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 2ig9_1_D DATA FIRST_RESID 4 DATA SEQUENCE EIPKPVAPAP DILRCAYAEL VVTDLAKSRN FYVDVLGLHV SYEDENQIYL DATA SEQUENCE RSFEEFIHHN LVLTKGPVAA LKAMAFRVRT PEDVDKAEAY YQELGCRTER DATA SEQUENCE RKDGFVKGIG DALRVEDPLG FPYEFFFETT HVERLHMRYD LYSAGELVRL DATA SEQUENCE DHFNQVTPDV PRGRKYLEDL GFRVTEDIQD DEGTTYAAWM HRKGTVHDTA DATA SEQUENCE LTGGNGPRLH HVAFSTHEKH NIIQICDKMG ALRISDRIER GPGRHGVSNA DATA SEQUENCE FYLYILDPDN HRIEIYTQDY YTGDPDNPTI TWNVHDNQRR DWWGNPVVPS DATA SEQUENCE WYTEASKVLD LDGNVQEIIE RTDDSELEVT IGADGFSFTR AGDEDGSYHG DATA SEQUENCE QASKGFKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.587 176.600 -0.022 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 4 E CB 0.000 29.689 29.700 -0.018 0.000 0.812 5 I N 5.317 125.879 120.570 -0.014 0.000 2.363 5 I HA 0.266 4.435 4.170 -0.001 0.000 0.292 5 I C -1.976 174.136 176.117 -0.008 0.000 1.075 5 I CA -1.949 59.337 61.300 -0.023 0.000 1.333 5 I CB 0.480 38.466 38.000 -0.024 0.000 1.415 5 I HN 0.037 nan 8.210 nan 0.000 0.502 6 P HA 0.046 nan 4.420 nan 0.000 0.272 6 P C -0.814 176.452 177.300 -0.056 0.000 1.223 6 P CA -0.572 62.503 63.100 -0.043 0.000 0.784 6 P CB 0.843 32.506 31.700 -0.062 0.000 0.923 7 K N 3.383 123.756 120.400 -0.044 0.000 2.285 7 K HA 0.302 4.622 4.320 -0.001 0.000 0.286 7 K C -2.146 174.385 176.600 -0.116 0.000 1.072 7 K CA -1.703 54.554 56.287 -0.050 0.000 0.913 7 K CB -0.142 32.356 32.500 -0.004 0.000 1.067 7 K HN 0.282 nan 8.250 nan 0.000 0.479 8 P HA -0.038 nan 4.420 nan 0.000 0.270 8 P C 0.546 177.764 177.300 -0.136 0.000 1.223 8 P CA -0.559 62.373 63.100 -0.280 0.000 0.785 8 P CB 0.785 32.111 31.700 -0.624 0.000 0.923 9 V N 0.284 120.136 119.914 -0.103 0.000 2.488 9 V HA -0.076 4.044 4.120 -0.001 0.000 0.246 9 V C 1.202 177.280 176.094 -0.027 0.000 1.046 9 V CA 1.501 63.771 62.300 -0.051 0.000 1.053 9 V CB -1.154 30.644 31.823 -0.042 0.000 0.679 9 V HN 0.678 nan 8.190 nan 0.000 0.458 10 A N 2.356 125.152 122.820 -0.041 0.000 2.531 10 A HA 0.305 4.624 4.320 -0.001 0.000 0.236 10 A C -1.988 175.655 177.584 0.099 0.000 1.062 10 A CA -0.593 51.452 52.037 0.014 0.000 0.760 10 A CB -0.566 18.439 19.000 0.007 0.000 0.995 10 A HN 0.327 nan 8.150 nan 0.000 0.501 11 P HA 0.351 nan 4.420 nan 0.000 0.275 11 P C -0.106 177.244 177.300 0.084 0.000 1.228 11 P CA -0.013 63.130 63.100 0.072 0.000 0.786 11 P CB 0.811 32.516 31.700 0.009 0.000 0.927 12 A N 4.949 127.747 122.820 -0.037 0.000 2.483 12 A HA 0.369 4.689 4.320 -0.001 0.000 0.238 12 A C -1.902 175.483 177.584 -0.331 0.000 1.070 12 A CA -0.984 50.792 52.037 -0.435 0.000 0.770 12 A CB -1.322 17.389 19.000 -0.482 0.000 1.008 12 A HN 0.452 nan 8.150 nan 0.000 0.497 13 P HA 0.098 nan 4.420 nan 0.000 0.271 13 P C -0.872 176.275 177.300 -0.255 0.000 1.218 13 P CA -0.185 62.744 63.100 -0.285 0.000 0.780 13 P CB 0.576 32.062 31.700 -0.357 0.000 0.901 14 D N 2.573 122.872 120.400 -0.168 0.000 2.374 14 D HA 0.188 4.827 4.640 -0.001 0.000 0.240 14 D C -0.194 176.029 176.300 -0.127 0.000 1.229 14 D CA -0.246 53.662 54.000 -0.154 0.000 0.895 14 D CB -0.565 40.170 40.800 -0.108 0.000 1.046 14 D HN 0.180 nan 8.370 