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 3bq9_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLASISPQGS MSLLSQLEIE RLKASSNSQL YKLFRNCCLA VLNAGXXXXS DATA SEQUENCE SADIYDSYKD FEVNIIRRER GIKLELIEPP EEAFVDGEVI VGIRELLESV DATA SEQUENCE LRDILFTGER YSETDLEHAD SATLTHVVFD ILRNARTLRP QEEPNMVVCW DATA SEQUENCE GGHSINEIEY KYTKDVGYHI GLRGLNICTG CGPGAMKGPM KGATIGHAKQ DATA SEQUENCE RVEGGRYLGL TEPGIIAAEP PNPIVNELVI LPDIEKRLEA FVRCAHGIVI DATA SEQUENCE FPGGAGTAEE LLYLLGILMH PDNQRQSLPV ILTGPASSRD YFEALDEFIG DATA SEQUENCE ATIGDEARQL YKIIIDDPAA VAQHMHAGMA AVKQYRRDSG DAYYFNWTLK DATA SEQUENCE INEEFQRPFS PTHENVAALN LHPDQPKERL AADLRRAFSA IVAGNVKDEG DATA SEQUENCE IRQIRKNGVF TIHGEQSLMK RLDELLRAFV EQGRMKLPGS VYNPCYKVIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.180 58.200 -0.034 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 2 L N 1.317 122.517 121.223 -0.038 0.000 2.439 2 L HA 0.884 5.222 4.340 -0.002 0.000 0.270 2 L C -0.632 176.227 176.870 -0.017 0.000 0.972 2 L CA -0.206 54.627 54.840 -0.013 0.000 0.836 2 L CB 1.618 43.676 42.059 -0.001 0.000 1.255 2 L HN 1.319 nan 8.230 nan 0.000 0.404 3 A N 3.122 125.955 122.820 0.022 0.000 2.256 3 A HA 0.665 4.984 4.320 -0.002 0.000 0.317 3 A C -0.384 177.267 177.584 0.113 0.000 1.318 3 A CA -0.338 51.749 52.037 0.083 0.000 0.894 3 A CB 0.915 20.040 19.000 0.209 0.000 1.165 3 A HN 0.632 nan 8.150 nan 0.000 0.525 4 S N 3.566 119.320 115.700 0.089 0.000 2.434 4 S HA 0.506 4.975 4.470 -0.002 0.000 0.318 4 S C -0.310 174.345 174.600 0.091 0.000 1.062 4 S CA -0.403 57.846 58.200 0.082 0.000 1.116 4 S CB -0.602 62.633 63.200 0.057 0.000 0.977 4 S HN 0.530 nan 8.310 nan 0.000 0.480 5 I N 4.093 124.726 120.570 0.105 0.000 2.331 5 I HA 0.224 4.393 4.170 -0.002 0.000 0.292 5 I C 0.245 176.410 176.117 0.080 0.000 0.998 5 I CA -0.443 60.916 61.300 0.099 0.000 1.267 5 I CB 1.717 39.785 38.000 0.113 0.000 1.386 5 I HN 0.449 nan 8.210 nan 0.000 0.476 6 S N 8.683 124.422 115.700 0.064 0.000 2.422 6 S HA 0.234 4.702 4.470 -0.002 0.000 0.283 6 S C -2.139 172.491 174.600 0.050 0.000 1.163 6 S CA -1.081 57.150 58.200 0.052 0.000 1.054 6 S CB 0.110 63.335 63.200 0.041 0.000 0.967 6 S HN 0.426 nan 8.310 nan 0.000 0.499 7 P HA 0.162 nan 4.420 nan 0.000 0.271 7 P C -0.004 177.315 177.300 0.033 0.000 1.216 7 P CA -0.331 62.797 63.100 0.047 0.000 0.776 7 P CB 0.764 32.495 31.700 0.051 0.000 0.881 8 Q N 1.174 120.991 119.800 0.028 0.000 2.376 8 Q HA 0.149 4.488 4.340 -0.002 0.000 0.206 8 Q C 1.354 177.363 176.000 0.014 0.000 0.921 8 Q CA 0.609 56.424 55.803 0.020 0.000 0.911 8 Q CB -0.063 28.686 28.738 0.018 0.000 1.032 8 Q HN 0.629 nan 8.270 nan 0.000 0.510 9 G N 0.574 109.383 108.800 0.015 0.000 2.773 9 G HA2 0.179 4.138 3.960 -0.002 0.000 0.186 9 G HA3 0.179 4.138 3.960 -0.002 0.000 0.186 9 G C 0.933 175.835 174.900 0.004 0.000 1.411 9 G CA 0.364 45.468 45.100 0.007 0.000 1.054 9 G HN 0.240 nan 8.290 nan 0.000 0.579 10 S N -0.678 115.021 115.700 -0.002 0.000 2.442 10 S HA -0.164 4.305 4.470 -0.002 0.000 0.236 10 S C 2.250 176.846 174.600 -0.007 0.000 1.007 10 S CA 1.526 59.723 58.200 -0.005 0.000 0.965 10 S CB -0.371 62.824 63.200 -0.009 0.000 0.773 10 S HN 0.419 nan 8.310 nan 0.000 0.504 11 M N 2.701 122.298 119.600 -0.005 0.000 2.202 11 M HA -0.133 4.346 4.480 -0.002 0.000 0.262 11 M C 2.107 178.407 176.300 0.000 0.000 1.063 11 M CA 1.802 57.097 55.300 -0.008 0.000 1.097 11 M CB -0.562 32.041 32.600 0.004 0.000 1.382 11 M HN 0.609 nan 8.290 nan 0.000 0.413 12 S N -0.222 115.482 115.700 0.007 0.000 2.507 12 S HA -0.059 4.410 4.470 -0.002 0.000 0.235 12 S C 1.291 175.893 174.600 0.003 0.000 0.988 12 S CA 0.563 58.769 58.200 0.010 0.000 0.944 12 S CB -0.499 62.709 63.200 0.013 0.000 0.762 12 S HN 0.646 nan 8.310 nan 0.000 0.526 13 L N 0.979 122.201 121.223 -0.003 0.000 2.965 13 L HA 0.453 4.792 4.340 -0.002 0.000 0.254 13 L C -0.263 176.600 176.870 -0.012 0.000 1.220 13 L CA -0.281 54.556 54.840 -0.006 0.000 1.023 13 L CB 0.195 42.251 42.059 -0.005 0.000 1.355 13 L HN 0.218 nan 8.230 nan 0.000 0.545 14 L N 0.523 121.736 121.223 -0.016 0.000 2.380 14 L HA 0.167 4.506 4.340 -0.002 0.000 0.273 14 L C 0.981 177.838 176.870 -0.022 0.000 1.138 14 L CA -0.015 54.809 54.840 -0.025 0.000 0.832 14 L CB 1.188 43.225 42.059 -0.036 0.000 1.124 14 L HN 0.264 nan 8.230 nan 0.000 0.454 15 S N 1.339 117.024 115.700 -0.025 0.000 2.632 15 S HA 0.101 4.570 4.470 -0.002 0.000 0.267 15 S C 0.578 175.162 174.600 -0.026 0.000 1.276 15 S CA -0.646 57.540 58.200 -0.022 0.000 0.998 15 S CB 1.602 64.789 63.200 -0.021 0.000 0.953 15 S HN 0.626 nan 8.310 nan 0.000 0.547 16 Q N 0.157 119.945 119.800 -0.021 0.000 2.135 16 Q HA -0.095 4.244 4.340 -0.002 0.000 0.204 16 Q C 1.767 177.748 176.000 -0.031 0.000 0.981 16 Q CA 1.871 57.660 55.803 -0.023 0.000 0.856 16 Q CB -0.826 27.903 28.738 -0.015 0.000 0.902 16 Q HN 0.797 nan 8.270 nan 0.000 0.425 17 L N 0.444 121.650 121.223 -0.029 0.000 2.012 17 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 17 L C 1.927 178.769 176.870 -0.046 0.000 1.073 17 L CA 2.094 56.914 54.840 -0.034 0.000 0.748 17 L CB -0.415 41.627 42.059 -0.028 0.000 0.891 17 L HN 0.280 nan 8.230 nan 0.000 0.431 18 E N -0.452 119.718 120.200 -0.049 0.000 2.110 18 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 18 E C 2.212 178.758 176.600 -0.090 0.000 0.988 18 E CA 1.708 58.069 56.400 -0.064 0.000 0.804 18 E CB -0.185 29.480 29.700 -0.058 0.000 0.745 18 E HN 0.584 nan 8.360 nan 0.000 0.458 19 I N 0.950 121.469 120.570 -0.084 0.000 2.252 19 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 19 I C 2.156 178.200 176.117 -0.122 0.000 1.102 19 I CA 1.174 62.409 61.300 -0.108 0.000 1.385 19 I CB -0.185 37.774 38.000 -0.068 0.000 1.064 19 I HN 0.093 nan 8.210 nan 0.000 0.414 20 E N 0.442 120.593 120.200 -0.082 0.000 2.110 20 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 20 E C 2.264 178.814 176.600 -0.084 0.000 0.988 20 E CA 0.901 57.259 56.400 -0.071 0.000 0.804 20 E CB -0.102 29.572 29.700 -0.044 0.000 0.745 20 E HN 0.330 nan 8.360 nan 0.000 0.458 21 R N 0.709 121.158 120.500 -0.085 0.000 2.081 21 R HA -0.162 4.176 4.340 -0.002 0.000 0.235 21 R C 2.366 178.595 176.300 -0.118 0.000 1.131 21 R CA 1.043 57.094 56.100 -0.083 0.000 0.960 21 R CB -0.215 30.042 30.300 -0.071 0.000 0.856 21 R HN 0.138 nan 8.270 nan 0.000 0.436 22 L N 1.183 122.298 121.223 -0.179 0.000 2.141 22 L HA -0.078 4.261 4.340 -0.002 0.000 0.209 22 L C 1.347 177.974 176.870 -0.406 0.000 1.094 22 L CA 1.855 56.523 54.840 -0.287 0.000 0.763 22 L CB -0.087 41.747 42.059 -0.376 0.000 0.908 22 L HN 0.054 nan 8.230 nan 0.000 0.437 23 K N -0.056 120.142 120.400 -0.336 0.000 2.426 23 K HA 0.276 4.594 4.320 -0.002 0.000 0.193 23 K C 0.776 177.339 176.600 -0.062 0.000 1.028 23 K CA 0.290 56.429 56.287 -0.245 0.000 1.047 23 K CB 0.019 32.432 32.500 -0.146 0.000 0.821 23 K HN 0.385 nan 8.250 nan 0.000 0.513 24 A N 0.919 123.701 122.820 -0.063 0.000 2.498 24 A HA 0.031 4.350 4.320 -0.002 0.000 0.239 24 A C 1.077 178.669 177.584 0.014 0.000 1.068 24 A CA 0.001 52.027 52.037 -0.019 0.000 0.766 24 A CB 0.366 19.351 19.000 -0.026 0.000 1.003 24 A HN 0.200 nan 8.150 nan 0.000 0.497 25 S N 1.285 117.000 115.700 0.025 0.000 2.419 25 S HA -0.181 4.288 4.470 -0.002 0.000 0.235 25 S C 2.179 176.800 174.600 0.034 0.000 1.019 25 S CA 1.665 59.888 58.200 0.038 0.000 0.982 25 S CB -0.365 62.853 63.200 0.030 0.000 0.789 25 S HN 1.144 nan 8.310 nan 0.000 0.490 26 S N 1.911 117.623 115.700 0.021 0.000 2.474 26 S HA 0.038 4.507 4.470 -0.002 0.000 0.235 26 S C 1.213 175.827 174.600 0.023 0.000 0.997 26 S CA 0.657 58.868 58.200 0.018 0.000 0.949 26 S CB -0.235 62.969 63.200 0.008 0.000 0.766 26 S HN 0.377 nan 8.310 nan 0.000 0.517 27 N N 0.759 119.474 118.700 0.025 0.000 2.251 27 N HA 0.314 5.053 4.740 -0.002 0.000 0.217 27 N C 0.663 176.226 175.510 0.088 0.000 1.124 27 N CA 0.130 53.200 53.050 0.033 0.000 0.843 27 N CB 0.366 38.847 38.487 -0.010 0.000 1.024 27 N HN 0.349 nan 8.380 nan 0.000 0.501 28 S N 0.748 116.507 115.700 0.099 0.000 2.382 28 S HA -0.086 4.382 4.470 -0.002 0.000 0.228 28 S C 1.874 176.551 174.600 0.129 0.000 1.027 28 S CA 0.945 59.230 58.200 0.140 0.000 0.991 28 S CB 0.114 63.371 63.200 0.094 0.000 0.823 28 S HN 0.394 nan 8.310 nan 0.000 0.469 29 Q N 0.329 120.183 119.800 0.090 0.000 2.096 29 Q HA -0.091 4.248 4.340 -0.002 0.000 0.204 29 Q C 2.276 178.340 176.000 0.106 0.000 0.982 29 Q CA 1.021 56.870 55.803 0.077 0.000 0.850 29 Q CB -0.534 28.239 28.738 0.057 0.000 0.901 29 Q HN 0.412 nan 8.270 nan 0.000 0.422 30 L N -0.270 121.027 121.223 0.122 0.000 2.056 30 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 30 L C 2.272 179.293 176.870 0.252 0.000 1.078 30 L CA 1.471 56.400 54.840 0.147 0.000 0.749 30 L CB -0.651 41.468 42.059 0.100 0.000 0.901 30 L HN 0.137 nan 8.230 nan 0.000 0.433 31 Y N 0.224 120.580 120.300 0.093 0.000 2.242 31 Y HA -0.233 4.316 4.550 -0.002 0.000 0.291 31 Y C 2.575 178.573 175.900 0.164 0.000 1.137 31 Y CA 1.717 59.901 58.100 0.141 0.000 1.181 31 Y CB -0.239 38.276 38.460 0.092 0.000 0.989 31 Y HN 0.146 nan 8.280 nan 0.000 0.527 32 K N 0.109 120.596 120.400 0.145 0.000 2.148 32 K HA -0.104 4.215 4.320 -0.002 0.000 0.204 32 K C 2.014 178.646 176.600 0.053 0.000 1.050 32 K CA 0.944 57.242 56.287 0.018 0.000 0.942 32 K CB -0.788 31.713 32.500 0.002 0.000 0.724 32 K HN 0.319 nan 8.250 nan 0.000 0.446 33 L N 0.115 121.407 121.223 0.116 0.000 2.012 33 L HA -0.091 4.248 4.340 -0.002 0.000 0.210 33 L C 1.983 178.968 176.870 0.192 0.000 1.073 33 L CA 1.674 56.592 54.840 0.129 0.000 0.748 33 L CB -0.832 41.311 42.059 0.140 0.000 0.891 33 L HN 0.247 nan 8.230 nan 0.000 0.431 34 F N 0.624 120.633 119.950 0.098 0.000 2.065 34 F HA -0.272 4.253 4.527 -0.002 0.000 0.298 34 F C 2.790 178.649 175.800 0.098 0.000 1.112 34 F CA 2.216 60.284 58.000 0.113 0.000 1.212 34 F CB -0.662 38.439 39.000 0.169 0.000 0.975 34 F HN 0.139 nan 8.300 nan 0.000 0.476 35 R N 0.830 121.244 120.500 -0.144 0.000 2.096 35 R HA -0.215 4.124 4.340 -0.002 0.000 0.240 35 R C 1.889 178.203 176.300 0.024 0.000 1.139 35 R CA 2.036 58.012 56.100 -0.207 0.000 0.952 35 R CB -1.031 29.143 30.300 -0.209 0.000 0.854 35 R HN 0.342 nan 8.270 nan 0.000 0.436 36 N N 0.240 118.976 118.700 0.059 0.000 2.188 36 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 36 N C 1.924 177.536 175.510 0.172 0.000 1.018 36 N CA 1.411 54.565 53.050 0.173 0.000 0.858 36 N CB -0.656 37.874 38.487 0.072 0.000 0.989 36 N HN 0.268 nan 8.380 nan 0.000 0.426 37 C N -0.058 119.293 119.300 0.085 0.000 2.457 37 C HA 0.015 4.474 4.460 -0.002 0.000 0.278 37 C C 2.930 177.907 174.990 -0.022 0.000 1.309 37 C CA -0.163 58.891 59.018 0.060 0.000 1.735 37 C CB -1.020 26.783 27.740 0.105 0.000 1.992 37 C HN 0.515 nan 8.230 nan 0.000 0.493 38 C N 0.172 119.403 119.300 -0.115 0.000 2.413 38 C HA -0.147 4.312 4.460 -0.002 0.000 0.276 38 C C 2.566 177.443 174.990 -0.187 0.000 1.236 38 C CA 1.267 60.197 59.018 -0.148 0.000 1.735 38 C CB -1.529 26.081 27.740 -0.217 0.000 2.031 38 C HN 0.647 nan 8.230 nan 0.000 0.474 39 L N 1.887 122.996 121.223 -0.190 0.000 2.012 39 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 39 L C 2.600 179.259 176.870 -0.352 0.000 1.073 39 L CA 2.423 56.966 54.840 -0.494 0.000 0.748 39 L CB -1.077 40.818 42.059 -0.272 0.000 0.891 39 L HN 0.297 nan 8.230 nan 0.000 0.431 40 A N -1.203 121.508 122.820 -0.183 0.000 1.883 40 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 40 A C 2.281 179.771 177.584 -0.158 0.000 1.186 40 A CA 2.268 54.208 52.037 -0.162 0.000 0.624 40 A CB -1.185 17.772 19.000 -0.072 0.000 0.822 40 A HN 0.325 nan 8.150 nan 0.000 0.444 41 V N -0.190 119.643 119.914 -0.135 0.000 2.358 41 V HA -0.231 3.887 4.120 -0.002 0.000 0.246 41 V C 2.531 178.521 176.094 -0.174 0.000 1.047 41 V CA 1.951 64.179 62.300 -0.121 0.000 1.035 41 V CB -0.710 31.063 31.823 -0.082 0.000 0.658 41 V HN 0.555 nan 8.190 nan 0.000 0.452 42 L N -0.065 121.008 121.223 -0.250 0.000 2.217 42 L HA -0.080 4.259 4.340 -0.002 0.000 0.211 42 L C 1.992 178.681 176.870 -0.302 0.000 1.107 42 L CA 1.403 56.064 54.840 -0.297 0.000 0.783 42 L CB -0.430 41.394 42.059 -0.393 0.000 0.919 42 L HN 0.386 nan 8.230 nan 0.000 0.442 43 N N -0.031 118.470 118.700 -0.331 0.000 2.295 43 N HA 0.081 4.820 4.740 -0.002 0.000 0.221 43 N C 1.479 176.892 175.510 -0.162 0.000 1.129 43 N CA 0.296 53.175 53.050 -0.285 0.000 0.836 43 N CB 0.470 38.733 38.487 -0.373 0.000 1.040 43 N HN 0.219 nan 8.380 nan 0.000 0.494 44 A N 0.209 122.946 122.820 -0.139 0.000 2.019 44 A HA 0.057 4.376 4.320 -0.002 0.000 0.219 44 A C 1.381 178.923 177.584 -0.071 0.000 1.164 44 A CA 0.899 52.880 52.037 -0.094 0.000 0.644 44 A CB -0.635 18.316 19.000 -0.082 0.000 0.805 44 A HN 0.363 nan 8.150 nan 0.000 0.449 51 S N 1.042 116.746 115.700 0.005 0.000 2.575 51 S HA 0.413 4.882 4.470 -0.002 0.000 0.230 51 S C 1.740 176.434 174.600 0.157 0.000 1.062 51 S CA 0.466 58.689 58.200 0.039 0.000 0.913 51 S CB 0.523 63.837 63.200 0.189 0.000 0.837 51 S HN 0.520 nan 8.310 nan 0.000 0.487 52 A N 2.108 124.994 122.820 0.110 0.000 2.066 52 A HA -0.057 4.262 4.320 -0.002 0.000 0.218 52 A C 1.390 179.022 177.584 0.080 0.000 1.157 52 A CA 1.694 53.794 52.037 0.105 0.000 0.670 52 A CB -0.331 18.712 19.000 0.072 0.000 0.804 52 A HN 0.570 nan 8.150 nan 0.000 0.453 53 D N -0.937 119.492 120.400 0.047 0.000 2.473 53 D HA 0.044 4.683 4.640 -0.002 0.000 0.230 53 D C 1.423 177.728 176.300 0.009 0.000 1.097 53 D CA 0.451 54.467 54.000 0.025 0.000 0.861 53 D CB -0.545 40.260 40.800 0.008 0.000 1.114 53 D HN 0.506 nan 8.370 nan 0.000 0.500 54 I N -2.115 118.439 120.570 -0.026 0.000 2.617 54 I HA 0.046 4.215 4.170 -0.002 0.000 0.256 54 I C 1.576 177.688 176.117 -0.009 0.000 1.167 54 I CA 0.807 62.079 61.300 -0.048 0.000 1.469 54 I CB -0.467 37.460 38.000 -0.121 0.000 1.098 54 I HN -0.123 nan 8.210 nan 0.000 0.436 55 Y N 1.095 121.443 120.300 0.079 0.000 2.373 55 Y HA -0.077 4.472 4.550 -0.002 0.000 0.293 55 Y C 1.796 177.740 175.900 0.074 0.000 1.129 55 Y CA 0.642 58.793 58.100 0.085 0.000 1.226 55 Y CB -0.134 38.362 38.460 0.061 0.000 1.000 55 Y HN 0.204 nan 8.280 nan 0.000 0.549 56 D N -1.167 119.340 120.400 0.179 0.000 2.347 56 D HA -0.050 4.589 4.640 -0.002 0.000 0.213 56 D C 1.817 178.135 176.300 0.030 0.000 0.985 56 D CA 0.666 54.723 54.000 0.095 0.000 0.879 56 D CB 0.154 40.992 40.800 0.063 0.000 0.919 56 D HN 0.156 nan 8.370 nan 0.000 0.526 57 S N -0.576 115.119 115.700 -0.008 0.000 2.439 57 S HA -0.007 4.462 4.470 -0.002 0.000 0.224 57 S C 0.522 174.939 174.600 -0.305 0.000 1.029 57 S CA 0.150 58.240 58.200 -0.183 0.000 0.946 57 S CB 0.174 63.207 63.200 -0.279 0.000 0.797 57 S HN 0.259 nan 8.310 nan 0.000 0.504 58 Y N 1.652 121.980 120.300 0.046 0.000 2.724 58 Y HA 0.397 4.946 4.550 -0.002 0.000 0.370 58 Y C 1.188 177.170 175.900 0.137 0.000 0.978 58 Y CA -0.742 57.404 58.100 0.077 0.000 1.443 58 Y CB 0.003 38.486 38.460 0.038 0.000 1.386 58 Y HN 0.001 nan 8.280 nan 0.000 0.557 59 K N -0.013 120.496 120.400 0.182 0.000 2.209 59 K HA -0.149 4.170 4.320 -0.002 0.000 0.204 59 K C 0.768 177.452 176.600 0.140 0.000 1.048 59 K CA 1.393 57.770 56.287 0.149 0.000 0.940 59 K CB 0.151 32.701 32.500 0.082 0.000 0.729 59 K HN 0.422 nan 8.250 nan 0.000 0.451 60 D N -0.178 120.312 120.400 0.149 0.000 2.349 60 D HA -0.063 4.576 4.640 -0.002 0.000 0.224 60 D C 0.015 176.405 176.300 0.149 0.000 1.029 60 D CA 0.179 54.249 54.000 0.117 0.000 0.879 60 D CB 0.000 40.857 40.800 0.094 0.000 0.906 60 D HN 0.040 nan 8.370 nan 0.000 0.528 61 F N 2.009 122.011 119.950 0.088 0.000 2.495 61 F HA 0.275 4.801 4.527 -0.002 0.000 0.365 61 F C 0.267 