000 0.533 97 K N 0.853 121.195 120.400 -0.096 0.000 2.498 97 K HA 0.553 4.872 4.320 -0.001 0.000 0.254 97 K C -1.331 175.159 176.600 -0.183 0.000 0.933 97 K CA -1.009 55.188 56.287 -0.149 0.000 0.806 97 K CB 2.095 34.527 32.500 -0.114 0.000 1.301 97 K HN 0.139 nan 8.250 nan 0.000 0.432 98 I N 4.911 125.312 120.570 -0.282 0.000 2.556 98 I HA 0.140 4.309 4.170 -0.001 0.000 0.284 98 I C -1.917 174.162 176.117 -0.064 0.000 1.114 98 I CA -1.936 59.163 61.300 -0.334 0.000 1.418 98 I CB 0.817 38.606 38.000 -0.351 0.000 1.394 98 I HN 0.465 nan 8.210 nan 0.000 0.552 99 P HA 0.035 nan 4.420 nan 0.000 0.269 99 P C 0.027 177.389 177.300 0.103 0.000 1.215 99 P CA -0.058 63.111 63.100 0.115 0.000 0.780 99 P CB 0.571 32.402 31.700 0.218 0.000 0.898 100 E N 0.944 121.192 120.200 0.080 0.000 2.250 100 E HA 0.001 4.350 4.350 -0.001 0.000 0.192 100 E C 0.391 177.031 176.600 0.066 0.000 0.986 100 E CA 0.667 57.110 56.400 0.072 0.000 0.849 100 E CB 0.199 29.919 29.700 0.032 0.000 0.797 100 E HN 0.346 nan 8.360 nan 0.000 0.482 101 R N -0.226 120.318 120.500 0.073 0.000 2.912 101 R HA 0.602 4.941 4.340 -0.001 0.000 0.262 101 R C 0.271 176.615 176.300 0.072 0.000 1.057 101 R CA -0.088 56.042 56.100 0.051 0.000 0.981 101 R CB 1.320 31.665 30.300 0.075 0.000 1.201 101 R HN 0.186 nan 8.270 nan 0.000 0.484 102 G N 0.913 109.677 108.800 -0.061 0.000 2.655 102 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.680 102 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.680 102 G C -1.985 172.817 174.900 -0.162 0.000 1.302 102 G CA -0.377 44.671 45.100 -0.085 0.000 0.872 102 G HN 0.395 nan 8.290 nan 0.000 0.540 103 P HA -0.065 nan 4.420 nan 0.000 0.222 103 P C 0.818 177.924 177.300 -0.324 0.000 1.147 103 P CA 1.608 64.488 63.100 -0.367 0.000 0.790 103 P CB -0.043 31.333 31.700 -0.539 0.000 0.780 104 Y N -0.756 119.642 120.300 0.164 0.000 2.468 104 Y HA 0.429 4.978 4.550 -0.001 0.000 0.268 104 Y C 2.358 178.442 175.900 0.307 0.000 1.177 104 Y CA -0.012 58.252 58.100 0.274 0.000 1.265 104 Y CB -0.671 37.971 38.460 0.303 0.000 1.103 104 Y HN 0.011 nan 8.280 nan 0.000 0.522 105 A N -0.227 122.742 122.820 0.249 0.000 2.108 105 A HA 0.541 4.860 4.320 -0.001 0.000 0.206 105 A C 1.488 179.172 177.584 0.166 0.000 1.212 105 A CA 0.393 52.552 52.037 0.203 0.000 0.843 105 A CB -0.285 18.795 19.000 0.133 0.000 0.902 105 A HN 0.140 nan 8.150 nan 0.000 0.477 106 A N 1.123 124.009 122.820 0.111 0.000 3.056 106 A HA 0.517 4.836 4.320 -0.001 0.000 0.274 106 A C 0.794 178.448 177.584 0.118 0.000 1.661 106 A CA -0.136 51.958 52.037 0.094 0.000 1.363 106 A CB -1.306 17.717 19.000 0.037 0.000 1.139 106 A HN 0.826 nan 8.150 nan 0.000 0.598 107 I N -0.865 119.802 120.570 0.162 0.000 4.025 107 I HA 0.238 4.407 4.170 -0.001 0.000 0.336 107 I C 0.425 176.630 176.117 0.146 0.000 1.390 107 I CA 0.064 61.459 61.300 0.157 0.000 1.099 107 I CB 0.243 38.372 38.000 0.215 0.000 1.049 107 I HN 0.301 nan 8.210 nan 0.000 0.394 108 T N -0.776 113.864 114.554 0.143 0.000 2.863 108 T HA 0.612 4.962 4.350 -0.001 0.000 0.285 108 T C -0.146 174.602 174.700 0.078 0.000 1.009 108 T CA -0.587 61.590 62.100 0.130 0.000 0.989 108 T CB 2.289 71.243 68.868 0.145 0.000 1.004 108 T HN -0.042 nan 8.240 nan 0.000 0.455 109 V N 4.295 124.240 119.914 0.051 0.000 2.655 109 V HA 0.223 4.343 4.120 -0.001 0.000 0.300 109 V C -2.032 173.993 176.094 -0.114 0.000 1.044 109 V CA -1.275 61.034 62.300 0.015 0.000 1.095 109 V CB 0.209 32.043 31.823 0.018 0.000 0.952 109 V HN 0.801 nan 8.190 nan 0.000 0.485 110 P HA 0.136 nan 4.420 nan 0.000 0.266 110 P C 0.725 177.756 177.300 -0.449 0.000 1.215 110 P CA 0.348 63.331 63.100 -0.195 0.000 0.763 110 P CB 0.749 32.372 31.700 -0.128 0.000 0.806 111 G N 2.830 111.303 108.800 -0.544 0.000 2.986 111 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.213 111 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.213 111 G C 1.235 175.883 174.900 -0.419 0.000 1.156 111 G CA -0.045 44.620 45.100 -0.726 0.000 0.763 111 G HN 0.478 nan 8.290 nan 0.000 0.547 112 I N 1.075 121.308 120.570 -0.561 0.000 2.179 112 I HA -0.144 4.025 4.170 -0.001 0.000 0.242 112 I C 2.957 178.443 176.117 -1.051 0.000 1.088 112 I CA 1.488 62.321 61.300 -0.777 0.000 1.357 112 I CB 0.098 37.580 38.000 -0.864 0.000 1.051 112 I HN 0.206 nan 8.210 nan 0.000 0.409 113 A N 0.463 122.683 122.820 -1.000 0.000 1.940 113 A HA -0.166 4.154 4.320 -0.001 0.000 0.219 113 A C 2.334 179.871 177.584 -0.078 0.000 1.176 113 A CA 1.795 53.429 52.037 -0.671 0.000 0.631 113 A CB -1.601 16.902 19.000 -0.828 0.000 0.814 113 A HN 0.551 nan 8.150 nan 0.000 0.446 114 G N -0.217 108.690 108.800 0.178 0.000 2.422 114 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.218 114 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.218 114 G C 1.925 176.828 174.900 0.005 0.000 1.140 114 G CA 1.644 46.845 45.100 0.168 0.000 0.775 114 G HN 0.839 nan 8.290 nan 0.000 0.545 115 S N -0.471 115.177 115.700 -0.086 0.000 2.387 115 S HA -0.105 4.364 4.470 -0.001 0.000 0.226 115 S C 2.024 176.634 174.600 0.017 0.000 1.026 115 S CA 1.002 59.151 58.200 -0.085 0.000 0.972 115 S CB -0.457 62.647 63.200 -0.160 0.000 0.814 115 S HN 0.435 nan 8.310 nan 0.000 0.477 116 W N 2.523 123.672 121.300 -0.252 0.000 2.363 116 W HA 0.057 4.716 4.660 -0.001 0.000 0.296 116 W C 2.190 178.449 176.519 -0.433 0.000 1.212 116 W CA 0.587 57.622 57.345 -0.518 0.000 1.260 116 W CB -1.427 27.369 29.460 -1.107 0.000 1.131 116 W HN 0.484 nan 8.180 nan 0.000 0.530 117 D N 0.145 120.561 120.400 0.027 0.000 2.104 117 D HA -0.207 4.432 4.640 -0.001 0.000 0.194 117 D C 1.880 178.318 176.300 0.231 0.000 0.994 117 D CA 1.937 56.091 54.000 0.256 0.000 0.830 117 D CB -0.048 40.905 40.800 0.256 0.000 0.959 117 D HN -0.118 nan 8.370 nan 0.000 0.452 118 E N 0.017 120.289 120.200 0.119 0.000 2.077 118 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 118 E C 2.516 179.189 176.600 0.122 0.000 0.989 118 E CA 0.568 57.016 56.400 0.079 0.000 0.800 118 E CB -0.308 29.402 29.700 0.017 0.000 0.746 118 E HN 0.511 nan 8.360 nan 0.000 0.452 119 I N 0.325 121.003 120.570 0.181 0.000 2.226 119 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 119 I C 2.371 178.660 176.117 0.287 0.000 1.100 119 I CA 0.908 62.374 61.300 0.277 0.000 1.374 119 I CB -0.306 37.831 38.000 0.228 0.000 1.057 119 I HN -0.004 nan 8.210 nan 0.000 0.413 120 F N 1.981 122.017 119.950 0.143 0.000 2.069 120 F HA -0.222 4.305 4.527 -0.001 0.000 0.298 120 F C 2.731 178.609 175.800 0.129 0.000 1.113 120 F CA 1.731 59.847 58.000 0.194 0.000 1.214 120 F CB -0.302 38.913 39.000 0.358 0.000 0.978 120 F HN -0.161 nan 8.300 nan 0.000 0.474 121 R N -0.249 120.352 120.500 0.169 0.000 2.096 121 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 121 R C 1.961 178.158 176.300 -0.172 0.000 1.127 121 R CA 1.530 57.624 56.100 -0.009 0.000 0.968 121 R CB -0.220 30.131 30.300 0.085 0.000 0.861 121 R HN 0.156 nan 8.270 nan 0.000 0.440 122 K N -1.125 119.131 120.400 -0.240 0.000 2.211 122 K HA 0.067 4.386 4.320 -0.001 0.000 0.201 122 K C 0.998 177.117 176.600 -0.802 0.000 1.052 122 K CA 1.029 56.970 56.287 -0.576 0.000 0.973 122 K CB 0.347 32.349 32.500 -0.830 0.000 0.766 122 K HN 0.061 nan 8.250 nan 0.000 0.466 123 F N -0.854 118.974 119.950 -0.202 0.000 2.778 123 F HA 0.426 4.952 4.527 -0.001 0.000 0.314 123 F C 0.742 176.511 175.800 -0.051 0.000 1.073 123 F CA -0.678 57.183 58.000 -0.230 0.000 1.218 123 F CB -0.184 38.466 39.000 -0.584 0.000 1.037 123 F HN -0.235 nan 8.300 nan 0.000 0.594 124 A N 0.669 123.508 122.820 0.031 0.000 2.406 124 A HA 0.581 4.900 4.320 -0.001 0.000 0.243 124 A C 0.365 177.867 177.584 -0.138 0.000 1.082 124 A CA 0.473 52.475 52.037 -0.058 0.000 0.786 124 A CB 0.036 18.860 19.000 -0.295 0.000 1.029 124 A HN 0.184 nan 8.150 nan 0.000 0.495 128 I N 1.363 121.979 120.570 0.076 0.000 2.335 128 I HA -0.267 3.902 4.170 -0.001 0.000 0.251 128 I C 1.954 177.984 176.117 -0.146 0.000 1.129 128 I CA 1.821 62.991 61.300 -0.217 0.000 1.402 128 I CB 0.224 37.818 38.000 -0.678 0.000 1.069 128 I HN 0.540 nan 8.210 nan 0.000 0.424 129 A N 0.166 122.933 122.820 -0.089 0.000 1.933 129 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 129 A C 1.939 179.495 177.584 -0.046 0.000 1.175 129 A CA 2.035 54.032 52.037 -0.067 0.000 0.628 129 A CB -0.587 18.387 19.000 -0.042 0.000 0.814 129 A HN 0.489 nan 8.150 nan 0.000 0.444 130 D N -0.218 120.170 120.400 -0.020 0.000 2.194 130 D HA -0.027 4.612 4.640 -0.001 0.000 0.204 130 D C 1.862 178.141 176.300 -0.034 0.000 0.964 130 D CA 0.843 54.830 54.000 -0.022 0.000 0.846 130 D CB -0.202 40.596 40.800 -0.003 0.000 0.962 130 D HN 0.513 nan 8.370 nan 0.000 0.490 131 I N 0.620 121.184 120.570 -0.011 0.000 2.315 131 I HA -0.176 3.994 4.170 -0.001 0.000 0.248 131 I C 2.084 178.150 176.117 -0.086 0.000 1.117 131 I CA 0.761 62.050 61.300 -0.020 0.000 1.404 131 I CB 0.064 38.108 38.000 0.073 0.000 1.071 131 I HN -0.066 nan 8.210 nan 0.000 0.419 132 L N -0.030 121.139 121.223 -0.090 0.000 2.567 132 L HA -0.000 4.339 4.340 -0.001 0.000 0.225 132 L C 2.404 179.182 176.870 -0.155 0.000 1.119 132 L CA 0.115 54.877 54.840 -0.129 0.000 0.871 132 L CB -0.408 41.624 42.059 -0.046 0.000 1.036 132 L HN 0.238 nan 8.230 nan 0.000 0.459 133 E N 1.735 121.868 120.200 -0.112 0.000 2.097 133 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 133 E C -0.568 175.954 176.600 -0.129 0.000 1.000 133 E CA 1.695 58.036 56.400 -0.099 0.000 0.804 133 E CB -0.791 28.866 29.700 -0.072 0.000 0.740 133 E HN 0.303 nan 8.360 nan 0.000 0.454 134 P HA -0.095 nan 4.420 nan 0.000 0.215 134 P C 1.235 178.405 177.300 -0.217 0.000 1.157 134 P CA 2.280 65.280 63.100 -0.166 0.000 0.868 134 P CB -0.260 31.335 31.700 -0.175 0.000 0.788 135 A N -0.688 121.935 122.820 -0.328 0.000 1.902 135 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 135 A C 2.208 179.557 177.584 -0.392 0.000 1.181 135 A CA 1.497 53.238 52.037 -0.493 0.000 0.623 135 A CB -1.645 16.766 19.000 -0.982 0.000 0.818 135 A HN 0.097 nan 8.150 nan 0.000 0.443 136 I N -1.026 119.365 120.570 -0.298 0.000 2.179 136 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 136 I C 2.738 178.825 176.117 -0.051 0.000 1.088 136 I CA 1.793 63.032 61.300 -0.102 0.000 1.357 136 I CB -0.371 37.609 38.000 -0.034 0.000 1.051 136 I HN 0.382 nan 8.210 nan 0.000 0.409 137 R N 0.699 121.158 120.500 -0.069 0.000 2.073 137 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 137 R C 2.261 178.549 176.300 -0.018 0.000 1.134 137 R CA 2.200 58.277 56.100 -0.039 0.000 0.952 137 R CB -0.328 29.942 30.300 -0.050 0.000 0.850 137 R HN 0.268 nan 8.270 nan 0.000 0.433 138 T N 0.509 115.038 114.554 -0.041 0.000 2.833 138 T HA -0.066 4.283 4.350 -0.001 0.000 0.269 138 T C 1.768 176.528 174.700 0.100 0.000 1.054 138 T CA 1.215 63.321 62.100 0.011 0.000 1.135 138 T CB -0.174 68.648 68.868 -0.076 0.000 0.869 138 T HN 0.451 nan 8.240 nan 0.000 0.466 139 A N 1.865 124.724 122.820 0.065 0.000 1.897 139 A HA -0.052 4.267 4.320 -0.001 0.000 0.215 139 A C 2.590 180.230 177.584 0.094 0.000 1.181 139 A CA 1.857 53.972 52.037 0.130 0.000 0.620 139 A CB -0.691 18.403 19.000 0.157 0.000 0.821 139 A HN 0.588 nan 8.150 nan 0.000 0.443 140 S N -0.092 115.644 115.700 0.060 0.000 2.377 140 S HA 0.198 4.667 4.470 -0.001 0.000 0.223 140 S C 2.106 176.720 174.600 0.023 0.000 1.030 140 S CA 1.016 59.239 58.200 0.038 0.000 0.970 140 S CB -0.581 62.637 63.200 0.030 0.000 0.830 140 S HN 0.785 nan 8.310 nan 0.000 0.473 141 A N 1.708 124.543 122.820 0.025 0.000 1.970 141 A HA 0.518 4.837 4.320 -0.001 0.000 0.216 141 A C 1.504 179.100 177.584 0.021 0.000 1.170 141 A CA 0.830 52.878 52.037 0.017 0.000 0.645 141 A CB -1.308 17.702 19.000 0.016 0.000 0.816 141 A HN 1.668 nan 8.150 nan 0.000 0.447 142 G N -1.829 107.007 108.800 0.061 0.000 2.746 142 G HA2 0.219 4.179 3.960 -0.001 0.000 0.685 142 G HA3 0.219 4.179 3.960 -0.001 0.000 0.685 142 G C -0.416 174.564 174.900 0.133 0.000 1.350 142 G CA -0.306 44.822 45.100 0.046 0.000 0.837 142 G HN 1.783 nan 8.290 nan 0.000 0.564 143 F N -2.178 117.736 119.950 -0.059 0.000 2.631 143 F HA 0.805 5.331 4.527 -0.001 0.000 0.308 143 F C -2.979 172.779 175.800 -0.070 0.000 1.097 143 F CA -2.826 55.135 58.000 -0.065 0.000 0.952 143 F CB 1.432 40.386 39.000 -0.078 0.000 1.307 143 F HN 0.465 nan 8.300 nan 0.000 0.450 144 P HA 0.311 nan 4.420 nan 0.000 0.282 144 P C -0.101 177.197 177.300 -0.003 0.000 1.274 144 P CA -0.250 62.815 63.100 -0.058 0.000 0.770 144 P CB 0.743 32.454 31.700 0.018 0.000 0.867 145 I N 0.666 121.146 120.570 -0.148 0.000 2.779 145 I HA 0.362 4.531 4.170 -0.001 0.000 0.285 145 I C 0.551 176.734 176.117 0.109 0.000 1.134 145 I CA -0.442 60.838 61.300 -0.033 0.000 1.398 145 I CB 0.666 38.606 38.000 -0.099 0.000 1.404 145 I HN 0.251 nan 8.210 nan 0.000 0.587 146 T N 1.157 115.825 114.554 0.189 0.000 2.824 146 T HA 0.152 4.501 4.350 -0.001 0.000 0.277 146 T C 0.697 175.511 174.700 0.190 