nan 0.000 0.498 15 I N 4.598 125.053 120.570 -0.192 0.000 2.395 15 I HA 0.056 4.226 4.170 -0.001 0.000 0.289 15 I C 1.586 177.620 176.117 -0.139 0.000 1.023 15 I CA -0.541 60.670 61.300 -0.149 0.000 1.350 15 I CB 1.570 39.389 38.000 -0.302 0.000 1.409 15 I HN 0.337 nan 8.210 nan 0.000 0.507 16 L N 5.798 126.992 121.223 -0.048 0.000 2.145 16 L HA 0.183 4.522 4.340 -0.001 0.000 0.201 16 L C 0.644 177.508 176.870 -0.011 0.000 1.075 16 L CA 0.681 55.507 54.840 -0.022 0.000 0.773 16 L CB -0.069 41.998 42.059 0.013 0.000 0.936 16 L HN 0.707 nan 8.230 nan 0.000 0.451 17 R N -1.600 118.919 120.500 0.032 0.000 2.828 17 R HA 0.240 4.579 4.340 -0.001 0.000 0.280 17 R C -0.869 175.518 176.300 0.146 0.000 1.020 17 R CA -0.853 55.287 56.100 0.067 0.000 0.855 17 R CB 0.151 30.458 30.300 0.012 0.000 1.278 17 R HN 0.043 nan 8.270 nan 0.000 0.495 18 C N -0.003 119.330 119.300 0.054 0.000 2.676 18 C HA 0.760 5.219 4.460 -0.001 0.000 0.416 18 C C 1.271 176.112 174.990 -0.248 0.000 1.299 18 C CA 0.369 59.213 59.018 -0.289 0.000 2.048 18 C CB 0.303 27.511 27.740 -0.888 0.000 2.713 18 C HN 0.944 nan 8.230 nan 0.000 0.624 19 A N 2.274 124.989 122.820 -0.174 0.000 1.917 19 A HA 0.586 4.905 4.320 -0.001 0.000 0.200 19 A C 0.216 177.905 177.584 0.174 0.000 1.671 19 A CA 0.603 52.661 52.037 0.035 0.000 1.034 19 A CB 0.077 19.224 19.000 0.245 0.000 1.057 19 A HN 1.660 nan 8.150 nan 0.000 0.507 20 Y N -2.919 117.435 120.300 0.089 0.000 2.624 20 Y HA 0.745 5.294 4.550 -0.001 0.000 0.334 20 Y C -0.842 175.122 175.900 0.107 0.000 1.155 20 Y CA -1.240 56.933 58.100 0.123 0.000 1.046 20 Y CB 0.618 39.207 38.460 0.215 0.000 1.316 20 Y HN 0.415 nan 8.280 nan 0.000 0.457 21 A N 1.831 124.730 122.820 0.130 0.000 2.350 21 A HA 0.607 4.927 4.320 -0.001 0.000 0.324 21 A C -1.241 176.359 177.584 0.028 0.000 1.118 21 A CA -0.792 51.160 52.037 -0.141 0.000 0.783 21 A CB 1.503 20.415 19.000 -0.146 0.000 1.236 21 A HN 0.790 nan 8.150 nan 0.000 0.457 22 E N 2.609 122.755 120.200 -0.089 0.000 2.081 22 E HA 0.514 4.863 4.350 -0.001 0.000 0.276 22 E C -1.421 175.080 176.600 -0.165 0.000 0.950 22 E CA -0.289 56.068 56.400 -0.072 0.000 0.776 22 E CB 0.581 30.273 29.700 -0.013 0.000 1.094 22 E HN 0.630 nan 8.360 nan 0.000 0.402 23 L N 4.469 125.577 121.223 -0.191 0.000 2.295 23 L HA 0.399 4.738 4.340 -0.001 0.000 0.285 23 L C -0.353 176.442 176.870 -0.125 0.000 1.035 23 L CA -1.109 53.587 54.840 -0.239 0.000 0.806 23 L CB 1.738 43.591 42.059 -0.343 0.000 1.214 23 L HN 0.324 nan 8.230 nan 0.000 0.426 24 V N 4.066 123.946 119.914 -0.056 0.000 2.498 24 V HA 0.338 4.457 4.120 -0.001 0.000 0.279 24 V C 0.221 176.390 176.094 0.126 0.000 1.048 24 V CA -0.475 61.834 62.300 0.015 0.000 0.967 24 V CB 1.475 33.305 31.823 0.010 0.000 0.988 24 V HN 0.558 nan 8.190 nan 0.000 0.473 25 V N 1.806 121.765 119.914 0.075 0.000 3.001 25 V HA 0.667 4.786 4.120 -0.001 0.000 0.314 25 V C 0.669 176.780 176.094 0.029 0.000 1.099 25 V CA 0.155 62.505 62.300 0.084 0.000 0.989 25 V CB 1.684 33.563 31.823 0.093 0.000 1.040 25 V HN 0.825 nan 8.190 nan 0.000 0.434 26 T N -2.485 112.072 114.554 0.005 0.000 3.031 26 T HA 0.153 4.502 4.350 -0.001 