176.069 175.800 0.003 0.000 1.090 61 F CA -0.166 57.866 58.000 0.052 0.000 1.235 61 F CB 0.728 39.761 39.000 0.054 0.000 1.119 61 F HN -0.340 nan 8.300 nan 0.000 0.562 62 E N 4.136 123.756 120.200 -0.968 0.000 2.413 62 E HA 0.550 4.899 4.350 -0.002 0.000 0.277 62 E C -1.614 174.426 176.600 -0.933 0.000 0.958 62 E CA -0.777 55.119 56.400 -0.841 0.000 0.779 62 E CB 1.969 31.448 29.700 -0.369 0.000 1.278 62 E HN 0.538 nan 8.360 nan 0.000 0.456 63 V N 1.004 120.525 119.914 -0.654 0.000 2.850 63 V HA 0.835 4.954 4.120 -0.002 0.000 0.315 63 V C -0.727 175.282 176.094 -0.141 0.000 1.064 63 V CA -0.698 61.395 62.300 -0.343 0.000 0.979 63 V CB 1.801 33.472 31.823 -0.253 0.000 1.039 63 V HN 0.659 nan 8.190 nan 0.000 0.452 64 N N 2.301 121.023 118.700 0.036 0.000 2.594 64 N HA 0.448 5.187 4.740 -0.002 0.000 0.280 64 N C -1.304 174.321 175.510 0.192 0.000 1.156 64 N CA -0.390 52.747 53.050 0.146 0.000 0.831 64 N CB 1.062 39.590 38.487 0.069 0.000 1.379 64 N HN 0.845 nan 8.380 nan 0.000 0.536 65 I N 3.689 124.427 120.570 0.280 0.000 2.396 65 I HA 0.380 4.549 4.170 -0.002 0.000 0.289 65 I C 0.059 176.237 176.117 0.101 0.000 1.056 65 I CA -0.226 61.182 61.300 0.180 0.000 1.365 65 I CB 0.602 38.695 38.000 0.156 0.000 1.407 65 I HN 0.468 nan 8.210 nan 0.000 0.509 66 I N 6.299 126.913 120.570 0.073 0.000 2.656 66 I HA 0.341 4.510 4.170 -0.002 0.000 0.292 66 I C -0.494 175.643 176.117 0.033 0.000 1.144 66 I CA -0.796 60.533 61.300 0.048 0.000 1.038 66 I CB 1.794 39.825 38.000 0.051 0.000 1.244 66 I HN 0.520 nan 8.210 nan 0.000 0.420 67 R N 7.006 127.517 120.500 0.020 0.000 2.242 67 R HA 0.364 4.703 4.340 -0.002 0.000 0.334 67 R C -0.743 175.567 176.300 0.017 0.000 1.071 67 R CA -0.376 55.732 56.100 0.015 0.000 0.922 67 R CB 0.444 30.747 30.300 0.006 0.000 1.023 67 R HN 0.583 nan 8.270 nan 0.000 0.458 68 R N 2.507 123.019 120.500 0.019 0.000 2.700 68 R HA 0.161 4.500 4.340 -0.002 0.000 0.253 68 R C 1.125 177.434 176.300 0.015 0.000 1.091 68 R CA -0.653 55.458 56.100 0.018 0.000 1.104 68 R CB 0.471 30.785 30.300 0.023 0.000 1.202 68 R HN 0.624 nan 8.270 nan 0.000 0.532 69 E N 0.913 121.121 120.200 0.013 0.000 2.110 69 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 69 E C 1.356 177.963 176.600 0.011 0.000 0.988 69 E CA 0.986 57.393 56.400 0.011 0.000 0.804 69 E CB 0.223 29.929 29.700 0.010 0.000 0.745 69 E HN 0.133 nan 8.360 nan 0.000 0.458 70 R N -0.072 120.436 120.500 0.014 0.000 2.299 70 R HA 0.157 4.496 4.340 -0.002 0.000 0.197 70 R C 0.735 177.044 176.300 0.016 0.000 0.971 70 R CA 0.663 56.772 56.100 0.015 0.000 1.030 70 R CB 0.734 31.044 30.300 0.017 0.000 0.932 70 R HN 0.200 nan 8.270 nan 0.000 0.477 71 G N 0.243 109.053 108.800 0.016 0.000 2.359 71 G HA2 -0.056 3.903 3.960 -0.002 0.000 0.303 71 G HA3 -0.056 3.903 3.960 -0.002 0.000 0.303 71 G C -1.027 173.885 174.900 0.021 0.000 1.293 71 G CA -1.047 44.063 45.100 0.017 0.000 0.964 71 G HN -0.063 nan 8.290 nan 0.000 0.531 72 I N 0.922 121.505 120.570 0.021 0.000 2.648 72 I HA 0.304 4.473 4.170 -0.002 0.000 0.284 72 I C 0.242 176.383 176.117 0.039 0.000 1.153 72 I CA 0.072 61.388 61.300 0.026 0.000 1.426 72 I CB 0.819 38.831 38.000 0.020 0.000 1.381 72 I HN 0.308 nan 8.210 nan 0.000 0.571 73 K N 5.516 125.945 120.400 0.050 0.000 2.316 73 K HA 0.468 4.787 4.320 -0.002 0.000 0.251 73 K C -0.945 175.709 176.600 0.090 0.000 0.934 73 K CA -1.064 55.263 56.287 0.065 0.000 0.802 73 K CB 2.599 35.134 32.500 0.059 0.000 1.171 73 K HN 0.316 nan 8.250 nan 0.000 0.426 74 L N 2.564 123.854 121.223 0.112 0.000 2.272 74 L HA 0.255 4.594 4.340 -0.002 0.000 0.284 74 L C -0.264 176.685 176.870 0.132 0.000 1.045 74 L CA 0.139 55.071 54.840 0.154 0.000 0.842 74 L CB 0.265 42.440 42.059 0.194 0.000 1.224 74 L HN 0.468 nan 8.230 nan 0.000 0.430 75 E N 5.543 125.810 120.200 0.112 0.000 2.289 75 E HA 0.349 4.698 4.350 -0.002 0.000 0.278 75 E C -1.043 175.597 176.600 0.067 0.000 1.032 75 E CA -0.316 56.133 56.400 0.082 0.000 0.854 75 E CB 1.228 30.959 29.700 0.053 0.000 1.046 75 E HN 0.558 nan 8.360 nan 0.000 0.409 76 L N 4.599 125.881 121.223 0.099 0.000 2.313 76 L HA 0.473 4.812 4.340 -0.002 0.000 0.283 76 L C -0.488 176.430 176.870 0.081 0.000 1.013 76 L CA -0.820 54.096 54.840 0.126 0.000 0.816 76 L CB 0.961 43.210 42.059 0.317 0.000 1.236 76 L HN 0.398 nan 8.230 nan 0.000 0.419 77 I N 3.213 123.768 120.570 -0.025 0.000 2.378 77 I HA 0.225 4.394 4.170 -0.002 0.000 0.291 77 I C 0.187 176.364 176.117 0.100 0.000 0.992 77 I CA -0.165 61.127 61.300 -0.013 0.000 1.154 77 I CB 1.270 39.215 38.000 -0.092 0.000 1.315 77 I HN 0.548 nan 8.210 nan 0.000 0.448 78 E N 3.972 124.241 120.200 0.116 0.000 2.228 78 E HA -0.176 4.173 4.350 -0.002 0.000 0.213 78 E C -2.260 174.522 176.600 0.303 0.000 1.282 78 E CA 0.160 56.663 56.400 0.172 0.000 0.707 78 E CB -1.355 28.443 29.700 0.163 0.000 1.150 78 E HN 0.350 nan 8.360 nan 0.000 0.362 79 P HA 0.235 nan 4.420 nan 0.000 0.276 79 P C -2.442 174.882 177.300 0.040 0.000 1.252 79 P CA -1.498 61.712 63.100 0.183 0.000 0.802 79 P CB 0.021 31.927 31.700 0.343 0.000 1.035 80 P HA 0.004 nan 4.420 nan 0.000 0.260 80 P C 0.671 178.058 177.300 0.144 0.000 1.172 80 P CA 0.663 63.687 63.100 -0.126 0.000 0.760 80 P CB 0.086 31.553 31.700 -0.387 0.000 0.773 81 E N 1.811 122.102 120.200 0.151 0.000 2.347 81 E HA -0.158 4.191 4.350 -0.002 0.000 0.196 81 E C 0.962 177.705 176.600 0.238 0.000 1.008 81 E CA 0.734 57.246 56.400 0.188 0.000 0.852 81 E CB -0.005 29.740 29.700 0.075 0.000 0.783 81 E HN 0.545 nan 8.360 nan 0.000 0.505 82 E N 0.721 121.002 120.200 0.133 0.000 2.333 82 E HA -0.112 4.237 4.350 -0.002 0.000 0.198 82 E C 1.562 178.172 176.600 0.017 0.000 1.007 82 E CA 0.862 57.300 56.400 0.063 0.000 0.845 82 E CB -0.013 29.696 29.700 0.014 0.000 0.766 82 E HN 0.224 nan 8.360 nan 0.000 0.507 83 A N -0.178 122.643 122.820 0.003 0.000 2.238 83 A HA 0.157 4.476 4.320 -0.002 0.000 0.208 83 A C -0.066 177.188 177.584 -0.550 0.000 1.177 83 A CA 0.215 52.072 52.037 -0.299 0.000 0.804 83 A CB -0.072 18.649 19.000 -0.464 0.000 0.823 83 A HN 0.106 nan 8.150 nan 0.000 0.482 84 F N -1.037 118.898 119.950 -0.024 0.000 2.563 84 F HA 0.520 5.046 4.527 -0.002 0.000 0.316 84 F C -0.246 175.550 175.800 -0.007 0.000 1.076 84 F CA -1.152 56.842 58.000 -0.011 0.000 0.921 84 F CB 2.432 41.430 39.000 -0.004 0.000 1.209 84 F HN -0.056 nan 8.300 nan 0.000 0.462 85 V N -0.785 119.227 119.914 0.162 0.000 2.443 85 V HA 0.681 4.800 4.120 -0.002 0.000 0.293 85 V C -0.543 175.612 176.094 0.101 0.000 1.021 85 V CA -0.902 61.456 62.300 0.098 0.000 0.848 85 V CB 0.694 32.544 31.823 0.044 0.000 0.998 85 V HN 0.967 nan 8.190 nan 0.000 0.424 86 D N 4.418 124.867 120.400 0.081 0.000 4.100 86 D HA -0.177 4.462 4.640 -0.002 0.000 0.138 86 D C 1.111 177.462 176.300 0.085 0.000 0.819 86 D CA 2.157 56.196 54.000 0.065 0.000 1.117 86 D CB -1.359 39.472 40.800 0.052 0.000 0.537 86 D HN 1.223 nan 8.370 nan 0.000 0.539 87 G N 0.352 109.202 108.800 0.082 0.000 4.144 87 G HA2 0.437 4.396 3.960 -0.002 0.000 0.297 87 G HA3 0.437 4.396 3.960 -0.002 0.000 0.297 87 G C -0.815 174.215 174.900 0.216 0.000 1.090 87 G CA -0.122 45.019 45.100 0.068 0.000 0.870 87 G HN 0.212 nan 8.290 nan 0.000 0.532 88 E N 0.452 120.817 120.200 0.274 0.000 2.165 88 E HA 0.435 4.784 4.350 -0.002 0.000 0.266 88 E C -0.051 176.677 176.600 0.213 0.000 0.889 88 E CA -0.558 55.982 56.400 0.232 0.000 0.756 88 E CB 1.993 31.761 29.700 0.113 0.000 1.131 88 E HN -0.025 nan 8.360 nan 0.000 0.411 89 V N 6.171 126.155 119.914 0.116 0.000 2.673 89 V HA 0.074 4.193 4.120 -0.002 0.000 0.303 89 V C 0.315 176.295 176.094 -0.191 0.000 1.046 89 V CA 0.115 62.210 62.300 -0.342 0.000 1.126 89 V CB 0.230 31.828 31.823 -0.374 0.000 0.934 89 V HN 0.718 nan 8.190 nan 0.000 0.487 90 I N 6.853 127.276 120.570 -0.246 0.000 2.752 90 I HA -0.044 4.125 4.170 -0.002 0.000 0.289 90 I C 1.369 177.423 176.117 -0.105 0.000 1.197 90 I CA 0.174 61.393 61.300 -0.135 0.000 1.432 90 I CB 0.996 38.915 38.000 -0.136 0.000 1.359 90 I HN 0.552 nan 8.210 nan 0.000 0.571 91 V N 6.467 126.347 119.914 -0.057 0.000 2.332 91 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 91 V C 2.319 178.394 176.094 -0.032 0.000 1.055 91 V CA 2.429 64.709 62.300 -0.034 0.000 1.038 91 V CB -1.139 30.676 31.823 -0.013 0.000 0.651 91 V HN 1.103 nan 8.190 nan 0.000 0.450 92 G N -0.195 108.584 108.800 -0.034 0.000 2.442 92 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.219 92 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.219 92 G C 1.557 176.433 174.900 -0.039 0.000 1.141 92 G CA 1.125 46.209 45.100 -0.026 0.000 0.763 92 G HN 0.507 nan 8.290 nan 0.000 0.554 93 I N -0.137 120.389 120.570 -0.074 0.000 2.202 93 I HA -0.132 4.037 4.170 -0.002 0.000 0.242 93 I C 2.831 178.908 176.117 -0.068 0.000 1.091 93 I CA 1.062 62.304 61.300 -0.096 0.000 1.368 93 I CB -0.311 37.584 38.000 -0.174 0.000 1.058 93 I HN 0.124 nan 8.210 nan 0.000 0.410 94 R N 1.354 121.815 120.500 -0.064 0.000 2.096 94 R HA -0.235 4.104 4.340 -0.002 0.000 0.240 94 R C 2.131 178.438 176.300 0.012 0.000 1.139 94 R CA 2.031 58.120 56.100 -0.019 0.000 0.952 94 R CB -0.209 30.085 30.300 -0.010 0.000 0.854 94 R HN 0.416 nan 8.270 nan 0.000 0.436 95 E N 0.275 120.479 120.200 0.006 0.000 2.118 95 E HA -0.209 4.139 4.350 -0.002 0.000 0.195 95 E C 2.118 178.735 176.600 0.028 0.000 0.992 95 E CA 1.398 57.809 56.400 0.019 0.000 0.804 95 E CB -0.107 29.602 29.700 0.015 0.000 0.741 95 E HN 0.410 nan 8.360 nan 0.000 0.458 96 L N 0.595 121.830 121.223 0.019 0.000 2.093 96 L HA -0.162 4.177 4.340 -0.002 0.000 0.208 96 L C 2.444 179.348 176.870 0.056 0.000 1.085 96 L CA 0.679 55.535 54.840 0.027 0.000 0.755 96 L CB -0.353 41.708 42.059 0.005 0.000 0.904 96 L HN 0.184 nan 8.230 nan 0.000 0.435 97 L N -0.419 120.841 121.223 0.061 0.000 2.046 97 L HA -0.206 4.133 4.340 -0.002 0.000 0.208 97 L C 2.536 179.528 176.870 0.203 0.000 1.077 97 L CA 1.389 56.306 54.840 0.127 0.000 0.747 97 L CB -0.552 41.573 42.059 0.109 0.000 0.896 97 L HN 0.308 nan 8.230 nan 0.000 0.432 98 E N -0.187 120.092 120.200 0.132 0.000 2.110 98 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 98 E C 2.328 178.980 176.600 0.087 0.000 0.988 98 E CA 1.404 57.869 56.400 0.108 0.000 0.804 98 E CB -0.051 29.687 29.700 0.064 0.000 0.745 98 E HN 0.384 nan 8.360 nan 0.000 0.458 99 S N 0.666 116.411 115.700 0.075 0.000 2.359 99 S HA -0.152 4.317 4.470 -0.002 0.000 0.224 99 S C 2.267 176.920 174.600 0.089 0.000 1.035 99 S CA 1.046 59.281 58.200 0.057 0.000 1.018 99 S CB -0.292 62.934 63.200 0.043 0.000 0.876 99 S HN 0.065 nan 8.310 nan 0.000 0.448 100 V N 1.898 121.900 119.914 0.146 0.000 2.252 100 V HA -0.191 3.928 4.120 -0.002 0.000 0.249 100 V C 2.299 178.543 176.094 0.250 0.000 1.056 100 V CA 1.826 64.257 62.300 0.219 0.000 1.022 100 V CB -0.717 31.271 31.823 0.275 0.000 0.641 100 V HN 0.343 nan 8.190 nan 0.000 0.445 101 L N 0.229 121.592 121.223 0.233 0.000 2.012 101 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 101 L C 2.628 179.470 176.870 -0.047 0.000 1.073 101 L CA 2.252 57.017 54.840 -0.125 0.000 0.748 101 L CB -0.876 40.954 42.059 -0.382 0.000 0.891 101 L HN 0.273 nan 8.230 nan 0.000 0.431 102 R N -0.547 119.959 120.500 0.009 0.000 2.094 102 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 102 R C 1.851 178.193 176.300 0.070 0.000 1.137 102 R CA 2.254 58.366 56.100 0.019 0.000 0.943 102 R CB -0.481 29.818 30.300 -0.002 0.000 0.850 102 R HN 0.447 nan 8.270 nan 0.000 0.433 103 D N 0.259 120.706 120.400 0.079 0.000 2.123 103 D HA -0.101 4.538 4.640 -0.002 0.000 0.200 103 D C 2.059 178.463 176.300 0.174 0.000 0.976 103 D CA 1.194 55.268 54.000 0.124 0.000 0.831 103 D CB -0.188 40.665 40.800 0.088 0.000 0.974 103 D HN 0.350 nan 8.370 nan 0.000 0.469 104 I N 0.692 121.346 120.570 0.141 0.000 2.179 104 I HA -0.225 3.944 4.170 -0.002 0.000 0.242 104 I C 2.443 178.623 176.117 0.104 0.000 1.088 104 I CA 0.772 62.153 61.300 0.136 0.000 1.357 104 I CB -0.131 37.969 38.000 0.168 0.000 1.051 104 I HN -0.034 nan 8.210 nan 0.000 0.409 105 L N -0.523 120.738 121.223 0.063 0.000 2.093 105 L HA -0.213 4.126 4.340 -0.002 0.000 0.208 105 L C 2.573 179.492 176.870 0.082 0.000 1.085 105 L CA 1.257 56.118 54.840 0.035 0.000 0.755 105 L CB -0.544 41.504 42.059 -0.019 0.000 0.904 105 L HN 0.216 nan 8.230 nan 0.000 0.435 106 F N 0.992 120.943 119.950 0.002 0.000 2.075 106 F HA -0.240 4.286 4.527 -0.002 0.000 0.297 106 F C 2.484 178.318 175.800 0.056 0.000 1.113 106 F CA 2.160 60.169 58.000 0.015 0.000 1.218 106 F CB -0.405 38.609 39.000 0.023 0.000 0.984 106 F HN -0.075 nan 8.300 nan 0.000 0.472 107 T N -0.251 114.418 114.554 0.192 0.000 2.777 107 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 107 T C 2.130 176.872 174.700 0.070 0.000 1.040 107 T CA 1.309 63.515 62.100 0.177 0.000 1.141 107 T CB -1.170 67.846 68.868 0.248 0.000 0.868 107 T HN 0.458 nan 8.240 nan 0.000 0.444 108 G N 0.973 109.802 108.800 0.048 0.000 2.448 108 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.219 108 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.219 108 G C 1.388 176.260 174.900 -0.045 0.000 1.127 108 G CA 0.478 45.590 45.100 0.020 0.000 0.766 108 G HN 0.507 nan 8.290 nan 0.000 0.552 109 E N -0.723 119.409 120.200 -0.114 0.000 2.400 109 E HA 0.138 4.487 4.350 -0.002 0.000 0.195 109 E C 2.501 178.946 176.600 -0.259 0.000 1.012 109 E CA -0.027 56.279 56.400 -0.157 0.000 0.875 109 E CB 0.264 29.878 29.700 -0.143 0.000 0.859 109 E HN 0.298 nan 8.360 nan 0.000 0.498 110 R N -0.715 119.540 120.500 -0.409 0.000 2.221 110 R HA 0.145 4.484 4.340 -0.002 0.000 0.195 110 R C -0.247 175.606 176.300 -0.746 0.000 0.956 110 R CA 0.313 55.996 56.100 -0.694 0.000 1.064 110 R CB 0.695 30.306 30.300 -1.149 0.000 1.049 110 R HN 0.014 nan 8.270 nan 0.000 0.534 111 Y N 0.531 120.768 120.300 -0.104 0.000 2.361 111 Y HA 0.252 4.801 4.550 -0.002 0.000 0.337 111 Y C 0.248 176.138 175.900 -0.016 0.000 0.965 111 Y CA -1.363 56.713 58.100 -0.040 0.000 1.091 111 Y CB 1.791 40.242 38.460 -0.016 0.000 1.182 111 Y HN -0.072 nan 8.280 nan 0.000 0.450 112 S N 0.847 116.635 115.700 0.146 0.000 2.632 112 S HA 0.149 4.618 4.470 -0.002 0.000 0.267 112 S C 1.037 175.705 174.600 0.114 0.000 1.276 112 S CA -0.636 57.624 58.200 0.100 0.000 0.998 112 S CB 1.338 64.585 63.200 0.077 0.000 0.953 112 S HN 0.858 nan 8.310 nan 0.000 0.547 113 E N 0.590 120.842 120.200 0.087 0.000 2.204 113 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 113 E C 1.442 178.094 176.600 0.087 0.000 0.990 113 E CA 1.437 57.882 56.400 0.075 0.000 0.821 113 E CB -0.410 29.329 29.700 0.064 0.000 0.750 113 E HN 0.835 nan 8.360 nan 0.000 0.477 114 T N 1.253 115.881 114.554 0.122 0.000 2.708 114 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 114 T C 1.219 176.014 174.700 0.159 0.000 1.037 114 T CA 1.334 63.546 62.100 0.185 0.000 1.146 114 T CB -0.309 68.652 68.868 0.155 0.000 0.865 114 T HN 0.178 nan 8.240 nan 0.000 0.435 115 D N 1.393 121.875 120.400 0.137 0.000 2.106 115 D HA -0.070 4.569 4.640 -0.002 0.000 0.191 115 D C 2.076 178.420 176.300 0.073 0.000 0.997 115 D CA 1.009 55.092 54.000 0.138 0.000 0.834 115 D CB -0.438 40.499 40.800 0.229 0.000 0.956 115 D HN 0.325 nan 8.370 nan 0.000 0.448 116 L N 0.370 121.619 121.223 0.044 0.000 2.217 116 L HA -0.059 4.280 4.340 -0.002 0.000 0.211 116 L C 2.199 179.039 176.870 -0.050 0.000 1.107 116 L CA 0.903 55.733 54.840 -0.017 0.000 0.783 116 L CB -0.168 41.890 42.059 -0.002 0.000 0.919 116 L HN -0.001 nan 8.230 nan 0.000 0.442 117 E N -1.322 118.814 120.200 -0.107 0.000 2.166 117 E HA -0.014 4.335 4.350 -0.002 0.000 0.192 117 E C 1.191 177.543 176.600 -0.413 0.000 0.967 