0.000 0.975 146 T CA -0.226 61.977 62.100 0.173 0.000 0.966 146 T CB 1.476 70.449 68.868 0.175 0.000 1.054 146 T HN 0.789 nan 8.240 nan 0.000 0.533 147 Q N 0.519 120.406 119.800 0.144 0.000 2.119 147 Q HA -0.079 4.260 4.340 -0.001 0.000 0.201 147 Q C 1.988 178.077 176.000 0.148 0.000 0.972 147 Q CA 2.020 57.901 55.803 0.131 0.000 0.847 147 Q CB -0.782 28.014 28.738 0.096 0.000 0.903 147 Q HN 0.811 nan 8.270 nan 0.000 0.433 148 N N -1.423 117.368 118.700 0.152 0.000 2.120 148 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 148 N C 1.442 177.053 175.510 0.168 0.000 1.024 148 N CA 1.052 54.184 53.050 0.137 0.000 0.852 148 N CB -0.221 38.340 38.487 0.122 0.000 1.003 148 N HN 0.282 nan 8.380 nan 0.000 0.424 149 Y N 1.413 121.786 120.300 0.122 0.000 2.163 149 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 149 Y C 2.848 178.858 175.900 0.184 0.000 1.136 149 Y CA 1.448 59.644 58.100 0.160 0.000 1.147 149 Y CB -0.436 38.154 38.460 0.216 0.000 0.987 149 Y HN -0.058 nan 8.280 nan 0.000 0.509 150 S N -0.090 115.823 115.700 0.356 0.000 2.370 150 S HA -0.227 4.242 4.470 -0.001 0.000 0.226 150 S C 1.736 176.436 174.600 0.167 0.000 1.033 150 S CA 1.979 60.333 58.200 0.257 0.000 1.011 150 S CB -0.572 62.743 63.200 0.191 0.000 0.852 150 S HN 0.586 nan 8.310 nan 0.000 0.457 151 D N 0.737 121.217 120.400 0.133 0.000 2.144 151 D HA -0.021 4.619 4.640 -0.001 0.000 0.199 151 D C 2.250 178.605 176.300 0.090 0.000 0.984 151 D CA 1.080 55.139 54.000 0.099 0.000 0.834 151 D CB -0.610 40.238 40.800 0.080 0.000 0.955 151 D HN 0.392 nan 8.370 nan 0.000 0.465 152 S N 0.381 116.118 115.700 0.062 0.000 2.370 152 S HA -0.102 4.367 4.470 -0.001 0.000 0.226 152 S C 2.185 176.929 174.600 0.240 0.000 1.033 152 S CA 0.542 58.775 58.200 0.054 0.000 1.011 152 S CB -0.115 62.996 63.200 -0.148 0.000 0.852 152 S HN 0.286 nan 8.310 nan 0.000 0.457 153 I N 1.583 122.306 120.570 0.255 0.000 2.179 153 I HA -0.210 3.959 4.170 -0.001 0.000 0.242 153 I C 2.734 179.010 176.117 0.265 0.000 1.088 153 I CA 1.109 62.601 61.300 0.320 0.000 1.357 153 I CB -0.590 37.546 38.000 0.227 0.000 1.051 153 I HN 0.264 nan 8.210 nan 0.000 0.409 154 A N 0.955 123.883 122.820 0.179 0.000 1.908 154 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 154 A C 2.392 180.041 177.584 0.109 0.000 1.181 154 A CA 1.565 53.682 52.037 0.134 0.000 0.627 154 A CB -0.608 18.453 19.000 0.101 0.000 0.818 154 A HN 0.333 nan 8.150 nan 0.000 0.445 155 R N -0.436 120.122 120.500 0.097 0.000 2.189 155 R HA -0.011 4.328 4.340 -0.001 0.000 0.223 155 R C 2.074 178.395 176.300 0.035 0.000 1.092 155 R CA 1.295 57.428 56.100 0.056 0.000 0.989 155 R CB -0.183 30.141 30.300 0.039 0.000 0.876 155 R HN 0.503 nan 8.270 nan 0.000 0.457 156 S N 0.424 116.163 115.700 0.064 0.000 2.458 156 S HA 0.061 4.530 4.470 -0.001 0.000 0.223 156 S C 1.958 176.452 174.600 -0.178 0.000 1.019 156 S CA 0.553 58.708 58.200 -0.075 0.000 0.937 156 S CB 0.337 63.488 63.200 -0.082 0.000 0.788 156 S HN 0.397 nan 8.310 nan 0.000 0.511 157 A N 2.735 125.571 122.820 0.028 0.000 1.903 157 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 157 A C -0.211 177.370 177.584 -0.005 0.000 1.191 157 A CA 1.800 53.891 52.037 0.090 0.000 0.638 157 A CB -1.935 17.166 19.000 0.168 0.000 0.823 157 A HN 0.388 nan 8.150 nan 0.000 0.451 158 P HA -0.068 nan 4.420 nan 0.000 0.222 158 P C 1.297 178.567 177.300 -0.051 0.000 1.147 158 P CA 1.681 64.768 63.100 -0.022 0.000 0.790 158 P CB -0.064 31.630 31.700 -0.010 0.000 0.780 159 V N -3.822 116.037 119.914 -0.091 0.000 3.523 159 V HA 0.198 4.317 4.120 -0.001 0.000 0.255 159 V C 1.542 177.577 176.094 -0.098 0.000 1.226 159 V CA 0.589 62.837 62.300 -0.087 0.000 1.092 159 V CB -0.685 31.087 31.823 -0.086 0.000 0.817 159 V HN 0.138 nan 8.190 nan 0.000 0.458 160 I N -2.470 117.966 120.570 -0.223 0.000 4.390 160 I HA 0.593 4.763 4.170 -0.001 0.000 0.334 160 I C 1.703 177.727 176.117 -0.155 0.000 1.379 160 I CA 0.404 61.599 61.300 -0.176 0.000 1.197 160 I CB 0.168 37.862 38.000 -0.509 0.000 1.396 160 I HN 0.018 nan 8.210 nan 0.000 0.511 161 G N 2.276 111.010 108.800 -0.109 0.000 2.498 161 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.219 161 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.219 161 G C 1.510 176.472 174.900 0.103 0.000 1.119 161 G CA 0.995 46.188 45.100 0.154 0.000 0.766 161 G HN 0.633 nan 8.290 nan 0.000 0.552 162 Q N -0.278 119.473 119.800 -0.082 0.000 2.472 162 Q HA -0.009 4.330 4.340 -0.001 0.000 0.208 162 Q C -0.331 175.511 176.000 -0.263 0.000 0.958 162 Q CA 0.123 55.805 55.803 -0.202 0.000 0.932 162 Q CB -0.241 28.293 28.738 -0.340 0.000 1.007 162 Q HN 0.449 nan 8.270 nan 0.000 0.508 163 Y N 1.773 122.126 120.300 0.089 0.000 2.425 163 Y HA 0.268 4.817 4.550 -0.001 0.000 0.347 163 Y C 1.508 177.504 175.900 0.160 0.000 0.976 163 Y CA -0.712 57.451 58.100 0.105 0.000 1.190 163 Y CB 0.903 39.420 38.460 0.095 0.000 1.136 163 Y HN 0.025 nan 8.280 nan 0.000 0.517 164 R N 1.984 122.608 120.500 0.206 0.000 2.105 164 R HA -0.166 4.173 4.340 -0.001 0.000 0.239 164 R C 2.104 178.491 176.300 0.144 0.000 1.135 164 R CA 1.659 57.843 56.100 0.140 0.000 0.967 164 R CB -0.440 29.906 30.300 0.076 0.000 0.861 164 R HN 1.011 nan 8.270 nan 0.000 0.442 165 G N -0.453 108.452 108.800 0.175 0.000 2.432 165 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.219 165 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.219 165 G C 1.066 176.073 174.900 0.178 0.000 1.135 165 G CA 0.660 45.836 45.100 0.127 0.000 0.767 165 G HN 0.576 nan 8.290 nan 0.000 0.550 166 W N 1.820 123.187 121.300 0.111 0.000 2.526 166 W HA 0.018 4.678 4.660 -0.001 0.000 0.294 166 W C 2.985 179.591 176.519 0.144 0.000 1.181 166 W CA 1.849 59.295 57.345 0.169 0.000 1.373 166 W CB -0.214 29.336 29.460 0.151 0.000 1.112 166 W HN 0.203 nan 8.180 nan 0.000 0.545 167 S N 0.057 115.895 115.700 0.231 0.000 2.399 167 S HA -0.238 4.231 4.470 -0.001 0.000 0.231 167 S C 1.911 176.412 174.600 -0.166 0.000 1.022 167 S CA 1.644 59.829 58.200 -0.024 0.000 0.983 167 S CB -1.393 61.911 63.200 0.173 0.000 0.803 167 S HN 0.319 nan 8.310 nan 0.000 0.480 168 S N 1.555 117.193 115.700 -0.104 0.000 2.442 168 S HA 0.081 4.550 4.470 -0.001 0.000 0.236 168 S C 1.709 176.162 174.600 -0.245 0.000 1.007 168 S CA 0.919 59.039 58.200 -0.133 0.000 0.965 168 S CB -0.706 62.446 63.200 -0.079 0.000 0.773 168 S HN 0.622 nan 8.310 nan 0.000 0.504 169 I N -0.817 119.512 120.570 -0.401 0.000 2.685 169 I HA 0.233 4.402 4.170 -0.001 0.000 0.251 169 I C 0.571 176.178 176.117 -0.849 0.000 1.102 169 I CA 0.229 61.137 61.300 -0.654 0.000 1.442 169 I CB -0.048 37.403 38.000 -0.915 0.000 1.194 169 I HN 0.180 nan 8.210 nan 0.000 0.448 173 N N 0.872 119.537 118.700 -0.059 0.000 2.268 173 N HA 0.389 5.129 4.740 -0.001 0.000 0.204 173 N C 1.076 176.573 175.510 -0.023 0.000 1.124 173 N CA 0.606 53.633 53.050 -0.037 0.000 0.838 173 N CB 0.649 39.117 38.487 -0.031 0.000 0.994 173 N HN 0.416 nan 8.380 nan 0.000 0.489 174 G N 0.673 109.459 108.800 -0.023 0.000 2.179 174 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 174 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 174 G C 0.188 175.093 174.900 0.009 0.000 0.977 174 G CA 0.605 45.703 45.100 -0.004 0.000 0.641 174 G HN 0.505 nan 8.290 nan 0.000 0.533 175 S N -1.618 114.085 115.700 0.005 0.000 2.704 175 S HA 0.773 5.242 4.470 -0.001 0.000 0.296 175 S C -0.301 174.315 174.600 0.027 0.000 1.138 175 S CA -0.390 57.823 58.200 0.021 0.000 0.875 175 S CB 2.515 65.725 63.200 0.018 0.000 1.151 175 S HN 1.005 nan 8.310 nan 0.000 0.500 176 V N 2.851 122.794 119.914 0.048 0.000 2.439 176 V HA 0.298 4.418 4.120 -0.001 0.000 0.271 176 V C -2.191 173.939 176.094 0.059 0.000 1.040 176 V CA -1.193 61.147 62.300 0.067 0.000 1.002 176 V CB 0.067 31.944 31.823 0.089 0.000 1.000 176 V HN 0.734 nan 8.190 nan 0.000 0.477 177 P HA 0.131 nan 4.420 nan 0.000 0.265 177 P C -0.282 177.063 177.300 0.075 0.000 1.193 177 P CA 0.088 63.219 63.100 0.051 0.000 0.765 177 P CB 0.525 32.256 31.700 0.052 0.000 0.823 178 V N 0.389 120.334 119.914 0.052 0.000 3.036 178 V HA 0.712 4.831 4.120 -0.001 0.000 0.308 178 V C 0.299 176.430 176.094 0.062 0.000 1.070 178 V CA -1.306 61.030 62.300 0.060 0.000 1.056 178 V CB 0.531 32.379 31.823 0.042 0.000 1.084 178 V HN 0.642 nan 8.190 nan 0.000 0.471 179 A N 1.764 124.628 122.820 0.073 0.000 2.565 179 A HA 0.498 4.818 4.320 -0.001 0.000 0.237 179 A C 1.562 179.171 177.584 0.043 0.000 1.053 179 A CA 0.716 52.796 52.037 0.073 0.000 0.755 179 A CB -0.834 18.212 19.000 0.077 0.000 0.980 179 A HN 2.794 nan 8.150 nan 0.000 0.506 180 G N 1.389 110.207 108.800 0.030 0.000 2.258 180 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.233 180 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.233 180 G C 0.165 175.052 174.900 -0.021 0.000 1.006 180 G CA 0.341 45.447 45.100 0.010 0.000 0.620 180 G HN 0.874 nan 8.290 nan 0.000 0.511 181 E N 0.900 121.082 120.200 -0.029 0.000 2.398 181 E HA 0.331 4.680 4.350 -0.001 0.000 0.263 181 E C 0.369 176.893 176.600 -0.126 0.000 1.046 181 E CA -0.369 55.996 56.400 -0.058 0.000 0.908 181 E CB 0.744 30.419 29.700 -0.042 0.000 0.963 181 E HN 0.204 nan 8.360 nan 0.000 0.431 182 I N 3.873 124.363 120.570 -0.133 0.000 2.337 182 I HA 0.051 4.220 4.170 -0.001 0.000 0.291 182 I C -0.012 175.950 176.117 -0.258 0.000 1.046 182 I CA -0.350 60.832 61.300 -0.198 0.000 1.324 182 I CB -0.017 37.908 38.000 -0.124 0.000 1.409 182 I HN 0.351 nan 8.210 nan 0.000 0.494 183 L N 8.948 129.899 121.223 -0.454 0.000 2.257 183 L HA 0.358 4.697 4.340 -0.001 0.000 0.290 183 L C -0.096 176.580 176.870 -0.323 0.000 1.044 183 L CA 0.065 54.654 54.840 -0.418 0.000 0.810 183 L CB 0.246 41.964 42.059 -0.568 0.000 1.193 183 L HN 0.435 nan 8.230 nan 0.000 0.425 184 K N 4.702 124.988 120.400 -0.190 0.000 2.164 184 K HA 0.472 4.792 4.320 -0.001 0.000 0.258 184 K C -0.903 175.643 176.600 -0.091 0.000 0.951 184 K CA -0.533 55.692 56.287 -0.103 0.000 0.844 184 K CB 1.564 34.016 32.500 -0.081 0.000 1.099 184 K HN 0.572 nan 8.250 nan 0.000 0.435 185 Q N 2.761 122.552 119.800 -0.015 0.000 3.122 185 Q HA 0.142 4.482 4.340 -0.001 0.000 0.282 185 Q C -2.004 174.023 176.000 0.045 0.000 0.947 185 Q CA -1.648 54.156 55.803 0.002 0.000 0.812 185 Q CB 1.296 30.089 28.738 0.092 0.000 1.333 185 Q HN 0.379 nan 8.270 nan 0.000 0.430 186 P HA -0.203 nan 4.420 nan 0.000 0.215 186 P C 0.259 177.588 177.300 0.049 0.000 1.153 186 P CA 1.270 64.386 63.100 0.026 0.000 0.853 186 P CB 0.502 32.199 31.700 -0.004 0.000 0.788 187 D N -0.208 120.211 120.400 0.032 0.000 2.117 187 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 187 D C 2.057 178.424 176.300 0.112 0.000 0.982 187 D CA 0.690 54.716 54.000 0.044 0.000 0.828 187 D CB -0.924 39.877 40.800 0.003 0.000 0.967 187 D HN 0.064 nan 8.370 nan 0.000 0.464 188 L N 1.016 122.338 121.223 0.165 0.000 2.046 188 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 188 L C 2.102 179.194 176.870 0.369 0.000 1.077 188 L CA 1.659 56.674 54.840 0.292 0.000 0.747 188 L CB -0.818 41.456 42.059 0.358 0.000 0.896 188 L HN -0.027 nan 8.230 nan 0.000 0.432 189 A N -0.770 122.218 122.820 0.281 0.000 1.908 189 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 189 A C 2.263 179.989 177.584 0.237 0.000 1.181 189 A CA 1.772 53.969 52.037 0.266 0.000 0.627 189 A CB -0.712 18.374 19.000 0.143 0.000 0.818 189 A HN 0.540 nan 8.150 nan 0.000 0.445 190 E N 0.340 120.635 120.200 0.159 0.000 2.106 190 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 190 E C 2.136 178.810 176.600 0.124 0.000 0.984 190 E CA 1.615 58.083 56.400 0.114 0.000 0.806 190 E CB -0.371 29.369 29.700 0.068 0.000 0.750 190 E HN 0.474 nan 8.360 nan 0.000 0.458 191 S N -0.454 115.328 115.700 0.137 0.000 2.382 191 S HA -0.102 4.367 4.470 -0.001 0.000 0.228 191 S C 1.565 176.207 174.600 0.069 0.000 1.027 191 S CA 1.077 59.337 58.200 0.100 0.000 0.991 191 S CB -0.422 62.864 63.200 0.143 0.000 0.823 191 S HN 0.288 nan 8.310 nan 0.000 0.469 192 F N 1.776 121.821 119.950 0.158 0.000 2.206 192 F HA 0.045 4.571 4.527 -0.001 0.000 0.298 192 F C 2.447 178.282 175.800 0.058 0.000 1.090 192 F CA 0.857 58.936 58.000 0.132 0.000 1.323 192 F CB -0.268 38.802 39.000 0.116 0.000 1.028 192 F HN 0.039 nan 8.300 nan 0.000 0.492 193 R N -0.031 120.603 120.500 0.223 0.000 2.096 193 R HA -0.085 4.255 4.340 -0.001 0.000 0.235 193 R C 1.076 177.412 176.300 0.060 0.000 1.127 193 R CA 0.551 56.717 56.100 0.109 0.000 0.968 193 R CB -0.689 29.659 30.300 0.080 0.000 0.861 193 R HN 0.252 nan 8.270 nan 0.000 0.440 197 E N 0.868 121.026 120.200 -0.071 0.000 2.122 197 E HA 0.122 4.471 4.350 -0.001 0.000 0.190 197 E C 1.169 177.740 176.600 -0.047 0.000 0.977 197 E CA 0.912 57.283 56.400 -0.048 0.000 0.820 197 E CB 0.041 29.729 29.700 -0.019 0.000 0.770 197 E HN 0.570 nan 8.360 nan 0.000 0.462 198 E N -0.149 120.023 120.200 -0.046 0.000 2.489 198 E HA 0.202 4.552 4.350 -0.001 0.000 0.204 