0.000 0.254 26 T C 0.419 175.117 174.700 -0.004 0.000 1.060 26 T CA 1.128 63.224 62.100 -0.008 0.000 1.135 26 T CB -0.027 68.824 68.868 -0.027 0.000 0.896 26 T HN 0.799 nan 8.240 nan 0.000 0.472 27 D N 0.566 120.967 120.400 0.001 0.000 2.420 27 D HA 0.267 4.907 4.640 -0.001 0.000 0.255 27 D C 0.713 177.026 176.300 0.022 0.000 1.185 27 D CA -0.641 53.362 54.000 0.006 0.000 0.904 27 D CB 1.485 42.283 40.800 -0.003 0.000 1.102 27 D HN 0.015 nan 8.370 nan 0.000 0.534 28 L N 4.331 125.567 121.223 0.021 0.000 2.042 28 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 28 L C 2.117 179.011 176.870 0.040 0.000 1.076 28 L CA 2.345 57.202 54.840 0.029 0.000 0.749 28 L CB -0.433 41.635 42.059 0.016 0.000 0.893 28 L HN 0.515 nan 8.230 nan 0.000 0.432 29 A N -1.245 121.593 122.820 0.030 0.000 1.929 29 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 29 A C 2.342 179.953 177.584 0.044 0.000 1.176 29 A CA 1.596 53.651 52.037 0.031 0.000 0.628 29 A CB -0.403 18.607 19.000 0.017 0.000 0.816 29 A HN 0.439 nan 8.150 nan 0.000 0.444 30 K N -0.059 120.366 120.400 0.041 0.000 2.057 30 K HA -0.067 4.252 4.320 -0.001 0.000 0.206 30 K C 2.323 178.977 176.600 0.090 0.000 1.050 30 K CA 1.460 57.774 56.287 0.046 0.000 0.935 30 K CB -0.172 32.338 32.500 0.016 0.000 0.715 30 K HN 0.428 nan 8.250 nan 0.000 0.439 31 S N 0.790 116.558 115.700 0.113 0.000 2.382 31 S HA -0.151 4.318 4.470 -0.001 0.000 0.228 31 S C 1.864 176.650 174.600 0.310 0.000 1.027 31 S CA 1.069 59.410 58.200 0.234 0.000 0.991 31 S CB -0.158 63.179 63.200 0.228 0.000 0.823 31 S HN 0.298 nan 8.310 nan 0.000 0.469 32 R N 1.496 122.102 120.500 0.176 0.000 2.081 32 R HA -0.105 4.234 4.340 -0.001 0.000 0.235 32 R C 2.165 178.538 176.300 0.123 0.000 1.131 32 R CA 1.633 57.816 56.100 0.139 0.000 0.960 32 R CB -0.380 29.960 30.300 0.067 0.000 0.856 32 R HN 0.341 nan 8.270 nan 0.000 0.436 33 N N -0.243 118.516 118.700 0.098 0.000 2.149 33 N HA -0.216 4.523 4.740 -0.001 0.000 0.188 33 N C 1.463 177.008 175.510 0.059 0.000 1.019 33 N CA 1.506 54.593 53.050 0.061 0.000 0.857 33 N CB -0.243 38.276 38.487 0.054 0.000 0.997 33 N HN 0.221 nan 8.380 nan 0.000 0.426 34 F N -0.353 119.559 119.950 -0.064 0.000 2.074 34 F HA -0.050 4.477 4.527 -0.001 0.000 0.293 34 F C 1.557 177.215 175.800 -0.238 0.000 1.116 34 F CA 1.397 59.282 58.000 -0.192 0.000 1.212 34 F CB -0.577 38.238 39.000 -0.309 0.000 0.998 34 F HN 0.066 nan 8.300 nan 0.000 0.471 35 Y N -0.769 119.556 120.300 0.042 0.000 2.314 35 Y HA -0.089 4.461 4.550 -0.001 0.000 0.293 35 Y C 2.282 178.069 175.900 -0.188 0.000 1.129 35 Y CA 1.394 59.429 58.100 -0.108 0.000 1.201 35 Y CB -0.668 37.798 38.460 0.009 0.000 0.999 35 Y HN -0.085 nan 8.280 nan 0.000 0.541 36 V N -0.691 119.233 119.914 0.017 0.000 2.436 36 V HA -0.128 3.992 4.120 -0.001 0.000 0.240 36 V C 1.558 177.583 176.094 -0.115 0.000 1.040 36 V CA 1.590 63.851 62.300 -0.065 0.000 1.052 36 V CB -0.334 31.472 31.823 -0.029 0.000 0.707 36 V HN 0.240 nan 8.190 nan 0.000 0.469 37 D N 0.379 120.725 120.400 -0.089 0.000 2.137 37 D HA -0.070 4.569 4.640 -0.001 0.000 0.202 37 D C 2.118 178.329 176.300 -0.148 0.000 0.970 37 D CA 