117 E CA 0.461 56.668 56.400 -0.322 0.000 0.840 117 E CB 0.366 29.744 29.700 -0.536 0.000 0.795 117 E HN 0.525 nan 8.360 nan 0.000 0.470 118 H N -0.815 118.288 119.070 0.054 0.000 2.923 118 H HA 0.376 4.931 4.556 -0.002 0.000 0.268 118 H C 0.300 175.662 175.328 0.058 0.000 1.148 118 H CA 0.014 56.094 56.048 0.054 0.000 1.146 118 H CB 0.568 30.359 29.762 0.047 0.000 1.607 118 H HN 0.009 nan 8.280 nan 0.000 0.566 119 A N 1.787 124.685 122.820 0.130 0.000 2.386 119 A HA 0.162 4.481 4.320 -0.002 0.000 0.246 119 A C 0.359 178.007 177.584 0.105 0.000 1.089 119 A CA -0.279 51.826 52.037 0.113 0.000 0.790 119 A CB 0.197 19.254 19.000 0.096 0.000 1.042 119 A HN 0.381 nan 8.150 nan 0.000 0.497 120 D N -0.119 120.341 120.400 0.100 0.000 2.384 120 D HA 0.186 4.825 4.640 -0.002 0.000 0.244 120 D C 1.164 177.528 176.300 0.108 0.000 1.251 120 D CA 0.299 54.358 54.000 0.098 0.000 0.961 120 D CB 0.378 41.230 40.800 0.088 0.000 1.116 120 D HN 0.292 nan 8.370 nan 0.000 0.484 121 S N -0.293 115.473 115.700 0.110 0.000 2.359 121 S HA -0.243 4.226 4.470 -0.002 0.000 0.224 121 S C 2.028 176.717 174.600 0.147 0.000 1.035 121 S CA 1.582 59.857 58.200 0.125 0.000 1.018 121 S CB -0.964 62.309 63.200 0.120 0.000 0.876 121 S HN 0.603 nan 8.310 nan 0.000 0.448 122 A N 0.211 123.119 122.820 0.146 0.000 1.933 122 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 122 A C 2.347 180.061 177.584 0.217 0.000 1.175 122 A CA 2.233 54.381 52.037 0.185 0.000 0.628 122 A CB -1.376 17.712 19.000 0.147 0.000 0.814 122 A HN 0.612 nan 8.150 nan 0.000 0.444 123 T N 0.431 115.085 114.554 0.167 0.000 2.812 123 T HA -0.017 4.332 4.350 -0.002 0.000 0.264 123 T C 1.770 176.571 174.700 0.168 0.000 1.042 123 T CA 1.301 63.502 62.100 0.168 0.000 1.140 123 T CB -0.349 68.593 68.868 0.122 0.000 0.870 123 T HN 0.371 nan 8.240 nan 0.000 0.445 124 L N 0.885 122.188 121.223 0.134 0.000 2.131 124 L HA -0.097 4.242 4.340 -0.002 0.000 0.210 124 L C 2.801 179.758 176.870 0.145 0.000 1.092 124 L CA 1.041 55.942 54.840 0.102 0.000 0.759 124 L CB -0.996 41.120 42.059 0.095 0.000 0.903 124 L HN 0.288 nan 8.230 nan 0.000 0.435 125 T N -2.508 112.172 114.554 0.209 0.000 2.857 125 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 125 T C 1.904 176.786 174.700 0.303 0.000 1.048 125 T CA 0.859 63.112 62.100 0.254 0.000 1.139 125 T CB -0.263 68.773 68.868 0.281 0.000 0.874 125 T HN 0.352 nan 8.240 nan 0.000 0.455 126 H N 0.742 119.978 119.070 0.277 0.000 2.423 126 H HA 0.021 4.576 4.556 -0.002 0.000 0.297 126 H C 2.206 177.705 175.328 0.285 0.000 1.075 126 H CA 0.957 57.214 56.048 0.348 0.000 1.342 126 H CB -0.169 29.788 29.762 0.324 0.000 1.395 126 H HN 0.148 nan 8.280 nan 0.000 0.530 127 V N 0.315 120.376 119.914 0.245 0.000 2.295 127 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 127 V C 2.868 178.999 176.094 0.062 0.000 1.049 127 V CA 1.460 63.749 62.300 -0.017 0.000 1.024 127 V CB -0.643 30.980 31.823 -0.334 0.000 0.648 127 V HN 0.216 nan 8.190 nan 0.000 0.447 128 V N -0.419 119.557 119.914 0.104 0.000 2.287 128 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 128 V C 2.172 178.334 176.094 0.113 0.000 1.053 128 V CA 2.571 64.949 62.300 0.130 0.000 1.027 128 V CB -0.798 31.140 31.823 0.192 0.000 0.646 128 V HN 0.597 nan 8.190 nan 0.000 0.447 129 F N 1.658 121.520 119.950 -0.147 0.000 2.102 129 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 129 F C 2.180 177.834 175.800 -0.243 0.000 1.105 129 F CA 2.233 59.915 58.000 -0.530 0.000 1.239 129 F CB -0.491 37.941 39.000 -0.947 0.000 0.991 129 F HN 0.227 nan 8.300 nan 0.000 0.474 130 D N 0.424 120.737 120.400 -0.145 0.000 2.123 130 D HA -0.197 4.442 4.640 -0.002 0.000 0.196 130 D C 2.222 178.498 176.300 -0.040 0.000 0.992 130 D CA 1.850 55.851 54.000 0.003 0.000 0.833 130 D CB -0.290 40.804 40.800 0.490 0.000 0.954 130 D HN 0.448 nan 8.370 nan 0.000 0.455 131 I N -0.203 120.403 120.570 0.060 0.000 2.233 131 I HA -0.201 3.968 4.170 -0.002 0.000 0.243 131 I C 2.402 178.384 176.117 -0.226 0.000 1.093 131 I CA 0.456 61.729 61.300 -0.045 0.000 1.380 131 I CB -0.122 37.953 38.000 0.125 0.000 1.067 131 I HN 0.040 nan 8.210 nan 0.000 0.413 132 L N 0.318 121.433 121.223 -0.180 0.000 2.042 132 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 132 L C 2.780 179.472 176.870 -0.297 0.000 1.076 132 L CA 1.495 56.224 54.840 -0.185 0.000 0.749 132 L CB -0.616 41.395 42.059 -0.081 0.000 0.893 132 L HN 0.238 nan 8.230 nan 0.000 0.432 133 R N 0.379 120.592 120.500 -0.479 0.000 2.073 133 R HA -0.196 4.143 4.340 -0.002 0.000 0.234 133 R C 2.227 178.289 176.300 -0.397 0.000 1.134 133 R CA 1.771 57.567 56.100 -0.506 0.000 0.952 133 R CB -0.351 29.491 30.300 -0.763 0.000 0.850 133 R HN 0.398 nan 8.270 nan 0.000 0.433 134 N N 0.213 118.607 118.700 -0.510 0.000 2.223 134 N HA -0.151 4.588 4.740 -0.002 0.000 0.185 134 N C 1.246 176.517 175.510 -0.400 0.000 1.016 134 N CA 1.253 53.952 53.050 -0.585 0.000 0.863 134 N CB -0.007 37.670 38.487 -1.350 0.000 0.983 134 N HN 0.345 nan 8.380 nan 0.000 0.429 135 A N 0.822 123.442 122.820 -0.333 0.000 2.239 135 A HA 0.045 4.363 4.320 -0.002 0.000 0.209 135 A C 0.851 178.347 177.584 -0.146 0.000 1.171 135 A CA 0.238 52.156 52.037 -0.198 0.000 0.768 135 A CB -0.234 18.677 19.000 -0.148 0.000 0.790 135 A HN 0.462 nan 8.150 nan 0.000 0.478 136 R N -1.943 118.456 120.500 -0.168 0.000 3.758 136 R HA -0.156 4.183 4.340 -0.002 0.000 0.299 136 R C 0.768 177.012 176.300 -0.095 0.000 1.182 136 R CA 0.899 56.922 56.100 -0.129 0.000 0.809 136 R CB -2.835 27.407 30.300 -0.098 0.000 1.249 136 R HN 0.506 nan 8.270 nan 0.000 0.497 137 T N 0.202 114.699 114.554 -0.094 0.000 2.951 137 T HA 0.024 4.373 4.350 -0.002 0.000 0.268 137 T C 0.949 175.641 174.700 -0.014 0.000 1.073 137 T CA 0.741 62.816 62.100 -0.042 0.000 1.134 137 T CB 0.133 68.983 68.868 -0.031 0.000 0.884 137 T HN 0.214 nan 8.240 nan 0.000 0.479 138 L N 2.315 123.500 121.223 -0.064 0.000 2.257 138 L HA 0.456 4.795 4.340 -0.002 0.000 0.290 138 L C 0.063 176.846 176.870 -0.146 0.000 1.044 138 L CA -0.489 54.321 54.840 -0.051 0.000 0.810 138 L CB 0.857 42.857 42.059 -0.099 0.000 1.193 138 L HN -0.110 nan 8.230 nan 0.000 0.425 139 R N 4.182 124.659 120.500 -0.038 0.000 2.310 139 R HA 0.283 4.622 4.340 -0.002 0.000 0.316 139 R C -1.901 174.418 176.300 0.031 0.000 1.004 139 R CA -1.575 54.504 56.100 -0.035 0.000 0.900 139 R CB 1.494 31.808 30.300 0.024 0.000 1.152 139 R HN 0.329 nan 8.270 nan 0.000 0.513 140 P HA -0.070 nan 4.420 nan 0.000 0.237 140 P C 0.243 177.654 177.300 0.186 0.000 1.178 140 P CA 0.742 63.914 63.100 0.120 0.000 0.766 140 P CB 0.440 32.131 31.700 -0.014 0.000 0.876 141 Q N -0.172 119.695 119.800 0.112 0.000 2.222 141 Q HA 0.138 4.477 4.340 -0.002 0.000 0.206 141 Q C -0.040 176.024 176.000 0.106 0.000 0.877 141 Q CA 0.355 56.221 55.803 0.105 0.000 0.958 141 Q CB 0.488 29.258 28.738 0.053 0.000 1.075 141 Q HN 0.476 nan 8.270 nan 0.000 0.483 142 E N 1.166 121.454 120.200 0.146 0.000 2.199 142 E HA 0.292 4.641 4.350 -0.002 0.000 0.269 142 E C -0.716 175.920 176.600 0.059 0.000 0.899 142 E CA -0.366 56.084 56.400 0.083 0.000 0.772 142 E CB 1.725 31.462 29.700 0.062 0.000 1.155 142 E HN 0.131 nan 8.360 nan 0.000 0.408 143 E N 2.285 122.400 120.200 -0.142 0.000 2.345 143 E HA 0.216 4.565 4.350 -0.002 0.000 0.259 143 E C -2.322 173.978 176.600 -0.499 0.000 1.117 143 E CA -1.996 54.098 56.400 -0.510 0.000 0.913 143 E CB 0.318 29.746 29.700 -0.452 0.000 1.057 143 E HN 0.148 nan 8.360 nan 0.000 0.432 144 P HA -0.093 nan 4.420 nan 0.000 0.263 144 P C -0.436 176.559 177.300 -0.509 0.000 1.175 144 P CA 0.862 63.350 63.100 -1.019 0.000 0.761 144 P CB 0.252 31.453 31.700 -0.832 0.000 0.794 145 N N 0.583 119.128 118.700 -0.258 0.000 1.842 145 N HA 0.112 4.851 4.740 -0.002 0.000 0.226 145 N C -0.397 175.186 175.510 0.120 0.000 1.431 145 N CA -0.234 52.799 53.050 -0.028 0.000 0.722 145 N CB -0.236 38.227 38.487 -0.041 0.000 1.040 145 N HN 0.144 nan 8.380 nan 0.000 0.534 146 M N 2.374 122.179 119.600 0.342 0.000 2.088 146 M HA 0.439 4.918 4.480 -0.002 0.000 0.346 146 M C -1.520 174.827 176.300 0.078 0.000 1.111 146 M CA -0.906 54.500 55.300 0.177 0.000 1.017 146 M CB 1.362 34.029 32.600 0.111 0.000 1.568 146 M HN 0.013 nan 8.290 nan 0.000 0.445 147 V N 6.418 126.351 119.914 0.032 0.000 2.333 147 V HA 0.344 4.463 4.120 -0.002 0.000 0.274 147 V C -0.305 175.751 176.094 -0.064 0.000 1.028 147 V CA -0.845 61.437 62.300 -0.030 0.000 0.851 147 V CB 1.153 32.966 31.823 -0.017 0.000 1.000 147 V HN 0.598 nan 8.190 nan 0.000 0.456 148 V N 4.917 124.729 119.914 -0.170 0.000 2.470 148 V HA 0.150 4.269 4.120 -0.002 0.000 0.276 148 V C 0.256 176.119 176.094 -0.385 0.000 1.040 148 V CA -0.092 62.051 62.300 -0.262 0.000 1.008 148 V CB 0.935 32.494 31.823 -0.440 0.000 0.990 148 V HN 0.990 nan 8.190 nan 0.000 0.477 149 C N 6.144 125.326 119.300 -0.197 0.000 2.303 149 C HA 0.599 5.058 4.460 -0.002 0.000 0.326 149 C C -0.404 174.618 174.990 0.053 0.000 1.285 149 C CA -1.085 57.887 59.018 -0.076 0.000 1.675 149 C CB 0.347 28.184 27.740 0.163 0.000 2.289 149 C HN 0.835 nan 8.230 nan 0.000 0.512 150 W N 1.931 123.206 121.300 -0.040 0.000 2.761 150 W HA 0.731 5.391 4.660 -0.001 0.000 0.340 150 W C 0.335 176.913 176.519 0.098 0.000 1.072 150 W CA -0.342 56.962 57.345 -0.067 0.000 1.215 150 W CB 1.718 31.062 29.460 -0.192 0.000 1.420 150 W HN 1.056 nan 8.180 nan 0.000 0.519 151 G N -0.105 108.868 108.800 0.288 0.000 2.320 151 G HA2 0.432 4.391 3.960 -0.002 0.000 0.296 151 G HA3 0.432 4.391 3.960 -0.002 0.000 0.296 151 G C -0.787 174.153 174.900 0.066 0.000 1.306 151 G CA -0.391 44.836 45.100 0.212 0.000 0.836 151 G HN 0.596 nan 8.290 nan 0.000 0.517 152 G N -0.885 107.903 108.800 -0.020 0.000 2.441 152 G HA2 0.419 4.378 3.960 -0.002 0.000 0.243 152 G HA3 0.419 4.378 3.960 -0.002 0.000 0.243 152 G C 1.044 175.920 174.900 -0.039 0.000 1.281 152 G CA 0.714 45.759 45.100 -0.091 0.000 0.854 152 G HN 1.135 nan 8.290 nan 0.000 0.560 153 H N 0.243 119.259 119.070 -0.090 0.000 2.462 153 H HA 0.009 4.564 4.556 -0.002 0.000 0.292 153 H C 0.609 175.886 175.328 -0.085 0.000 1.049 153 H CA 1.120 57.127 56.048 -0.068 0.000 1.334 153 H CB 0.329 30.054 29.762 -0.062 0.000 1.404 153 H HN 0.307 nan 8.280 nan 0.000 0.544 154 S N 1.466 116.747 115.700 -0.698 0.000 2.622 154 S HA 0.542 5.011 4.470 -0.002 0.000 0.283 154 S C -0.310 174.089 174.600 -0.335 0.000 1.197 154 S CA -0.869 56.989 58.200 -0.569 0.000 1.146 154 S CB -0.637 62.108 63.200 -0.758 0.000 1.007 154 S HN 0.459 nan 8.310 nan 0.000 0.478 155 I N 1.929 122.363 120.570 -0.228 0.000 2.865 155 I HA 0.683 4.852 4.170 -0.002 0.000 0.302 155 I C -0.226 175.819 176.117 -0.121 0.000 1.140 155 I CA -1.262 59.939 61.300 -0.165 0.000 1.021 155 I CB 1.863 39.788 38.000 -0.126 0.000 1.233 155 I HN 0.509 nan 8.210 nan 0.000 0.427 156 N N 2.126 120.770 118.700 -0.093 0.000 2.327 156 N HA 0.056 4.795 4.740 -0.002 0.000 0.257 156 N C 0.525 176.027 175.510 -0.012 0.000 1.281 156 N CA -0.083 52.929 53.050 -0.062 0.000 0.942 156 N CB 0.510 38.964 38.487 -0.055 0.000 1.199 156 N HN 0.878 nan 8.380 nan 0.000 0.532 157 E N -0.806 119.393 120.200 -0.002 0.000 2.110 157 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 157 E C 1.597 178.240 176.600 0.071 0.000 0.988 157 E CA 1.120 57.549 56.400 0.048 0.000 0.804 157 E CB -0.089 29.624 29.700 0.022 0.000 0.745 157 E HN 0.574 nan 8.360 nan 0.000 0.458 158 I N 1.173 121.763 120.570 0.032 0.000 2.142 158 I HA -0.222 3.947 4.170 -0.002 0.000 0.240 158 I C 2.169 178.312 176.117 0.043 0.000 1.078 158 I CA 1.521 62.839 61.300 0.031 0.000 1.343 158 I CB -1.227 36.776 38.000 0.005 0.000 1.046 158 I HN 0.273 nan 8.210 nan 0.000 0.405 159 E N -0.139 120.068 120.200 0.012 0.000 2.058 159 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 159 E C 2.239 178.845 176.600 0.010 0.000 0.997 159 E CA 1.492 57.890 56.400 -0.003 0.000 0.801 159 E CB -0.354 29.305 29.700 -0.067 0.000 0.746 159 E HN 0.457 nan 8.360 nan 0.000 0.450 160 Y N 2.056 122.298 120.300 -0.097 0.000 2.145 160 Y HA -0.273 4.276 4.550 -0.002 0.000 0.286 160 Y C 2.344 178.186 175.900 -0.096 0.000 1.145 160 Y CA 1.975 60.003 58.100 -0.121 0.000 1.148 160 Y CB -0.094 38.304 38.460 -0.103 0.000 0.981 160 Y HN -0.161 nan 8.280 nan 0.000 0.507 161 K N -0.385 119.957 120.400 -0.096 0.000 2.103 161 K HA -0.266 4.053 4.320 -0.002 0.000 0.207 161 K C 2.067 178.583 176.600 -0.140 0.000 1.048 161 K CA 1.939 58.136 56.287 -0.150 0.000 0.930 161 K CB -1.263 31.229 32.500 -0.014 0.000 0.716 161 K HN 0.502 nan 8.250 nan 0.000 0.444 162 Y N 1.274 121.478 120.300 -0.160 0.000 2.181 162 Y HA -0.255 4.294 4.550 -0.002 0.000 0.288 162 Y C 2.285 178.075 175.900 -0.184 0.000 1.146 162 Y CA 2.631 60.667 58.100 -0.105 0.000 1.164 162 Y CB -0.801 37.638 38.460 -0.036 0.000 0.982 162 Y HN 0.373 nan 8.280 nan 0.000 0.515 163 T N -1.997 112.321 114.554 -0.393 0.000 2.788 163 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 163 T C 1.835 176.285 174.700 -0.415 0.000 1.044 163 T CA 1.708 63.391 62.100 -0.695 0.000 1.139 163 T CB -0.372 67.936 68.868 -0.933 0.000 0.867 163 T HN 0.333 nan 8.240 nan 0.000 0.454 164 K N 0.817 120.951 120.400 -0.443 0.000 2.057 164 K HA -0.086 4.233 4.320 -0.002 0.000 0.206 164 K C 2.191 178.692 176.600 -0.165 0.000 1.050 164 K CA 1.595 57.687 56.287 -0.325 0.000 0.935 164 K CB -0.232 32.028 32.500 -0.401 0.000 0.715 164 K HN 0.377 nan 8.250 nan 0.000 0.439 165 D N 0.625 120.923 120.400 -0.170 0.000 2.117 165 D HA -0.124 4.515 4.640 -0.002 0.000 0.197 165 D C 2.014 178.345 176.300 0.052 0.000 0.987 165 D CA 0.860 54.839 54.000 -0.034 0.000 0.829 165 D CB -0.308 40.447 40.800 -0.074 0.000 0.961 165 D HN -0.089 nan 8.370 nan 0.000 0.460 166 V N 1.042 120.876 119.914 -0.133 0.000 2.287 166 V HA -0.186 3.933 4.120 -0.002 0.000 0.248 166 V C 2.557 178.686 176.094 0.057 0.000 1.053 166 V CA 2.113 64.394 62.300 -0.031 0.000 1.027 166 V CB -1.071 30.782 31.823 0.050 0.000 0.646 166 V HN 0.255 nan 8.190 nan 0.000 0.447 167 G N -1.389 107.432 108.800 0.034 0.000 2.440 167 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.218 167 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.218 167 G C 1.539 176.441 174.900 0.004 0.000 1.154 167 G CA 1.224 46.338 45.100 0.023 0.000 0.767 167 G HN 0.571 nan 8.290 nan 0.000 0.552 168 Y N 1.113 121.348 120.300 -0.108 0.000 2.128 168 Y HA -0.214 4.335 4.550 -0.001 0.000 0.284 168 Y C 2.762 178.555 175.900 -0.179 0.000 1.154 168 Y CA 2.185 60.186 58.100 -0.165 0.000 1.149 168 Y CB -0.485 37.846 38.460 -0.215 0.000 0.976 168 Y HN 0.350 nan 8.280 nan 0.000 0.505 169 H N -0.368 118.559 119.070 -0.237 0.000 2.423 169 H HA -0.094 4.460 4.556 -0.002 0.000 0.297 169 H C 2.462 177.667 175.328 -0.205 0.000 1.075 169 H CA 1.852 57.724 56.048 -0.292 0.000 1.342 169 H CB -0.137 29.547 29.762 -0.129 0.000 1.395 169 H HN 0.415 nan 8.280 nan 0.000 0.530 170 I N 0.100 120.659 120.570 -0.018 0.000 2.179 170 I HA -0.171 3.998 4.170 -0.002 0.000 0.242 170 I C 2.824 178.909 176.117 -0.053 0.000 1.088 170 I CA 1.206 62.498 61.300 -0.014 0.000 1.357 170 I CB -0.467 37.539 38.000 0.011 0.000 1.051 170 I HN 0.215 nan 8.210 nan 0.000 0.409 171 G N 0.897 109.609 108.800 -0.146 0.000 2.442 171 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.219 171 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.219 171 G C 1.707 176.565 174.900 -0.070 0.000 1.141 171 G CA 0.412 45.390 45.100 -0.205 0.000 0.763 171 G HN 0.279 nan 8.290 nan 0.000 0.554 172 L N -0.068 121.009 121.223 -0.244 0.000 2.191 172 L HA -0.010 4.328 4.340 -0.002 0.000 0.212 172 L C 2.670 179.478 176.870 -0.104 0.000 1.103 172 L CA 