198 E C 0.105 176.684 176.600 -0.035 0.000 1.006 198 E CA 0.089 56.475 56.400 -0.024 0.000 0.936 198 E CB 1.366 31.069 29.700 0.005 0.000 1.002 198 E HN 0.194 nan 8.360 nan 0.000 0.488 199 G N 0.315 109.046 108.800 -0.116 0.000 2.650 199 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 199 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 199 G C -0.047 174.817 174.900 -0.060 0.000 1.205 199 G CA -0.754 44.247 45.100 -0.164 0.000 0.781 199 G HN 0.044 nan 8.290 nan 0.000 0.648 200 F N 0.661 120.639 119.950 0.047 0.000 2.120 200 F HA -0.069 4.457 4.527 -0.001 0.000 0.300 200 F C 2.815 178.751 175.800 0.227 0.000 1.095 200 F CA 1.993 60.085 58.000 0.154 0.000 1.249 200 F CB -0.254 38.863 39.000 0.195 0.000 0.995 200 F HN 0.520 nan 8.300 nan 0.000 0.480 201 R N 1.030 121.778 120.500 0.413 0.000 2.193 201 R HA -0.121 4.218 4.340 -0.001 0.000 0.229 201 R C 2.189 178.717 176.300 0.379 0.000 1.110 201 R CA 1.275 57.630 56.100 0.423 0.000 0.988 201 R CB -0.812 29.656 30.300 0.280 0.000 0.871 201 R HN 0.318 nan 8.270 nan 0.000 0.458 202 S N -0.873 114.973 115.700 0.243 0.000 2.465 202 S HA -0.185 4.284 4.470 -0.001 0.000 0.241 202 S C 1.789 176.467 174.600 0.129 0.000 1.000 202 S CA 0.871 59.166 58.200 0.157 0.000 0.964 202 S CB -0.714 62.538 63.200 0.087 0.000 0.763 202 S HN 0.468 nan 8.310 nan 0.000 0.512 203 F N 1.511 121.439 119.950 -0.037 0.000 2.269 203 F HA -0.048 4.478 4.527 -0.001 0.000 0.301 203 F C 1.496 177.053 175.800 -0.406 0.000 1.082 203 F CA 1.181 59.006 58.000 -0.292 0.000 1.360 203 F CB -0.080 38.588 39.000 -0.552 0.000 1.041 203 F HN 0.211 nan 8.300 nan 0.000 0.512 204 Y N -0.908 119.563 120.300 0.285 0.000 2.535 204 Y HA 0.133 4.683 4.550 -0.001 0.000 0.266 204 Y C 1.030 176.994 175.900 0.106 0.000 1.088 204 Y CA 0.303 58.525 58.100 0.203 0.000 1.285 204 Y CB 0.045 38.669 38.460 0.274 0.000 1.166 204 Y HN 0.155 nan 8.280 nan 0.000 0.525 205 D N -1.545 118.994 120.400 0.232 0.000 2.636 205 D HA 0.300 4.939 4.640 -0.001 0.000 0.270 205 D C 0.597 176.950 176.300 0.089 0.000 1.430 205 D CA 0.098 54.183 54.000 0.142 0.000 0.796 205 D CB -0.120 40.766 40.800 0.144 0.000 1.117 205 D HN 0.148 nan 8.370 nan 0.000 0.480 206 G N -0.562 108.278 108.800 0.067 0.000 3.257 206 G HA2 0.386 4.345 3.960 -0.001 0.000 0.205 206 G HA3 0.386 4.345 3.960 -0.001 0.000 0.205 206 G C 0.658 175.562 174.900 0.006 0.000 1.234 206 G CA -0.268 44.856 45.100 0.040 0.000 0.918 206 G HN -0.018 nan 8.290 nan 0.000 0.602 207 S N -0.462 115.239 115.700 0.002 0.000 2.359 207 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 207 S C 2.354 176.930 174.600 -0.040 0.000 1.035 207 S CA 1.467 59.659 58.200 -0.014 0.000 1.018 207 S CB -0.409 62.788 63.200 -0.006 0.000 0.876 207 S HN 0.368 nan 8.310 nan 0.000 0.448 208 L N 2.077 123.270 121.223 -0.050 0.000 2.042 208 L HA -0.051 4.288 4.340 -0.001 0.000 0.210 208 L C 2.375 179.124 176.870 -0.202 0.000 1.076 208 L CA 1.907 56.683 54.840 -0.106 0.000 0.749 208 L CB -1.266 40.737 42.059 -0.092 0.000 0.893 208 L HN 0.256 nan 8.230 nan 0.000 0.432 209 A N -0.771 121.932 122.820 -0.195 0.000 1.908 209 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 209 A C 2.002 179.508 177.584 -0.129 0.000 1.181 209 A CA 1.994 53.906 52.037 -0.208 0.000 0.627 209 A CB -0.864 18.085 19.000 -0.084 0.000 0.818 209 A HN 0.547 nan 8.150 nan 0.000 0.445 210 D N -0.080 120.274 120.400 -0.077 0.000 2.144 210 D HA -0.107 4.532 4.640 -0.001 0.000 0.199 210 D C 1.848 178.107 176.300 -0.068 0.000 0.984 210 D CA 1.128 55.095 54.000 -0.054 0.000 0.834 210 D CB -0.356 40.425 40.800 -0.032 0.000 0.955 210 D HN 0.541 nan 8.370 nan 0.000 0.465 211 I N 0.660 121.180 120.570 -0.083 0.000 2.226 211 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 211 I C 2.382 178.429 176.117 -0.117 0.000 1.100 211 I CA 0.662 61.909 61.300 -0.087 0.000 1.374 211 I CB -0.087 37.864 38.000 -0.082 0.000 1.057 211 I HN -0.047 nan 8.210 nan 0.000 0.413 212 I N 0.394 120.870 120.570 -0.157 0.000 2.142 212 I HA -0.304 3.865 4.170 -0.001 0.000 0.240 212 I C 2.404 178.450 176.117 -0.118 0.000 1.078 212 I CA 1.300 62.495 61.300 -0.175 0.000 1.343 212 I CB -0.290 37.569 38.000 -0.235 0.000 1.046 212 I HN 0.152 nan 8.210 nan 0.000 0.405 213 I N 1.067 121.583 120.570 -0.091 0.000 2.179 213 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 213 I C 2.847 178.937 176.117 -0.046 0.000 1.088 213 I CA 1.702 62.970 61.300 -0.053 0.000 1.357 213 I CB -1.642 36.338 38.000 -0.033 0.000 1.051 213 I HN 0.180 nan 8.210 nan 0.000 0.409 214 A N 0.851 123.641 122.820 -0.049 0.000 1.933 214 A HA -0.077 4.243 4.320 -0.001 0.000 0.218 214 A C 2.384 179.939 177.584 -0.047 0.000 1.175 214 A CA 1.673 53.686 52.037 -0.040 0.000 0.628 214 A CB -1.271 17.706 19.000 -0.038 0.000 0.814 214 A HN 0.447 nan 8.150 nan 0.000 0.444 215 G N -1.004 107.754 108.800 -0.069 0.000 2.679 215 G HA2 0.113 4.073 3.960 -0.001 0.000 0.212 215 G HA3 0.113 4.073 3.960 -0.001 0.000 0.212 215 G C 1.159 176.016 174.900 -0.072 0.000 1.137 215 G CA 0.605 45.657 45.100 -0.080 0.000 0.787 215 G HN 0.449 nan 8.290 nan 0.000 0.534 216 L N -0.261 120.927 121.223 -0.058 0.000 2.640 216 L HA 0.240 4.579 4.340 -0.001 0.000 0.230 216 L C 0.510 177.363 176.870 -0.027 0.000 1.123 216 L CA -0.201 54.611 54.840 -0.047 0.000 0.900 216 L CB 0.220 42.253 42.059 -0.043 0.000 1.146 216 L HN 0.159 nan 8.230 nan 0.000 0.484 217 E N 0.761 120.948 120.200 -0.021 0.000 2.480 217 E HA 0.136 4.485 4.350 -0.001 0.000 0.258 217 E C 1.113 177.712 176.600 -0.002 0.000 0.984 217 E CA 0.797 57.193 56.400 -0.008 0.000 0.930 217 E CB 0.366 30.061 29.700 -0.008 0.000 0.936 217 E HN 0.339 nan 8.360 nan 0.000 0.466 218 G N 2.697 111.502 108.800 0.007 0.000 2.241 218 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.244 218 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.244 218 G C 1.160 176.068 174.900 0.014 0.000 0.998 218 G CA 0.547 45.655 45.100 0.014 0.000 0.621 218 G HN 0.643 nan 8.290 nan 0.000 0.519 219 T N -1.655 112.897 114.554 -0.002 0.000 3.023 219 T HA 0.392 4.741 4.350 -0.001 0.000 0.266 219 T C 2.583 177.248 174.700 -0.059 0.000 1.093 219 T CA 1.969 64.055 62.100 -0.023 0.000 1.129 219 T CB 0.019 68.857 68.868 -0.050 0.000 0.899 219 T HN 2.308 nan 8.240 nan 0.000 0.491 220 G N 0.878 109.667 108.800 -0.017 0.000 2.175 220 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 220 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 220 G C 0.235 175.138 174.900 0.005 0.000 0.982 220 G CA 0.346 45.464 45.100 0.030 0.000 0.641 220 G HN 0.997 nan 8.290 nan 0.000 0.527 221 S N 1.385 117.051 115.700 -0.057 0.000 2.552 221 S HA 0.411 4.880 4.470 -0.001 0.000 0.289 221 S C 0.205 174.837 174.600 0.053 0.000 1.304 221 S CA 0.074 58.255 58.200 -0.032 0.000 1.063 221 S CB 1.110 64.287 63.200 -0.039 0.000 0.848 221 S HN 0.288 nan 8.310 nan 0.000 0.499 222 P HA 0.112 nan 4.420 nan 0.000 0.240 222 P C 0.062 177.369 177.300 0.012 0.000 1.190 222 P CA 0.125 63.250 63.100 0.041 0.000 0.781 222 P CB 0.006 31.672 31.700 -0.058 0.000 0.931 223 L N 1.361 122.598 121.223 0.024 0.000 2.559 223 L HA 0.047 4.386 4.340 -0.001 0.000 0.274 223 L C 1.182 178.069 176.870 0.028 0.000 1.205 223 L CA 0.209 55.068 54.840 0.032 0.000 0.907 223 L CB -0.039 42.046 42.059 0.044 0.000 1.153 223 L HN 0.128 nan 8.230 nan 0.000 0.490 224 S N 0.349 116.069 115.700 0.035 0.000 2.726 224 S HA 0.286 4.755 4.470 -0.001 0.000 0.308 224 S C 0.677 175.304 174.600 0.045 0.000 1.115 224 S CA -0.526 57.694 58.200 0.032 0.000 0.965 224 S CB 1.777 64.994 63.200 0.029 0.000 1.145 224 S HN 0.708 nan 8.310 nan 0.000 0.532 225 D N 0.730 121.152 120.400 0.037 0.000 2.144 225 D HA -0.167 4.472 4.640 -0.001 0.000 0.199 225 D C 2.122 178.464 176.300 0.069 0.000 0.984 225 D CA 1.639 55.667 54.000 0.046 0.000 0.834 225 D CB -0.847 39.972 40.800 0.032 0.000 0.955 225 D HN 0.660 nan 8.370 nan 0.000 0.465 226 R N 1.419 121.955 120.500 0.059 0.000 2.075 226 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 226 R C 1.987 178.339 176.300 0.086 0.000 1.126 226 R CA 1.817 57.956 56.100 0.064 0.000 0.963 226 R CB -1.556 28.772 30.300 0.046 0.000 0.858 226 R HN 0.236 nan 8.270 nan 0.000 0.435 227 D N 0.955 121.408 120.400 0.087 0.000 2.123 227 D HA -0.115 4.524 4.640 -0.001 0.000 0.196 227 D C 2.054 178.460 176.300 0.176 0.000 0.992 227 D CA 1.496 55.563 54.000 0.111 0.000 0.833 227 D CB -0.119 40.737 40.800 0.094 0.000 0.954 227 D HN 0.452 nan 8.370 nan 0.000 0.455 228 L N 0.353 121.698 121.223 0.203 0.000 2.027 228 L HA -0.106 4.234 4.340 -0.001 0.000 0.206 228 L C 2.681 179.761 176.870 0.351 0.000 1.074 228 L CA 1.015 56.069 54.840 0.357 0.000 0.745 228 L CB -0.333 41.902 42.059 0.292 0.000 0.898 228 L HN -0.069 nan 8.230 nan 0.000 0.433 229 R N 0.031 120.662 120.500 0.217 0.000 2.091 229 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 229 R C 2.135 178.487 176.300 0.087 0.000 1.136 229 R CA 1.747 57.939 56.100 0.154 0.000 0.959 229 R CB -0.504 29.859 30.300 0.105 0.000 0.856 229 R HN 0.415 nan 8.270 nan 0.000 0.437 230 V N -1.891 118.074 119.914 0.085 0.000 3.380 230 V HA -0.034 4.085 4.120 -0.001 0.000 0.268 230 V C 0.600 176.699 176.094 0.008 0.000 1.168 230 V CA 0.186 62.509 62.300 0.038 0.000 1.156 230 V CB -1.039 30.813 31.823 0.049 0.000 0.785 230 V HN 0.124 nan 8.190 nan 0.000 0.487 231 Y N 3.116 123.370 120.300 -0.076 0.000 2.526 231 Y HA 0.543 5.092 4.550 -0.001 0.000 0.330 231 Y C 0.273 176.014 175.900 -0.265 0.000 1.156 231 Y CA -0.630 57.373 58.100 -0.161 0.000 1.419 231 Y CB 0.288 38.624 38.460 -0.206 0.000 1.250 231 Y HN 0.217 nan 8.280 nan 0.000 0.540 232 R N 7.288 127.038 120.500 -1.250 0.000 2.548 232 R HA 0.308 4.647 4.340 -0.001 0.000 0.280 232 R C -2.963 172.723 176.300 -1.023 0.000 1.061 232 R CA -2.011 53.453 56.100 -1.060 0.000 0.915 232 R CB 1.817 31.837 30.300 -0.467 0.000 1.210 232 R HN 0.554 nan 8.270 nan 0.000 0.442 233 P HA 0.161 nan 4.420 nan 0.000 0.272 233 P C -0.312 176.830 177.300 -0.262 0.000 1.223 233 P CA -0.263 62.595 63.100 -0.403 0.000 0.784 233 P CB 0.929 32.481 31.700 -0.248 0.000 0.923 234 L N 3.001 124.120 121.223 -0.174 0.000 2.265 234 L HA 0.433 4.772 4.340 -0.001 0.000 0.288 234 L C 0.553 177.375 176.870 -0.080 0.000 1.058 234 L CA -0.534 54.242 54.840 -0.106 0.000 0.809 234 L CB 0.315 42.342 42.059 -0.054 0.000 1.179 234 L HN 0.240 nan 8.230 nan 0.000 0.429 235 I N 2.560 123.093 120.570 -0.062 0.000 2.404 235 I HA 0.716 4.885 4.170 -0.001 0.000 0.293 235 I C 0.530 176.640 176.117 -0.013 0.000 0.992 235 I CA -0.148 61.130 61.300 -0.037 0.000 1.149 235 I CB 1.856 39.829 38.000 -0.045 0.000 1.315 235 I HN 0.753 nan 8.210 nan 0.000 0.446 236 G N 5.287 114.092 108.800 0.008 0.000 2.588 236 G HA2 0.437 4.396 3.960 -0.001 0.000 0.281 236 G HA3 0.437 4.396 3.960 -0.001 0.000 0.281 236 G C -1.575 173.350 174.900 0.042 0.000 1.223 236 G CA -0.698 44.417 45.100 0.024 0.000 0.871 236 G HN 0.404 nan 8.290 nan 0.000 0.492 237 K N 1.340 121.779 120.400 0.065 0.000 2.118 237 K HA 0.524 4.843 4.320 -0.001 0.000 0.254 237 K C -2.380 174.300 176.600 0.133 0.000 0.961 237 K CA -1.490 54.856 56.287 0.098 0.000 0.876 237 K CB 2.307 34.882 32.500 0.126 0.000 1.077 237 K HN 0.298 nan 8.250 nan 0.000 0.440 238 P HA 0.046 nan 4.420 nan 0.000 0.276 238 P C -0.364 177.134 177.300 0.329 0.000 1.252 238 P CA -0.507 62.731 63.100 0.231 0.000 0.802 238 P CB 0.801 32.649 31.700 0.247 0.000 1.035 239 V N -0.789 119.264 119.914 0.232 0.000 2.863 239 V HA 0.790 4.910 4.120 -0.001 0.000 0.307 239 V C -0.071 176.163 176.094 0.234 0.000 1.061 239 V CA -0.381 61.989 62.300 0.118 0.000 1.024 239 V CB 0.290 32.115 31.823 0.003 0.000 1.049 239 V HN 0.708 nan 8.190 nan 0.000 0.471 240 F N -1.082 118.875 119.950 0.012 0.000 2.858 240 F HA 0.842 5.368 4.527 -0.001 0.000 0.319 240 F C -0.805 174.937 175.800 -0.096 0.000 1.166 240 F CA -0.478 57.459 58.000 -0.106 0.000 0.899 240 F CB 1.395 40.206 39.000 -0.314 0.000 1.332 240 F HN 0.772 nan 8.300 nan 0.000 0.461 241 T N 0.438 115.076 114.554 0.140 0.000 2.982 241 T HA 0.373 4.722 4.350 -0.001 0.000 0.321 241 T C -2.191 172.582 174.700 0.122 0.000 1.229 241 T CA -0.587 61.566 62.100 0.087 0.000 1.044 241 T CB 1.566 70.442 68.868 0.012 0.000 1.184 241 T HN 0.725 nan 8.240 nan 0.000 0.477 242 D N 2.656 123.129 120.400 0.122 0.000 2.177 242 D HA 0.489 5.128 4.640 -0.001 0.000 0.247 242 D C -0.722 175.620 176.300 0.070 0.000 1.063 242 D CA -0.285 53.763 54.000 0.081 0.000 0.867 242 D CB 2.012 42.860 40.800 0.080 0.000 1.168 242 D HN 0.296 nan 8.370 nan 0.000 0.445 243 L N 3.450 124.724 121.223 0.085 0.000 2.427 243 L HA 0.214 4.553 4.340 -0.001 0.000 0.264 243 L C -0.125 176.828 176.870 0.139 0.000 0.989 243 L CA -0.099 54.804 54.840 0.105 0.000 0.865 243 L CB 0.439 42.557 42.059 0.097 0.000 1.209 243 L HN 0.318 nan 8.230 nan 0.000 0.430 244 D N 1.774 122.220 120.400 0.075 0.000 3.685 244 D HA -0.283 4.357 4.640 -0.001 0.000 