1.184 55.126 54.000 -0.097 0.000 0.837 37 D CB -0.065 40.702 40.800 -0.056 0.000 0.981 37 D HN 0.321 nan 8.370 nan 0.000 0.475 38 V N 1.042 120.828 119.914 -0.214 0.000 2.273 38 V HA -0.099 4.021 4.120 -0.001 0.000 0.242 38 V C 2.517 178.405 176.094 -0.345 0.000 1.035 38 V CA 0.999 63.121 62.300 -0.297 0.000 1.013 38 V CB -0.428 31.144 31.823 -0.418 0.000 0.652 38 V HN 0.121 nan 8.190 nan 0.000 0.452 39 L N 0.350 121.313 121.223 -0.434 0.000 2.446 39 L HA 0.284 4.624 4.340 -0.001 0.000 0.219 39 L C 1.788 178.468 176.870 -0.316 0.000 1.116 39 L CA 0.916 55.517 54.840 -0.399 0.000 0.844 39 L CB -0.529 41.243 42.059 -0.478 0.000 0.970 39 L HN 0.651 nan 8.230 nan 0.000 0.457 40 G N 0.959 109.588 108.800 -0.285 0.000 2.160 40 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.251 40 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.251 40 G C 0.287 174.931 174.900 -0.427 0.000 1.008 40 G CA -0.090 44.823 45.100 -0.312 0.000 0.724 40 G HN 0.220 nan 8.290 nan 0.000 0.514 41 L N 0.729 121.754 121.223 -0.331 0.000 2.482 41 L HA 0.268 4.607 4.340 -0.001 0.000 0.273 41 L C 1.013 177.671 176.870 -0.353 0.000 1.228 41 L CA -0.347 54.311 54.840 -0.303 0.000 0.827 41 L CB 0.334 42.280 42.059 -0.188 0.000 1.099 41 L HN 0.222 nan 8.230 nan 0.000 0.494 42 H N 1.272 120.338 119.070 -0.005 0.000 2.488 42 H HA 0.230 4.785 4.556 -0.001 0.000 0.322 42 H C -0.610 174.723 175.328 0.008 0.000 1.078 42 H CA -0.715 55.342 56.048 0.014 0.000 1.260 42 H CB 1.615 31.401 29.762 0.040 0.000 1.425 42 H HN 0.204 nan 8.280 nan 0.000 0.471 43 V N 3.408 123.382 119.914 0.101 0.000 2.470 43 V HA -0.054 4.065 4.120 -0.001 0.000 0.276 43 V C 1.047 177.178 176.094 0.062 0.000 1.040 43 V CA 0.329 62.668 62.300 0.066 0.000 1.008 43 V CB 1.088 32.931 31.823 0.034 0.000 0.990 43 V HN 0.839 nan 8.190 nan 0.000 0.477 44 S N 3.457 119.183 115.700 0.043 0.000 2.470 44 S HA 0.189 4.658 4.470 -0.001 0.000 0.222 44 S C -0.149 174.511 174.600 0.100 0.000 1.024 44 S CA 0.406 58.574 58.200 -0.054 0.000 0.931 44 S CB 0.109 63.070 63.200 -0.398 0.000 0.791 44 S HN 0.746 nan 8.310 nan 0.000 0.513 45 Y N 0.990 121.309 120.300 0.031 0.000 2.583 45 Y HA 0.395 4.944 4.550 -0.001 0.000 0.330 45 Y C -1.931 174.060 175.900 0.152 0.000 1.185 45 Y CA -1.043 57.086 58.100 0.047 0.000 1.107 45 Y CB 0.772 39.183 38.460 -0.082 0.000 1.344 45 Y HN 0.178 nan 8.280 nan 0.000 0.463 46 E N 2.820 122.723 120.200 -0.494 0.000 2.412 46 E HA 0.621 4.971 4.350 -0.001 0.000 0.279 46 E C -1.951 174.412 176.600 -0.395 0.000 0.984 46 E CA -0.912 55.360 56.400 -0.214 0.000 0.788 46 E CB 3.126 32.772 29.700 -0.090 0.000 1.277 46 E HN 0.485 nan 8.360 nan 0.000 0.455 47 D N -0.305 120.045 120.400 -0.083 0.000 3.076 47 D HA 0.040 4.679 4.640 -0.001 0.000 0.301 47 D C 0.484 176.787 176.300 0.005 0.000 1.260 47 D CA -0.422 53.553 54.000 -0.042 0.000 1.027 47 D CB -0.213 40.621 40.800 0.056 0.000 1.370 47 D HN 0.581 nan 8.370 nan 0.000 0.602 48 E N -0.636 119.576 120.200 0.020 0.000 2.481 48 E HA 0.004 4.353 4.350 -0.001 0.000 0.195 48 E C 0.046 176.661 176.600 0.025 0.000 1.047 48 E CA 0.400 56.810 56.400 0.016 0.000 0.867 48 E CB -0.233 29.475 