0.639 55.341 54.840 -0.231 0.000 0.769 172 L CB -0.168 41.631 42.059 -0.434 0.000 0.908 172 L HN 0.137 nan 8.230 nan 0.000 0.438 173 R N 0.037 120.502 120.500 -0.058 0.000 2.310 173 R HA 0.121 4.460 4.340 -0.002 0.000 0.202 173 R C 1.271 177.619 176.300 0.080 0.000 0.933 173 R CA 0.760 56.858 56.100 -0.005 0.000 1.054 173 R CB 0.049 30.376 30.300 0.045 0.000 0.985 173 R HN 0.416 nan 8.270 nan 0.000 0.489 174 G N 1.469 110.323 108.800 0.091 0.000 2.148 174 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.254 174 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.254 174 G C 0.141 175.110 174.900 0.115 0.000 0.981 174 G CA 0.093 45.253 45.100 0.100 0.000 0.670 174 G HN 0.219 nan 8.290 nan 0.000 0.528 175 L N 0.251 121.563 121.223 0.149 0.000 2.399 175 L HA 0.440 4.779 4.340 -0.002 0.000 0.266 175 L C 0.551 177.528 176.870 0.179 0.000 1.114 175 L CA -1.088 53.820 54.840 0.114 0.000 0.804 175 L CB 0.582 42.687 42.059 0.077 0.000 1.146 175 L HN 0.048 nan 8.230 nan 0.000 0.451 176 N N 1.897 120.656 118.700 0.099 0.000 2.476 176 N HA 0.527 5.265 4.740 -0.002 0.000 0.275 176 N C -0.702 174.844 175.510 0.060 0.000 1.190 176 N CA -0.451 52.637 53.050 0.064 0.000 0.977 176 N CB 2.042 40.519 38.487 -0.016 0.000 1.200 176 N HN 0.322 nan 8.380 nan 0.000 0.515 177 I N 0.677 121.288 120.570 0.068 0.000 2.433 177 I HA 0.252 4.421 4.170 -0.002 0.000 0.292 177 I C -0.121 176.080 176.117 0.139 0.000 1.001 177 I CA -0.570 60.802 61.300 0.119 0.000 1.119 177 I CB 1.510 39.624 38.000 0.191 0.000 1.289 177 I HN 0.377 nan 8.210 nan 0.000 0.438 178 C N 6.417 125.793 119.300 0.126 0.000 2.345 178 C HA 0.830 5.289 4.460 -0.002 0.000 0.323 178 C C 0.455 175.591 174.990 0.244 0.000 1.276 178 C CA 0.114 59.237 59.018 0.175 0.000 1.543 178 C CB 0.518 28.355 27.740 0.161 0.000 2.211 178 C HN 1.020 nan 8.230 nan 0.000 0.493 179 T N 1.671 116.406 114.554 0.301 0.000 2.831 179 T HA 0.631 4.980 4.350 -0.002 0.000 0.287 179 T C 0.685 175.680 174.700 0.493 0.000 1.070 179 T CA 0.153 62.483 62.100 0.383 0.000 1.010 179 T CB 1.381 70.405 68.868 0.260 0.000 1.264 179 T HN 0.986 nan 8.240 nan 0.000 0.532 180 G N -0.539 108.588 108.800 0.546 0.000 3.371 180 G HA2 0.450 4.409 3.960 -0.002 0.000 0.248 180 G HA3 0.450 4.409 3.960 -0.002 0.000 0.248 180 G C 0.459 175.489 174.900 0.217 0.000 1.161 180 G CA -0.082 45.300 45.100 0.469 0.000 0.796 180 G HN 1.272 nan 8.290 nan 0.000 0.539 181 C N -2.692 116.715 119.300 0.178 0.000 0.168 181 C HA 0.335 4.794 4.460 -0.002 0.000 0.017 181 C C 1.130 176.172 174.990 0.088 0.000 0.171 181 C CA -0.330 58.752 59.018 0.106 0.000 0.499 181 C CB -0.891 26.890 27.740 0.068 0.000 3.212 181 C HN 2.203 nan 8.230 nan 0.000 1.118 182 G N 1.470 110.304 108.800 0.057 0.000 2.462 182 G HA2 0.387 4.346 3.960 -0.002 0.000 0.685 182 G HA3 0.387 4.346 3.960 -0.002 0.000 0.685 182 G C -2.917 172.014 174.900 0.051 0.000 1.295 182 G CA -0.164 44.962 45.100 0.043 0.000 0.941 182 G HN 1.025 nan 8.290 nan 0.000 0.554 183 P HA 0.562 nan 4.420 nan 0.000 0.302 183 P C 1.367 178.691 177.300 0.040 0.000 1.307 183 P CA 1.488 64.601 63.100 0.022 0.000 0.754 183 P CB 0.383 32.081 31.700 -0.003 0.000 1.298 184 G N 0.054 108.843 108.800 -0.019 0.000 2.591 184 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.298 184 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.298 184 G C 1.139 176.124 174.900 0.141 0.000 1.195 184 G CA 1.041 46.150 45.100 0.014 0.000 0.989 184 G HN 0.695 nan 8.290 nan 0.000 0.551 185 A N -0.532 122.325 122.820 0.061 0.000 2.209 185 A HA 0.440 4.758 4.320 -0.002 0.000 0.212 185 A C 2.297 179.928 177.584 0.078 0.000 1.158 185 A CA 2.014 54.050 52.037 -0.002 0.000 0.742 185 A CB -0.313 18.674 19.000 -0.022 0.000 0.790 185 A HN 0.619 nan 8.150 nan 0.000 0.472 186 M N -1.527 118.142 119.600 0.114 0.000 2.428 186 M HA 0.148 4.627 4.480 -0.002 0.000 0.239 186 M C 1.786 178.157 176.300 0.118 0.000 1.121 186 M CA 0.711 56.096 55.300 0.141 0.000 1.019 186 M CB 0.330 33.019 32.600 0.149 0.000 1.485 186 M HN 0.417 nan 8.290 nan 0.000 0.484 187 K N 0.064 120.530 120.400 0.110 0.000 2.380 187 K HA 0.160 4.479 4.320 -0.002 0.000 0.200 187 K C 1.886 178.532 176.600 0.076 0.000 1.201 187 K CA 0.732 57.077 56.287 0.096 0.000 0.916 187 K CB -0.054 32.507 32.500 0.102 0.000 1.187 187 K HN 0.178 nan 8.250 nan 0.000 0.498 188 G N 2.415 111.276 108.800 0.102 0.000 2.529 188 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.219 188 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.219 188 G C -1.076 173.710 174.900 -0.191 0.000 1.177 188 G CA 1.037 46.022 45.100 -0.191 0.000 0.773 188 G HN 0.331 nan 8.290 nan 0.000 0.573 189 P HA -0.100 nan 4.420 nan 0.000 0.216 189 P C 2.165 179.463 177.300 -0.003 0.000 1.150 189 P CA 1.281 64.363 63.100 -0.030 0.000 0.843 189 P CB -0.122 31.630 31.700 0.085 0.000 0.787 190 M N -1.214 118.389 119.600 0.006 0.000 2.175 190 M HA -0.161 4.317 4.480 -0.002 0.000 0.264 190 M C 1.968 178.174 176.300 -0.156 0.000 1.063 190 M CA 1.827 57.104 55.300 -0.037 0.000 1.119 190 M CB -0.579 31.989 32.600 -0.052 0.000 1.377 190 M HN -0.085 nan 8.290 nan 0.000 0.415 191 K N 0.040 120.369 120.400 -0.118 0.000 2.025 191 K HA -0.064 4.255 4.320 -0.002 0.000 0.207 191 K C 2.143 178.682 176.600 -0.101 0.000 1.049 191 K CA 1.385 57.601 56.287 -0.119 0.000 0.933 191 K CB -0.557 31.898 32.500 -0.074 0.000 0.714 191 K HN 0.423 nan 8.250 nan 0.000 0.438 192 G N 1.398 110.141 108.800 -0.096 0.000 2.469 192 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 192 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 192 G C 1.634 176.542 174.900 0.013 0.000 1.150 192 G CA 1.138 46.213 45.100 -0.041 0.000 0.763 192 G HN 0.370 nan 8.290 nan 0.000 0.561 193 A N 0.040 122.837 122.820 -0.038 0.000 1.972 193 A HA 0.018 4.337 4.320 -0.002 0.000 0.219 193 A C 2.499 180.007 177.584 -0.128 0.000 1.169 193 A CA 2.327 54.291 52.037 -0.120 0.000 0.635 193 A CB -0.766 18.192 19.000 -0.070 0.000 0.810 193 A HN 0.303 nan 8.150 nan 0.000 0.446 194 T N 0.513 115.039 114.554 -0.045 0.000 2.788 194 T HA -0.091 4.258 4.350 -0.002 0.000 0.268 194 T C 1.742 176.486 174.700 0.072 0.000 1.044 194 T CA 1.346 63.461 62.100 0.025 0.000 1.139 194 T CB -0.246 68.553 68.868 -0.114 0.000 0.867 194 T HN 0.346 nan 8.240 nan 0.000 0.454 195 I N 1.552 122.156 120.570 0.058 0.000 2.202 195 I HA -0.020 4.148 4.170 -0.002 0.000 0.242 195 I C 2.923 179.164 176.117 0.206 0.000 1.091 195 I CA 1.319 62.686 61.300 0.111 0.000 1.368 195 I CB -1.899 36.130 38.000 0.048 0.000 1.058 195 I HN 0.284 nan 8.210 nan 0.000 0.410 196 G N 0.159 109.081 108.800 0.204 0.000 2.446 196 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.217 196 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.217 196 G C 1.622 176.564 174.900 0.071 0.000 1.168 196 G CA 0.911 46.001 45.100 -0.018 0.000 0.771 196 G HN 0.475 nan 8.290 nan 0.000 0.551 197 H N 0.352 119.457 119.070 0.059 0.000 2.353 197 H HA 0.024 4.578 4.556 -0.002 0.000 0.300 197 H C 2.976 178.335 175.328 0.051 0.000 1.090 197 H CA 0.561 56.643 56.048 0.057 0.000 1.327 197 H CB 0.142 29.973 29.762 0.115 0.000 1.383 197 H HN 0.450 nan 8.280 nan 0.000 0.508 198 A N 1.439 124.374 122.820 0.191 0.000 1.902 198 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 198 A C 2.127 179.761 177.584 0.084 0.000 1.181 198 A CA 1.451 53.557 52.037 0.116 0.000 0.623 198 A CB -0.246 18.809 19.000 0.092 0.000 0.818 198 A HN 0.306 nan 8.150 nan 0.000 0.443 199 K N -0.533 119.921 120.400 0.090 0.000 2.103 199 K HA -0.124 4.195 4.320 -0.002 0.000 0.207 199 K C 1.683 178.309 176.600 0.043 0.000 1.048 199 K CA 1.306 57.633 56.287 0.067 0.000 0.930 199 K CB -0.098 32.454 32.500 0.088 0.000 0.716 199 K HN 0.439 nan 8.250 nan 0.000 0.444 200 Q N 0.461 120.289 119.800 0.048 0.000 2.403 200 Q HA 0.057 4.396 4.340 -0.002 0.000 0.203 200 Q C -0.355 175.658 176.000 0.020 0.000 0.932 200 Q CA 0.100 55.920 55.803 0.027 0.000 0.945 200 Q CB 0.572 29.326 28.738 0.027 0.000 1.045 200 Q HN 0.169 nan 8.270 nan 0.000 0.511 201 R N -0.235 120.283 120.500 0.031 0.000 3.405 201 R HA -0.140 4.199 4.340 -0.002 0.000 0.258 201 R C -0.605 175.692 176.300 -0.005 0.000 1.030 201 R CA 0.235 56.346 56.100 0.018 0.000 0.691 201 R CB -2.916 27.389 30.300 0.009 0.000 1.093 201 R HN 0.031 nan 8.270 nan 0.000 0.448 202 V N 1.028 120.932 119.914 -0.016 0.000 2.439 202 V HA -0.006 4.113 4.120 -0.002 0.000 0.271 202 V C 1.973 178.014 176.094 -0.089 0.000 1.040 202 V CA 0.481 62.718 62.300 -0.105 0.000 1.002 202 V CB 1.457 33.110 31.823 -0.283 0.000 1.000 202 V HN 0.332 nan 8.190 nan 0.000 0.477 203 E N 3.756 123.908 120.200 -0.079 0.000 2.190 203 E HA 0.063 4.412 4.350 -0.002 0.000 0.191 203 E C 1.393 177.963 176.600 -0.051 0.000 0.978 203 E CA 0.615 56.989 56.400 -0.043 0.000 0.839 203 E CB 0.308 29.989 29.700 -0.031 0.000 0.787 203 E HN 0.820 nan 8.360 nan 0.000 0.473 204 G N 0.732 109.476 108.800 -0.093 0.000 4.928 204 G HA2 0.389 4.348 3.960 -0.002 0.000 0.321 204 G HA3 0.389 4.348 3.960 -0.002 0.000 0.321 204 G C -0.088 174.709 174.900 -0.172 0.000 1.455 204 G CA -0.153 44.891 45.100 -0.092 0.000 1.081 204 G HN 0.188 nan 8.290 nan 0.000 0.569 205 G N 0.679 109.343 108.800 -0.226 0.000 2.406 205 G HA2 0.432 4.391 3.960 -0.002 0.000 0.251 205 G HA3 0.432 4.391 3.960 -0.002 0.000 0.251 205 G C 0.008 174.633 174.900 -0.458 0.000 1.271 205 G CA -0.562 44.272 45.100 -0.444 0.000 0.859 205 G HN 0.467 nan 8.290 nan 0.000 0.540 206 R N 1.304 121.502 120.500 -0.502 0.000 2.295 206 R HA 0.289 4.628 4.340 -0.002 0.000 0.324 206 R C -1.446 174.552 176.300 -0.503 0.000 0.968 206 R CA -0.514 55.376 56.100 -0.351 0.000 0.837 206 R CB 1.528 31.741 30.300 -0.145 0.000 1.133 206 R HN 0.572 nan 8.270 nan 0.000 0.450 207 Y N 3.120 123.471 120.300 0.085 0.000 2.686 207 Y HA 0.228 4.777 4.550 -0.001 0.000 0.331 207 Y C -0.401 175.539 175.900 0.066 0.000 0.996 207 Y CA -0.984 57.165 58.100 0.081 0.000 1.293 207 Y CB 0.949 39.453 38.460 0.073 0.000 1.092 207 Y HN 0.345 nan 8.280 nan 0.000 0.524 208 L N 3.109 124.429 121.223 0.162 0.000 2.276 208 L HA 0.778 5.117 4.340 -0.002 0.000 0.286 208 L C 0.347 177.294 176.870 0.129 0.000 1.061 208 L CA -0.223 54.685 54.840 0.114 0.000 0.807 208 L CB 0.757 42.864 42.059 0.080 0.000 1.177 208 L HN 0.635 nan 8.230 nan 0.000 0.429 209 G N 6.423 115.280 108.800 0.094 0.000 2.417 209 G HA2 0.591 4.550 3.960 -0.002 0.000 0.320 209 G HA3 0.591 4.550 3.960 -0.002 0.000 0.320 209 G C -1.333 173.580 174.900 0.021 0.000 1.204 209 G CA -0.540 44.611 45.100 0.084 0.000 0.923 209 G HN 0.567 nan 8.290 nan 0.000 0.466 210 L N 2.155 123.362 121.223 -0.027 0.000 2.325 210 L HA 0.675 5.014 4.340 -0.002 0.000 0.281 210 L C 0.338 177.127 176.870 -0.135 0.000 1.004 210 L CA -0.566 54.177 54.840 -0.163 0.000 0.823 210 L CB 2.179 43.970 42.059 -0.447 0.000 1.236 210 L HN 0.596 nan 8.230 nan 0.000 0.415 211 T N 1.687 116.191 114.554 -0.083 0.000 2.654 211 T HA 0.716 5.065 4.350 -0.002 0.000 0.289 211 T C -1.762 172.921 174.700 -0.028 0.000 1.062 211 T CA -0.377 61.701 62.100 -0.036 0.000 1.041 211 T CB 2.124 70.996 68.868 0.007 0.000 1.417 211 T HN 0.758 nan 8.240 nan 0.000 0.510 212 E N -0.438 119.764 120.200 0.002 0.000 2.423 212 E HA 0.514 4.863 4.350 -0.002 0.000 0.280 212 E C -2.699 173.927 176.600 0.043 0.000 1.030 212 E CA -1.504 54.908 56.400 0.019 0.000 0.812 212 E CB 0.979 30.683 29.700 0.006 0.000 1.313 212 E HN 0.205 nan 8.360 nan 0.000 0.456 213 P HA -0.028 nan 4.420 nan 0.000 0.222 213 P C 1.099 178.451 177.300 0.087 0.000 1.147 213 P CA 1.799 64.947 63.100 0.079 0.000 0.790 213 P CB 0.147 31.895 31.700 0.081 0.000 0.780 214 G N -0.494 108.348 108.800 0.070 0.000 2.403 214 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.216 214 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.216 214 G C 1.342 176.287 174.900 0.074 0.000 1.154 214 G CA 0.353 45.499 45.100 0.077 0.000 0.784 214 G HN 0.239 nan 8.290 nan 0.000 0.538 215 I N 0.131 120.731 120.570 0.050 0.000 3.645 215 I HA 0.339 4.508 4.170 -0.002 0.000 0.300 215 I C 2.118 178.246 176.117 0.018 0.000 1.260 215 I CA -0.369 60.947 61.300 0.027 0.000 1.365 215 I CB 0.061 38.069 38.000 0.014 0.000 1.077 215 I HN 0.164 nan 8.210 nan 0.000 0.439 216 I N 0.439 121.029 120.570 0.034 0.000 2.264 216 I HA -0.332 3.837 4.170 -0.002 0.000 0.248 216 I C 2.359 178.470 176.117 -0.010 0.000 1.111 216 I CA 1.677 62.990 61.300 0.021 0.000 1.382 216 I CB -0.017 38.007 38.000 0.039 0.000 1.060 216 I HN 0.285 nan 8.210 nan 0.000 0.418 217 A N 0.238 123.052 122.820 -0.009 0.000 1.930 217 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 217 A C 2.388 179.902 177.584 -0.117 0.000 1.175 217 A CA 1.488 53.455 52.037 -0.116 0.000 0.627 217 A CB -0.742 18.118 19.000 -0.233 0.000 0.815 217 A HN 0.533 nan 8.150 nan 0.000 0.443 218 A N -0.782 121.995 122.820 -0.072 0.000 1.970 218 A HA 0.094 4.413 4.320 -0.002 0.000 0.216 218 A C 1.054 178.582 177.584 -0.094 0.000 1.170 218 A CA 0.885 52.869 52.037 -0.088 0.000 0.645 218 A CB -0.032 18.916 19.000 -0.088 0.000 0.816 218 A HN 0.495 nan 8.150 nan 0.000 0.447 219 E N 0.438 120.599 120.200 -0.065 0.000 3.303 219 E HA 0.234 4.583 4.350 -0.002 0.000 0.215 219 E C -2.830 173.760 176.600 -0.016 0.000 1.181 219 E CA -2.098 54.278 56.400 -0.040 0.000 0.998 219 E CB 1.401 31.081 29.700 -0.033 0.000 1.312 219 E HN 0.333 nan 8.360 nan 0.000 0.412 220 P HA 0.235 nan 4.420 nan 0.000 0.282 220 P C -2.672 174.618 177.300 -0.017 0.000 1.249 220 P CA -2.169 60.911 63.100 -0.033 0.000 0.806 220 P CB 0.355 32.015 31.700 -0.066 0.000 0.984 221 P HA 0.079 nan 4.420 nan 0.000 0.271 221 P C 0.092 177.382 177.300 -0.017 0.000 1.233 221 P CA 0.146 63.246 63.100 0.000 0.000 0.764 221 P CB 0.063 31.766 31.700 0.005 0.000 0.825 222 N N 4.870 123.564 118.700 -0.010 0.000 2.518 222 N HA 0.057 4.796 4.740 -0.002 0.000 0.266 222 N C -1.577 173.917 175.510 -0.026 0.000 1.196 222 N CA -1.578 51.458 53.050 -0.024 0.000 0.947 222 N CB 0.680 39.156 38.487 -0.018 0.000 1.098 222 N HN 0.144 nan 8.380 nan 0.000 0.450 223 P HA -0.026 nan 4.420 nan 0.000 0.239 223 P C 1.213 178.493 177.300 -0.034 0.000 1.184 223 P CA 0.696 63.773 63.100 -0.038 0.000 0.760 223 P CB -0.146 31.522 31.700 -0.054 0.000 0.884 224 I N -4.758 115.781 120.570 -0.052 0.000 2.614 224 I HA -0.036 4.133 4.170 -0.002 0.000 0.258 224 I C 0.475 176.560 176.117 -0.054 0.000 1.189 224 I CA 0.296 61.539 61.300 -0.095 0.000 1.462 224 I CB -0.862 37.034 38.000 -0.173 0.000 1.092 224 I HN -0.347 nan 8.210 nan 0.000 0.442 225 V N 5.106 125.025 119.914 0.008 0.000 2.509 225 V HA -0.095 4.024 4.120 -0.002 0.000 0.297 225 V C 1.090 177.242 176.094 0.097 0.000 1.014 225 V CA 0.864 63.213 62.300 0.082 0.000 1.127 225 V CB -0.136 31.726 31.823 0.065 0.000 0.925 225 V HN 0.691 nan 8.190 nan 0.000 0.480 226 N N 3.402 122.203 118.700 0.168 0.000 2.220 226 N HA 0.048 4.787 4.740 -0.002 0.000 0.195 226 N C 0.087 175.650 175.510 0.088 0.000 1.123 226 N CA -0.054 53.075 53.050 0.132 0.000 0.874 226 N CB 0.614 39.212 38.487 0.184 0.000 0.995 226 N HN 0.758 nan 8.380 nan 0.000 0.498 227 E N 0.530 120.782 120.200 0.086 0.000 2.283 227 E HA 0.282 4.631 4.350 -0.002 0.000 0.258 227 E C -1.670 174.957 176.600 0.045 0.000 0.893 227 E CA -0.772 55.657 56.400 0.048 0.000 0.798 227 E CB 2.141 31.861 29.700 0.034 0.000 1.242 227 E HN 0.044 nan 8.360 nan 0.000 0.414 228 L N 3.355 124.596 121.223 0.030 0.000 2.322 228 L HA 0.496 4.835 4.340 -0.002 0.000 0.281 228 L C -1.396 175.479 176.870 0.009 0.000 1.014 228 L CA -0.776 54.079 54.840 0.025 0.000 0.815 228 L CB 1.744 43.821 42.059 0.031 0.000 1.247 228 L HN 0.309 nan 8.230 nan 0.000 0.421 229 V N 6.182 