0.152 244 D C 0.574 176.830 176.300 -0.073 0.000 0.966 244 D CA 1.570 55.585 54.000 0.024 0.000 1.085 244 D CB -0.155 40.689 40.800 0.073 0.000 0.521 244 D HN 0.762 nan 8.370 nan 0.000 0.543 245 E N 1.518 121.579 120.200 -0.232 0.000 2.494 245 E HA 0.019 4.369 4.350 -0.001 0.000 0.193 245 E C 0.302 176.592 176.600 -0.517 0.000 1.074 245 E CA 0.287 56.444 56.400 -0.405 0.000 0.867 245 E CB -0.256 29.136 29.700 -0.514 0.000 0.924 245 E HN 0.306 nan 8.360 nan 0.000 0.502 246 F N 1.431 121.279 119.950 -0.169 0.000 2.425 246 F HA 0.446 4.972 4.527 -0.001 0.000 0.331 246 F C 0.658 176.371 175.800 -0.145 0.000 1.085 246 F CA -1.037 56.852 58.000 -0.184 0.000 1.028 246 F CB 1.465 40.349 39.000 -0.194 0.000 1.177 246 F HN -0.192 nan 8.300 nan 0.000 0.487 247 R N 3.025 123.557 120.500 0.053 0.000 2.451 247 R HA 0.638 4.978 4.340 -0.001 0.000 0.307 247 R C -1.894 174.296 176.300 -0.184 0.000 0.965 247 R CA -0.615 55.406 56.100 -0.131 0.000 0.865 247 R CB 0.675 30.793 30.300 -0.303 0.000 1.174 247 R HN 0.601 nan 8.270 nan 0.000 0.455 248 I N 5.222 125.708 120.570 -0.141 0.000 2.315 248 I HA 0.284 4.454 4.170 -0.001 0.000 0.291 248 I C -0.759 175.305 176.117 -0.088 0.000 1.006 248 I CA -0.261 61.003 61.300 -0.060 0.000 1.265 248 I CB 0.874 38.864 38.000 -0.017 0.000 1.387 248 I HN 0.495 nan 8.210 nan 0.000 0.475 249 Y N 4.580 124.949 120.300 0.115 0.000 2.420 249 Y HA 0.701 5.250 4.550 -0.001 0.000 0.334 249 Y C 0.364 176.305 175.900 0.068 0.000 1.094 249 Y CA -0.654 57.524 58.100 0.130 0.000 1.126 249 Y CB 1.440 39.962 38.460 0.104 0.000 1.217 249 Y HN 0.424 nan 8.280 nan 0.000 0.462 250 E N 0.137 120.477 120.200 0.234 0.000 2.413 250 E HA 0.249 4.598 4.350 -0.001 0.000 0.277 250 E C -1.158 175.488 176.600 0.075 0.000 0.958 250 E CA -0.811 55.645 56.400 0.094 0.000 0.779 250 E CB 1.954 31.668 29.700 0.024 0.000 1.278 250 E HN 0.651 nan 8.360 nan 0.000 0.456 251 T N -0.615 113.940 114.554 0.001 0.000 2.916 251 T HA 0.281 4.631 4.350 -0.001 0.000 0.303 251 T C 0.677 175.356 174.700 -0.036 0.000 1.025 251 T CA -0.457 61.643 62.100 0.001 0.000 1.142 251 T CB 0.521 69.357 68.868 -0.053 0.000 0.947 251 T HN 0.195 nan 8.240 nan 0.000 0.544 252 S N 4.119 119.834 115.700 0.025 0.000 2.617 252 S HA 0.305 4.774 4.470 -0.001 0.000 0.259 252 S C -2.095 172.491 174.600 -0.023 0.000 1.301 252 S CA -0.894 57.313 58.200 0.011 0.000 0.984 252 S CB -0.200 63.028 63.200 0.048 0.000 0.954 252 S HN 0.637 nan 8.310 nan 0.000 0.572 253 P HA 0.111 nan 4.420 nan 0.000 0.269 253 P C 0.238 177.567 177.300 0.049 0.000 1.209 253 P CA -0.266 62.815 63.100 -0.032 0.000 0.776 253 P CB 0.272 31.972 31.700 -0.000 0.000 0.876 254 N N -0.244 118.493 118.700 0.061 0.000 2.449 254 N HA -0.041 4.699 4.740 -0.001 0.000 0.191 254 N C 0.314 175.688 175.510 -0.227 0.000 1.161 254 N CA 0.125 53.166 53.050 -0.014 0.000 0.863 254 N CB -0.182 38.348 38.487 0.072 0.000 0.980 254 N HN 0.270 nan 8.380 nan 0.000 0.458 255 S N 1.043 116.511 115.700 -0.387 0.000 2.576 255 S HA -0.014 4.455 4.470 -0.001 0.000 0.276 255 S C 1.153 175.387 174.600 -0.611 0.000 1.339 255 S CA -0.560 57.181 58.200 -0.766 0.000 1.039 255 S CB 0.918 63.537 63.200 -0.968 0.000 0.902 255 S HN 0.496 nan 8.310 nan 0.000 0.516 256 Q N 3.360 122.732 119.800 -0.712 0.000 2.322 256 Q HA 0.204 4.543 4.340 -0.001 0.000 0.203 256 Q C 1.516 177.328 176.000 -0.313 0.000 0.923 256 Q CA 0.469 55.954 55.803 -0.531 0.000 0.949 256 Q CB -0.459 27.942 28.738 -0.563 0.000 1.039 256 Q HN 0.842 nan 8.270 nan 0.000 0.496 257 G N 2.074 110.690 108.800 -0.306 0.000 2.469 257 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.220 257 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.220 257 G C 1.301 176.138 174.900 -0.106 0.000 1.136 257 G CA 0.800 45.786 45.100 -0.190 0.000 0.759 257 G HN 0.524 nan 8.290 nan 0.000 0.562 258 I N 0.980 121.490 120.570 -0.100 0.000 2.657 258 I HA -0.154 4.015 4.170 -0.001 0.000 0.261 258 I C 2.556 178.657 176.117 -0.027 0.000 1.212 258 I CA 1.337 62.606 61.300 -0.051 0.000 1.453 258 I CB -0.049 37.920 38.000 -0.051 0.000 1.092 258 I HN 0.111 nan 8.210 nan 0.000 0.452 259 T N 0.213 114.733 114.554 -0.056 0.000 2.759 259 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 259 T C 1.872 176.637 174.700 0.108 0.000 1.042 259 T CA 1.639 63.717 62.100 -0.037 0.000 1.140 259 T CB -0.251 68.505 68.868 -0.188 0.000 0.864 259 T HN 0.233 nan 8.240 nan 0.000 0.455 260 V N 1.666 121.644 119.914 0.106 0.000 2.427 260 V HA -0.116 4.004 4.120 -0.001 0.000 0.248 260 V C 2.454 178.627 176.094 0.132 0.000 1.051 260 V CA 1.057 63.459 62.300 0.170 0.000 1.048 260 V CB -0.551 31.303 31.823 0.051 0.000 0.666 260 V HN 0.435 nan 8.190 nan 0.000 0.456 261 I N 0.037 120.649 120.570 0.070 0.000 2.179 261 I HA -0.158 4.012 4.170 -0.001 0.000 0.242 261 I C 2.633 178.800 176.117 0.084 0.000 1.088 261 I CA 1.515 62.845 61.300 0.049 0.000 1.357 261 I CB -1.268 36.736 38.000 0.007 0.000 1.051 261 I HN 0.396 nan 8.210 nan 0.000 0.409 262 E N -0.406 119.853 120.200 0.097 0.000 2.077 262 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 262 E C 2.016 178.742 176.600 0.211 0.000 0.989 262 E CA 1.044 57.511 56.400 0.112 0.000 0.800 262 E CB -0.427 29.319 29.700 0.076 0.000 0.746 262 E HN 0.552 nan 8.360 nan 0.000 0.452 263 W N 1.945 123.262 121.300 0.027 0.000 2.355 263 W HA -0.101 4.558 4.660 -0.001 0.000 0.309 263 W C 2.069 178.607 176.519 0.032 0.000 1.206 263 W CA 0.872 58.241 57.345 0.041 0.000 1.284 263 W CB -0.781 28.708 29.460 0.048 0.000 1.145 263 W HN -0.038 nan 8.180 nan 0.000 0.502 264 I N 0.356 121.041 120.570 0.190 0.000 2.208 264 I HA -0.367 3.803 4.170 -0.001 0.000 0.245 264 I C 2.612 178.795 176.117 0.110 0.000 1.097 264 I CA 1.641 62.973 61.300 0.053 0.000 1.363 264 I CB -0.546 37.456 38.000 0.003 0.000 1.051 264 I HN -0.084 nan 8.210 nan 0.000 0.413 265 R N 0.666 121.240 120.500 0.123 0.000 2.096 265 R HA -0.052 4.287 4.340 -0.001 0.000 0.235 265 R C 1.460 177.857 176.300 0.162 0.000 1.127 265 R CA 0.883 57.053 56.100 0.117 0.000 0.968 265 R CB -0.647 29.706 30.300 0.087 0.000 0.861 265 R HN 0.405 nan 8.270 nan 0.000 0.440 269 S N -0.496 115.326 115.700 0.202 0.000 2.481 269 S HA -0.052 4.418 4.470 -0.001 0.000 0.231 269 S C 1.168 175.824 174.600 0.094 0.000 0.996 269 S CA 0.954 59.238 58.200 0.140 0.000 0.942 269 S CB -0.346 62.944 63.200 0.151 0.000 0.768 269 S HN 0.308 nan 8.310 nan 0.000 0.520 270 H N 0.935 120.039 119.070 0.057 0.000 2.526 270 H HA 0.441 4.996 4.556 -0.001 0.000 0.274 270 H C 1.565 176.752 175.328 -0.235 0.000 0.999 270 H CA -0.038 55.998 56.048 -0.019 0.000 1.157 270 H CB 0.112 29.946 29.762 0.120 0.000 1.407 270 H HN 0.544 nan 8.280 nan 0.000 0.568 271 G N -0.569 108.186 108.800 -0.076 0.000 2.141 271 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.242 271 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.242 271 G C -0.435 174.335 174.900 -0.217 0.000 0.982 271 G CA -0.293 44.702 45.100 -0.175 0.000 0.662 271 G HN 0.288 nan 8.290 nan 0.000 0.527 272 Y N 1.386 121.730 120.300 0.073 0.000 2.376 272 Y HA 0.567 5.117 4.550 -0.001 0.000 0.325 272 Y C 0.705 176.633 175.900 0.048 0.000 1.199 272 Y CA -0.410 57.718 58.100 0.046 0.000 1.206 272 Y CB 1.395 39.873 38.460 0.031 0.000 1.229 272 Y HN 0.414 nan 8.280 nan 0.000 0.480 273 D N -2.487 118.052 120.400 0.232 0.000 2.732 273 D HA 0.243 4.883 4.640 -0.001 0.000 0.292 273 D C 0.523 176.911 176.300 0.147 0.000 1.135 273 D CA -0.452 53.643 54.000 0.158 0.000 1.071 273 D CB 0.354 41.232 40.800 0.130 0.000 1.457 273 D HN 0.306 nan 8.370 nan 0.000 0.547 274 S N -1.102 114.681 115.700 0.139 0.000 2.469 274 S HA -0.155 4.314 4.470 -0.001 0.000 0.238 274 S C 1.505 176.200 174.600 0.158 0.000 0.998 274 S CA 0.667 58.931 58.200 0.106 0.000 0.957 274 S CB -0.294 63.034 63.200 0.213 0.000 0.764 274 S HN 0.371 nan 8.310 nan 0.000 0.514 275 R N 1.464 122.089 120.500 0.209 0.000 2.265 275 R HA 0.256 4.595 4.340 -0.001 0.000 0.194 275 R C 1.171 177.723 176.300 0.419 0.000 0.931 275 R CA 0.982 57.245 56.100 0.272 0.000 1.032 275 R CB 0.071 30.498 30.300 0.212 0.000 0.980 275 R HN 0.730 nan 8.270 nan 0.000 0.497 279 E N 1.922 121.522 120.200 -1.001 0.000 2.734 279 E HA 0.544 4.893 4.350 -0.001 0.000 0.211 279 E C 0.549 176.858 176.600 -0.484 0.000 0.991 279 E CA -0.161 55.705 56.400 -0.891 0.000 1.065 279 E CB 0.572 29.352 29.700 -1.533 0.000 1.047 279 E HN 0.094 nan 8.360 nan 0.000 0.470 280 A N 1.791 124.333 122.820 -0.462 0.000 2.448 280 A HA 0.109 4.428 4.320 -0.001 0.000 0.239 280 A C 0.123 177.580 177.584 -0.210 0.000 1.080 280 A CA -0.115 51.623 52.037 -0.498 0.000 0.779 280 A CB 0.248 18.556 19.000 -1.153 0.000 1.026 280 A HN 0.264 nan 8.150 nan 0.000 0.499 281 K N 1.121 121.511 120.400 -0.018 0.000 2.451 281 K HA 0.066 4.385 4.320 -0.001 0.000 0.280 281 K C 1.022 177.617 176.600 -0.008 0.000 1.020 281 K CA 0.045 56.345 56.287 0.021 0.000 1.008 281 K CB 0.535 33.099 32.500 0.106 0.000 0.917 281 K HN 0.666 nan 8.250 nan 0.000 0.478 282 I N 3.384 123.937 120.570 -0.027 0.000 2.264 282 I HA -0.313 3.856 4.170 -0.001 0.000 0.248 282 I C 2.338 178.461 176.117 0.010 0.000 1.111 282 I CA 1.586 62.876 61.300 -0.017 0.000 1.382 282 I CB 0.054 37.989 38.000 -0.109 0.000 1.060 282 I HN 0.736 nan 8.210 nan 0.000 0.418 283 E N 0.224 120.400 120.200 -0.040 0.000 2.153 283 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 283 E C 1.300 177.937 176.600 0.063 0.000 0.988 283 E CA 1.508 57.892 56.400 -0.028 0.000 0.811 283 E CB -0.592 29.084 29.700 -0.039 0.000 0.746 283 E HN 0.526 nan 8.360 nan 0.000 0.466 284 D N 1.213 121.661 120.400 0.081 0.000 2.149 284 D HA 0.009 4.649 4.640 -0.001 0.000 0.201 284 D C 2.244 178.578 176.300 0.057 0.000 0.972 284 D CA 0.710 54.750 54.000 0.068 0.000 0.835 284 D CB -0.200 40.713 40.800 0.188 0.000 0.966 284 D HN 0.261 nan 8.370 nan 0.000 0.476 285 I N -0.042 120.601 120.570 0.121 0.000 2.226 285 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 285 I C 1.976 178.268 176.117 0.291 0.000 1.100 285 I CA 0.884 62.340 61.300 0.259 0.000 1.374 285 I CB -0.187 37.953 38.000 0.232 0.000 1.057 285 I HN -0.096 nan 8.210 nan 0.000 0.413 286 F N 0.872 120.795 119.950 -0.045 0.000 2.259 286 F HA -0.139 4.388 4.527 -0.001 0.000 0.298 286 F C 2.576 178.300 175.800 -0.127 0.000 1.088 286 F CA 1.300 59.209 58.000 -0.151 0.000 1.358 286 F CB -0.428 38.419 39.000 -0.255 0.000 1.040 286 F HN 0.086 nan 8.300 nan 0.000 0.505 287 E N 0.094 120.350 120.200 0.093 0.000 2.028 287 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 287 E C 1.043 177.628 176.600 -0.025 0.000 0.988 287 E CA 1.342 57.762 56.400 0.034 0.000 0.799 287 E CB -0.176 29.562 29.700 0.063 0.000 0.755 287 E HN 0.373 nan 8.360 nan 0.000 0.447 291 E N 2.499 122.674 120.200 -0.043 0.000 2.047 291 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 291 E C 1.919 178.526 176.600 0.012 0.000 0.987 291 E CA 1.380 57.783 56.400 0.004 0.000 0.799 291 E CB -0.005 29.706 29.700 0.020 0.000 0.752 291 E HN 0.144 nan 8.360 nan 0.000 0.449 292 A N 0.400 123.200 122.820 -0.033 0.000 1.902 292 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 292 A C 1.967 179.556 177.584 0.009 0.000 1.181 292 A CA 1.291 53.324 52.037 -0.008 0.000 0.623 292 A CB -0.962 18.020 19.000 -0.030 0.000 0.818 292 A HN 0.412 nan 8.150 nan 0.000 0.443 293 Y N 0.092 120.306 120.300 -0.144 0.000 2.352 293 Y HA -0.153 4.396 4.550 -0.001 0.000 0.292 293 Y C 2.237 178.130 175.900 -0.012 0.000 1.136 293 Y CA 1.309 59.354 58.100 -0.092 0.000 1.227 293 Y CB -0.312 38.087 38.460 -0.100 0.000 0.991 293 Y HN 0.441 nan 8.280 nan 0.000 0.545 294 D N 0.038 120.518 120.400 0.133 0.000 2.117 294 D HA -0.146 4.493 4.640 -0.001 0.000 0.198 294 D C 1.702 178.019 176.300 0.027 0.000 0.982 294 D CA 1.404 55.452 54.000 0.080 0.000 0.828 294 D CB 0.045 40.879 40.800 0.058 0.000 0.967 294 D HN 0.225 nan 8.370 nan 0.000 0.464 295 K N -0.124 120.284 120.400 0.013 0.000 2.211 295 K HA -0.051 4.269 4.320 -0.001 0.000 0.203 295 K C 2.255 178.845 176.600 -0.017 0.000 1.050 295 K CA 0.360 56.646 56.287 -0.001 0.000 0.945 295 K CB 0.013 32.515 32.500 0.003 0.000 0.732 295 K HN 0.045 nan 8.250 nan 0.000 0.451 296 R N 1.231 121.702 120.500 -0.047 0.000 2.152 296 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 296 R C 1.711 177.970 176.300 -0.068 0.000 1.117 296 R CA 1.140 57.204 56.100 -0.060 0.000 0.981 296 R CB 0.074 30.245 30.300 -0.215 0.000 0.870 296 R HN -0.042 nan 8.270 nan 0.000 0.451 297 R N 0.206 120.654 120.500 -0.088 0.000 2.241 297 R HA -0.093 4.246 4.340 -0.001 0.000 0.224 297 R C 2.200 178.456 176.300 -0.074 0.000 1.101 297 R CA 1.870 57.902 56.100 -0.114 0.000 0.995 297 R CB -0.334 29.930 30.300 -0.059 0.000 0.870 297 R HN 0.220 nan 8.270 nan 0.000 0.463 298 K N 0.432 120.817 120.400 -0.025 0.000 2.393 298 K HA 0.218 4.537 4.320 -0.001 0.000 0.193 298 K C 0.606 177.247 176.600 0.070 0.000 1.026 298 K CA 0.332 56.619 56.287 