29.700 0.013 0.000 0.858 48 E HN 0.257 nan 8.360 nan 0.000 0.513 49 N N 0.056 118.782 118.700 0.043 0.000 2.382 49 N HA 0.095 4.835 4.740 -0.001 0.000 0.200 49 N C -0.097 175.433 175.510 0.032 0.000 1.122 49 N CA 0.281 53.355 53.050 0.040 0.000 0.870 49 N CB 0.877 39.396 38.487 0.053 0.000 1.176 49 N HN 0.164 nan 8.380 nan 0.000 0.474 50 Q N 0.220 120.059 119.800 0.064 0.000 2.421 50 Q HA 0.586 4.925 4.340 -0.001 0.000 0.280 50 Q C -1.133 174.900 176.000 0.054 0.000 1.085 50 Q CA -0.483 55.332 55.803 0.021 0.000 0.807 50 Q CB 3.108 31.875 28.738 0.048 0.000 1.405 50 Q HN 0.006 nan 8.270 nan 0.000 0.419 51 I N 1.445 121.973 120.570 -0.070 0.000 2.466 51 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 51 I C -1.375 174.661 176.117 -0.136 0.000 1.026 51 I CA -0.784 60.511 61.300 -0.009 0.000 1.078 51 I CB 1.341 39.325 38.000 -0.028 0.000 1.249 51 I HN 0.526 nan 8.210 nan 0.000 0.429 52 Y N 6.399 126.686 120.300 -0.022 0.000 2.335 52 Y HA 0.672 5.221 4.550 -0.001 0.000 0.338 52 Y C -0.348 175.524 175.900 -0.048 0.000 0.977 52 Y CA -0.614 57.445 58.100 -0.068 0.000 1.114 52 Y CB 1.570 40.054 38.460 0.041 0.000 1.182 52 Y HN 0.292 nan 8.280 nan 0.000 0.463 53 L N 4.892 126.153 121.223 0.062 0.000 2.388 53 L HA 0.718 5.057 4.340 -0.001 0.000 0.264 53 L C -0.747 176.191 176.870 0.114 0.000 0.998 53 L CA -1.071 53.803 54.840 0.056 0.000 0.817 53 L CB 2.655 44.702 42.059 -0.021 0.000 1.338 53 L HN 0.638 nan 8.230 nan 0.000 0.414 54 R N 0.234 120.807 120.500 0.122 0.000 2.808 54 R HA 0.725 5.065 4.340 -0.001 0.000 0.272 54 R C -0.756 175.668 176.300 0.208 0.000 0.995 54 R CA -0.689 55.502 56.100 0.152 0.000 0.917 54 R CB 1.868 32.215 30.300 0.078 0.000 1.217 54 R HN 0.621 nan 8.270 nan 0.000 0.471 55 S N 0.889 116.725 115.700 0.226 0.000 2.634 55 S HA 0.118 4.587 4.470 -0.001 0.000 0.261 55 S C 0.645 175.412 174.600 0.279 0.000 1.271 55 S CA -0.711 57.649 58.200 0.266 0.000 0.985 55 S CB 0.356 63.733 63.200 0.294 0.000 0.968 55 S HN 0.597 nan 8.310 nan 0.000 0.568 56 F N 1.137 121.164 119.950 0.128 0.000 2.171 56 F HA 0.043 4.569 4.527 -0.001 0.000 0.300 56 F C 2.050 177.876 175.800 0.044 0.000 1.090 56 F CA 1.564 59.594 58.000 0.049 0.000 1.293 56 F CB -0.309 38.758 39.000 0.112 0.000 1.013 56 F HN 0.744 nan 8.300 nan 0.000 0.486 57 E N -0.350 119.929 120.200 0.132 0.000 2.465 57 E HA 0.007 4.356 4.350 -0.001 0.000 0.195 57 E C -0.011 176.615 176.600 0.043 0.000 1.028 57 E CA -0.173 56.261 56.400 0.056 0.000 0.899 57 E CB 0.163 29.957 29.700 0.156 0.000 1.032 57 E HN 0.178 nan 8.360 nan 0.000 0.468 58 E N 0.368 120.589 120.200 0.034 0.000 2.331 58 E HA 0.054 4.403 4.350 -0.001 0.000 0.272 58 E C 0.084 176.683 176.600 -0.001 0.000 1.036 58 E CA -0.244 56.156 56.400 -0.001 0.000 0.864 58 E CB 0.458 30.146 29.700 -0.021 0.000 1.035 58 E HN 0.121 nan 8.360 nan 0.000 0.408 59 F N 4.446 124.320 119.950 -0.127 0.000 2.653 59 F HA 0.315 4.842 4.527 -0.001 0.000 0.288 59 F C 0.695 176.361 175.800 -0.224 0.000 1.121 59 F CA -0.602 57.288 58.000 -0.182 0.000 1.384 59 F CB -0.599 38.255 39.000 -0.243 0.000 1.115 59 F HN 0.397 nan 8.300 nan 0.000 0.599 60 I N -0.201 119.761 