126.094 119.914 -0.004 0.000 2.483 229 V HA 0.457 4.576 4.120 -0.002 0.000 0.297 229 V C -0.241 175.846 176.094 -0.012 0.000 1.027 229 V CA -0.619 61.671 62.300 -0.017 0.000 0.855 229 V CB 1.706 33.505 31.823 -0.040 0.000 0.995 229 V HN 0.518 nan 8.190 nan 0.000 0.424 230 I N 5.691 126.270 120.570 0.015 0.000 2.291 230 I HA 0.325 4.494 4.170 -0.002 0.000 0.290 230 I C -0.143 175.993 176.117 0.031 0.000 1.050 230 I CA -0.327 60.991 61.300 0.030 0.000 1.245 230 I CB 0.892 38.933 38.000 0.068 0.000 1.405 230 I HN 0.289 nan 8.210 nan 0.000 0.478 231 L N 9.128 130.354 121.223 0.004 0.000 2.456 231 L HA 0.316 4.655 4.340 -0.002 0.000 0.257 231 L C -1.145 175.743 176.870 0.030 0.000 1.162 231 L CA -1.704 53.142 54.840 0.010 0.000 0.808 231 L CB 0.399 42.439 42.059 -0.031 0.000 1.136 231 L HN 0.240 nan 8.230 nan 0.000 0.466 232 P HA -0.054 nan 4.420 nan 0.000 0.222 232 P C -0.814 176.505 177.300 0.032 0.000 1.153 232 P CA 0.811 63.937 63.100 0.044 0.000 0.798 232 P CB 0.358 32.080 31.700 0.037 0.000 0.796 233 D N -3.852 116.558 120.400 0.018 0.000 2.677 233 D HA 0.152 4.791 4.640 -0.002 0.000 0.298 233 D C 0.404 176.706 176.300 0.004 0.000 1.250 233 D CA -0.801 53.210 54.000 0.018 0.000 0.888 233 D CB -0.131 40.681 40.800 0.021 0.000 1.397 233 D HN -0.289 nan 8.370 nan 0.000 0.461 234 I N -0.033 120.543 120.570 0.011 0.000 2.394 234 I HA -0.095 4.074 4.170 -0.002 0.000 0.251 234 I C 1.592 177.685 176.117 -0.041 0.000 1.136 234 I CA 1.553 62.847 61.300 -0.009 0.000 1.425 234 I CB -0.161 37.847 38.000 0.013 0.000 1.079 234 I HN 0.450 nan 8.210 nan 0.000 0.425 235 E N 0.351 120.547 120.200 -0.005 0.000 2.107 235 E HA -0.160 4.189 4.350 -0.002 0.000 0.191 235 E C 2.089 178.684 176.600 -0.008 0.000 0.982 235 E CA 1.114 57.515 56.400 0.003 0.000 0.809 235 E CB -0.127 29.624 29.700 0.084 0.000 0.756 235 E HN 0.392 nan 8.360 nan 0.000 0.459 236 K N 0.118 120.518 120.400 0.001 0.000 2.217 236 K HA -0.028 4.291 4.320 -0.002 0.000 0.202 236 K C 2.141 178.715 176.600 -0.044 0.000 1.051 236 K CA 0.640 56.929 56.287 0.004 0.000 0.952 236 K CB 0.046 32.551 32.500 0.008 0.000 0.736 236 K HN -0.030 nan 8.250 nan 0.000 0.453 237 R N 1.318 121.765 120.500 -0.089 0.000 2.062 237 R HA -0.054 4.285 4.340 -0.002 0.000 0.229 237 R C 2.099 178.273 176.300 -0.211 0.000 1.128 237 R CA 0.921 56.908 56.100 -0.189 0.000 0.960 237 R CB -0.205 29.985 30.300 -0.184 0.000 0.855 237 R HN 0.069 nan 8.270 nan 0.000 0.432 238 L N 0.758 121.882 121.223 -0.164 0.000 2.012 238 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 238 L C 2.650 179.477 176.870 -0.072 0.000 1.073 238 L CA 1.990 56.674 54.840 -0.260 0.000 0.748 238 L CB -0.524 40.901 42.059 -1.058 0.000 0.891 238 L HN 0.386 nan 8.230 nan 0.000 0.431 239 E N 0.144 120.346 120.200 0.004 0.000 2.085 239 E HA -0.254 4.095 4.350 -0.002 0.000 0.194 239 E C 2.192 178.832 176.600 0.066 0.000 0.994 239 E CA 1.251 57.750 56.400 0.165 0.000 0.801 239 E CB -0.032 29.764 29.700 0.161 0.000 0.743 239 E HN 0.451 nan 8.360 nan 0.000 0.453 240 A N 0.274 123.095 122.820 0.002 0.000 1.902 240 A HA -0.162 4.156 4.320 -0.002 0.000 0.217 240 A C 1.884 179.463 177.584 -0.010 0.000 1.181 240 A CA 1.346 53.361 52.037 -0.037 0.000 0.623 240 A CB -0.900 18.031 19.000 -0.114 0.000 0.818 240 A HN 0.348 nan 8.150 nan 0.000 0.443 241 F N 0.243 120.231 119.950 0.064 0.000 2.025 241 F HA -0.243 4.283 4.527 -0.002 0.000 0.297 241 F C 2.681 178.490 175.800 0.015 0.000 1.132 241 F CA 2.110 60.174 58.000 0.107 0.000 1.191 241 F CB -1.026 38.186 39.000 0.354 0.000 0.963 241 F HN 0.187 nan 8.300 nan 0.000 0.481 242 V N -1.679 118.404 119.914 0.281 0.000 2.809 242 V HA -0.067 4.052 4.120 -0.002 0.000 0.256 242 V C 2.208 178.236 176.094 -0.110 0.000 1.080 242 V CA 1.217 63.580 62.300 0.104 0.000 1.102 242 V CB -0.533 31.409 31.823 0.198 0.000 0.705 242 V HN 0.208 nan 8.190 nan 0.000 0.475 243 R N -0.153 120.213 120.500 -0.223 0.000 2.153 243 R HA 0.119 4.458 4.340 -0.002 0.000 0.218 243 R C 2.027 178.040 176.300 -0.479 0.000 1.072 243 R CA 1.462 57.204 56.100 -0.597 0.000 0.990 243 R CB -0.964 28.646 30.300 -1.151 0.000 0.889 243 R HN 0.611 nan 8.270 nan 0.000 0.452 244 C N 0.207 119.358 119.300 -0.248 0.000 2.611 244 C HA 0.383 4.841 4.460 -0.002 0.000 0.282 244 C C 1.368 176.144 174.990 -0.357 0.000 1.321 244 C CA -0.725 58.175 59.018 -0.197 0.000 1.747 244 C CB -0.502 27.205 27.740 -0.056 0.000 2.124 244 C HN 0.365 nan 8.230 nan 0.000 0.531 245 A N 0.262 122.926 122.820 -0.261 0.000 2.540 245 A HA 0.164 4.483 4.320 -0.002 0.000 0.239 245 A C 0.315 177.667 177.584 -0.387 0.000 1.061 245 A CA 0.581 52.451 52.037 -0.278 0.000 0.758 245 A CB -0.185 18.694 19.000 -0.202 0.000 0.991 245 A HN 0.783 nan 8.150 nan 0.000 0.502 246 H N 0.812 119.849 119.070 -0.055 0.000 2.874 246 H HA 0.410 4.965 4.556 -0.001 0.000 0.264 246 H C 0.938 176.218 175.328 -0.081 0.000 1.007 246 H CA 0.561 56.576 56.048 -0.054 0.000 1.207 246 H CB 0.943 30.680 29.762 -0.041 0.000 1.487 246 H HN 0.850 nan 8.280 nan 0.000 0.505 247 G N 0.198 108.979 108.800 -0.031 0.000 2.698 247 G HA2 0.543 4.502 3.960 -0.002 0.000 0.293 247 G HA3 0.543 4.502 3.960 -0.002 0.000 0.293 247 G C -1.678 173.109 174.900 -0.189 0.000 1.437 247 G CA -0.660 44.389 45.100 -0.086 0.000 0.852 247 G HN 0.067 nan 8.290 nan 0.000 0.499 248 I N 0.752 121.177 120.570 -0.241 0.000 2.499 248 I HA 0.419 4.588 4.170 -0.002 0.000 0.288 248 I C -0.616 175.297 176.117 -0.341 0.000 1.048 248 I CA -1.069 59.988 61.300 -0.405 0.000 1.062 248 I CB 2.405 40.062 38.000 -0.571 0.000 1.238 248 I HN 0.166 nan 8.210 nan 0.000 0.426 249 V N 7.286 126.974 119.914 -0.378 0.000 2.417 249 V HA 0.509 4.628 4.120 -0.002 0.000 0.291 249 V C -0.161 175.676 176.094 -0.428 0.000 1.024 249 V CA -0.418 61.645 62.300 -0.395 0.000 0.861 249 V CB 1.992 33.577 31.823 -0.398 0.000 0.985 249 V HN 0.467 nan 8.190 nan 0.000 0.436 250 I N 5.213 125.553 120.570 -0.383 0.000 2.439 250 I HA 0.469 4.638 4.170 -0.002 0.000 0.285 250 I C -0.739 175.305 176.117 -0.123 0.000 1.021 250 I CA -0.160 61.062 61.300 -0.131 0.000 1.091 250 I CB 1.429 39.460 38.000 0.051 0.000 1.242 250 I HN 0.387 nan 8.210 nan 0.000 0.439 251 F N 6.154 126.222 119.950 0.197 0.000 2.380 251 F HA 0.513 5.039 4.527 -0.002 0.000 0.319 251 F C -1.943 173.916 175.800 0.098 0.000 1.113 251 F CA -2.418 55.713 58.000 0.219 0.000 1.056 251 F CB -0.003 39.072 39.000 0.125 0.000 1.289 251 F HN 0.195 nan 8.300 nan 0.000 0.515 252 P HA 0.247 nan 4.420 nan 0.000 0.265 252 P C -0.298 176.796 177.300 -0.344 0.000 1.187 252 P CA 0.280 62.992 63.100 -0.647 0.000 0.766 252 P CB 0.435 31.417 31.700 -1.197 0.000 0.820 253 G N 0.794 109.398 108.800 -0.327 0.000 2.619 253 G HA2 0.586 4.545 3.960 -0.002 0.000 0.305 253 G HA3 0.586 4.545 3.960 -0.002 0.000 0.305 253 G C -0.422 174.098 174.900 -0.633 0.000 1.330 253 G CA -0.195 44.703 45.100 -0.338 0.000 0.789 253 G HN 0.591 nan 8.290 nan 0.000 0.487 254 G N -1.075 107.326 108.800 -0.665 0.000 2.882 254 G HA2 0.552 4.510 3.960 -0.002 0.000 0.164 254 G HA3 0.552 4.510 3.960 -0.002 0.000 0.164 254 G C 1.528 175.899 174.900 -0.880 0.000 1.429 254 G CA 0.988 45.455 45.100 -1.055 0.000 1.059 254 G HN 1.426 nan 8.290 nan 0.000 0.581 255 A N -0.758 121.834 122.820 -0.380 0.000 1.969 255 A HA 0.178 4.497 4.320 -0.002 0.000 0.218 255 A C 2.475 179.940 177.584 -0.198 0.000 1.169 255 A CA 2.125 54.089 52.037 -0.121 0.000 0.635 255 A CB -0.963 18.124 19.000 0.145 0.000 0.810 255 A HN 0.868 nan 8.150 nan 0.000 0.445 256 G N -0.963 107.729 108.800 -0.180 0.000 2.402 256 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 256 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 256 G C 1.524 176.252 174.900 -0.286 0.000 1.162 256 G CA 1.584 46.577 45.100 -0.178 0.000 0.777 256 G HN 0.432 nan 8.290 nan 0.000 0.539 257 T N 1.503 115.875 114.554 -0.302 0.000 2.904 257 T HA 0.171 4.520 4.350 -0.002 0.000 0.267 257 T C 2.776 177.276 174.700 -0.334 0.000 1.059 257 T CA 1.091 63.009 62.100 -0.304 0.000 1.137 257 T CB -0.175 68.581 68.868 -0.186 0.000 0.879 257 T HN 0.346 nan 8.240 nan 0.000 0.467 258 A N 1.747 124.297 122.820 -0.449 0.000 1.877 258 A HA -0.154 4.164 4.320 -0.002 0.000 0.216 258 A C 2.234 179.470 177.584 -0.580 0.000 1.186 258 A CA 1.857 53.492 52.037 -0.670 0.000 0.620 258 A CB -0.635 17.578 19.000 -1.313 0.000 0.822 258 A HN 0.589 nan 8.150 nan 0.000 0.443 259 E N -0.125 119.824 120.200 -0.418 0.000 2.058 259 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 259 E C 1.909 178.423 176.600 -0.142 0.000 0.997 259 E CA 1.620 57.961 56.400 -0.097 0.000 0.801 259 E CB -0.167 29.511 29.700 -0.036 0.000 0.746 259 E HN 0.747 nan 8.360 nan 0.000 0.450 260 E N 0.189 120.148 120.200 -0.401 0.000 2.077 260 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 260 E C 2.131 178.497 176.600 -0.390 0.000 0.989 260 E CA 1.036 56.986 56.400 -0.749 0.000 0.800 260 E CB -0.110 28.544 29.700 -1.743 0.000 0.746 260 E HN 0.214 nan 8.360 nan 0.000 0.452 261 L N 0.669 121.782 121.223 -0.184 0.000 2.056 261 L HA -0.152 4.187 4.340 -0.002 0.000 0.207 261 L C 1.935 178.878 176.870 0.121 0.000 1.078 261 L CA 1.422 56.301 54.840 0.065 0.000 0.749 261 L CB -0.190 41.888 42.059 0.032 0.000 0.901 261 L HN 0.151 nan 8.230 nan 0.000 0.433 262 L N -1.413 119.885 121.223 0.125 0.000 2.093 262 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 262 L C 2.480 179.492 176.870 0.237 0.000 1.085 262 L CA 1.696 56.666 54.840 0.217 0.000 0.755 262 L CB -1.420 40.831 42.059 0.320 0.000 0.904 262 L HN 0.405 nan 8.230 nan 0.000 0.435 263 Y N 0.648 121.010 120.300 0.104 0.000 2.070 263 Y HA -0.330 4.219 4.550 -0.002 0.000 0.280 263 Y C 2.612 178.476 175.900 -0.060 0.000 1.148 263 Y CA 1.965 60.112 58.100 0.079 0.000 1.125 263 Y CB -0.417 38.070 38.460 0.044 0.000 0.975 263 Y HN 0.081 nan 8.280 nan 0.000 0.492 264 L N 0.236 121.558 121.223 0.165 0.000 1.990 264 L HA -0.250 4.089 4.340 -0.002 0.000 0.213 264 L C 2.233 179.075 176.870 -0.046 0.000 1.072 264 L CA 1.986 56.891 54.840 0.109 0.000 0.755 264 L CB -0.984 41.288 42.059 0.355 0.000 0.889 264 L HN 0.399 nan 8.230 nan 0.000 0.432 265 L N -1.012 120.232 121.223 0.034 0.000 2.093 265 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 265 L C 2.559 179.406 176.870 -0.040 0.000 1.085 265 L CA 1.151 56.014 54.840 0.039 0.000 0.755 265 L CB -1.520 40.614 42.059 0.126 0.000 0.904 265 L HN 0.480 nan 8.230 nan 0.000 0.435 266 G N 0.543 109.296 108.800 -0.078 0.000 2.440 266 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 266 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 266 G C 1.600 176.289 174.900 -0.351 0.000 1.154 266 G CA 0.759 45.824 45.100 -0.059 0.000 0.767 266 G HN 0.269 nan 8.290 nan 0.000 0.552 267 I N 0.239 120.366 120.570 -0.739 0.000 2.202 267 I HA -0.064 4.105 4.170 -0.002 0.000 0.242 267 I C 2.548 178.527 176.117 -0.230 0.000 1.091 267 I CA 0.675 61.615 61.300 -0.600 0.000 1.368 267 I CB -0.118 37.438 38.000 -0.741 0.000 1.058 267 I HN 0.093 nan 8.210 nan 0.000 0.410 268 L N -0.334 120.783 121.223 -0.177 0.000 2.376 268 L HA -0.124 4.215 4.340 -0.002 0.000 0.219 268 L C 2.418 179.265 176.870 -0.039 0.000 1.133 268 L CA 0.801 55.585 54.840 -0.093 0.000 0.816 268 L CB -0.322 41.693 42.059 -0.074 0.000 0.933 268 L HN 0.314 nan 8.230 nan 0.000 0.449 269 M N -1.626 117.958 119.600 -0.026 0.000 2.394 269 M HA -0.091 4.388 4.480 -0.002 0.000 0.264 269 M C 0.872 177.189 176.300 0.028 0.000 1.073 269 M CA 0.488 55.787 55.300 -0.002 0.000 1.111 269 M CB -0.326 32.274 32.600 0.001 0.000 1.401 269 M HN 0.179 nan 8.290 nan 0.000 0.448 270 H N 1.526 120.568 119.070 -0.046 0.000 3.034 270 H HA -0.011 4.544 4.556 -0.002 0.000 0.324 270 H C -1.906 173.410 175.328 -0.020 0.000 1.015 270 H CA -0.827 55.208 56.048 -0.022 0.000 1.429 270 H CB 0.810 30.554 29.762 -0.030 0.000 1.429 270 H HN -0.051 nan 8.280 nan 0.000 0.585 271 P HA -0.177 nan 4.420 nan 0.000 0.218 271 P C 0.796 178.212 177.300 0.193 0.000 1.154 271 P CA 1.613 64.792 63.100 0.132 0.000 0.872 271 P CB 0.331 32.068 31.700 0.061 0.000 0.790 272 D N -1.938 118.675 120.400 0.354 0.000 2.310 272 D HA -0.077 4.561 4.640 -0.002 0.000 0.212 272 D C 1.155 177.469 176.300 0.023 0.000 0.965 272 D CA 0.826 54.889 54.000 0.104 0.000 0.879 272 D CB -0.623 40.140 40.800 -0.063 0.000 0.921 272 D HN 0.209 nan 8.370 nan 0.000 0.510 273 N N -0.061 118.656 118.700 0.028 0.000 2.205 273 N HA -0.004 4.735 4.740 -0.002 0.000 0.201 273 N C 1.362 176.849 175.510 -0.038 0.000 1.128 273 N CA 0.023 53.053 53.050 -0.033 0.000 0.867 273 N CB 0.432 38.880 38.487 -0.066 0.000 0.996 273 N HN 0.080 nan 8.380 nan 0.000 0.503 274 Q N 1.017 120.817 119.800 0.000 0.000 2.181 274 Q HA -0.136 4.203 4.340 -0.002 0.000 0.205 274 Q C 1.894 177.877 176.000 -0.029 0.000 0.980 274 Q CA 0.964 56.759 55.803 -0.015 0.000 0.862 274 Q CB -0.288 28.454 28.738 0.006 0.000 0.905 274 Q HN 0.622 nan 8.270 nan 0.000 0.429 275 R N 0.349 120.847 120.500 -0.003 0.000 2.193 275 R HA -0.050 4.289 4.340 -0.002 0.000 0.229 275 R C 0.538 176.763 176.300 -0.124 0.000 1.110 275 R CA 0.432 56.554 56.100 0.035 0.000 0.988 275 R CB -0.190 30.207 30.300 0.162 0.000 0.871 275 R HN 0.110 nan 8.270 nan 0.000 0.458 276 Q N 1.589 121.199 119.800 -0.316 0.000 2.361 276 Q HA 0.045 4.384 4.340 -0.002 0.000 0.276 276 Q C -0.665 175.019 176.000 -0.526 0.000 1.022 276 Q CA 0.378 55.752 55.803 -0.715 0.000 0.898 276 Q CB 1.535 30.007 28.738 -0.445 0.000 1.246 276 Q HN 0.123 nan 8.270 nan 0.000 0.410 277 S N 2.807 118.106 115.700 -0.668 0.000 2.448 277 S HA 0.513 4.982 4.470 -0.002 0.000 0.320 277 S C -1.186 173.289 174.600 -0.208 0.000 1.071 277 S CA -0.634 57.406 58.200 -0.266 0.000 1.113 277 S CB 0.068 63.218 63.200 -0.085 0.000 0.972 277 S HN 0.400 nan 8.310 nan 0.000 0.465 278 L N 7.974 129.109 121.223 -0.146 0.000 2.617 278 L HA 0.506 4.845 4.340 -0.002 0.000 0.259 278 L C -2.564 174.258 176.870 -0.078 0.000 0.995 278 L CA -1.254 53.521 54.840 -0.109 0.000 0.899 278 L CB 1.821 43.800 42.059 -0.133 0.000 1.181 278 L HN 0.418 nan 8.230 nan 0.000 0.437 279 P HA 0.256 nan 4.420 nan 0.000 0.271 279 P C -1.007 176.259 177.300 -0.058 0.000 1.226 279 P CA 0.005 63.085 63.100 -0.034 0.000 0.765 279 P CB 1.354 33.047 31.700 -0.012 0.000 0.835 280 V N 5.398 125.289 119.914 -0.037 0.000 2.483 280 V HA 0.375 4.494 4.120 -0.002 0.000 0.297 280 V C 0.058 176.129 176.094 -0.037 0.000 1.027 280 V CA -0.553 61.715 62.300 -0.055 0.000 0.855 280 V CB 1.907 33.730 31.823 0.001 0.000 0.995 280 V HN 0.406 nan 8.190 nan 0.000 0.424 281 I N 5.747 126.247 120.570 -0.117 0.000 2.418 281 I HA 0.436 4.605 4.170 -0.002 0.000 0.287 281 I C -0.628 175.348 176.117 -0.235 0.000 1.008 281 I CA -0.737 60.466 61.300 -0.162 0.000 1.104 281 I CB 1.824 39.705 38.000 -0.199 0.000 1.264 281 I HN 0.371 nan 8.210 nan 0.000 0.438 282 L N 5.313 126.375 121.223 -0.267 0.000 2.292 282 L HA 0.602 4.941 4.340 -0.002 0.000 0.284 282 L C 0.425 176.904 176.870 -0.652 0.000 1.065 282 L CA 0.327 54.916 54.840 -0.419 0.000 0.806 282 L CB 1.384 43.160 42.059 -0.473 0.000 1.175 282 L HN 0.644 nan 8.230 nan 0.000 0.431 283 T N 1.674 115.899 114.554 -0.548 0.000 2.932 283 T HA 0.853 5.202 4.350 -0.002 0.000 0.318 283 T C -0.671 174.140 174.700 0.186 0.000 1.265 283 T CA -0.096 61.827 62.100 -0.295 0.000 1.036 283 T CB 1.493 70.314 68.868 -0.079 0.000 1.209 283 T HN 0.832 nan 8.240 nan 0.000 0.484 284 G N 2.930 111.786 108.800 0.095 0.000 2.600 284 G HA2 0.728 4.687 3.960 -0.002 0.000 0.293 284 G HA3 0.728 4.687 3.960 -0.002 0.000 0.293 284 G C -3.320 171.029 174.900 -0.918 0.000 1.408 284 G CA -0.967 44.074 45.100 -0.098 0.000 0.782 284 G HN 0.607 nan 