0.001 0.000 1.064 298 K CB -0.278 32.221 32.500 -0.001 0.000 0.833 298 K HN 0.122 nan 8.250 nan 0.000 0.521 299 I N 1.280 121.927 120.570 0.130 0.000 2.588 299 I HA 0.276 4.445 4.170 -0.001 0.000 0.283 299 I C 0.708 176.988 176.117 0.271 0.000 1.119 299 I CA 0.183 61.603 61.300 0.200 0.000 1.419 299 I CB 1.481 39.635 38.000 0.257 0.000 1.394 299 I HN 0.329 nan 8.210 nan 0.000 0.562 300 T N 3.352 118.013 114.554 0.178 0.000 2.663 300 T HA 0.038 4.387 4.350 -0.001 0.000 0.302 300 T C -1.460 173.325 174.700 0.142 0.000 1.523 300 T CA -0.682 61.523 62.100 0.175 0.000 1.011 300 T CB 0.963 69.945 68.868 0.190 0.000 1.841 300 T HN 0.648 nan 8.240 nan 0.000 0.462 301 D N 2.204 122.697 120.400 0.156 0.000 2.581 301 D HA 0.047 4.686 4.640 -0.001 0.000 0.238 301 D C -1.116 175.324 176.300 0.233 0.000 1.145 301 D CA -0.955 53.166 54.000 0.202 0.000 0.866 301 D CB 1.452 42.399 40.800 0.245 0.000 1.151 301 D HN 0.251 nan 8.370 nan 0.000 0.500 302 P HA -0.170 nan 4.420 nan 0.000 0.219 302 P C 1.060 178.438 177.300 0.131 0.000 1.146 302 P CA 1.007 64.184 63.100 0.129 0.000 0.808 302 P CB 0.033 31.787 31.700 0.090 0.000 0.779 303 S N -3.180 112.618 115.700 0.162 0.000 2.607 303 S HA -0.003 4.467 4.470 -0.001 0.000 0.224 303 S C 0.685 175.283 174.600 -0.003 0.000 0.969 303 S CA -0.206 58.036 58.200 0.069 0.000 0.927 303 S CB -0.916 62.309 63.200 0.041 0.000 0.772 303 S HN 0.086 nan 8.310 nan 0.000 0.533 320 L N 3.882 125.109 121.223 0.006 0.000 2.350 320 L HA 0.548 4.887 4.340 -0.001 0.000 0.275 320 L C -1.323 175.548 176.870 0.000 0.000 1.099 320 L CA -1.960 52.891 54.840 0.018 0.000 0.808 320 L CB 0.699 42.776 42.059 0.030 0.000 1.149 320 L HN 0.389 nan 8.230 nan 0.000 0.442 321 P HA 0.192 nan 4.420 nan 0.000 0.269 321 P C -0.649 176.647 177.300 -0.007 0.000 1.209 321 P CA -0.427 62.673 63.100 -0.000 0.000 0.776 321 P CB 0.324 32.027 31.700 0.005 0.000 0.876 322 K N 2.528 122.917 120.400 -0.018 0.000 2.218 322 K HA 0.206 4.525 4.320 -0.001 0.000 0.276 322 K C 0.356 176.960 176.600 0.006 0.000 1.022 322 K CA -0.574 55.695 56.287 -0.031 0.000 0.946 322 K CB 0.132 32.608 32.500 -0.040 0.000 1.000 322 K HN 0.567 nan 8.250 nan 0.000 0.468 323 R N 0.504 121.017 120.500 0.022 0.000 2.442 323 R HA 0.356 4.695 4.340 -0.001 0.000 0.291 323 R C 0.299 176.647 176.300 0.079 0.000 1.069 323 R CA 1.387 57.536 56.100 0.082 0.000 1.022 323 R CB 0.062 30.456 30.300 0.157 0.000 0.976 323 R HN 0.850 nan 8.270 nan 0.000 0.443 324 D N 1.690 122.139 120.400 0.082 0.000 2.891 324 D HA 0.388 5.027 4.640 -0.001 0.000 0.332 324 D C -0.348 176.015 176.300 0.106 0.000 1.369 324 D CA 0.473 54.524 54.000 0.084 0.000 0.827 324 D CB 0.012 40.842 40.800 0.051 0.000 1.141 324 D HN 0.957 nan 8.370 nan 0.000 0.464 325 H N -0.774 118.380 119.070 0.139 0.000 3.003 325 H HA 0.715 5.270 4.556 -0.001 0.000 0.327 325 H C -0.255 175.130 175.328 0.095 0.000 1.353 325 H CA -0.393 55.719 56.048 0.107 0.000 1.142 325 H CB 0.436 30.228 29.762 0.050 0.000 1.864 325 H HN 0.453 nan 8.280 nan 0.000 0.529 326 N N 0.458 119.115 118.700 -0.072 0.000 2.347 326 N HA 0.210 4.949 4.740 -0.001 0.000 0.253 326 N C -0.502 174.916 175.510 -0.153 0.000 1.274 326 N CA -0.313 52.552 53.050 -0.308 0.000 0.941 326 N CB 0.937 39.057 38.487 -0.611 0.000 1.200 326 N HN 0.713 nan 8.380 nan 0.000 0.514 327 D N -0.406 119.884 120.400 -0.183 0.000 2.478 327 D HA 0.055 4.695 4.640 -0.001 0.000 0.234 327 D C -0.795 175.462 176.300 -0.071 0.000 1.154 327 D CA 0.403 54.354 54.000 -0.082 0.000 0.874 327 D CB 0.443 41.183 40.800 -0.100 0.000 1.198 327 D HN 0.362 nan 8.370 nan 0.000 0.455 328 I N 2.304 122.867 120.570 -0.012 0.000 2.410 328 I HA 0.595 4.764 4.170 -0.001 0.000 0.286 328 I C 0.199 176.300 176.117 -0.028 0.000 1.009 328 I CA -0.456 60.811 61.300 -0.054 0.000 1.111 328 I CB 1.731 39.695 38.000 -0.059 0.000 1.262 328 I HN 0.545 nan 8.210 nan 0.000 0.443 329 G N 5.277 114.022 108.800 -0.091 0.000 2.026 329 G HA2 0.090 4.049 3.960 -0.001 0.000 0.208 329 G HA3 0.090 4.049 3.960 -0.001 0.000 0.208 329 G C -1.852 173.035 174.900 -0.022 0.000 1.640 329 G CA -0.864 44.226 45.100 -0.017 0.000 0.946 329 G HN 0.470 nan 8.290 nan 0.000 0.709 330 D N 1.384 121.765 120.400 -0.031 0.000 2.256 330 D HA 0.782 5.421 4.640 -0.001 0.000 0.246 330 D C -0.089 176.222 176.300 0.019 0.000 1.042 330 D CA 0.106 54.089 54.000 -0.030 0.000 0.841 330 D CB 2.422 43.170 40.800 -0.087 0.000 1.223 330 D HN 0.406 nan 8.370 nan 0.000 0.470 331 T N -0.357 114.216 114.554 0.032 0.000 2.769 331 T HA 0.426 4.775 4.350 -0.001 0.000 0.306 331 T C -0.763 173.988 174.700 0.085 0.000 1.400 331 T CA -0.684 61.458 62.100 0.070 0.000 1.007 331 T CB 2.204 71.125 68.868 0.087 0.000 1.392 331 T HN 0.247 nan 8.240 nan 0.000 0.500 332 T N 1.192 115.820 114.554 0.122 0.000 2.879 332 T HA 0.634 4.983 4.350 -0.001 0.000 0.290 332 T C -1.988 172.841 174.700 0.214 0.000 0.993 332 T CA -0.559 61.633 62.100 0.153 0.000 0.975 332 T CB 0.705 69.654 68.868 0.134 0.000 0.981 332 T HN 0.585 nan 8.240 nan 0.000 0.439 333 Y N 6.321 126.685 120.300 0.107 0.000 2.429 333 Y HA 0.731 5.280 4.550 -0.001 0.000 0.342 333 Y C -1.456 174.547 175.900 0.171 0.000 1.004 333 Y CA -1.463 56.684 58.100 0.078 0.000 1.075 333 Y CB 1.177 39.644 38.460 0.010 0.000 1.214 333 Y HN 0.709 nan 8.280 nan 0.000 0.455 334 F N 2.222 121.555 119.950 -1.028 0.000 2.613 334 F HA 0.809 5.335 4.527 -0.001 0.000 0.310 334 F C -1.355 173.921 175.800 -0.875 0.000 1.085 334 F CA -1.002 56.575 58.000 -0.706 0.000 0.945 334 F CB 1.637 40.456 39.000 -0.303 0.000 1.298 334 F HN 0.439 nan 8.300 nan 0.000 0.455 335 S N 2.521 118.115 115.700 -0.177 0.000 2.549 335 S HA 0.870 5.339 4.470 -0.001 0.000 0.280 335 S C -1.448 173.192 174.600 0.067 0.000 1.109 335 S CA -0.602 57.538 58.200 -0.101 0.000 0.905 335 S CB 1.139 64.370 63.200 0.051 0.000 1.081 335 S HN 0.704 nan 8.310 nan 0.000 0.477 336 I N 2.557 123.150 120.570 0.038 0.000 2.656 336 I HA 0.494 4.664 4.170 -0.001 0.000 0.292 336 I C -0.670 175.432 176.117 -0.024 0.000 1.144 336 I CA -0.517 60.796 61.300 0.022 0.000 1.038 336 I CB 2.448 40.465 38.000 0.029 0.000 1.244 336 I HN 0.516 nan 8.210 nan 0.000 0.420 337 S N 2.982 118.662 115.700 -0.033 0.000 2.564 337 S HA 0.614 5.083 4.470 -0.001 0.000 0.274 337 S C -1.587 172.982 174.600 -0.052 0.000 1.124 337 S CA -0.790 57.383 58.200 -0.044 0.000 0.869 337 S CB 2.478 65.666 63.200 -0.020 0.000 1.105 337 S HN 0.784 nan 8.310 nan 0.000 0.472 338 D N -0.996 119.368 120.400 -0.060 0.000 2.477 338 D HA 0.427 5.066 4.640 -0.001 0.000 0.234 338 D C 0.953 177.235 176.300 -0.031 0.000 1.048 338 D CA -0.670 53.300 54.000 -0.050 0.000 0.959 338 D CB 0.510 41.266 40.800 -0.073 0.000 1.408 338 D HN 0.335 nan 8.370 nan 0.000 0.496 339 S N -0.291 115.394 115.700 -0.025 0.000 2.465 339 S HA -0.215 4.254 4.470 -0.001 0.000 0.241 339 S C 0.969 175.565 174.600 -0.007 0.000 1.000 339 S CA 0.963 59.153 58.200 -0.016 0.000 0.964 339 S CB -0.625 62.563 63.200 -0.020 0.000 0.763 339 S HN 0.626 nan 8.310 nan 0.000 0.512 340 E N 0.613 120.808 120.200 -0.008 0.000 2.479 340 E HA 0.313 4.662 4.350 -0.001 0.000 0.193 340 E C 1.232 177.842 176.600 0.016 0.000 1.049 340 E CA 0.186 56.588 56.400 0.005 0.000 0.870 340 E CB -0.012 29.691 29.700 0.005 0.000 0.944 340 E HN 0.701 nan 8.360 nan 0.000 0.492 341 G N 1.904 110.711 108.800 0.011 0.000 2.176 341 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.232 341 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.232 341 G C 0.245 175.160 174.900 0.025 0.000 0.986 341 G CA -0.297 44.819 45.100 0.025 0.000 0.643 341 G HN 0.143 nan 8.290 nan 0.000 0.522 342 R N 0.387 120.890 120.500 0.004 0.000 2.594 342 R HA 0.605 4.944 4.340 -0.001 0.000 0.272 342 R C 0.140 176.422 176.300 -0.031 0.000 1.074 342 R CA 0.893 56.998 56.100 0.010 0.000 1.105 342 R CB 1.261 31.491 30.300 -0.117 0.000 1.008 342 R HN 0.292 nan 8.270 nan 0.000 0.472 343 S N 0.467 116.179 115.700 0.021 0.000 2.565 343 S HA 0.441 4.910 4.470 -0.001 0.000 0.274 343 S C -1.557 173.062 174.600 0.032 0.000 1.144 343 S CA -0.848 57.350 58.200 -0.003 0.000 0.849 343 S CB 1.528 64.731 63.200 0.005 0.000 1.103 343 S HN 0.432 nan 8.310 nan 0.000 0.455 344 V N 0.575 120.484 119.914 -0.008 0.000 2.789 344 V HA 0.966 5.086 4.120 -0.001 0.000 0.311 344 V C -0.525 175.500 176.094 -0.114 0.000 1.073 344 V CA -0.464 61.806 62.300 -0.050 0.000 0.921 344 V CB 1.629 33.432 31.823 -0.032 0.000 1.009 344 V HN 0.817 nan 8.190 nan 0.000 0.426 345 S N 4.700 120.327 115.700 -0.122 0.000 2.745 345 S HA 0.745 5.214 4.470 -0.001 0.000 0.283 345 S C -0.843 173.662 174.600 -0.159 0.000 1.170 345 S CA -0.491 57.682 58.200 -0.044 0.000 1.119 345 S CB -0.008 63.272 63.200 0.133 0.000 1.035 345 S HN 0.714 nan 8.310 nan 0.000 0.483 346 I N 4.925 125.133 120.570 -0.603 0.000 2.509 346 I HA 0.621 4.790 4.170 -0.001 0.000 0.293 346 I C -0.549 175.295 176.117 -0.455 0.000 1.020 346 I CA -0.893 60.051 61.300 -0.594 0.000 1.088 346 I CB 2.057 39.462 38.000 -0.993 0.000 1.267 346 I HN 0.525 nan 8.210 nan 0.000 0.430 347 I N 5.637 126.169 120.570 -0.065 0.000 2.686 347 I HA 0.382 4.551 4.170 -0.001 0.000 0.295 347 I C -1.481 174.698 176.117 0.103 0.000 1.114 347 I CA -0.136 61.225 61.300 0.102 0.000 1.038 347 I CB 1.949 40.082 38.000 0.222 0.000 1.238 347 I HN 0.713 nan 8.210 nan 0.000 0.420 348 Q N 5.212 125.088 119.800 0.126 0.000 2.416 348 Q HA 0.749 5.088 4.340 -0.001 0.000 0.281 348 Q C -1.541 174.526 176.000 0.112 0.000 1.067 348 Q CA -0.821 55.046 55.803 0.105 0.000 0.809 348 Q CB 2.485 31.289 28.738 0.110 0.000 1.418 348 Q HN 0.574 nan 8.270 nan 0.000 0.411 349 S N 0.292 116.052 115.700 0.100 0.000 2.595 349 S HA 0.357 4.827 4.470 -0.001 0.000 0.270 349 S C -1.108 173.555 174.600 0.106 0.000 1.145 349 S CA -0.575 57.689 58.200 0.107 0.000 0.825 349 S CB 1.271 64.555 63.200 0.141 0.000 1.107 349 S HN 0.712 nan 8.310 nan 0.000 0.461 350 N N 0.743 119.505 118.700 0.103 0.000 2.205 350 N HA 0.207 4.947 4.740 -0.001 0.000 0.201 350 N C -0.264 175.362 175.510 0.194 0.000 1.128 350 N CA 0.451 53.570 53.050 0.116 0.000 0.867 350 N CB 0.074 38.618 38.487 0.094 0.000 0.996 350 N HN 0.610 nan 8.380 nan 0.000 0.503 354 F N 2.344 122.228 119.950 -0.109 0.000 2.451 354 F HA 0.360 4.887 4.527 -0.001 0.000 0.299 354 F C 1.944 177.725 175.800 -0.032 0.000 1.101 354 F CA 2.045 60.005 58.000 -0.067 0.000 1.436 354 F CB 0.158 39.106 39.000 -0.087 0.000 1.074 354 F HN 1.074 nan 8.300 nan 0.000 0.553 355 G N -0.323 108.527 108.800 0.084 0.000 2.378 355 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.198 355 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.198 355 G C 0.822 175.716 174.900 -0.010 0.000 1.223 355 G CA -0.087 45.049 45.100 0.059 0.000 1.088 355 G HN 0.277 nan 8.290 nan 0.000 0.530 356 S N -0.200 115.495 115.700 -0.009 0.000 2.447 356 S HA 0.330 4.799 4.470 -0.001 0.000 0.233 356 S C 2.446 176.900 174.600 -0.243 0.000 1.006 356 S CA 2.004 60.154 58.200 -0.084 0.000 0.957 356 S CB -0.019 63.141 63.200 -0.066 0.000 0.773 356 S HN 2.892 nan 8.310 nan 0.000 0.507 357 G N 0.630 109.291 108.800 -0.232 0.000 2.213 357 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.236 357 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.236 357 G C -0.012 174.663 174.900 -0.374 0.000 0.991 357 G CA 0.043 44.931 45.100 -0.353 0.000 0.629 357 G HN 0.490 nan 8.290 nan 0.000 0.517 358 I N 2.076 122.434 120.570 -0.352 0.000 2.337 358 I HA 0.418 4.587 4.170 -0.001 0.000 0.291 358 I C 0.466 176.543 176.117 -0.068 0.000 1.046 358 I CA -0.661 60.488 61.300 -0.253 0.000 1.324 358 I CB 0.995 38.852 38.000 -0.237 0.000 1.409 358 I HN -0.087 nan 8.210 nan 0.000 0.494 359 V N 9.614 129.508 119.914 -0.034 0.000 2.357 359 V HA 0.291 4.410 4.120 -0.001 0.000 0.284 359 V C -2.125 173.876 176.094 -0.155 0.000 1.018 359 V CA -1.763 60.499 62.300 -0.064 0.000 0.841 359 V CB 1.623 33.466 31.823 0.032 0.000 0.991 359 V HN 0.568 nan 8.190 nan 0.000 0.437 360 P HA 0.178 nan 4.420 nan 0.000 0.263 360 P C 0.206 177.370 177.300 -0.228 0.000 1.195 360 P CA 0.152 63.097 63.100 -0.258 0.000 0.762 360 P CB 0.213 31.695 31.700 -0.364 0.000 0.799 361 K N 2.942 123.262 120.400 -0.134 0.000 2.511 361 K HA 0.262 4.582 4.320 -0.001 0.000 0.277 361 K C 1.423 177.956 176.600 -0.113 0.000 1.025 361 K CA 0.502 56.729 56.287 -0.100 0.000 1.112 361 K CB -1.591 30.871 32.500 -0.064 0.000 0.859 361 K HN 0.962 nan 8.250 nan 0.000 0.485 362 G N 1.287 110.029 108.800 -0.096 0.000 2.162 362 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 362 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 362 G C 1.116 175.964 174.900 -0.087 0.000 0.976 362 G CA 1.718 46.771 45.100 -0.077 0.000 0.655 362 G HN 1.995 nan 8.290 nan 0.000 0.533 363 T N -3.163 111.292 114.554 -0.166 0.000 3.015 363 T HA 0.435 4.785 4.350 -0.001 0.000 0.250 363 T C 2.429 177.100 174.700 -0.048 0.000 1.057 363 T CA 1.565 63.561 62.100 -0.174 0.000 1.066 363 T