120.570 -1.014 0.000 3.194 60 I HA 0.036 4.206 4.170 -0.001 0.000 0.283 60 I C 2.119 178.075 176.117 -0.269 0.000 1.199 60 I CA -0.235 60.698 61.300 -0.612 0.000 1.328 60 I CB 0.247 37.891 38.000 -0.593 0.000 1.404 60 I HN 0.183 nan 8.210 nan 0.000 0.618 61 H N 2.667 121.563 119.070 -0.290 0.000 2.352 61 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 61 H C -0.095 175.198 175.328 -0.059 0.000 1.097 61 H CA 2.109 58.052 56.048 -0.176 0.000 1.311 61 H CB 0.139 29.788 29.762 -0.188 0.000 1.377 61 H HN 0.828 nan 8.280 nan 0.000 0.504 62 H N -3.236 115.794 119.070 -0.066 0.000 3.024 62 H HA 0.139 4.694 4.556 -0.001 0.000 0.324 62 H C -0.746 174.602 175.328 0.032 0.000 1.347 62 H CA -0.539 55.486 56.048 -0.039 0.000 1.182 62 H CB 0.479 30.257 29.762 0.027 0.000 1.889 62 H HN 0.055 nan 8.280 nan 0.000 0.528 63 N N -0.174 118.701 118.700 0.291 0.000 2.210 63 N HA 0.190 4.929 4.740 -0.001 0.000 0.203 63 N C -0.667 175.078 175.510 0.392 0.000 1.175 63 N CA -0.028 53.218 53.050 0.327 0.000 0.894 63 N CB 1.216 39.887 38.487 0.306 0.000 1.041 63 N HN 0.228 nan 8.380 nan 0.000 0.506 64 L N 1.013 122.414 121.223 0.297 0.000 2.464 64 L HA 0.509 4.849 4.340 -0.001 0.000 0.266 64 L C -1.699 175.094 176.870 -0.128 0.000 0.965 64 L CA -0.851 54.070 54.840 0.135 0.000 0.833 64 L CB 2.046 44.162 42.059 0.096 0.000 1.296 64 L HN -0.280 nan 8.230 nan 0.000 0.405 65 V N 5.776 125.549 119.914 -0.235 0.000 2.409 65 V HA 0.484 4.603 4.120 -0.001 0.000 0.291 65 V C -0.258 175.616 176.094 -0.366 0.000 1.020 65 V CA -0.570 61.412 62.300 -0.530 0.000 0.848 65 V CB 1.589 32.979 31.823 -0.722 0.000 0.990 65 V HN 0.559 nan 8.190 nan 0.000 0.430 66 L N 4.512 125.519 121.223 -0.361 0.000 2.265 66 L HA 0.550 4.889 4.340 -0.001 0.000 0.289 66 L C 0.120 176.873 176.870 -0.195 0.000 1.033 66 L CA -0.062 54.635 54.840 -0.238 0.000 0.814 66 L CB 1.315 43.260 42.059 -0.191 0.000 1.203 66 L HN 0.578 nan 8.230 nan 0.000 0.423 67 T N 2.756 117.227 114.554 -0.139 0.000 2.779 67 T HA 0.220 4.570 4.350 -0.001 0.000 0.280 67 T C -0.047 174.630 174.700 -0.038 0.000 0.987 67 T CA -0.657 61.389 62.100 -0.090 0.000 0.966 67 T CB 1.667 70.483 68.868 -0.087 0.000 0.933 67 T HN 0.401 nan 8.240 nan 0.000 0.442 68 K N 2.041 122.430 120.400 -0.019 0.000 2.401 68 K HA 0.488 4.808 4.320 -0.001 0.000 0.278 68 K C 0.316 176.915 176.600 -0.002 0.000 1.018 68 K CA 0.008 56.293 56.287 -0.003 0.000 0.981 68 K CB 0.197 32.699 32.500 0.003 0.000 0.933 68 K HN 0.875 nan 8.250 nan 0.000 0.477 69 G N 2.941 111.741 108.800 0.001 0.000 2.550 69 G HA2 0.239 4.199 3.960 -0.001 0.000 0.293 69 G HA3 0.239 4.199 3.960 -0.001 0.000 0.293 69 G C -2.496 172.402 174.900 -0.003 0.000 1.402 69 G CA -0.878 44.221 45.100 -0.001 0.000 0.784 69 G HN 0.427 nan 8.290 nan 0.000 0.482 70 P HA 0.102 nan 4.420 nan 0.000 0.220 70 P C 0.310 177.602 177.300 -0.014 0.000 1.152 70 P CA 0.674 63.768 63.100 -0.010 0.000 0.812 70 P CB 0.533 32.227 31.700 -0.010 0.000 0.792 71 V N 0.629 120.537 119.914 -0.011 0.000 2.482 71 V HA 0.519 4.639 4.120 -0.001 0.000 0.295 71 V C 0.084 176.179 176.094 0.001 0.000 1.026 71 V CA -1.432 60.858 62.300 -0.015 0.000 