8.290 nan 0.000 0.482 285 P HA 0.307 nan 4.420 nan 0.000 0.277 285 P C 1.090 178.242 177.300 -0.247 0.000 1.276 285 P CA 0.621 63.334 63.100 -0.646 0.000 0.788 285 P CB 0.930 32.450 31.700 -0.299 0.000 1.114 286 A N 0.658 123.404 122.820 -0.122 0.000 1.940 286 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 286 A C 2.210 179.784 177.584 -0.017 0.000 1.176 286 A CA 2.532 54.544 52.037 -0.042 0.000 0.631 286 A CB -1.967 17.025 19.000 -0.013 0.000 0.814 286 A HN 0.658 nan 8.150 nan 0.000 0.446 287 S N 0.248 115.930 115.700 -0.030 0.000 2.474 287 S HA -0.106 4.363 4.470 -0.002 0.000 0.235 287 S C 1.705 176.306 174.600 0.001 0.000 0.997 287 S CA 1.346 59.537 58.200 -0.014 0.000 0.949 287 S CB -0.725 62.460 63.200 -0.026 0.000 0.766 287 S HN 0.960 nan 8.310 nan 0.000 0.517 288 S N 0.708 116.409 115.700 0.002 0.000 2.631 288 S HA 0.223 4.692 4.470 -0.002 0.000 0.217 288 S C 1.554 176.278 174.600 0.207 0.000 0.958 288 S CA -0.237 57.990 58.200 0.044 0.000 0.920 288 S CB -0.307 62.895 63.200 0.003 0.000 0.776 288 S HN 0.555 nan 8.310 nan 0.000 0.517 289 R N 1.557 122.152 120.500 0.158 0.000 2.073 289 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 289 R C 1.189 177.593 176.300 0.174 0.000 1.134 289 R CA 2.016 58.225 56.100 0.180 0.000 0.952 289 R CB -0.361 29.999 30.300 0.099 0.000 0.850 289 R HN 0.360 nan 8.270 nan 0.000 0.433 290 D N -0.526 119.946 120.400 0.120 0.000 2.144 290 D HA -0.205 4.434 4.640 -0.002 0.000 0.199 290 D C 1.567 177.920 176.300 0.088 0.000 0.984 290 D CA 1.132 55.186 54.000 0.091 0.000 0.834 290 D CB -0.414 40.425 40.800 0.065 0.000 0.955 290 D HN 0.321 nan 8.370 nan 0.000 0.465 291 Y N 0.529 120.804 120.300 -0.043 0.000 2.097 291 Y HA -0.287 4.262 4.550 -0.002 0.000 0.282 291 Y C 2.081 177.896 175.900 -0.143 0.000 1.152 291 Y CA 1.639 59.654 58.100 -0.143 0.000 1.136 291 Y CB -0.504 37.779 38.460 -0.295 0.000 0.975 291 Y HN -0.171 nan 8.280 nan 0.000 0.498 292 F N 0.924 120.973 119.950 0.164 0.000 2.186 292 F HA -0.111 4.415 4.527 -0.001 0.000 0.299 292 F C 2.330 178.131 175.800 0.001 0.000 1.090 292 F CA 1.724 59.761 58.000 0.062 0.000 1.307 292 F CB -0.662 38.419 39.000 0.136 0.000 1.019 292 F HN 0.147 nan 8.300 nan 0.000 0.489 293 E N -0.060 120.253 120.200 0.188 0.000 2.085 293 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 293 E C 2.393 179.030 176.600 0.062 0.000 0.994 293 E CA 1.194 57.663 56.400 0.115 0.000 0.801 293 E CB -0.331 29.421 29.700 0.087 0.000 0.743 293 E HN 0.364 nan 8.360 nan 0.000 0.453 294 A N 0.763 123.581 122.820 -0.004 0.000 1.968 294 A HA -0.106 4.212 4.320 -0.002 0.000 0.217 294 A C 2.090 179.650 177.584 -0.041 0.000 1.169 294 A CA 0.709 52.724 52.037 -0.036 0.000 0.638 294 A CB -0.306 18.641 19.000 -0.089 0.000 0.812 294 A HN 0.199 nan 8.150 nan 0.000 0.446 295 L N 0.051 121.196 121.223 -0.130 0.000 2.072 295 L HA -0.082 4.257 4.340 -0.002 0.000 0.205 295 L C 1.891 178.843 176.870 0.137 0.000 1.079 295 L CA 2.530 57.325 54.840 -0.074 0.000 0.752 295 L CB -0.513 41.391 42.059 -0.259 0.000 0.906 295 L HN 0.428 nan 8.230 nan 0.000 0.436 296 D N -0.695 119.801 120.400 0.159 0.000 2.117 296 D HA -0.257 4.382 4.640 -0.002 0.000 0.197 296 D C 2.120 178.520 176.300 0.167 0.000 0.987 296 D CA 1.375 55.513 54.000 0.229 0.000 0.829 296 D CB 0.034 40.974 40.800 0.234 0.000 0.961 296 D HN 0.514 nan 8.370 nan 0.000 0.460 297 E N -1.273 119.002 120.200 0.125 0.000 2.077 297 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 297 E C 1.930 178.597 176.600 0.112 0.000 0.989 297 E CA 0.642 57.099 56.400 0.095 0.000 0.800 297 E CB -0.294 29.451 29.700 0.074 0.000 0.746 297 E HN 0.368 nan 8.360 nan 0.000 0.452 298 F N 1.298 121.250 119.950 0.004 0.000 2.095 298 F HA -0.248 4.277 4.527 -0.002 0.000 0.298 298 F C 1.946 177.770 175.800 0.040 0.000 1.104 298 F CA 1.229 59.233 58.000 0.006 0.000 1.232 298 F CB -0.125 38.864 39.000 -0.018 0.000 0.987 298 F HN 0.047 nan 8.300 nan 0.000 0.475 299 I N 0.913 121.534 120.570 0.085 0.000 2.179 299 I HA -0.218 3.951 4.170 -0.002 0.000 0.242 299 I C 2.876 178.961 176.117 -0.054 0.000 1.088 299 I CA 1.606 62.918 61.300 0.019 0.000 1.357 299 I CB -2.292 35.842 38.000 0.223 0.000 1.051 299 I HN 0.309 nan 8.210 nan 0.000 0.409 300 G N 0.569 109.367 108.800 -0.003 0.000 2.440 300 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.218 300 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.218 300 G C 1.734 176.591 174.900 -0.071 0.000 1.154 300 G CA 0.988 46.072 45.100 -0.027 0.000 0.767 300 G HN 0.512 nan 8.290 nan 0.000 0.552 301 A N 0.013 122.771 122.820 -0.103 0.000 2.119 301 A HA 0.204 4.523 4.320 -0.002 0.000 0.216 301 A C 2.416 179.889 177.584 -0.185 0.000 1.152 301 A CA 2.268 54.235 52.037 -0.118 0.000 0.708 301 A CB -0.363 18.585 19.000 -0.087 0.000 0.805 301 A HN 0.520 nan 8.150 nan 0.000 0.460 302 T N -1.982 112.402 114.554 -0.284 0.000 3.234 302 T HA 0.155 4.504 4.350 -0.002 0.000 0.235 302 T C 1.648 176.239 174.700 -0.182 0.000 0.971 302 T CA 0.834 62.751 62.100 -0.305 0.000 1.292 302 T CB -0.681 67.846 68.868 -0.569 0.000 0.994 302 T HN 0.549 nan 8.240 nan 0.000 0.412 303 I N -0.862 119.617 120.570 -0.151 0.000 3.968 303 I HA 0.631 4.800 4.170 -0.002 0.000 0.328 303 I C 1.090 177.175 176.117 -0.053 0.000 1.290 303 I CA -0.134 61.120 61.300 -0.077 0.000 1.163 303 I CB -0.235 37.746 38.000 -0.032 0.000 1.024 303 I HN 0.668 nan 8.210 nan 0.000 0.413 304 G N 1.977 110.741 108.800 -0.059 0.000 2.592 304 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.684 304 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.684 304 G C -0.558 174.320 174.900 -0.038 0.000 1.291 304 G CA 0.026 45.098 45.100 -0.046 0.000 0.891 304 G HN 0.196 nan 8.290 nan 0.000 0.544 305 D N 0.230 120.604 120.400 -0.042 0.000 2.348 305 D HA 0.133 4.772 4.640 -0.002 0.000 0.216 305 D C 2.202 178.462 176.300 -0.067 0.000 0.970 305 D CA 1.326 55.293 54.000 -0.054 0.000 0.889 305 D CB 0.033 40.804 40.800 -0.050 0.000 0.912 305 D HN 0.593 nan 8.370 nan 0.000 0.524 306 E N 0.325 120.494 120.200 -0.051 0.000 2.265 306 E HA -0.051 4.298 4.350 -0.002 0.000 0.196 306 E C 1.834 178.403 176.600 -0.050 0.000 0.996 306 E CA 1.054 57.425 56.400 -0.049 0.000 0.832 306 E CB -0.082 29.596 29.700 -0.036 0.000 0.756 306 E HN 0.271 nan 8.360 nan 0.000 0.491 307 A N 0.611 123.408 122.820 -0.038 0.000 1.924 307 A HA 0.060 4.379 4.320 -0.002 0.000 0.211 307 A C 1.929 179.468 177.584 -0.075 0.000 1.198 307 A CA 0.345 52.380 52.037 -0.003 0.000 0.657 307 A CB -0.007 19.027 19.000 0.057 0.000 0.852 307 A HN 0.011 nan 8.150 nan 0.000 0.454 308 R N -0.165 120.247 120.500 -0.146 0.000 2.159 308 R HA -0.155 4.184 4.340 -0.002 0.000 0.237 308 R C 2.256 178.161 176.300 -0.659 0.000 1.131 308 R CA 1.415 57.257 56.100 -0.429 0.000 0.982 308 R CB -0.240 29.942 30.300 -0.197 0.000 0.868 308 R HN 0.677 nan 8.270 nan 0.000 0.453 309 Q N 0.915 120.509 119.800 -0.343 0.000 2.364 309 Q HA -0.079 4.260 4.340 -0.002 0.000 0.207 309 Q C 1.556 177.406 176.000 -0.250 0.000 0.970 309 Q CA 0.776 56.422 55.803 -0.261 0.000 0.888 309 Q CB 0.170 28.821 28.738 -0.146 0.000 0.951 309 Q HN 0.411 nan 8.270 nan 0.000 0.469 310 L N 0.354 121.424 121.223 -0.255 0.000 2.554 310 L HA 0.042 4.381 4.340 -0.002 0.000 0.226 310 L C 0.119 176.984 176.870 -0.008 0.000 1.137 310 L CA -0.032 54.754 54.840 -0.090 0.000 0.863 310 L CB -0.134 41.934 42.059 0.015 0.000 0.985 310 L HN 0.193 nan 8.230 nan 0.000 0.451 311 Y N -2.496 117.784 120.300 -0.034 0.000 2.609 311 Y HA 0.666 5.215 4.550 -0.002 0.000 0.342 311 Y C -0.609 175.253 175.900 -0.063 0.000 1.058 311 Y CA -2.090 55.979 58.100 -0.051 0.000 1.055 311 Y CB 1.057 39.491 38.460 -0.043 0.000 1.292 311 Y HN -0.254 nan 8.280 nan 0.000 0.476 312 K N 1.826 122.303 120.400 0.129 0.000 2.270 312 K HA 0.653 4.972 4.320 -0.002 0.000 0.255 312 K C -1.689 174.907 176.600 -0.007 0.000 0.936 312 K CA -0.648 55.650 56.287 0.018 0.000 0.809 312 K CB 1.356 33.817 32.500 -0.066 0.000 1.131 312 K HN 0.843 nan 8.250 nan 0.000 0.427 313 I N 5.923 126.470 120.570 -0.039 0.000 2.315 313 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 313 I C -0.352 175.637 176.117 -0.212 0.000 1.006 313 I CA -0.658 60.529 61.300 -0.187 0.000 1.265 313 I CB 1.018 38.925 38.000 -0.155 0.000 1.387 313 I HN 0.466 nan 8.210 nan 0.000 0.475 314 I N 7.086 127.494 120.570 -0.271 0.000 2.382 314 I HA 0.364 4.532 4.170 -0.002 0.000 0.286 314 I C -0.376 175.650 176.117 -0.151 0.000 1.002 314 I CA -0.594 60.591 61.300 -0.192 0.000 1.135 314 I CB 1.558 39.438 38.000 -0.200 0.000 1.288 314 I HN 0.323 nan 8.210 nan 0.000 0.448 315 I N 5.461 125.975 120.570 -0.094 0.000 2.336 315 I HA 0.190 4.359 4.170 -0.002 0.000 0.292 315 I C 0.284 176.392 176.117 -0.016 0.000 0.991 315 I CA -0.059 61.201 61.300 -0.068 0.000 1.227 315 I CB 1.009 38.990 38.000 -0.031 0.000 1.366 315 I HN 0.680 nan 8.210 nan 0.000 0.466 316 D N 4.446 124.825 120.400 -0.035 0.000 2.746 316 D HA -0.230 4.409 4.640 -0.002 0.000 0.241 316 D C -0.496 175.910 176.300 0.177 0.000 1.140 316 D CA 0.906 54.955 54.000 0.082 0.000 0.707 316 D CB -0.679 40.132 40.800 0.018 0.000 1.034 316 D HN 0.649 nan 8.370 nan 0.000 0.423 317 D N -0.461 120.097 120.400 0.263 0.000 2.826 317 D HA 0.188 4.827 4.640 -0.002 0.000 0.239 317 D C -2.037 174.276 176.300 0.022 0.000 1.329 317 D CA -1.064 52.996 54.000 0.101 0.000 0.854 317 D CB 0.988 41.807 40.800 0.032 0.000 1.494 317 D HN 0.051 nan 8.370 nan 0.000 0.540 318 P HA -0.086 nan 4.420 nan 0.000 0.216 318 P C 1.282 178.355 177.300 -0.378 0.000 1.150 318 P CA 1.241 64.191 63.100 -0.250 0.000 0.837 318 P CB 0.381 31.937 31.700 -0.240 0.000 0.786 319 A N -0.004 122.453 122.820 -0.606 0.000 1.933 319 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 319 A C 2.320 179.800 177.584 -0.173 0.000 1.175 319 A CA 2.087 53.800 52.037 -0.539 0.000 0.628 319 A CB -1.555 17.191 19.000 -0.425 0.000 0.814 319 A HN 0.207 nan 8.150 nan 0.000 0.444 320 A N -0.573 122.191 122.820 -0.093 0.000 1.930 320 A HA 0.063 4.381 4.320 -0.002 0.000 0.217 320 A C 2.202 179.827 177.584 0.069 0.000 1.175 320 A CA 1.574 53.629 52.037 0.029 0.000 0.627 320 A CB -0.877 18.141 19.000 0.030 0.000 0.815 320 A HN 0.368 nan 8.150 nan 0.000 0.443 321 V N 0.042 119.940 119.914 -0.027 0.000 2.287 321 V HA -0.307 3.812 4.120 -0.002 0.000 0.248 321 V C 3.050 179.158 176.094 0.023 0.000 1.053 321 V CA 2.150 64.427 62.300 -0.038 0.000 1.027 321 V CB -1.292 30.495 31.823 -0.059 0.000 0.646 321 V HN 0.608 nan 8.190 nan 0.000 0.447 322 A N -1.074 121.752 122.820 0.010 0.000 1.930 322 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 322 A C 2.252 179.875 177.584 0.066 0.000 1.175 322 A CA 1.728 53.787 52.037 0.037 0.000 0.627 322 A CB -0.512 18.512 19.000 0.040 0.000 0.815 322 A HN 0.514 nan 8.150 nan 0.000 0.443 323 Q N -0.369 119.465 119.800 0.058 0.000 2.084 323 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 323 Q C 1.853 177.888 176.000 0.058 0.000 0.978 323 Q CA 1.762 57.594 55.803 0.048 0.000 0.844 323 Q CB -0.451 28.300 28.738 0.022 0.000 0.898 323 Q HN 0.844 nan 8.270 nan 0.000 0.426 324 H N -0.897 118.171 119.070 -0.003 0.000 2.357 324 H HA -0.075 4.481 4.556 -0.001 0.000 0.301 324 H C 2.102 177.423 175.328 -0.011 0.000 1.082 324 H CA 1.307 57.347 56.048 -0.012 0.000 1.342 324 H CB 0.277 30.019 29.762 -0.034 0.000 1.389 324 H HN 0.245 nan 8.280 nan 0.000 0.511 325 M N -0.296 119.368 119.600 0.107 0.000 2.117 325 M HA -0.168 4.310 4.480 -0.002 0.000 0.262 325 M C 2.217 178.537 176.300 0.034 0.000 1.065 325 M CA 1.312 56.640 55.300 0.046 0.000 1.114 325 M CB -1.193 31.426 32.600 0.031 0.000 1.361 325 M HN 0.384 nan 8.290 nan 0.000 0.408 326 H N 0.130 119.187 119.070 -0.022 0.000 2.326 326 H HA -0.045 4.509 4.556 -0.002 0.000 0.301 326 H C 1.838 177.133 175.328 -0.055 0.000 1.081 326 H CA 1.979 58.004 56.048 -0.039 0.000 1.334 326 H CB 0.210 29.950 29.762 -0.037 0.000 1.385 326 H HN 0.296 nan 8.280 nan 0.000 0.504 327 A N 0.564 123.398 122.820 0.025 0.000 1.908 327 A HA -0.145 4.174 4.320 -0.002 0.000 0.218 327 A C 2.785 180.314 177.584 -0.092 0.000 1.181 327 A CA 1.703 53.709 52.037 -0.053 0.000 0.627 327 A CB -1.358 17.589 19.000 -0.088 0.000 0.818 327 A HN 0.579 nan 8.150 nan 0.000 0.445 328 G N -0.939 107.819 108.800 -0.069 0.000 2.442 328 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 328 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 328 G C 1.472 176.323 174.900 -0.080 0.000 1.141 328 G CA 1.328 46.394 45.100 -0.057 0.000 0.763 328 G HN 0.352 nan 8.290 nan 0.000 0.554 329 M N 1.185 120.704 119.600 -0.135 0.000 2.108 329 M HA 0.010 4.489 4.480 -0.002 0.000 0.261 329 M C 2.988 179.176 176.300 -0.187 0.000 1.066 329 M CA 1.273 56.464 55.300 -0.182 0.000 1.107 329 M CB -1.300 31.140 32.600 -0.267 0.000 1.356 329 M HN 0.326 nan 8.290 nan 0.000 0.406 330 A N 0.076 122.785 122.820 -0.185 0.000 1.902 330 A HA 0.029 4.348 4.320 -0.002 0.000 0.217 330 A C 2.418 179.960 177.584 -0.070 0.000 1.181 330 A CA 2.047 54.002 52.037 -0.137 0.000 0.623 330 A CB -0.848 18.079 19.000 -0.122 0.000 0.818 330 A HN 0.480 nan 8.150 nan 0.000 0.443 331 A N -0.789 122.001 122.820 -0.050 0.000 1.968 331 A HA 0.096 4.414 4.320 -0.002 0.000 0.217 331 A C 2.187 179.799 177.584 0.046 0.000 1.169 331 A CA 1.582 53.617 52.037 -0.003 0.000 0.638 331 A CB -0.663 18.329 19.000 -0.013 0.000 0.812 331 A HN 0.337 nan 8.150 nan 0.000 0.446 332 V N 0.082 120.010 119.914 0.023 0.000 2.379 332 V HA -0.211 3.908 4.120 -0.002 0.000 0.245 332 V C 2.491 178.656 176.094 0.118 0.000 1.044 332 V CA 2.192 64.546 62.300 0.090 0.000 1.036 332 V CB -0.546 31.312 31.823 0.057 0.000 0.664 332 V HN 0.646 nan 8.190 nan 0.000 0.453 333 K N -0.178 120.215 120.400 -0.011 0.000 2.063 333 K HA -0.301 4.018 4.320 -0.002 0.000 0.208 333 K C 2.280 178.944 176.600 0.107 0.000 1.048 333 K CA 2.060 58.332 56.287 -0.025 0.000 0.928 333 K CB -0.083 32.297 32.500 -0.200 0.000 0.713 333 K HN 0.364 nan 8.250 nan 0.000 0.442 334 Q N -0.224 119.615 119.800 0.065 0.000 2.084 334 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 334 Q C 1.840 177.885 176.000 0.076 0.000 0.978 334 Q CA 1.729 57.570 55.803 0.063 0.000 0.844 334 Q CB -0.502 28.262 28.738 0.043 0.000 0.898 334 Q HN 0.467 nan 8.270 nan 0.000 0.426 335 Y N 0.504 120.823 120.300 0.031 0.000 2.097 335 Y HA -0.238 4.311 4.550 -0.002 0.000 0.282 335 Y C 1.837 177.766 175.900 0.048 0.000 1.152 335 Y CA 1.992 60.111 58.100 0.031 0.000 1.136 335 Y CB -0.051 38.422 38.460 0.023 0.000 0.975 335 Y HN 0.045 nan 8.280 nan 0.000 0.498 336 R N 0.206 120.668 120.500 -0.063 0.000 2.092 336 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 336 R C 2.404 178.603 176.300 -0.169 0.000 1.119 336 R CA 1.516 57.544 56.100 -0.121 0.000 0.970 336 R CB -0.771 29.634 30.300 0.174 0.000 0.864 336 R HN 0.360 nan 8.270 nan 0.000 0.440 337 R N 0.990 121.463 120.500 -0.045 0.000 2.066 337 R HA -0.101 4.238 4.340 -0.002 0.000 0.232 337 R C 1.483 177.715 176.300 -0.114 0.000 1.131 337 R CA 1.736 57.800 56.100 -0.060 0.000 0.955 337 R CB -0.112 30.211 30.300 0.038 0.000 0.851 337 R HN 0.092 nan 8.270 nan 0.000 0.432 338 D N -0.628 119.693 120.400 -0.133 0.000 2.263 338 D HA -0.064 4.575 4.640 -0.002 0.000 0.208 338 D C 1.145 177.328 176.300 -0.195 0.000 0.971 338 D CA 1.129 55.048 54.000 -0.135 0.000 0.867 338 D CB 0.117 40.855 40.800 -0.103 0.000 0.929 338 D HN 0.148 nan 8.370 nan 0.000 0.492 339 S N -1.086 114.419 115.700 -0.325 0.000 2.540 339 S HA 0.285 4.754 4.470 -0.002 0.000 0.218 339 S C 1.440 175.918 174.600 -0.204 0.000 0.977 339 S CA 0.320 58.326 58.200 -0.323 0.000 0.918 339 S CB 1.018 63.852 63.200 -0.610 0.000 