CB 0.361 68.902 68.868 -0.544 0.000 0.959 363 T HN 2.118 nan 8.240 nan 0.000 0.488 364 G N 1.918 110.678 108.800 -0.067 0.000 2.155 364 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.257 364 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.257 364 G C -0.103 174.952 174.900 0.258 0.000 0.983 364 G CA 0.431 45.579 45.100 0.080 0.000 0.676 364 G HN 1.049 nan 8.290 nan 0.000 0.528 365 F N -1.208 118.852 119.950 0.184 0.000 2.588 365 F HA 0.818 5.344 4.527 -0.001 0.000 0.314 365 F C -0.347 175.592 175.800 0.232 0.000 1.069 365 F CA -2.222 55.924 58.000 0.243 0.000 0.931 365 F CB 1.369 40.485 39.000 0.193 0.000 1.260 365 F HN 0.114 nan 8.300 nan 0.000 0.465 366 V N 3.630 123.877 119.914 0.556 0.000 2.509 366 V HA 0.325 4.444 4.120 -0.001 0.000 0.284 366 V C 0.278 176.611 176.094 0.397 0.000 1.047 366 V CA -0.853 61.681 62.300 0.390 0.000 0.952 366 V CB 1.380 33.436 31.823 0.387 0.000 0.988 366 V HN 0.759 nan 8.190 nan 0.000 0.469 367 L N 4.984 126.361 121.223 0.257 0.000 2.367 367 L HA 0.262 4.601 4.340 -0.001 0.000 0.275 367 L C 0.985 177.945 176.870 0.150 0.000 1.129 367 L CA -0.107 54.868 54.840 0.225 0.000 0.839 367 L CB 0.691 42.833 42.059 0.139 0.000 1.133 367 L HN 0.825 nan 8.230 nan 0.000 0.453 368 Q N 3.217 123.100 119.800 0.139 0.000 2.479 368 Q HA -0.021 4.319 4.340 -0.001 0.000 0.267 368 Q C -0.047 176.025 176.000 0.120 0.000 1.071 368 Q CA -0.216 55.659 55.803 0.121 0.000 0.935 368 Q CB 0.407 29.205 28.738 0.100 0.000 1.295 368 Q HN 0.703 nan 8.270 nan 0.000 0.476 369 N N 0.905 119.697 118.700 0.152 0.000 2.328 369 N HA 0.020 4.759 4.740 -0.001 0.000 0.247 369 N C 0.745 176.409 175.510 0.258 0.000 1.165 369 N CA -0.296 52.861 53.050 0.178 0.000 0.873 369 N CB 0.346 38.920 38.487 0.145 0.000 1.125 369 N HN 0.663 nan 8.380 nan 0.000 0.513 370 R N 1.103 121.696 120.500 0.154 0.000 2.139 370 R HA -0.007 4.332 4.340 -0.001 0.000 0.243 370 R C 1.895 178.140 176.300 -0.092 0.000 1.145 370 R CA 1.871 57.926 56.100 -0.074 0.000 0.976 370 R CB -1.130 29.073 30.300 -0.162 0.000 0.866 370 R HN 0.346 nan 8.270 nan 0.000 0.449 371 G N -1.089 107.760 108.800 0.081 0.000 2.498 371 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 371 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 371 G C 1.352 176.397 174.900 0.242 0.000 1.119 371 G CA 0.830 46.069 45.100 0.232 0.000 0.766 371 G HN 0.447 nan 8.290 nan 0.000 0.552 372 S N -1.053 114.756 115.700 0.182 0.000 2.474 372 S HA -0.076 4.394 4.470 -0.001 0.000 0.235 372 S C 1.833 176.517 174.600 0.140 0.000 0.997 372 S CA 0.487 58.789 58.200 0.170 0.000 0.949 372 S CB -0.330 63.010 63.200 0.233 0.000 0.766 372 S HN 0.547 nan 8.310 nan 0.000 0.517 373 Y N 0.547 120.813 120.300 -0.056 0.000 2.516 373 Y HA 0.270 4.819 4.550 -0.001 0.000 0.291 373 Y C 0.182 176.085 175.900 0.005 0.000 1.131 373 Y CA -0.038 58.015 58.100 -0.078 0.000 1.281 373 Y CB 0.011 38.277 38.460 -0.322 0.000 1.013 373 Y HN 0.167 nan 8.280 nan 0.000 0.554 374 F N 0.181 120.197 119.950 0.110 0.000 2.553 374 F HA 0.120 4.646 4.527 -0.001 0.000 0.356 374 F C 0.995 176.720 175.800 -0.125 0.000 1.142 374 F CA 0.504 58.530 58.000 0.044 0.000 1.322 374 F CB 0.380 39.377 39.000 -0.005 0.000 1.126 374 F HN -0.292 nan 8.300 nan 0.000 0.599 375 T N 3.468 118.071 114.554 0.083 0.000 2.925 375 T HA 0.461 4.811 4.350 -0.001 0.000 0.285 375 T C 0.590 175.220 174.700 -0.116 0.000 1.021 375 T CA -0.724 61.229 62.100 -0.244 0.000 1.042 375 T CB 0.663 69.212 68.868 -0.532 0.000 1.037 375 T HN 0.534 nan 8.240 nan 0.000 0.481 376 L N 2.672 123.800 121.223 -0.159 0.000 2.653 376 L HA 0.310 4.650 4.340 -0.001 0.000 0.231 376 L C 1.317 178.159 176.870 -0.047 0.000 1.153 376 L CA 0.045 54.832 54.840 -0.088 0.000 0.933 376 L CB -0.014 41.989 42.059 -0.094 0.000 1.175 376 L HN 0.629 nan 8.230 nan 0.000 0.473 377 Q N 1.288 121.055 119.800 -0.054 0.000 2.324 377 Q HA 0.071 4.411 4.340 -0.001 0.000 0.257 377 Q C 0.928 176.969 176.000 0.068 0.000 1.080 377 Q CA -0.161 55.646 55.803 0.007 0.000 0.907 377 Q CB 0.730 29.480 28.738 0.019 0.000 1.274 377 Q HN 0.329 nan 8.270 nan 0.000 0.434 378 R N 2.030 122.563 120.500 0.055 0.000 2.117 378 R HA -0.181 4.158 4.340 -0.001 0.000 0.243 378 R C 1.148 177.503 176.300 0.092 0.000 1.143 378 R CA 1.871 58.011 56.100 0.067 0.000 0.968 378 R CB 0.020 30.350 30.300 0.051 0.000 0.863 378 R HN 0.725 nan 8.270 nan 0.000 0.444 379 D N -0.707 119.750 120.400 0.096 0.000 2.340 379 D HA -0.091 4.548 4.640 -0.001 0.000 0.220 379 D C 0.333 176.700 176.300 0.112 0.000 1.039 379 D CA 0.172 54.226 54.000 0.091 0.000 0.866 379 D CB -0.245 40.593 40.800 0.063 0.000 0.913 379 D HN 0.188 nan 8.370 nan 0.000 0.523 380 H N 1.397 120.511 119.070 0.073 0.000 2.582 380 H HA 0.128 4.684 4.556 -0.001 0.000 0.345 380 H C -1.608 173.786 175.328 0.110 0.000 1.104 380 H CA -1.238 54.870 56.048 0.099 0.000 1.390 380 H CB 2.029 31.872 29.762 0.135 0.000 1.461 380 H HN -0.220 nan 8.280 nan 0.000 0.551 381 P HA -0.133 nan 4.420 nan 0.000 0.218 381 P C 0.654 178.117 177.300 0.271 0.000 1.148 381 P CA 1.339 64.500 63.100 0.102 0.000 0.822 381 P CB 0.302 31.993 31.700 -0.016 0.000 0.784 382 N N -0.880 118.158 118.700 0.564 0.000 2.327 382 N HA 0.213 4.953 4.740 -0.001 0.000 0.231 382 N C -0.303 175.457 175.510 0.417 0.000 1.130 382 N CA -0.334 52.979 53.050 0.440 0.000 0.845 382 N CB -0.558 38.170 38.487 0.401 0.000 1.073 382 N HN -0.078 nan 8.380 nan 0.000 0.496 383 A N 0.356 123.357 122.820 0.302 0.000 2.498 383 A HA 0.244 4.563 4.320 -0.001 0.000 0.239 383 A C 0.485 178.099 177.584 0.051 0.000 1.068 383 A CA -0.395 51.743 52.037 0.168 0.000 0.766 383 A CB 0.061 19.133 19.000 0.120 0.000 1.003 383 A HN 0.493 nan 8.150 nan 0.000 0.497 387 G N 1.173 109.989 108.800 0.026 0.000 2.168 387 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.263 387 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.263 387 G C 0.165 175.145 174.900 0.132 0.000 0.977 387 G CA 0.959 46.110 45.100 0.085 0.000 0.659 387 G HN 0.899 nan 8.290 nan 0.000 0.533 388 K N 0.187 120.643 120.400 0.092 0.000 2.087 388 K HA 0.634 4.953 4.320 -0.001 0.000 0.255 388 K C 0.584 177.367 176.600 0.305 0.000 0.988 388 K CA -0.899 55.462 56.287 0.123 0.000 0.915 388 K CB 0.610 33.023 32.500 -0.146 0.000 1.043 388 K HN 0.242 nan 8.250 nan 0.000 0.457 389 R N 0.693 121.371 120.500 0.296 0.000 2.598 389 R HA 0.210 4.550 4.340 -0.001 0.000 0.279 389 R C -0.292 176.124 176.300 0.194 0.000 0.984 389 R CA -0.609 55.661 56.100 0.284 0.000 0.999 389 R CB 1.843 32.257 30.300 0.189 0.000 1.114 389 R HN 0.624 nan 8.270 nan 0.000 0.493 390 T N 0.823 115.252 114.554 -0.209 0.000 2.943 390 T HA 0.278 4.628 4.350 -0.001 0.000 0.284 390 T C -0.361 174.205 174.700 -0.223 0.000 1.015 390 T CA -0.692 61.049 62.100 -0.597 0.000 1.042 390 T CB 0.503 68.519 68.868 -1.421 0.000 1.055 390 T HN 0.367 nan 8.240 nan 0.000 0.500 391 F N 3.339 123.122 119.950 -0.278 0.000 2.635 391 F HA 0.203 4.730 4.527 -0.001 0.000 0.379 391 F C -0.007 175.523 175.800 -0.450 0.000 1.094 391 F CA 0.333 58.181 58.000 -0.253 0.000 1.300 391 F CB 0.144 39.020 39.000 -0.207 0.000 1.035 391 F HN 0.734 nan 8.300 nan 0.000 0.581 392 H N 3.737 122.197 119.070 -1.017 0.000 2.505 392 H HA 0.212 4.767 4.556 -0.001 0.000 0.338 392 H C 0.968 175.672 175.328 -1.040 0.000 1.057 392 H CA 0.046 55.596 56.048 -0.829 0.000 1.202 392 H CB 1.482 30.978 29.762 -0.444 0.000 1.466 392 H HN 0.744 nan 8.280 nan 0.000 0.499 393 T N 2.106 116.292 114.554 -0.613 0.000 3.007 393 T HA -0.036 4.313 4.350 -0.001 0.000 0.270 393 T C 0.725 175.254 174.700 -0.285 0.000 1.107 393 T CA 0.124 61.986 62.100 -0.396 0.000 1.118 393 T CB -0.032 68.723 68.868 -0.189 0.000 0.889 393 T HN 0.119 nan 8.240 nan 0.000 0.506 394 L N 2.206 123.313 121.223 -0.193 0.000 2.416 394 L HA 0.588 4.927 4.340 -0.001 0.000 0.272 394 L C 0.350 176.878 176.870 -0.571 0.000 1.161 394 L CA 0.038 54.712 54.840 -0.276 0.000 0.845 394 L CB 0.334 42.315 42.059 -0.131 0.000 1.119 394 L HN 0.458 nan 8.230 nan 0.000 0.464 395 A N 2.680 125.288 122.820 -0.354 0.000 2.574 395 A HA 0.937 5.256 4.320 -0.001 0.000 0.297 395 A C -1.390 176.088 177.584 -0.176 0.000 1.062 395 A CA -0.138 51.700 52.037 -0.332 0.000 0.686 395 A CB 1.573 20.401 19.000 -0.286 0.000 1.285 395 A HN 0.836 nan 8.150 nan 0.000 0.403 396 A N 0.168 122.921 122.820 -0.112 0.000 2.393 396 A HA 0.767 5.086 4.320 -0.001 0.000 0.306 396 A C -0.401 177.168 177.584 -0.026 0.000 1.050 396 A CA -0.156 51.866 52.037 -0.026 0.000 0.724 396 A CB 0.894 19.945 19.000 0.086 0.000 1.248 396 A HN 2.214 nan 8.150 nan 0.000 0.424 400 E N 2.079 122.485 120.200 0.344 0.000 2.227 400 E HA 0.644 4.993 4.350 -0.001 0.000 0.268 400 E C -1.031 175.666 176.600 0.163 0.000 0.907 400 E CA -0.983 55.586 56.400 0.282 0.000 0.786 400 E CB 3.011 32.884 29.700 0.289 0.000 1.191 400 E HN 0.542 nan 8.360 nan 0.000 0.411 401 K N 2.242 122.669 120.400 0.044 0.000 2.502 401 K HA 0.144 4.464 4.320 -0.001 0.000 0.254 401 K C -0.922 175.524 176.600 -0.257 0.000 0.947 401 K CA -0.223 55.893 56.287 -0.285 0.000 0.834 401 K CB 0.750 33.023 32.500 -0.377 0.000 1.112 401 K HN 0.566 nan 8.250 nan 0.000 0.427 402 E N 4.161 124.117 120.200 -0.407 0.000 2.360 402 E HA -0.278 4.072 4.350 -0.001 0.000 0.238 402 E C -0.601 175.807 176.600 -0.319 0.000 1.186 402 E CA 0.786 56.927 56.400 -0.431 0.000 0.719 402 E CB -1.292 28.257 29.700 -0.251 0.000 1.236 402 E HN 0.868 nan 8.360 nan 0.000 0.386 403 H N -3.735 115.318 119.070 -0.029 0.000 3.898 403 H HA -0.145 4.410 4.556 -0.001 0.000 0.171 403 H C 0.100 175.451 175.328 0.038 0.000 0.920 403 H CA 1.727 57.781 56.048 0.010 0.000 1.238 403 H CB -1.102 28.657 29.762 -0.005 0.000 0.997 403 H HN 0.339 nan 8.280 nan 0.000 0.380 404 D N 1.084 121.552 120.400 0.113 0.000 2.272 404 D HA 0.287 4.926 4.640 -0.001 0.000 0.247 404 D C 0.992 177.378 176.300 0.145 0.000 0.990 404 D CA -0.785 53.282 54.000 0.113 0.000 0.931 404 D CB 1.640 42.492 40.800 0.086 0.000 1.195 404 D HN 0.007 nan 8.370 nan 0.000 0.477 405 L N 2.360 123.661 121.223 0.130 0.000 2.601 405 L HA -0.153 4.186 4.340 -0.001 0.000 0.277 405 L C -0.017 176.979 176.870 0.210 0.000 1.219 405 L CA 0.534 55.462 54.840 0.146 0.000 0.915 405 L CB 0.258 42.368 42.059 0.084 0.000 1.160 405 L HN 0.577 nan 8.230 nan 0.000 0.494 406 Y N 4.829 125.190 120.300 0.102 0.000 2.673 406 Y HA 0.474 5.023 4.550 -0.001 0.000 0.278 406 Y C 0.302 176.251 175.900 0.082 0.000 1.127 406 Y CA 0.544 58.713 58.100 0.115 0.000 1.261 406 Y CB 0.622 39.206 38.460 0.206 0.000 1.412 406 Y HN 0.585 nan 8.280 nan 0.000 0.496 407 A N -0.370 122.529 122.820 0.132 0.000 2.606 407 A HA 0.646 4.966 4.320 -0.001 0.000 0.293 407 A C -1.441 176.189 177.584 0.076 0.000 1.082 407 A CA -0.183 51.859 52.037 0.009 0.000 0.685 407 A CB 1.164 20.149 19.000 -0.026 0.000 1.284 407 A HN 0.075 nan 8.150 nan 0.000 0.408 408 S N 0.406 116.137 115.700 0.052 0.000 2.733 408 S HA 0.714 5.183 4.470 -0.001 0.000 0.294 408 S C -1.033 173.640 174.600 0.121 0.000 1.149 408 S CA -0.381 57.872 58.200 0.089 0.000 1.034 408 S CB 0.016 63.262 63.200 0.078 0.000 1.015 408 S HN 1.871 nan 8.310 nan 0.000 0.486 409 L N 2.415 123.685 121.223 0.080 0.000 2.491 409 L HA 1.150 5.489 4.340 -0.001 0.000 0.254 409 L C -0.139 176.395 176.870 -0.560 0.000 1.048 409 L CA -0.568 54.228 54.840 -0.072 0.000 0.855 409 L CB 1.212 43.209 42.059 -0.102 0.000 1.466 409 L HN 0.797 nan 8.230 nan 0.000 0.409 410 G N -1.030 107.060 108.800 -1.184 0.000 2.451 410 G HA2 0.613 4.572 3.960 -0.001 0.000 0.292 410 G HA3 0.613 4.572 3.960 -0.001 0.000 0.292 410 G C -1.881 172.464 174.900 -0.926 0.000 1.427 410 G CA 0.093 44.356 45.100 -1.395 0.000 0.792 410 G HN 1.032 nan 8.290 nan 0.000 0.498 414 G N -0.630 108.199 108.800 0.048 0.000 2.722 414 G HA2 0.261 4.220 3.960 -0.001 0.000 0.201 414 G HA3 0.261 4.220 3.960 -0.001 0.000 0.201 414 G C 0.594 175.543 174.900 0.082 0.000 1.926 414 G CA 0.783 45.953 45.100 0.117 0.000 0.872 414 G HN 0.522 nan 8.290 nan 0.000 0.581 415 D N 0.900 121.371 120.400 0.117 0.000 2.363 415 D HA -0.030 4.609 4.640 -0.001 0.000 0.226 415 D C 2.238 178.603 176.300 0.108 0.000 1.020 415 D CA 0.428 54.495 54.000 0.110 0.000 0.892 415 D CB 0.282 41.158 40.800 0.127 0.000 0.900 415 D HN 0.496 nan 8.370 nan 0.000 0.531 416 I N -2.501 118.101 120.570 0.053 0.000 3.883 416 I HA 0.038 4.208 4.170 -0.001 0.000 0.326 416 I C 1.881 178.003 176.117 0.008 0.000 1.283 416 I CA -0.087 61.229 61.300 0.026 0.000 1.161 416 I CB -0.014 37.961 38.000 -0.043 0.000 1.012 416 I HN -0.274 nan 8.210 nan 0.000 0.421 417 Q N 1.817 121.614 119.800 -0.005 0.000 2.112 417 Q HA -0.154 4.185 4.340 -0.001 0.000 0.206 417 Q C -0.348 175.637 176.000 -0.026 0.000 0.987 417 Q CA 2.234 58.009 55.803 -0.046 0.000 0.858 417 Q CB -1.243 27.445 28.738 -0.082 0.000 0.905 417 Q HN 0.490 nan 8.270 nan 0.000 0.420 418 P HA -0.156 nan 4.420 nan 0.000 0.217 418 P C 0.857 178.318 177.300 0.268 0.000 