0.856 71 V CB 1.262 33.073 31.823 -0.020 0.000 1.001 71 V HN 0.097 nan 8.190 nan 0.000 0.424 72 A N 4.183 127.000 122.820 -0.006 0.000 2.524 72 A HA 0.734 5.053 4.320 -0.001 0.000 0.250 72 A C 0.475 178.132 177.584 0.122 0.000 1.078 72 A CA 0.865 52.929 52.037 0.046 0.000 0.761 72 A CB 0.020 18.945 19.000 -0.124 0.000 1.012 72 A HN 1.817 nan 8.150 nan 0.000 0.500 73 A N 1.989 124.939 122.820 0.216 0.000 2.586 73 A HA 0.551 4.870 4.320 -0.001 0.000 0.291 73 A C -0.942 176.632 177.584 -0.016 0.000 1.062 73 A CA -0.655 51.455 52.037 0.123 0.000 0.666 73 A CB 0.320 19.330 19.000 0.017 0.000 1.281 73 A HN 1.867 nan 8.150 nan 0.000 0.421 74 L N 0.880 122.053 121.223 -0.084 0.000 2.410 74 L HA 0.438 4.778 4.340 -0.001 0.000 0.273 74 L C 1.094 177.888 176.870 -0.127 0.000 1.144 74 L CA 0.675 55.421 54.840 -0.157 0.000 0.863 74 L CB 0.428 42.406 42.059 -0.136 0.000 1.140 74 L HN 0.861 nan 8.230 nan 0.000 0.463 75 K N 3.779 124.092 120.400 -0.145 0.000 2.244 75 K HA 0.454 4.774 4.320 -0.001 0.000 0.200 75 K C -0.191 176.310 176.600 -0.166 0.000 1.052 75 K CA 0.633 56.843 56.287 -0.128 0.000 0.980 75 K CB 0.390 32.829 32.500 -0.101 0.000 0.838 75 K HN 0.761 nan 8.250 nan 0.000 0.481 76 A N 1.288 123.977 122.820 -0.217 0.000 2.540 76 A HA 0.424 4.743 4.320 -0.001 0.000 0.297 76 A C -1.128 176.173 177.584 -0.470 0.000 1.056 76 A CA -0.934 50.926 52.037 -0.295 0.000 0.700 76 A CB 0.935 19.755 19.000 -0.299 0.000 1.280 76 A HN 0.209 nan 8.150 nan 0.000 0.398 77 M N 1.920 121.163 119.600 -0.595 0.000 2.113 77 M HA 0.733 5.212 4.480 -0.001 0.000 0.352 77 M C -0.055 175.633 176.300 -1.021 0.000 1.170 77 M CA -0.394 54.239 55.300 -1.111 0.000 1.053 77 M CB 1.325 32.980 32.600 -1.574 0.000 1.601 77 M HN 0.817 nan 8.290 nan 0.000 0.459 78 A N 4.067 126.283 122.820 -1.006 0.000 2.317 78 A HA 0.873 5.193 4.320 -0.001 0.000 0.327 78 A C -1.359 175.843 177.584 -0.637 0.000 1.178 78 A CA -0.536 51.046 52.037 -0.759 0.000 0.817 78 A CB 0.607 19.055 19.000 -0.920 0.000 1.189 78 A HN 0.802 nan 8.150 nan 0.000 0.489 79 F N 0.976 120.746 119.950 -0.300 0.000 2.469 79 F HA 0.550 5.076 4.527 -0.001 0.000 0.332 79 F C 0.766 176.383 175.800 -0.304 0.000 1.103 79 F CA -0.472 57.400 58.000 -0.213 0.000 0.979 79 F CB 1.783 40.659 39.000 -0.206 0.000 1.137 79 F HN 0.617 nan 8.300 nan 0.000 0.463 80 R N 2.398 122.759 120.500 -0.232 0.000 2.390 80 R HA 0.605 4.945 4.340 -0.001 0.000 0.291 80 R C -0.761 175.445 176.300 -0.155 0.000 1.070 80 R CA -0.509 55.237 56.100 -0.590 0.000 1.014 80 R CB 0.946 30.936 30.300 -0.517 0.000 1.007 80 R HN 0.646 nan 8.270 nan 0.000 0.466 81 V N 1.627 121.490 119.914 -0.085 0.000 3.096 81 V HA 0.416 4.535 4.120 -0.001 0.000 0.319 81 V C 1.229 177.400 176.094 0.128 0.000 1.082 81 V CA -0.767 61.565 62.300 0.053 0.000 1.022 81 V CB 1.760 33.640 31.823 0.095 0.000 1.103 81 V HN 0.898 nan 8.190 nan 0.000 0.455 82 R N 0.498 121.039 120.500 0.067 0.000 2.090 82 R HA 0.051 4.391 4.340 -0.001 0.000 0.228 82 R C 0.816 177.095 176.300 -0.035 0.000 1.110 82 R CA 1.592 57.737 56.100 0.076 0.000 0.973 82 R CB -0.038 30.262 30.300 0.001 0.000 0.869 82 R HN 1.047 nan 8.270 nan 0.000 