0.806 339 S HN 0.361 nan 8.310 nan 0.000 0.496 340 G N 2.501 111.194 108.800 -0.179 0.000 2.249 340 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.273 340 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.273 340 G C -0.365 174.451 174.900 -0.140 0.000 1.036 340 G CA 0.371 45.386 45.100 -0.142 0.000 0.824 340 G HN 0.482 nan 8.290 nan 0.000 0.504 341 D N -0.158 120.145 120.400 -0.161 0.000 2.268 341 D HA 0.734 5.372 4.640 -0.002 0.000 0.249 341 D C 0.721 176.926 176.300 -0.159 0.000 1.008 341 D CA 0.416 54.360 54.000 -0.094 0.000 0.939 341 D CB 1.222 41.994 40.800 -0.047 0.000 1.170 341 D HN 0.613 nan 8.370 nan 0.000 0.468 342 A N 1.742 124.484 122.820 -0.131 0.000 2.386 342 A HA 0.174 4.493 4.320 -0.002 0.000 0.248 342 A C 0.197 177.647 177.584 -0.224 0.000 1.082 342 A CA -0.033 51.783 52.037 -0.369 0.000 0.789 342 A CB 0.068 18.619 19.000 -0.748 0.000 1.025 342 A HN 0.657 nan 8.150 nan 0.000 0.490 343 Y N 0.380 120.611 120.300 -0.115 0.000 2.263 343 Y HA -0.152 4.397 4.550 -0.003 0.000 0.292 343 Y C 2.094 178.132 175.900 0.229 0.000 1.130 343 Y CA 2.076 60.212 58.100 0.060 0.000 1.179 343 Y CB -0.990 37.515 38.460 0.076 0.000 0.998 343 Y HN 0.871 nan 8.280 nan 0.000 0.532 344 Y N -3.527 117.030 120.300 0.429 0.000 2.519 344 Y HA 0.243 4.792 4.550 -0.002 0.000 0.287 344 Y C -0.043 176.061 175.900 0.339 0.000 1.128 344 Y CA -0.732 57.587 58.100 0.366 0.000 1.282 344 Y CB -0.239 38.397 38.460 0.293 0.000 1.027 344 Y HN -0.062 nan 8.280 nan 0.000 0.551 345 F N 1.740 121.639 119.950 -0.085 0.000 2.630 345 F HA 0.360 4.886 4.527 -0.002 0.000 0.325 345 F C -0.947 174.705 175.800 -0.246 0.000 1.184 345 F CA -1.586 56.318 58.000 -0.159 0.000 1.011 345 F CB 1.052 39.955 39.000 -0.162 0.000 1.268 345 F HN -0.180 nan 8.300 nan 0.000 0.480 346 N N 5.100 123.534 118.700 -0.443 0.000 2.739 346 N HA 0.022 4.761 4.740 -0.002 0.000 0.266 346 N C 0.410 175.788 175.510 -0.219 0.000 1.168 346 N CA 0.074 52.991 53.050 -0.222 0.000 1.055 346 N CB 0.010 38.376 38.487 -0.203 0.000 1.393 346 N HN 0.790 nan 8.380 nan 0.000 0.514 347 W N 0.631 121.942 121.300 0.018 0.000 2.402 347 W HA -0.119 4.540 4.660 -0.002 0.000 0.286 347 W C 2.354 178.887 176.519 0.023 0.000 1.221 347 W CA 1.163 58.551 57.345 0.070 0.000 1.257 347 W CB -0.098 29.400 29.460 0.063 0.000 1.120 347 W HN 0.455 nan 8.180 nan 0.000 0.551 348 T N -1.511 113.191 114.554 0.247 0.000 2.995 348 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 348 T C 0.895 175.657 174.700 0.104 0.000 1.091 348 T CA 0.049 62.254 62.100 0.175 0.000 1.128 348 T CB -0.574 68.414 68.868 0.199 0.000 0.891 348 T HN -0.118 nan 8.240 nan 0.000 0.492 349 L N 2.188 123.441 121.223 0.051 0.000 2.578 349 L HA 0.321 4.659 4.340 -0.002 0.000 0.279 349 L C 0.114 176.952 176.870 -0.053 0.000 1.227 349 L CA 0.255 55.071 54.840 -0.041 0.000 0.900 349 L CB 0.290 42.288 42.059 -0.102 0.000 1.144 349 L HN 0.138 nan 8.230 nan 0.000 0.496 350 K N 6.051 126.376 120.400 -0.126 0.000 2.367 350 K HA 0.531 4.850 4.320 -0.002 0.000 0.263 350 K C -1.266 175.215 176.600 -0.198 0.000 1.000 350 K CA -0.142 56.039 56.287 -0.177 0.000 0.891 350 K CB 0.420 32.720 32.500 -0.334 0.000 1.117 350 K HN 0.584 nan 8.250 nan 0.000 0.443 351 I N 4.039 124.559 120.570 -0.083 0.000 2.355 351 I HA 0.267 4.436 4.170 -0.002 0.000 0.288 351 I C -0.216 175.960 176.117 0.099 0.000 0.999 351 I CA -1.147 60.135 61.300 -0.030 0.000 1.163 351 I CB 1.565 39.563 38.000 -0.004 0.000 1.316 351 I HN 0.597 nan 8.210 nan 0.000 0.454 352 N N 3.883 122.717 118.700 0.223 0.000 2.508 352 N HA 0.007 4.746 4.740 -0.002 0.000 0.264 352 N C 1.188 176.845 175.510 0.245 0.000 1.216 352 N CA -0.139 53.070 53.050 0.265 0.000 0.943 352 N CB 0.769 39.462 38.487 0.343 0.000 1.113 352 N HN 0.633 nan 8.380 nan 0.000 0.447 353 E N 0.730 121.023 120.200 0.156 0.000 2.267 353 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 353 E C 0.397 177.044 176.600 0.078 0.000 0.998 353 E CA 1.093 57.567 56.400 0.124 0.000 0.830 353 E CB -0.000 29.759 29.700 0.098 0.000 0.751 353 E HN 0.461 nan 8.360 nan 0.000 0.491 354 E N 0.174 120.372 120.200 -0.004 0.000 2.265 354 E HA -0.134 4.214 4.350 -0.002 0.000 0.196 354 E C 1.309 177.742 176.600 -0.277 0.000 0.996 354 E CA 0.816 57.107 56.400 -0.182 0.000 0.832 354 E CB -0.177 29.318 29.700 -0.342 0.000 0.756 354 E HN 0.466 nan 8.360 nan 0.000 0.491 355 F N 0.315 120.305 119.950 0.066 0.000 2.754 355 F HA 0.101 4.627 4.527 -0.001 0.000 0.297 355 F C 2.235 178.172 175.800 0.227 0.000 1.122 355 F CA 0.400 58.474 58.000 0.122 0.000 1.400 355 F CB 0.279 39.266 39.000 -0.023 0.000 1.117 355 F HN -0.040 nan 8.300 nan 0.000 0.587 356 Q N -0.639 119.334 119.800 0.288 0.000 2.390 356 Q HA 0.083 4.422 4.340 -0.002 0.000 0.216 356 Q C 0.776 176.864 176.000 0.146 0.000 0.916 356 Q CA -0.249 55.690 55.803 0.226 0.000 0.911 356 Q CB 0.192 29.044 28.738 0.190 0.000 1.035 356 Q HN -0.078 nan 8.270 nan 0.000 0.541 357 R N 3.026 123.594 120.500 0.114 0.000 2.488 357 R HA 0.029 4.368 4.340 -0.002 0.000 0.317 357 R C -2.515 173.844 176.300 0.099 0.000 0.941 357 R CA -1.214 54.937 56.100 0.085 0.000 1.076 357 R CB -0.068 30.280 30.300 0.080 0.000 0.917 357 R HN -0.088 nan 8.270 nan 0.000 0.407 358 P HA -0.066 nan 4.420 nan 0.000 0.263 358 P C -1.133 176.241 177.300 0.125 0.000 1.195 358 P CA 0.278 63.421 63.100 0.072 0.000 0.762 358 P CB 0.191 31.890 31.700 -0.003 0.000 0.799 359 F N 3.572 123.517 119.950 -0.009 0.000 2.405 359 F HA 0.386 4.912 4.527 -0.002 0.000 0.355 359 F C 0.371 176.164 175.800 -0.012 0.000 1.121 359 F CA -0.474 57.516 58.000 -0.016 0.000 1.112 359 F CB 0.958 39.943 39.000 -0.025 0.000 1.126 359 F HN 0.086 nan 8.300 nan 0.000 0.481 360 S N 7.802 123.193 115.700 -0.516 0.000 2.422 360 S HA 0.416 4.885 4.470 -0.002 0.000 0.298 360 S C -2.428 171.722 174.600 -0.751 0.000 1.118 360 S CA -1.595 56.347 58.200 -0.430 0.000 1.083 360 S CB 0.420 63.481 63.200 -0.232 0.000 0.971 360 S HN 0.450 nan 8.310 nan 0.000 0.478 361 P HA 0.174 nan 4.420 nan 0.000 0.231 361 P C 0.012 177.225 177.300 -0.144 0.000 1.811 361 P CA -0.279 62.562 63.100 -0.432 0.000 1.051 361 P CB -0.651 30.973 31.700 -0.128 0.000 1.951 362 T N -1.942 112.517 114.554 -0.157 0.000 2.902 362 T HA 0.223 4.572 4.350 -0.002 0.000 0.280 362 T C 1.148 175.955 174.700 0.179 0.000 0.992 362 T CA -0.218 61.956 62.100 0.123 0.000 1.015 362 T CB 0.630 69.538 68.868 0.067 0.000 1.044 362 T HN 0.124 nan 8.240 nan 0.000 0.520 363 H N -0.107 119.129 119.070 0.278 0.000 2.421 363 H HA 0.013 4.568 4.556 -0.002 0.000 0.298 363 H C 2.211 177.633 175.328 0.157 0.000 1.087 363 H CA 2.030 58.258 56.048 0.300 0.000 1.330 363 H CB 0.006 29.907 29.762 0.231 0.000 1.388 363 H HN 0.748 nan 8.280 nan 0.000 0.526 364 E N 0.188 120.514 120.200 0.210 0.000 2.047 364 E HA -0.144 4.205 4.350 -0.002 0.000 0.191 364 E C 1.726 178.377 176.600 0.086 0.000 0.987 364 E CA 0.938 57.416 56.400 0.130 0.000 0.799 364 E CB -0.019 29.738 29.700 0.095 0.000 0.752 364 E HN 0.473 nan 8.360 nan 0.000 0.449 365 N N 0.630 119.350 118.700 0.033 0.000 2.188 365 N HA -0.109 4.630 4.740 -0.002 0.000 0.184 365 N C 1.944 177.533 175.510 0.131 0.000 1.018 365 N CA 0.687 53.755 53.050 0.030 0.000 0.858 365 N CB -0.283 38.075 38.487 -0.215 0.000 0.989 365 N HN -0.014 nan 8.380 nan 0.000 0.426 366 V N 1.106 121.043 119.914 0.039 0.000 2.358 366 V HA -0.121 3.998 4.120 -0.002 0.000 0.246 366 V C 2.306 178.352 176.094 -0.080 0.000 1.047 366 V CA 1.699 63.980 62.300 -0.031 0.000 1.035 366 V CB -0.954 30.694 31.823 -0.292 0.000 0.658 366 V HN 0.284 nan 8.190 nan 0.000 0.452 367 A N 0.010 122.815 122.820 -0.025 0.000 2.015 367 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 367 A C 2.239 179.801 177.584 -0.037 0.000 1.163 367 A CA 1.647 53.643 52.037 -0.069 0.000 0.646 367 A CB -0.541 18.570 19.000 0.187 0.000 0.806 367 A HN 0.574 nan 8.150 nan 0.000 0.448 368 A N -0.676 122.169 122.820 0.041 0.000 2.235 368 A HA 0.382 4.701 4.320 -0.002 0.000 0.208 368 A C 0.827 178.431 177.584 0.034 0.000 1.172 368 A CA -0.153 51.926 52.037 0.070 0.000 0.786 368 A CB -0.481 18.570 19.000 0.085 0.000 0.804 368 A HN 0.446 nan 8.150 nan 0.000 0.479 369 L N 0.729 121.931 121.223 -0.034 0.000 2.453 369 L HA 0.077 4.416 4.340 -0.002 0.000 0.272 369 L C -0.327 176.524 176.870 -0.033 0.000 1.182 369 L CA -0.158 54.640 54.840 -0.070 0.000 0.858 369 L CB 0.293 42.261 42.059 -0.153 0.000 1.120 369 L HN 0.292 nan 8.230 nan 0.000 0.474 370 N N 3.798 122.499 118.700 0.001 0.000 2.645 370 N HA 0.271 5.009 4.740 -0.002 0.000 0.233 370 N C -0.893 174.641 175.510 0.040 0.000 1.058 370 N CA -0.469 52.651 53.050 0.116 0.000 0.942 370 N CB 0.687 39.275 38.487 0.169 0.000 1.210 370 N HN 0.304 nan 8.380 nan 0.000 0.512 371 L N 4.334 125.611 121.223 0.091 0.000 2.701 371 L HA 0.202 4.540 4.340 -0.002 0.000 0.237 371 L C -0.229 176.691 176.870 0.084 0.000 1.204 371 L CA -0.548 54.296 54.840 0.007 0.000 1.109 371 L CB -1.178 40.862 42.059 -0.032 0.000 1.409 371 L HN 0.601 nan 8.230 nan 0.000 0.428 372 H N -0.694 118.360 119.070 -0.027 0.000 2.865 372 H HA 0.587 5.142 4.556 -0.002 0.000 0.372 372 H C -2.730 172.580 175.328 -0.030 0.000 1.173 372 H CA -2.347 53.689 56.048 -0.019 0.000 1.147 372 H CB 1.826 31.584 29.762 -0.006 0.000 1.805 372 H HN -0.061 nan 8.280 nan 0.000 0.553 373 P HA 0.156 nan 4.420 nan 0.000 0.258 373 P C -0.184 177.096 177.300 -0.033 0.000 1.416 373 P CA 0.041 63.107 63.100 -0.056 0.000 0.927 373 P CB 0.234 31.917 31.700 -0.028 0.000 1.444 374 D N -0.620 119.797 120.400 0.028 0.000 2.427 374 D HA 0.094 4.733 4.640 -0.002 0.000 0.224 374 D C 0.521 176.819 176.300 -0.004 0.000 1.157 374 D CA 0.239 54.278 54.000 0.065 0.000 0.828 374 D CB 0.401 41.299 40.800 0.164 0.000 0.974 374 D HN 0.215 nan 8.370 nan 0.000 0.498 375 Q N 0.699 120.402 119.800 -0.162 0.000 2.205 375 Q HA 0.371 4.709 4.340 -0.002 0.000 0.249 375 Q C -2.310 173.627 176.000 -0.106 0.000 0.948 375 Q CA -1.807 53.886 55.803 -0.183 0.000 0.895 375 Q CB 1.021 29.562 28.738 -0.329 0.000 1.249 375 Q HN -0.046 nan 8.270 nan 0.000 0.458 376 P HA -0.008 nan 4.420 nan 0.000 0.265 376 P C 0.415 177.671 177.300 -0.073 0.000 1.193 376 P CA 0.014 63.074 63.100 -0.066 0.000 0.765 376 P CB 0.648 32.313 31.700 -0.058 0.000 0.823 377 K N 2.353 122.719 120.400 -0.057 0.000 2.283 377 K HA -0.137 4.181 4.320 -0.002 0.000 0.202 377 K C 1.382 177.975 176.600 -0.012 0.000 1.048 377 K CA 1.427 57.684 56.287 -0.048 0.000 0.948 377 K CB -0.032 32.443 32.500 -0.041 0.000 0.742 377 K HN 0.564 nan 8.250 nan 0.000 0.458 378 E N 0.164 120.370 120.200 0.010 0.000 2.106 378 E HA -0.123 4.225 4.350 -0.002 0.000 0.192 378 E C 2.045 178.678 176.600 0.054 0.000 0.984 378 E CA 0.578 57.039 56.400 0.103 0.000 0.806 378 E CB 0.061 29.824 29.700 0.104 0.000 0.750 378 E HN -0.036 nan 8.360 nan 0.000 0.458 379 R N 0.825 121.295 120.500 -0.051 0.000 2.090 379 R HA -0.053 4.286 4.340 -0.002 0.000 0.228 379 R C 2.135 178.346 176.300 -0.149 0.000 1.110 379 R CA 0.657 56.678 56.100 -0.133 0.000 0.973 379 R CB -0.704 29.526 30.300 -0.117 0.000 0.869 379 R HN 0.201 nan 8.270 nan 0.000 0.440 380 L N 0.426 121.576 121.223 -0.121 0.000 2.046 380 L HA 0.007 4.346 4.340 -0.002 0.000 0.208 380 L C 2.009 178.836 176.870 -0.072 0.000 1.077 380 L CA 2.217 56.980 54.840 -0.128 0.000 0.747 380 L CB -0.968 41.012 42.059 -0.133 0.000 0.896 380 L HN 0.162 nan 8.230 nan 0.000 0.432 381 A N -0.406 122.417 122.820 0.006 0.000 1.940 381 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 381 A C 2.461 180.102 177.584 0.096 0.000 1.176 381 A CA 1.830 53.937 52.037 0.115 0.000 0.631 381 A CB -1.165 17.973 19.000 0.231 0.000 0.814 381 A HN 0.590 nan 8.150 nan 0.000 0.446 382 A N -0.188 122.552 122.820 -0.132 0.000 1.933 382 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 382 A C 1.769 179.184 177.584 -0.282 0.000 1.175 382 A CA 2.019 53.783 52.037 -0.454 0.000 0.628 382 A CB -0.493 17.993 19.000 -0.857 0.000 0.814 382 A HN 0.455 nan 8.150 nan 0.000 0.444 383 D N -0.328 119.931 120.400 -0.235 0.000 2.183 383 D HA 0.006 4.645 4.640 -0.002 0.000 0.205 383 D C 1.944 178.100 176.300 -0.240 0.000 0.962 383 D CA 0.525 54.372 54.000 -0.256 0.000 0.849 383 D CB -0.283 40.393 40.800 -0.206 0.000 0.978 383 D HN 0.386 nan 8.370 nan 0.000 0.488 384 L N 0.519 121.652 121.223 -0.151 0.000 2.042 384 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 384 L C 2.601 179.448 176.870 -0.037 0.000 1.076 384 L CA 0.961 55.722 54.840 -0.131 0.000 0.749 384 L CB -0.276 41.802 42.059 0.032 0.000 0.893 384 L HN 0.017 nan 8.230 nan 0.000 0.432 385 R N 0.871 121.413 120.500 0.070 0.000 2.070 385 R HA -0.168 4.171 4.340 -0.002 0.000 0.233 385 R C 2.342 178.627 176.300 -0.026 0.000 1.137 385 R CA 1.737 57.928 56.100 0.152 0.000 0.945 385 R CB -0.347 30.082 30.300 0.215 0.000 0.845 385 R HN 0.316 nan 8.270 nan 0.000 0.430 386 R N -0.229 120.106 120.500 -0.274 0.000 2.096 386 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 386 R C 2.323 178.338 176.300 -0.475 0.000 1.127 386 R CA 1.512 57.229 56.100 -0.639 0.000 0.968 386 R CB -0.368 29.166 30.300 -1.277 0.000 0.861 386 R HN 0.277 nan 8.270 nan 0.000 0.440 387 A N 0.547 123.137 122.820 -0.383 0.000 1.873 387 A HA -0.138 4.181 4.320 -0.002 0.000 0.215 387 A C 1.825 179.246 177.584 -0.272 0.000 1.186 387 A CA 1.164 52.988 52.037 -0.354 0.000 0.616 387 A CB -0.558 18.177 19.000 -0.442 0.000 0.823 387 A HN 0.192 nan 8.150 nan 0.000 0.442 388 F N 0.159 120.052 119.950 -0.096 0.000 2.171 388 F HA -0.103 4.423 4.527 -0.002 0.000 0.300 388 F C 2.911 178.689 175.800 -0.037 0.000 1.090 388 F CA 1.253 59.219 58.000 -0.057 0.000 1.293 388 F CB -0.738 38.247 39.000 -0.026 0.000 1.013 388 F HN 0.234 nan 8.300 nan 0.000 0.486 389 S N -0.329 115.449 115.700 0.130 0.000 2.382 389 S HA -0.152 4.317 4.470 -0.002 0.000 0.228 389 S C 2.329 176.998 174.600 0.113 0.000 1.027 389 S CA 1.078 59.342 58.200 0.105 0.000 0.991 389 S CB -0.489 62.769 63.200 0.095 0.000 0.823 389 S HN 0.305 nan 8.310 nan 0.000 0.469 390 A N 1.151 124.005 122.820 0.057 0.000 1.930 390 A HA 0.032 4.351 4.320 -0.002 0.000 0.217 390 A C 2.050 179.694 177.584 0.100 0.000 1.175 390 A CA 1.316 53.316 52.037 -0.063 0.000 0.627 390 A CB -0.658 18.095 19.000 -0.411 0.000 0.815 390 A HN 0.612 nan 8.150 nan 0.000 0.443 391 I N -0.449 120.197 120.570 0.127 0.000 2.202 391 I HA -0.204 3.965 4.170 -0.002 0.000 0.242 391 I C 2.333 178.610 176.117 0.267 0.000 1.091 391 I CA 1.052 62.509 61.300 0.261 0.000 1.368 391 I CB -0.388 37.700 38.000 0.146 0.000 1.058 391 I HN 0.142 nan 8.210 nan 0.000 0.410 392 V N 1.219 121.245 119.914 0.185 0.000 2.287 392 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 392 V C 2.747 178.932 176.094 0.151 0.000 1.053 392 V CA 2.163 64.543 62.300 0.133 0.000 1.027 392 V CB -1.135 30.732 31.823 0.072 0.000 0.646 392 V HN 0.515 nan 8.190 nan 0.000 0.447 393 A N 0.500 123.426 122.820 0.177 0.000 1.902 393 A HA -0.081 4.238 4.320 -0.002 0.000 0.217 393 A C 2.405 180.130 177.584 0.235 0.000 1.181 393 A CA 1.904 54.053 52.037 0.187 0.000 0.623 393 A CB -1.221 17.890 19.000 0.186 0.000 0.818 393 A HN 0.549 nan 8.150 nan 0.000 0.443 394 G N -0.591 108.421 108.800 0.352 0.000 2.471 394 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.219 394 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.219 394 G C 1.340 176.370 174.900 0.216 0.000 1.125 394 G CA 1.042 46.318 45.100 0.292 0.000 0.775 394 G HN 0.515 nan 8.290 nan 0.000 0.548 395 N N -0.237 118.612 118.700 0.249 0.000 2.251 395 N HA -0.030 4.709 4.740 -0.002 0.000 0.181 395 N C 2.173 177.775 175.510 0.153 0.000 1.019 395 N CA 1.750 54.948 53.050 