1.150 418 P CA 1.291 64.476 63.100 0.142 0.000 0.832 418 P CB 0.009 31.809 31.700 0.167 0.000 0.787 419 Q N -0.856 119.086 119.800 0.237 0.000 2.079 419 Q HA -0.088 4.252 4.340 -0.001 0.000 0.200 419 Q C 2.056 177.924 176.000 -0.219 0.000 0.974 419 Q CA 1.233 57.086 55.803 0.083 0.000 0.840 419 Q CB -0.691 27.911 28.738 -0.226 0.000 0.898 419 Q HN 0.109 nan 8.270 nan 0.000 0.430 420 V N 0.893 120.698 119.914 -0.181 0.000 2.358 420 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 420 V C 1.417 177.408 176.094 -0.172 0.000 1.047 420 V CA 1.228 63.413 62.300 -0.192 0.000 1.035 420 V CB -0.438 31.312 31.823 -0.122 0.000 0.658 420 V HN 0.369 nan 8.190 nan 0.000 0.452 424 I N 1.343 121.835 120.570 -0.131 0.000 2.286 424 I HA -0.084 4.085 4.170 -0.001 0.000 0.245 424 I C 1.276 177.333 176.117 -0.099 0.000 1.104 424 I CA 0.809 62.050 61.300 -0.097 0.000 1.397 424 I CB 0.112 38.050 38.000 -0.103 0.000 1.072 424 I HN 0.086 nan 8.210 nan 0.000 0.417 428 I N 2.179 122.726 120.570 -0.039 0.000 2.248 428 I HA -0.202 3.968 4.170 -0.001 0.000 0.248 428 I C 2.484 178.621 176.117 0.034 0.000 1.107 428 I CA 1.329 62.617 61.300 -0.020 0.000 1.373 428 I CB -0.705 37.279 38.000 -0.027 0.000 1.055 428 I HN 0.127 nan 8.210 nan 0.000 0.418 429 L N 0.160 121.319 121.223 -0.107 0.000 2.131 429 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 429 L C 2.581 179.367 176.870 -0.142 0.000 1.092 429 L CA 1.234 55.860 54.840 -0.358 0.000 0.759 429 L CB -0.532 41.257 42.059 -0.451 0.000 0.903 429 L HN 0.265 nan 8.230 nan 0.000 0.435 430 K N -0.629 119.740 120.400 -0.050 0.000 2.044 430 K HA -0.103 4.216 4.320 -0.001 0.000 0.204 430 K C 0.176 176.748 176.600 -0.048 0.000 1.049 430 K CA 1.115 57.356 56.287 -0.075 0.000 0.945 430 K CB 0.391 32.715 32.500 -0.292 0.000 0.724 430 K HN 0.073 nan 8.250 nan 0.000 0.440 431 D N -0.214 120.165 120.400 -0.036 0.000 2.966 431 D HA 0.056 4.696 4.640 -0.001 0.000 0.222 431 D C -1.245 175.046 176.300 -0.015 0.000 1.292 431 D CA -0.507 53.484 54.000 -0.014 0.000 0.907 431 D CB 1.204 41.945 40.800 -0.098 0.000 1.621 431 D HN 0.271 nan 8.370 nan 0.000 0.557 432 N N 1.418 120.105 118.700 -0.022 0.000 2.235 432 N HA -0.025 4.715 4.740 -0.001 0.000 0.231 432 N C 0.728 176.158 175.510 -0.133 0.000 1.177 432 N CA -0.006 52.955 53.050 -0.149 0.000 0.874 432 N CB 0.136 38.346 38.487 -0.461 0.000 1.097 432 N HN 0.300 nan 8.380 nan 0.000 0.518 433 T N -4.337 110.170 114.554 -0.079 0.000 3.100 433 T HA 0.061 4.411 4.350 -0.001 0.000 0.253 433 T C 0.129 174.792 174.700 -0.063 0.000 1.118 433 T CA 0.280 62.340 62.100 -0.067 0.000 1.058 433 T CB 0.064 68.905 68.868 -0.045 0.000 0.953 433 T HN 0.009 nan 8.240 nan 0.000 0.515 434 D N 1.772 122.134 120.400 -0.064 0.000 2.772 434 D HA 0.270 4.909 4.640 -0.001 0.000 0.326 434 D C -1.786 174.482 176.300 -0.054 0.000 1.207 434 D CA -2.120 51.847 54.000 -0.056 0.000 0.777 434 D CB 1.422 42.192 40.800 -0.050 0.000 1.169 434 D HN 0.067 nan 8.370 nan 0.000 0.506 435 P HA -0.205 nan 4.420 nan 0.000 0.218 435 P C 1.395 178.673 177.300 -0.036 0.000 1.148 435 P CA 0.908 63.977 63.100 -0.052 0.000 0.822 435 P CB 0.660 32.326 31.700 -0.056 0.000 0.784 436 Q N 0.753 120.531 119.800 -0.037 0.000 2.084 436 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 436 Q C 2.295 178.279 176.000 -0.026 0.000 0.978 436 Q CA 2.088 57.872 55.803 -0.032 0.000 0.844 436 Q CB -1.355 27.355 28.738 -0.047 0.000 0.898 436 Q HN 0.183 nan 8.270 nan 0.000 0.426 437 A N 0.081 122.883 122.820 -0.029 0.000 1.933 437 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 437 A C 2.103 179.685 177.584 -0.003 0.000 1.175 437 A CA 1.525 53.553 52.037 -0.014 0.000 0.628 437 A CB -0.736 18.253 19.000 -0.018 0.000 0.814 437 A HN 0.481 nan 8.150 nan 0.000 0.444 438 I N -0.428 120.134 120.570 -0.015 0.000 2.252 438 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 438 I C 2.297 178.410 176.117 -0.007 0.000 1.102 438 I CA 1.022 62.315 61.300 -0.012 0.000 1.385 438 I CB -0.338 37.646 38.000 -0.027 0.000 1.064 438 I HN 0.286 nan 8.210 nan 0.000 0.414 439 L N 0.214 121.432 121.223 -0.008 0.000 2.093 439 L HA -0.200 4.140 4.340 -0.001 0.000 0.208 439 L C 2.029 178.906 176.870 0.012 0.000 1.085 439 L CA 1.120 55.959 54.840 -0.001 0.000 0.755 439 L CB -0.693 41.368 42.059 0.004 0.000 0.904 439 L HN 0.247 nan 8.230 nan 0.000 0.435 440 D N 0.311 120.722 120.400 0.018 0.000 2.178 440 D HA -0.075 4.564 4.640 -0.001 0.000 0.202 440 D C 0.809 177.132 176.300 0.039 0.000 0.974 440 D CA 0.767 54.790 54.000 0.039 0.000 0.841 440 D CB -0.071 40.763 40.800 0.055 0.000 0.953 440 D HN 0.234 nan 8.370 nan 0.000 0.478 441 K N 1.396 121.814 120.400 0.031 0.000 2.527 441 K HA 0.054 4.373 4.320 -0.001 0.000 0.278 441 K C -2.366 174.240 176.600 0.011 0.000 0.981 441 K CA -0.918 55.388 56.287 0.032 0.000 1.009 441 K CB 0.086 32.610 32.500 0.039 0.000 0.895 441 K HN -0.029 nan 8.250 nan 0.000 0.493 442 P HA 0.044 nan 4.420 nan 0.000 0.269 442 P C -0.712 176.579 177.300 -0.016 0.000 1.209 442 P CA 0.217 63.290 63.100 -0.045 0.000 0.776 442 P CB 0.719 32.404 31.700 -0.024 0.000 0.876 443 R N 1.863 122.311 120.500 -0.087 0.000 2.939 443 R HA 0.674 5.014 4.340 -0.001 0.000 0.254 443 R C -0.684 175.730 176.300 0.190 0.000 1.123 443 R CA -0.820 55.288 56.100 0.013 0.000 1.020 443 R CB 1.632 31.938 30.300 0.009 0.000 1.206 443 R HN 0.624 nan 8.270 nan 0.000 0.491 444 W N -0.483 121.003 121.300 0.310 0.000 2.882 444 W HA 0.678 5.338 4.660 -0.001 0.000 0.345 444 W C -1.221 175.548 176.519 0.417 0.000 1.125 444 W CA -1.011 56.596 57.345 0.436 0.000 1.167 444 W CB 1.450 31.131 29.460 0.369 0.000 1.431 444 W HN 0.676 nan 8.180 nan 0.000 0.543 445 T N -1.287 113.700 114.554 0.723 0.000 2.894 445 T HA 0.414 4.763 4.350 -0.001 0.000 0.309 445 T C -1.399 173.641 174.700 0.567 0.000 1.208 445 T CA -0.699 61.631 62.100 0.383 0.000 1.016 445 T CB 2.781 71.689 68.868 0.067 0.000 1.192 445 T HN 0.633 nan 8.240 nan 0.000 0.491 446 E N 2.220 122.661 120.200 0.402 0.000 3.117 446 E HA 0.314 4.663 4.350 -0.001 0.000 0.262 446 E C -2.763 174.002 176.600 0.275 0.000 1.202 446 E CA -2.094 54.527 56.400 0.369 0.000 0.853 446 E CB 1.339 31.247 29.700 0.346 0.000 1.426 446 E HN 0.518 nan 8.360 nan 0.000 0.387 447 P HA 0.111 nan 4.420 nan 0.000 0.276 447 P C -1.234 176.274 177.300 0.347 0.000 1.230 447 P CA 0.124 63.340 63.100 0.192 0.000 0.776 447 P CB 0.162 31.941 31.700 0.131 0.000 0.888 448 Y N -1.812 118.565 120.300 0.128 0.000 2.452 448 Y HA 0.389 4.938 4.550 -0.001 0.000 0.323 448 Y C -0.224 175.755 175.900 0.132 0.000 1.244 448 Y CA -1.186 56.980 58.100 0.110 0.000 1.158 448 Y CB -0.110 38.395 38.460 0.075 0.000 1.332 448 Y HN 0.499 nan 8.280 nan 0.000 0.456 449 T N 0.189 114.871 114.554 0.214 0.000 2.754 449 T HA 0.291 4.640 4.350 -0.001 0.000 0.286 449 T C 1.322 176.003 174.700 -0.032 0.000 0.997 449 T CA -0.110 62.035 62.100 0.075 0.000 0.982 449 T CB 0.683 69.543 68.868 -0.013 0.000 1.027 449 T HN 1.113 nan 8.240 nan 0.000 0.529 450 I N -1.835 118.509 120.570 -0.377 0.000 2.916 450 I HA 0.009 4.179 4.170 -0.001 0.000 0.267 450 I C 0.989 176.897 176.117 -0.348 0.000 1.263 450 I CA 0.812 61.830 61.300 -0.470 0.000 1.471 450 I CB -0.695 36.794 38.000 -0.850 0.000 1.089 450 I HN 0.530 nan 8.210 nan 0.000 0.468 451 Y N 1.764 122.027 120.300 -0.063 0.000 2.457 451 Y HA 0.402 4.951 4.550 -0.001 0.000 0.263 451 Y C 0.663 176.563 175.900 0.001 0.000 1.164 451 Y CA -0.534 57.535 58.100 -0.052 0.000 1.274 451 Y CB -0.168 38.190 38.460 -0.169 0.000 1.097 451 Y HN 0.298 nan 8.280 nan 0.000 0.523 452 E N -0.024 120.274 120.200 0.163 0.000 2.339 452 E HA 0.743 5.092 4.350 -0.001 0.000 0.262 452 E C -0.803 175.826 176.600 0.049 0.000 0.934 452 E CA -1.207 55.268 56.400 0.125 0.000 0.802 452 E CB 1.807 31.599 29.700 0.153 0.000 1.275 452 E HN 0.055 nan 8.360 nan 0.000 0.427 453 A N 1.760 124.524 122.820 -0.093 0.000 2.306 453 A HA 0.544 4.863 4.320 -0.001 0.000 0.330 453 A C -2.347 174.904 177.584 -0.554 0.000 1.146 453 A CA -1.668 50.194 52.037 -0.290 0.000 0.827 453 A CB 0.208 19.107 19.000 -0.168 0.000 1.178 453 A HN 0.355 nan 8.150 nan 0.000 0.490 454 P HA 0.116 nan 4.420 nan 0.000 0.265 454 P C 0.354 177.485 177.300 -0.282 0.000 1.193 454 P CA 0.685 63.265 63.100 -0.866 0.000 0.765 454 P CB 0.934 32.228 31.700 -0.677 0.000 0.823 455 G N 1.980 110.727 108.800 -0.089 0.000 3.271 455 G HA2 0.563 4.522 3.960 -0.001 0.000 0.174 455 G HA3 0.563 4.522 3.960 -0.001 0.000 0.174 455 G C -0.348 174.532 174.900 -0.032 0.000 1.385 455 G CA -0.168 44.915 45.100 -0.028 0.000 0.979 455 G HN 0.662 nan 8.290 nan 0.000 0.610 456 A N -1.147 121.640 122.820 -0.056 0.000 2.366 456 A HA 0.552 4.872 4.320 -0.001 0.000 0.249 456 A C -0.355 177.071 177.584 -0.263 0.000 1.084 456 A CA -0.112 51.799 52.037 -0.209 0.000 0.794 456 A CB 0.674 19.461 19.000 -0.356 0.000 1.034 456 A HN 0.699 nan 8.150 nan 0.000 0.491 457 V N 1.774 121.536 119.914 -0.254 0.000 2.398 457 V HA 0.341 4.461 4.120 -0.001 0.000 0.286 457 V C -1.057 174.945 176.094 -0.154 0.000 1.026 457 V CA -0.176 62.098 62.300 -0.042 0.000 0.868 457 V CB 0.651 32.520 31.823 0.076 0.000 0.982 457 V HN 0.710 nan 8.190 nan 0.000 0.443 458 Y N 3.857 124.352 120.300 0.324 0.000 2.342 458 Y HA 0.698 5.248 4.550 -0.001 0.000 0.334 458 Y C 0.232 176.531 175.900 0.664 0.000 1.067 458 Y CA -0.812 57.525 58.100 0.395 0.000 1.128 458 Y CB 1.972 40.543 38.460 0.185 0.000 1.200 458 Y HN 0.526 nan 8.280 nan 0.000 0.464 459 V N -1.011 119.337 119.914 0.724 0.000 3.007 459 V HA 0.546 4.666 4.120 -0.001 0.000 0.311 459 V C -0.205 175.965 176.094 0.127 0.000 1.120 459 V CA -0.993 61.593 62.300 0.475 0.000 0.980 459 V CB 2.278 34.317 31.823 0.360 0.000 1.033 459 V HN 0.856 nan 8.190 nan 0.000 0.429 460 E N 1.476 121.531 120.200 -0.242 0.000 2.474 460 E HA 0.230 4.580 4.350 -0.001 0.000 0.195 460 E C 0.462 176.998 176.600 -0.106 0.000 1.039 460 E CA 0.623 56.808 56.400 -0.358 0.000 0.881 460 E CB 0.795 30.120 29.700 -0.625 0.000 0.970 460 E HN 0.923 nan 8.360 nan 0.000 0.486 461 S N -0.639 115.061 115.700 -0.000 0.000 2.595 461 S HA 0.266 4.735 4.470 -0.001 0.000 0.281 461 S C 0.639 175.289 174.600 0.083 0.000 1.117 461 S CA -0.877 57.340 58.200 0.029 0.000 0.873 461 S CB 2.040 65.259 63.200 0.031 0.000 1.108 461 S HN -0.157 nan 8.310 nan 0.000 0.477 462 E N 1.278 121.511 120.200 0.054 0.000 2.110 462 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 462 E C 1.615 178.288 176.600 0.123 0.000 0.988 462 E CA 1.370 57.813 56.400 0.071 0.000 0.804 462 E CB -0.181 29.531 29.700 0.019 0.000 0.745 462 E HN 0.908 nan 8.360 nan 0.000 0.458 463 E N 0.795 121.047 120.200 0.087 0.000 2.051 463 E HA -0.153 4.197 4.350 -0.001 0.000 0.192 463 E C 2.280 178.934 176.600 0.090 0.000 0.991 463 E CA 0.657 57.105 56.400 0.079 0.000 0.799 463 E CB -0.013 29.724 29.700 0.063 0.000 0.748 463 E HN 0.168 nan 8.360 nan 0.000 0.449 464 L N -0.014 121.278 121.223 0.115 0.000 2.093 464 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 464 L C 2.512 179.444 176.870 0.104 0.000 1.085 464 L CA 1.178 56.090 54.840 0.121 0.000 0.755 464 L CB -0.523 41.647 42.059 0.186 0.000 0.904 464 L HN 0.287 nan 8.230 nan 0.000 0.435 465 Y N 1.079 121.399 120.300 0.033 0.000 2.128 465 Y HA -0.383 4.167 4.550 -0.001 0.000 0.284 465 Y C 2.901 178.788 175.900 -0.021 0.000 1.154 465 Y CA 2.701 60.810 58.100 0.015 0.000 1.149 465 Y CB -0.437 38.037 38.460 0.023 0.000 0.976 465 Y HN 0.067 nan 8.280 nan 0.000 0.505 466 R N 0.693 121.272 120.500 0.132 0.000 2.070 466 R HA -0.168 4.171 4.340 -0.001 0.000 0.233 466 R C 1.937 178.191 176.300 -0.077 0.000 1.137 466 R CA 1.882 58.001 56.100 0.032 0.000 0.945 466 R CB -1.781 28.565 30.300 0.078 0.000 0.845 466 R HN 0.561 nan 8.270 nan 0.000 0.430 467 N N 0.609 119.273 118.700 -0.059 0.000 2.104 467 N HA -0.120 4.619 4.740 -0.001 0.000 0.190 467 N C 1.959 177.351 175.510 -0.196 0.000 1.024 467 N CA 1.838 54.828 53.050 -0.100 0.000 0.853 467 N CB -0.337 38.112 38.487 -0.062 0.000 1.008 467 N HN 0.296 nan 8.380 nan 0.000 0.424 468 V N 1.120 120.885 119.914 -0.248 0.000 2.307 468 V HA -0.150 3.970 4.120 -0.001 0.000 0.245 468 V C 2.273 178.133 176.094 -0.390 0.000 1.045 468 V CA 1.433 63.494 62.300 -0.398 0.000 1.024 468 V CB -0.617 30.974 31.823 -0.388 0.000 0.651 468 V HN 0.255 nan 8.190 nan 0.000 0.449 469 S N -0.088 115.382 115.700 -0.384 0.000 2.383 469 S HA -0.209 4.260 4.470 -0.001 0.000 0.229 469 S C 2.287 176.741 174.600 -0.243 0.000 1.030 469 S CA 1.983 59.967 58.200 -0.360 0.000 1.002 469 S CB -0.416 62.518 63.200 -0.443 0.000 0.829 469 S HN 0.759 nan 8.310 nan 0.000 0.467 470 K N 0.708 120.987 120.400 -0.201 0.000 2.186 470 K HA 0.142 4.461 4.320 -0.001 0.000 0.202 470 K C 1.851 178.360 176.600 -0.153 0.000 1.052 470 K CA 0.770 56.970 56.287 -0.145 0.000 0.965 470 K CB -0.474 31.964 32.500 -0.104 0.000 0.746 470 K HN 0.264 nan 8.250 nan 0.000 0.457 471 Q N -0.574 119.109 119.800 -0.195 0.000 2.391 471 Q HA 0.228 4.568 4.340 -0.001 0.000 0.211 471 Q C -0.067 175.783 176.000 -0.250 0.000 0.908 471 Q CA 0.277 55.962 55.803 -0.196 0.000 0.920 471 Q CB 0.809 29.429 28.738 -0.195 0.000 1.056 471 Q HN 0.434 nan 8.270 nan 0.000 0.523 472 I N 2.405 122.774 120.570 -0.336 0.000 2.359 472 I HA 0.185 4.354 4.170 -0.001 0.000 0.284 472 I C 0.383 176.340 176.117 -0.267 0.000 1.018 472 I CA -0.529 60.545 61.300 -0.377 0.000 1.173 472 I CB 0.713 38.320 38.000 -0.656 0.000 1.326 472 I HN -0.094 nan 8.210 nan 0.000 0.462 473 S N 3.242 118.829 115.700 -0.189 0.000 2.652 473 S HA 0.646 5.115 4.470 -0.001 0.000 0.270 473 S C 1.086 175.610 174.600 -0.127 0.000 1.243 473 S CA 0.142 58.256 58.200 -0.143 0.000 0.999 473 S CB 1.612 64.749 63.200 -0.106 0.000 0.973 473 S HN 1.155 nan 8.310 nan 0.000 0.544 474 G N 1.007 109.742 108.800 -0.107 0.000 2.225 474 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.267 474 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.267 474 G C -0.121 174.718 174.900 -0.102 0.000 1.024 474 G CA 0.040 45.085 45.100 -0.092 0.000 0.784 474 G HN 0.733 nan 8.290 nan 0.000 0.507 475 R N -0.406 120.019 120.500 -0.125 0.000 2.574 475 R HA 0.410 4.749 4.340 -0.001 0.000 0.288 475 R C -0.133 176.083 176.300 -0.140 0.000 1.004 475 R CA -0.948 55.074 56.100 -0.130 0.000 0.895 475 R CB 1.587 31.795 30.300 -0.153 0.000 1.191 475 R HN 0.346 nan 8.270 nan 0.000 0.444 476 K N 2.049 122.376 120.400 -0.121 0.000 2.249 476 K HA 0.346 4.666 4.320 -0.001 0.000 0.280 476 K C -0.708 175.799 176.600 -0.154 0.000 1.033 476 K CA -0.341 55.877 56.287 -0.115 0.000 0.946 476 K CB 0.934 33.383 32.500 -0.085 0.000 1.005 476 K HN 0.264 nan 8.250 nan 0.000 0.469 477 V N 4.510 124.337 119.914 -0.145 0.000 2.495 477 V HA 0.357 4.476 4.120 -0.001 0.000 0.298 477 V C -0.659 175.493 176.094 0.097 0.000 1.031 477 V CA -0.963 61.252 62.300 -0.141 0.000 0.871 477 V CB 1.687 33.268 31.823 -0.404 0.000 0.988 477 V HN 0.527 nan 8.190 nan 0.000 0.432 478 V N 5.551 125.530 119.914 0.108 0.000 2.444 478 V HA 0.431 4.550 4.120 -0.001 0.000 0.294 478 V C -0.371 175.942 176.094 0.365 0.000 1.022 478 V CA -0.625 61.816 62.300 0.234 0.000 0.850 478 V CB 1.722 33.629 31.823 0.141 0.000 0.992 478 V HN 0.706 nan 8.190 nan 0.000 0.426 479 L N 6.989 128.383 121.223 0.285 0.000 2.331 479 L HA 0.636 4.976 4.340 -0.001 0.000 0.278 479 L C 0.038 177.038 176.870 0.216 0.000 1.106 479 L CA 0.600 55.562 54.840 0.203 0.000 0.824 479 L CB 0.319 42.343 42.059 -0.058 0.000 1.142 479 L HN 0.596 nan 8.230 nan 0.000 0.443 480 R N 2.842 123.497 120.500 0.259 0.000 2.836 480 R HA 0.460 4.799 4.340 -0.001 0.000 0.269 480 R C -1.191 175.195 176.300 0.144 0.000 1.010 480 R CA -0.999 55.263 56.100 0.269 0.000 0.930 480 R CB 0.971 31.582 30.300 0.519 0.000 1.218 480 R HN 0.557 nan 8.270 nan 0.000 0.473 481 D N 0.573 121.053 120.400 0.133 0.000 2.344 481 D HA 0.113 4.752 4.640 -0.001 0.000 0.244 481 D C 0.012 176.344 176.300 0.053 0.000 1.134 481 D CA -0.281 53.758 54.000 0.065 0.000 0.930 481 D CB 1.160 42.001 40.800 0.068 0.000 1.175 481 D HN 0.024 nan 8.370 nan 0.000 0.437 482 V N 1.726 121.633 119.914 -0.012 0.000 2.450 482 V HA 0.264 4.383 4.120 -0.001 0.000 0.281 482 V C 0.725 176.866 176.094 0.078 0.000 1.019 482 V CA 0.555 62.834 62.300 -0.034 0.000 1.062 482 V CB -0.057 31.746 31.823 -0.034 0.000 0.979 482 V HN 0.712 nan 8.190 nan 0.000 0.477 483 S N 3.236 119.043 115.700 0.178 0.000 2.661 483 S HA 0.290 4.759 4.470 -0.001 0.000 0.268 483 S C 0.333 175.059 174.600 0.210 0.000 1.162 483 S CA -0.338 57.967 58.200 0.176 0.000 0.817 483 S CB 1.626 64.921 63.200 0.157 0.000 1.141 483 S HN 0.666 nan 8.310 nan 0.000 0.477 484 Q N -0.022 119.852 119.800 0.124 0.000 2.561 484 Q HA 0.004 4.344 4.340 -0.001 0.000 0.217 484 Q C 1.261 177.288 176.000 0.044 0.000 0.980 484 Q CA 1.371 57.225 55.803 0.085 0.000 0.927 484 Q CB -0.406 28.361 28.738 0.047 0.000 0.980 484 Q HN 0.804 nan 8.270 nan 0.000 0.525 485 E N 0.556 120.784 120.200 0.046 0.000 2.268 485 E HA -0.130 4.220 4.350 -0.001 0.000 0.195 485 E C 0.118 176.501 176.600 -0.361 0.000 0.995 485 E CA 0.647 56.945 56.400 -0.170 0.000 0.836 485 E CB 0.096 29.670 29.700 -0.211 0.000 0.763 485 E HN 0.547 nan 8.360 nan 0.000 0.491 486 F N 0.158 120.098 119.950 -0.017 0.000 2.684 486 F HA 0.334 4.861 4.527 -0.001 0.000 0.298 486 F C 0.754 176.532 175.800 -0.036 0.000 1.120 486 F CA 0.289 58.277 58.000 -0.019 0.000 1.332 486 F CB 1.134 40.137 39.000 0.006 0.000 0.986 486 F HN 0.058 nan 8.300 nan 0.000 0.524 487 G N 0.350 109.189 108.800 0.063 0.000 2.746 487 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.685 487 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.685 487 G C -0.619 174.314 174.900 0.055 0.000 1.350 487 G CA -0.876 44.245 45.100 0.034 0.000 0.837 487 G HN 0.051 nan 8.290 nan 0.000 0.564 488 T N 0.940 115.520 114.554 0.043 0.000 3.008 488 T HA 0.751 5.100 4.350 -0.001 0.000 0.328 488 T C 0.323 175.063 174.700 0.067 0.000 1.020 488 T CA 0.560 62.697 62.100 0.061 0.000 1.043 488 T CB 1.134 70.045 68.868 0.071 0.000 1.010 488 T HN 1.854 nan 8.240 nan 0.000 0.466 489 A N 3.214 126.065 122.820 0.052 0.000 2.337 489 A HA 0.913 5.233 4.320 -0.001 0.000 0.331 489 A C -0.542 177.108 177.584 0.110 0.000 1.137 489 A CA -0.693 51.371 52.037 0.045 0.000 0.807 489 A CB 1.322 20.300 19.000 -0.038 0.000 1.250 489 A HN 0.589 nan 8.150 nan 0.000 0.468 490 Q N -0.517 119.410 119.800 0.212 0.000 2.484 490 Q HA 0.827 5.166 4.340 -0.001 0.000 0.285 490 Q C -1.146 175.004 176.000 0.251 0.000 1.097 490 Q CA -0.317 55.626 55.803 0.233 0.000 0.802 490 Q CB 2.726 31.629 28.738 0.276 0.000 1.444 490 Q HN 0.839 nan 8.270 nan 0.000 0.429 491 I N -0.502 120.163 120.570 0.159 0.000 2.882 491 I HA 0.685 4.854 4.170 -0.001 0.000 0.298 491 I C -1.730 174.423 176.117 0.060 0.000 1.462 491 I CA -0.405 60.965 61.300 0.117 0.000 1.000 491 I CB 2.210 40.231 38.000 0.035 0.000 1.340 491 I HN 0.762 nan 8.210 nan 0.000 0.462 492 T N 1.656 116.235 114.554 0.041 0.000 2.900 492 T HA 0.837 5.186 4.350 -0.001 0.000 0.295 492 T C -0.503 174.174 174.700 -0.037 0.000 1.044 492 T CA -0.336 61.764 62.100 0.001 0.000 0.995 492 T CB 1.802 70.676 68.868 0.010 0.000 1.072 492 T HN 0.831 nan 8.240 nan 0.000 0.473 493 T N -0.108 114.401 114.554 -0.075 0.000 2.883 493 T HA 0.734 5.083 4.350 -0.001 0.000 0.296 493 T C -1.439 173.191 174.700 -0.118 0.000 1.117 493 T CA -0.973 61.040 62.100 -0.146 0.000 1.006 493 T CB 1.717 70.442 68.868 -0.238 0.000 1.191 493 T HN 0.640 nan 8.240 nan 0.000 0.508 494 L N 2.182 123.321 121.223 -0.139 0.000 2.325 494 L HA 0.741 5.080 4.340 -0.001 0.000 0.281 494 L C -0.428 176.399 176.870 -0.072 0.000 1.004 494 L CA -1.040 53.760 54.840 -0.067 0.000 0.823 494 L CB 0.949 43.002 42.059 -0.009 0.000 1.236 494 L HN 0.869 nan 8.230 nan 0.000 0.415 495 I N 0.353 120.894 120.570 -0.047 0.000 3.449 495 I HA 0.776 4.945 4.170 -0.001 0.000 0.294 495 I C 0.628 176.746 176.117 0.001 0.000 1.163 495 I CA -1.283 60.002 61.300 -0.025 0.000 1.010 495 I CB 0.993 38.969 38.000 -0.039 0.000 1.307 495 I HN 0.583 nan 8.210 nan 0.000 0.518 496 R N 1.110 121.616 120.500 0.009 0.000 2.566 496 R HA 0.368 4.708 4.340 -0.001 0.000 0.273 496 R C 1.064 177.364 176.300 0.000 0.000 0.981 496 R CA 0.667 56.773 56.100 0.010 0.000 1.091 496 R CB -1.836 28.468 30.300 0.008 0.000 0.924 496 R HN 1.966 nan 8.270 nan 0.000 0.411 497 G N 0.676 109.477 108.800 0.002 0.000 2.148 497 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.254 497 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.254 497 G C 0.368 175.264 174.900 -0.006 0.000 0.981 497 G CA 0.752 45.850 45.100 -0.004 0.000 0.670 497 G HN 1.466 nan 8.290 nan 0.000 0.528 498 D N -1.951 118.448 120.400 -0.001 0.000 2.772 498 D HA -0.159 4.481 4.640 -0.001 0.000 0.233 498 D C 0.680 176.971 176.300 -0.015 0.000 1.143 498 D CA 1.259 55.257 54.000 -0.003 0.000 0.700 498 D CB -1.515 39.284 40.800 -0.002 0.000 1.076 498 D HN 0.776 nan 8.370 nan 0.000 0.430 499 V N 0.647 120.549 119.914 -0.019 0.000 2.498 499 V HA 0.278 4.397 4.120 -0.001 0.000 0.279 499 V C 0.919 176.993 176.094 -0.033 0.000 1.048 499 V CA -0.662 61.621 62.300 -0.028 0.000 0.967 499 V CB 2.000 33.805 31.823 -0.030 0.000 0.988 499 V HN -0.034 nan 8.190 nan 0.000 0.473 500 V N 6.082 125.975 119.914 -0.034 0.000 2.465 500 V HA 0.440 4.560 4.120 -0.001 0.000 0.279 500 V C -0.040 176.030 176.094 -0.039 0.000 1.045 500 V CA -0.351 61.927 62.300 -0.036 0.000 0.938 500 V CB 1.639 33.445 31.823 -0.029 0.000 0.986 500 V HN 0.607 nan 8.190 nan 0.000 0.467 501 V N 3.324 123.210 119.914 -0.047 0.000 2.604 501 V HA 0.900 5.020 4.120 -0.001 0.000 0.305 501 V C 0.456 176.528 176.094 -0.037 0.000 1.043 501 V CA -0.312 61.960 62.300 -0.046 0.000 0.888 501 V CB 1.800 33.587 31.823 -0.060 0.000 0.995 501 V HN 1.000 nan 8.190 nan 0.000 0.429 502 G N 1.930 110.714 108.800 -0.027 0.000 2.571 502 G HA2 0.870 4.829 3.960 -0.001 0.000 0.304 502 G HA3 0.870 4.829 3.960 -0.001 0.000 0.304 502 G C -1.084 173.809 174.900 -0.011 0.000 1.314 502 G CA -0.261 44.831 45.100 -0.012 0.000 0.975 502 G HN 1.183 nan 8.290 nan 0.000 0.485 503 A N -0.331 122.491 122.820 0.003 0.000 2.556 503 A HA 1.007 5.326 4.320 -0.001 0.000 0.294 503 A C -0.526 177.074 177.584 0.026 0.000 1.091 503 A CA -0.145 51.894 52.037 0.003 0.000 0.704 503 A CB 1.783 20.778 19.000 -0.009 0.000 1.300 503 A HN 2.235 nan 8.150 nan 0.000 0.406 504 A N 0.560 123.394 122.820 0.022 0.000 2.449 504 A HA 0.670 4.990 4.320 -0.001 0.000 0.302 504 A C -1.131 176.475 177.584 0.036 0.000 1.048 504 A CA -0.493 51.568 52.037 0.040 0.000 0.708 504 A CB 1.132 20.152 19.000 0.033 0.000 1.274 504 A HN 0.773 nan 8.150 nan 0.000 0.410 505 D N 2.850 123.280 120.400 0.051 0.000 2.417 505 D HA 0.177 4.817 4.640 -0.001 0.000 0.250 505 D C -1.278 175.052 176.300 0.049 0.000 1.166 505 D CA -1.171 52.858 54.000 0.048 0.000 0.881 505 D CB 1.338 42.172 40.800 0.058 0.000 1.164 505 D HN 0.254 nan 8.370 nan 0.000 0.467 506 P HA -0.058 nan 4.420 nan 0.000 0.230 506 P C 0.874 178.212 177.300 0.064 0.000 1.158 506 P CA 0.508 63.642 63.100 0.056 0.000 0.769 506 P CB 0.391 32.130 31.700 0.065 0.000 0.807 507 R N -0.257 120.282 120.500 0.066 0.000 2.280 507 R HA 0.136 4.475 4.340 -0.001 0.000 0.207 507 R C 1.522 177.865 176.300 0.071 0.000 1.043 507 R CA 0.645 56.789 56.100 0.074 0.000 1.006 507 R CB -0.162 30.189 30.300 0.085 0.000 0.885 507 R HN 0.240 nan 8.270 nan 0.000 0.467 508 G N -0.646 108.195 108.800 0.067 0.000 3.108 508 G HA2 0.126 4.085 3.960 -0.001 0.000 0.268 508 G HA3 0.126 4.085 3.960 -0.001 0.000 0.268 508 G C -0.661 174.279 174.900 0.065 0.000 1.361 508 G CA -0.511 44.629 45.100 0.068 0.000 1.047 508 G HN -0.076 nan 8.290 nan 0.000 0.540 509 D N -0.132 120.308 120.400 0.067 0.000 2.358 509 D HA 0.188 4.828 4.640 -0.001 0.000 0.224 509 D C 1.353 177.677 176.300 0.041 0.000 1.123 509 D CA 0.014 54.051 54.000 0.060 0.000 0.833 509 D CB 0.379 41.225 40.800 0.076 0.000 0.946 509 D HN 0.412 nan 8.370 nan 0.000 0.505 510 G N 0.564 109.388 108.800 0.041 0.000 2.569 510 G HA2 0.425 4.384 3.960 -0.001 0.000 0.249 510 G HA3 0.425 4.384 3.960 -0.001 0.000 0.249 510 G C -0.130 174.780 174.900 0.016 0.000 1.216 510 G CA -0.136 44.980 45.100 0.028 0.000 0.845 510 G HN 0.030 nan 8.290 nan 0.000 0.568 511 I N 0.248 120.819 120.570 0.002 0.000 2.644 511 I HA 0.393 4.562 4.170 -0.001 0.000 0.291 511 I C 0.101 176.213 176.117 -0.010 0.000 1.180 511 I CA -1.035 60.262 61.300 -0.005 0.000 1.040 511 I CB 1.446 39.437 38.000 -0.014 0.000 1.255 511 I HN 0.622 nan 8.210 nan 0.000 0.422 512 A N 7.386 130.202 122.820 -0.007 0.000 2.289 512 A HA 0.741 5.060 4.320 -0.001 0.000 0.298 512 A C -0.494 177.082 177.584 -0.013 0.000 1.208 512 A CA -0.314 51.719 52.037 -0.006 0.000 0.845 512 A CB 0.370 19.369 19.000 -0.003 0.000 1.125 512 A HN 0.469 nan 8.150 nan 0.000 0.517 513 I N 4.968 125.530 120.570 -0.014 0.000 2.406 513 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 513 I C -2.306 173.817 176.117 0.010 0.000 0.999 513 I CA -2.221 59.074 61.300 -0.008 0.000 1.124 513 I CB 1.793 39.780 38.000 -0.020 0.000 1.289 513 I HN 0.470 nan 8.210 nan 0.000 0.441 514 P HA 0.354 nan 4.420 nan 0.000 0.283 514 P C -1.714 175.645 177.300 0.098 0.000 1.271 514 P CA -0.429 62.689 63.100 0.031 0.000 0.841 514 P CB 1.946 33.644 31.700 -0.005 0.000 1.122 515 Y N -0.088 120.184 120.300 -0.047 0.000 2.399 515 Y HA 0.510 5.059 4.550 -0.001 0.000 0.327 515 Y C -1.086 174.788 175.900 -0.044 0.000 1.111 515 Y CA -0.206 57.866 58.100 -0.047 0.000 1.047 515 Y CB 1.665 40.092 38.460 -0.054 0.000 1.259 515 Y HN 0.548 nan 8.280 nan 0.000 0.434 516 S N 0.000 115.081 115.700 -1.032 0.000 2.498 516 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 516 S CA 0.000 57.756 58.200 -0.741 0.000 1.107 516 S CB 0.000 63.000 63.200 -0.333 0.000 0.593 516 S HN 0.000 nan 8.310 nan 0.000 0.517