0.246 0.000 0.862 395 N CB 0.244 38.896 38.487 0.274 0.000 0.992 395 N HN 0.405 nan 8.380 nan 0.000 0.429 396 V N -3.698 116.282 119.914 0.110 0.000 3.408 396 V HA 0.360 4.479 4.120 -0.002 0.000 0.263 396 V C 0.266 176.400 176.094 0.066 0.000 1.503 396 V CA -0.176 62.158 62.300 0.056 0.000 1.046 396 V CB 0.260 32.068 31.823 -0.024 0.000 0.851 396 V HN -0.124 nan 8.190 nan 0.000 0.435 397 K N 1.660 122.116 120.400 0.092 0.000 2.174 397 K HA 0.247 4.566 4.320 -0.002 0.000 0.275 397 K C 0.510 177.181 176.600 0.119 0.000 1.015 397 K CA 0.301 56.651 56.287 0.105 0.000 0.933 397 K CB 1.938 34.501 32.500 0.104 0.000 1.025 397 K HN 0.199 nan 8.250 nan 0.000 0.463 398 D N 2.567 123.051 120.400 0.141 0.000 2.104 398 D HA -0.192 4.447 4.640 -0.002 0.000 0.194 398 D C 1.109 177.465 176.300 0.093 0.000 0.994 398 D CA 1.796 55.877 54.000 0.136 0.000 0.830 398 D CB 0.411 41.307 40.800 0.160 0.000 0.959 398 D HN 0.573 nan 8.370 nan 0.000 0.452 399 E N -0.659 119.591 120.200 0.083 0.000 2.106 399 E HA -0.058 4.291 4.350 -0.002 0.000 0.192 399 E C 2.172 178.830 176.600 0.098 0.000 0.984 399 E CA 0.821 57.266 56.400 0.074 0.000 0.806 399 E CB -0.216 29.522 29.700 0.063 0.000 0.750 399 E HN 0.409 nan 8.360 nan 0.000 0.458 400 G N 1.411 110.285 108.800 0.124 0.000 2.402 400 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.216 400 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.216 400 G C 1.601 176.571 174.900 0.116 0.000 1.162 400 G CA 0.434 45.637 45.100 0.172 0.000 0.777 400 G HN 0.110 nan 8.290 nan 0.000 0.539 401 I N 0.127 120.752 120.570 0.092 0.000 2.286 401 I HA -0.133 4.035 4.170 -0.002 0.000 0.248 401 I C 3.002 179.138 176.117 0.031 0.000 1.115 401 I CA 0.737 62.071 61.300 0.056 0.000 1.392 401 I CB -0.145 37.894 38.000 0.065 0.000 1.065 401 I HN 0.070 nan 8.210 nan 0.000 0.418 402 R N 0.297 120.824 120.500 0.045 0.000 2.081 402 R HA -0.177 4.162 4.340 -0.002 0.000 0.235 402 R C 2.325 178.640 176.300 0.025 0.000 1.131 402 R CA 1.175 57.294 56.100 0.031 0.000 0.960 402 R CB -0.346 29.977 30.300 0.037 0.000 0.856 402 R HN 0.436 nan 8.270 nan 0.000 0.436 403 Q N 0.339 120.173 119.800 0.057 0.000 2.096 403 Q HA -0.143 4.196 4.340 -0.002 0.000 0.204 403 Q C 2.134 178.163 176.000 0.048 0.000 0.982 403 Q CA 1.136 56.996 55.803 0.095 0.000 0.850 403 Q CB -0.083 28.783 28.738 0.214 0.000 0.901 403 Q HN 0.337 nan 8.270 nan 0.000 0.422 404 I N 0.221 120.761 120.570 -0.050 0.000 2.315 404 I HA -0.206 3.963 4.170 -0.002 0.000 0.248 404 I C 2.169 178.240 176.117 -0.077 0.000 1.117 404 I CA 1.160 62.394 61.300 -0.111 0.000 1.404 404 I CB -0.800 37.111 38.000 -0.149 0.000 1.071 404 I HN 0.180 nan 8.210 nan 0.000 0.419 405 R N 1.164 121.633 120.500 -0.051 0.000 2.153 405 R HA -0.116 4.223 4.340 -0.002 0.000 0.218 405 R C 2.128 178.393 176.300 -0.058 0.000 1.072 405 R CA 1.013 57.085 56.100 -0.046 0.000 0.990 405 R CB -0.051 30.235 30.300 -0.025 0.000 0.889 405 R HN 0.488 nan 8.270 nan 0.000 0.452 406 K N -1.228 119.130 120.400 -0.070 0.000 2.334 406 K HA 0.098 4.417 4.320 -0.002 0.000 0.195 406 K C 0.885 177.397 176.600 -0.147 0.000 1.045 406 K CA 1.007 57.244 56.287 -0.084 0.000 1.004 406 K CB 0.356 32.822 32.500 -0.058 0.000 0.837 406 K HN -0.015 nan 8.250 nan 0.000 0.510 407 N N -0.124 118.429 118.700 -0.245 0.000 2.159 407 N HA 0.165 4.904 4.740 -0.002 0.000 0.217 407 N C -0.182 175.148 175.510 -0.300 0.000 1.223 407 N CA 0.327 53.123 53.050 -0.424 0.000 0.896 407 N CB 1.655 39.505 38.487 -1.062 0.000 1.064 407 N HN 0.410 nan 8.380 nan 0.000 0.518 408 G N 0.712 109.418 108.800 -0.157 0.000 2.642 408 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.231 408 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.231 408 G C -0.128 174.783 174.900 0.018 0.000 1.338 408 G CA -0.355 44.704 45.100 -0.068 0.000 0.883 408 G HN 0.530 nan 8.290 nan 0.000 0.570 409 V N -1.769 118.150 119.914 0.008 0.000 2.872 409 V HA 0.564 4.683 4.120 -0.002 0.000 0.307 409 V C 0.907 177.068 176.094 0.111 0.000 1.072 409 V CA -0.495 61.801 62.300 -0.007 0.000 1.148 409 V CB 0.347 32.158 31.823 -0.020 0.000 0.954 409 V HN 0.998 nan 8.190 nan 0.000 0.490 410 F N 1.859 121.851 119.950 0.070 0.000 2.518 410 F HA 0.362 4.888 4.527 -0.002 0.000 0.359 410 F C 1.277 177.123 175.800 0.077 0.000 1.118 410 F CA 0.189 58.142 58.000 -0.080 0.000 1.287 410 F CB 0.340 39.273 39.000 -0.112 0.000 1.132 410 F HN 0.597 nan 8.300 nan 0.000 0.587 411 T N 5.411 120.150 114.554 0.308 0.000 2.743 411 T HA 0.529 4.878 4.350 -0.002 0.000 0.292 411 T C 0.033 174.810 174.700 0.128 0.000 0.972 411 T CA -0.368 61.872 62.100 0.233 0.000 0.967 411 T CB 0.033 69.055 68.868 0.256 0.000 0.926 411 T HN 0.254 nan 8.240 nan 0.000 0.459 412 I N 6.210 126.840 120.570 0.100 0.000 2.339 412 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 412 I C 0.495 176.619 176.117 0.010 0.000 0.994 412 I CA -0.882 60.393 61.300 -0.043 0.000 1.191 412 I CB 0.740 38.719 38.000 -0.036 0.000 1.343 412 I HN 0.717 nan 8.210 nan 0.000 0.458 413 H N 3.767 122.858 119.070 0.034 0.000 2.907 413 H HA 0.932 5.487 4.556 -0.002 0.000 0.361 413 H C -0.501 174.842 175.328 0.025 0.000 1.194 413 H CA -0.957 55.111 56.048 0.033 0.000 1.152 413 H CB 2.555 32.340 29.762 0.038 0.000 1.867 413 H HN 0.716 nan 8.280 nan 0.000 0.561 414 G N -0.164 108.764 108.800 0.214 0.000 2.356 414 G HA2 0.043 4.001 3.960 -0.002 0.000 0.281 414 G HA3 0.043 4.001 3.960 -0.002 0.000 0.281 414 G C -1.300 173.666 174.900 0.110 0.000 1.246 414 G CA -0.758 44.432 45.100 0.150 0.000 0.889 414 G HN 0.618 nan 8.290 nan 0.000 0.486 415 E N 0.528 120.787 120.200 0.098 0.000 2.384 415 E HA 0.065 4.414 4.350 -0.002 0.000 0.266 415 E C 1.255 177.886 176.600 0.052 0.000 1.012 415 E CA -0.140 56.303 56.400 0.071 0.000 0.901 415 E CB 1.341 31.092 29.700 0.085 0.000 0.967 415 E HN 0.595 nan 8.360 nan 0.000 0.435 416 Q N 2.834 122.658 119.800 0.040 0.000 2.062 416 Q HA -0.245 4.094 4.340 -0.002 0.000 0.209 416 Q C 1.798 177.818 176.000 0.033 0.000 0.996 416 Q CA 2.636 58.460 55.803 0.035 0.000 0.859 416 Q CB -0.086 28.667 28.738 0.025 0.000 0.920 416 Q HN 0.669 nan 8.270 nan 0.000 0.415 417 S N -0.152 115.565 115.700 0.027 0.000 2.383 417 S HA -0.099 4.370 4.470 -0.002 0.000 0.227 417 S C 2.058 176.673 174.600 0.025 0.000 1.026 417 S CA 0.880 59.093 58.200 0.022 0.000 0.981 417 S CB -0.520 62.688 63.200 0.013 0.000 0.818 417 S HN 0.433 nan 8.310 nan 0.000 0.472 418 L N 0.231 121.467 121.223 0.021 0.000 2.056 418 L HA -0.019 4.319 4.340 -0.002 0.000 0.207 418 L C 2.876 179.776 176.870 0.050 0.000 1.078 418 L CA 1.128 55.978 54.840 0.016 0.000 0.749 418 L CB -0.522 41.535 42.059 -0.004 0.000 0.901 418 L HN 0.329 nan 8.230 nan 0.000 0.433 419 M N -0.434 119.195 119.600 0.048 0.000 2.229 419 M HA -0.162 4.317 4.480 -0.002 0.000 0.264 419 M C 2.130 178.465 176.300 0.058 0.000 1.063 419 M CA 1.493 56.825 55.300 0.054 0.000 1.114 419 M CB -0.893 31.742 32.600 0.059 0.000 1.387 419 M HN 0.172 nan 8.290 nan 0.000 0.420 420 K N -0.287 120.145 120.400 0.053 0.000 2.097 420 K HA -0.114 4.205 4.320 -0.002 0.000 0.206 420 K C 2.079 178.716 176.600 0.061 0.000 1.049 420 K CA 0.861 57.178 56.287 0.049 0.000 0.933 420 K CB -0.033 32.490 32.500 0.039 0.000 0.717 420 K HN 0.228 nan 8.250 nan 0.000 0.442 421 R N 0.815 121.370 120.500 0.091 0.000 2.075 421 R HA -0.074 4.265 4.340 -0.002 0.000 0.232 421 R C 2.287 178.706 176.300 0.199 0.000 1.126 421 R CA 0.721 56.917 56.100 0.160 0.000 0.963 421 R CB -1.004 29.413 30.300 0.196 0.000 0.858 421 R HN 0.159 nan 8.270 nan 0.000 0.435 422 L N 1.743 123.085 121.223 0.198 0.000 2.056 422 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 422 L C 1.748 178.587 176.870 -0.051 0.000 1.078 422 L CA 1.988 56.877 54.840 0.082 0.000 0.749 422 L CB -0.790 41.304 42.059 0.058 0.000 0.901 422 L HN 0.086 nan 8.230 nan 0.000 0.433 423 D N -0.747 119.657 120.400 0.006 0.000 2.149 423 D HA -0.225 4.414 4.640 -0.002 0.000 0.198 423 D C 1.996 178.286 176.300 -0.017 0.000 0.990 423 D CA 1.539 55.551 54.000 0.020 0.000 0.839 423 D CB 0.093 40.924 40.800 0.051 0.000 0.948 423 D HN 0.536 nan 8.370 nan 0.000 0.460 424 E N -0.653 119.526 120.200 -0.035 0.000 2.072 424 E HA -0.105 4.244 4.350 -0.002 0.000 0.190 424 E C 2.051 178.546 176.600 -0.175 0.000 0.982 424 E CA 0.410 56.772 56.400 -0.062 0.000 0.803 424 E CB -0.089 29.594 29.700 -0.029 0.000 0.755 424 E HN 0.246 nan 8.360 nan 0.000 0.453 425 L N 0.822 121.868 121.223 -0.296 0.000 2.012 425 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 425 L C 2.017 178.377 176.870 -0.851 0.000 1.073 425 L CA 1.584 56.046 54.840 -0.630 0.000 0.748 425 L CB -0.146 41.377 42.059 -0.893 0.000 0.891 425 L HN 0.121 nan 8.230 nan 0.000 0.431 426 L N -1.180 119.725 121.223 -0.530 0.000 2.156 426 L HA -0.135 4.203 4.340 -0.002 0.000 0.208 426 L C 2.730 179.575 176.870 -0.041 0.000 1.095 426 L CA 0.946 55.599 54.840 -0.313 0.000 0.770 426 L CB -0.483 41.512 42.059 -0.108 0.000 0.914 426 L HN 0.202 nan 8.230 nan 0.000 0.439 427 R N 0.055 120.540 120.500 -0.025 0.000 2.081 427 R HA -0.129 4.210 4.340 -0.002 0.000 0.235 427 R C 2.459 178.780 176.300 0.035 0.000 1.131 427 R CA 1.324 57.454 56.100 0.049 0.000 0.960 427 R CB -0.450 29.871 30.300 0.034 0.000 0.856 427 R HN 0.344 nan 8.270 nan 0.000 0.436 428 A N 0.789 123.579 122.820 -0.050 0.000 1.933 428 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 428 A C 1.782 179.469 177.584 0.172 0.000 1.175 428 A CA 1.183 53.225 52.037 0.009 0.000 0.628 428 A CB -0.502 18.455 19.000 -0.071 0.000 0.814 428 A HN 0.159 nan 8.150 nan 0.000 0.444 429 F N -0.037 119.917 119.950 0.007 0.000 2.102 429 F HA -0.112 4.414 4.527 -0.002 0.000 0.298 429 F C 2.569 178.358 175.800 -0.019 0.000 1.105 429 F CA 0.787 58.782 58.000 -0.008 0.000 1.239 429 F CB -1.266 37.719 39.000 -0.025 0.000 0.991 429 F HN 0.036 nan 8.300 nan 0.000 0.474 430 V N -0.116 119.936 119.914 0.230 0.000 2.295 430 V HA -0.236 3.883 4.120 -0.002 0.000 0.246 430 V C 2.502 178.663 176.094 0.113 0.000 1.049 430 V CA 1.996 64.391 62.300 0.159 0.000 1.024 430 V CB -0.537 31.442 31.823 0.259 0.000 0.648 430 V HN 0.252 nan 8.190 nan 0.000 0.447 431 E N 0.206 120.470 120.200 0.108 0.000 2.118 431 E HA -0.247 4.102 4.350 -0.002 0.000 0.195 431 E C 2.090 178.722 176.600 0.053 0.000 0.992 431 E CA 1.432 57.876 56.400 0.074 0.000 0.804 431 E CB -0.056 29.682 29.700 0.063 0.000 0.741 431 E HN 0.699 nan 8.360 nan 0.000 0.458 432 Q N -1.288 118.549 119.800 0.062 0.000 2.403 432 Q HA 0.137 4.475 4.340 -0.002 0.000 0.203 432 Q C 0.819 176.804 176.000 -0.024 0.000 0.932 432 Q CA 0.419 56.237 55.803 0.024 0.000 0.945 432 Q CB 0.618 29.384 28.738 0.047 0.000 1.045 432 Q HN 0.391 nan 8.270 nan 0.000 0.511 433 G N 1.455 110.242 108.800 -0.021 0.000 2.147 433 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.244 433 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.244 433 G C 0.678 175.495 174.900 -0.138 0.000 1.005 433 G CA 0.289 45.349 45.100 -0.066 0.000 0.713 433 G HN 0.353 nan 8.290 nan 0.000 0.515 434 R N -0.897 119.522 120.500 -0.136 0.000 2.276 434 R HA 0.256 4.595 4.340 -0.002 0.000 0.196 434 R C 2.234 178.389 176.300 -0.243 0.000 0.961 434 R CA 0.795 56.756 56.100 -0.231 0.000 1.024 434 R CB -0.096 30.047 30.300 -0.261 0.000 0.940 434 R HN 0.389 nan 8.270 nan 0.000 0.480 435 M N 0.151 119.602 119.600 -0.248 0.000 2.476 435 M HA 0.119 4.598 4.480 -0.002 0.000 0.262 435 M C 0.514 176.666 176.300 -0.247 0.000 1.111 435 M CA 0.902 55.976 55.300 -0.376 0.000 1.127 435 M CB -0.004 32.017 32.600 -0.966 0.000 1.376 435 M HN -0.110 nan 8.290 nan 0.000 0.465 436 K N 0.142 120.445 120.400 -0.161 0.000 2.557 436 K HA 0.452 4.771 4.320 -0.002 0.000 0.261 436 K C -1.306 175.274 176.600 -0.034 0.000 0.932 436 K CA -0.521 55.775 56.287 0.015 0.000 0.829 436 K CB 2.258 34.812 32.500 0.090 0.000 1.358 436 K HN 0.005 nan 8.250 nan 0.000 0.430 437 L N 3.562 124.797 121.223 0.020 0.000 2.483 437 L HA 0.209 4.548 4.340 -0.002 0.000 0.275 437 L C -1.829 175.029 176.870 -0.020 0.000 1.220 437 L CA -1.542 53.274 54.840 -0.039 0.000 0.833 437 L CB 0.008 42.069 42.059 0.004 0.000 1.102 437 L HN 0.559 nan 8.230 nan 0.000 0.490 438 P HA 0.186 nan 4.420 nan 0.000 0.269 438 P C 0.517 177.812 177.300 -0.009 0.000 1.215 438 P CA 0.249 63.335 63.100 -0.023 0.000 0.780 438 P CB 0.859 32.536 31.700 -0.039 0.000 0.898 439 G N -0.329 108.471 108.800 0.000 0.000 2.336 439 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.194 439 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.194 439 G C 0.001 174.908 174.900 0.012 0.000 0.999 439 G CA 0.257 45.358 45.100 0.002 0.000 0.669 439 G HN 0.961 nan 8.290 nan 0.000 0.482 440 S N -0.991 114.724 115.700 0.025 0.000 2.596 440 S HA 0.773 5.242 4.470 -0.002 0.000 0.270 440 S C -0.220 174.412 174.600 0.054 0.000 1.155 440 S CA -0.143 58.076 58.200 0.033 0.000 0.827 440 S CB 1.936 65.156 63.200 0.032 0.000 1.130 440 S HN 1.792 nan 8.310 nan 0.000 0.467 441 V N 0.084 120.027 119.914 0.049 0.000 2.811 441 V HA 0.500 4.619 4.120 -0.002 0.000 0.302 441 V C -0.346 175.816 176.094 0.113 0.000 1.063 441 V CA -0.571 61.768 62.300 0.066 0.000 1.088 441 V CB -0.178 31.661 31.823 0.027 0.000 0.982 441 V HN 0.928 nan 8.190 nan 0.000 0.485 442 Y N 4.128 124.440 120.300 0.019 0.000 2.350 442 Y HA 0.474 5.023 4.550 -0.002 0.000 0.340 442 Y C 0.151 176.057 175.900 0.010 0.000 1.006 442 Y CA -0.954 57.163 58.100 0.029 0.000 1.166 442 Y CB 0.647 39.140 38.460 0.055 0.000 1.168 442 Y HN 0.859 nan 8.280 nan 0.000 0.502 443 N N 8.556 126.885 118.700 -0.619 0.000 2.469 443 N HA 0.334 5.073 4.740 -0.002 0.000 0.253 443 N C -2.867 172.065 175.510 -0.964 0.000 0.970 443 N CA -1.681 51.013 53.050 -0.594 0.000 0.940 443 N CB 1.005 39.311 38.487 -0.302 0.000 1.128 443 N HN 0.432 nan 8.380 nan 0.000 0.503 444 P HA -0.069 nan 4.420 nan 0.000 0.264 444 P C 0.591 177.598 177.300 -0.488 0.000 1.183 444 P CA -0.301 62.321 63.100 -0.796 0.000 0.763 444 P CB 0.365 31.564 31.700 -0.835 0.000 0.807 445 C N 1.976 121.169 119.300 -0.178 0.000 2.673 445 C HA 0.372 4.831 4.460 -0.002 0.000 0.274 445 C C 0.206 175.257 174.990 0.103 0.000 1.276 445 C CA -0.561 58.449 59.018 -0.014 0.000 1.701 445 C CB -2.154 25.675 27.740 0.148 0.000 1.836 445 C HN 0.564 nan 8.230 nan 0.000 0.596 446 Y N -1.531 118.837 120.300 0.113 0.000 2.615 446 Y HA 0.777 5.326 4.550 -0.002 0.000 0.341 446 Y C -0.758 175.205 175.900 0.105 0.000 1.089 446 Y CA -1.611 56.588 58.100 0.165 0.000 1.049 446 Y CB 0.943 39.525 38.460 0.204 0.000 1.296 446 Y HN 0.015 nan 8.280 nan 0.000 0.470 447 K N 1.561 122.111 120.400 0.250 0.000 2.443 447 K HA 0.682 5.001 4.320 -0.002 0.000 0.252 447 K C -2.086 174.663 176.600 0.249 0.000 0.933 447 K CA -0.851 55.551 56.287 0.191 0.000 0.792 447 K CB 2.282 34.840 32.500 0.097 0.000 1.185 447 K HN 0.738 nan 8.250 nan 0.000 0.425 448 V N 5.668 125.726 119.914 0.240 0.000 2.406 448 V HA 0.238 4.357 4.120 -0.002 0.000 0.272 448 V C 0.047 176.218 176.094 0.127 0.000 1.043 448 V CA -0.712 61.686 62.300 0.164 0.000 0.915 448 V CB 1.088 32.994 31.823 0.138 0.000 0.988 448 V HN 0.657 nan 8.190 nan 0.000 0.466 449 I N 6.044 126.691 120.570 0.129 0.000 2.294 449 I HA 0.202 4.370 4.170 -0.002 0.000 0.295 449 I C 1.022 177.193 176.117 0.091 0.000 1.098 449 I CA 0.211 61.580 61.300 0.114 0.000 1.277 449 I CB 0.406 38.492 38.000 0.143 0.000 1.434 449 I HN 0.693 nan 8.210 nan 0.000 0.498 450 T N 0.000 114.596 114.554 0.069 0.000 3.816 450 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 450 T CA 0.000 62.133 62.100 0.055 0.000 1.349 450 T CB 0.000 68.897 68.868 0.049 0.000 0.612 450 T HN 0.000 nan 8.240 nan 0.000 0.658