0.440 83 T N -4.686 109.738 114.554 -0.217 0.000 2.883 83 T HA 0.367 4.716 4.350 -0.001 0.000 0.296 83 T C -2.402 172.008 174.700 -0.483 0.000 1.117 83 T CA -2.010 59.719 62.100 -0.618 0.000 1.006 83 T CB 2.201 70.864 68.868 -0.342 0.000 1.191 83 T HN -0.248 nan 8.240 nan 0.000 0.508 84 P HA -0.100 nan 4.420 nan 0.000 0.216 84 P C 1.041 178.316 177.300 -0.042 0.000 1.150 84 P CA 1.228 64.251 63.100 -0.128 0.000 0.843 84 P CB 0.045 31.684 31.700 -0.101 0.000 0.787 85 E N -0.830 119.315 120.200 -0.093 0.000 2.268 85 E HA -0.142 4.207 4.350 -0.001 0.000 0.195 85 E C 1.579 178.162 176.600 -0.028 0.000 0.995 85 E CA 0.853 57.225 56.400 -0.045 0.000 0.836 85 E CB -0.886 28.777 29.700 -0.061 0.000 0.763 85 E HN 0.336 nan 8.360 nan 0.000 0.491 86 D N -0.258 120.117 120.400 -0.042 0.000 2.310 86 D HA -0.076 4.564 4.640 -0.001 0.000 0.212 86 D C 1.611 177.915 176.300 0.005 0.000 0.965 86 D CA 0.497 54.476 54.000 -0.035 0.000 0.879 86 D CB 0.333 41.107 40.800 -0.044 0.000 0.921 86 D HN 0.093 nan 8.370 nan 0.000 0.510 87 V N 1.520 121.475 119.914 0.069 0.000 2.379 87 V HA -0.179 3.940 4.120 -0.001 0.000 0.245 87 V C 2.008 178.161 176.094 0.098 0.000 1.044 87 V CA 1.423 63.801 62.300 0.130 0.000 1.036 87 V CB -0.256 31.690 31.823 0.204 0.000 0.664 87 V HN 0.076 nan 8.190 nan 0.000 0.453 88 D N 0.313 120.755 120.400 0.070 0.000 2.097 88 D HA -0.161 4.479 4.640 -0.001 0.000 0.195 88 D C 2.194 178.525 176.300 0.050 0.000 0.989 88 D CA 1.193 55.230 54.000 0.062 0.000 0.827 88 D CB -0.163 40.663 40.800 0.043 0.000 0.966 88 D HN 0.418 nan 8.370 nan 0.000 0.456 89 K N 0.941 121.352 120.400 0.020 0.000 2.044 89 K HA -0.159 4.160 4.320 -0.001 0.000 0.210 89 K C 2.200 178.812 176.600 0.020 0.000 1.049 89 K CA 1.441 57.733 56.287 0.007 0.000 0.927 89 K CB -0.149 32.328 32.500 -0.040 0.000 0.713 89 K HN 0.033 nan 8.250 nan 0.000 0.443 90 A N 1.239 124.036 122.820 -0.037 0.000 1.902 90 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 90 A C 2.087 179.783 177.584 0.187 0.000 1.181 90 A CA 1.767 53.766 52.037 -0.063 0.000 0.623 90 A CB -0.471 18.340 19.000 -0.316 0.000 0.818 90 A HN 0.421 nan 8.150 nan 0.000 0.443 91 E N -0.229 120.065 120.200 0.158 0.000 2.051 91 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 91 E C 2.143 178.849 176.600 0.177 0.000 0.991 91 E CA 1.151 57.664 56.400 0.188 0.000 0.799 91 E CB -0.270 29.518 29.700 0.146 0.000 0.748 91 E HN 0.536 nan 8.360 nan 0.000 0.449 92 A N -0.057 122.840 122.820 0.127 0.000 1.930 92 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 92 A C 1.997 179.631 177.584 0.084 0.000 1.175 92 A CA 1.330 53.420 52.037 0.089 0.000 0.627 92 A CB -0.858 18.177 19.000 0.059 0.000 0.815 92 A HN 0.542 nan 8.150 nan 0.000 0.443 93 Y N -0.925 119.361 120.300 -0.024 0.000 2.070 93 Y HA -0.292 4.257 4.550 -0.001 0.000 0.280 93 Y C 2.162 177.969 175.900 -0.155 0.000 1.148 93 Y CA 2.391 60.414 58.100 -0.127 0.000 1.125 93 Y CB -0.446 37.876 38.460 -0.229 0.000 0.975 93 Y HN 0.394 nan 8.280 nan 0.000 0.492 94 Y N -0.138 120.270 120.300 0.181 0.000 2.457 94 Y HA -0.153 4.396 4.550 -0.001 0.000 0.292 94 Y C 2.445 178.369 175.900 0.040 0.000 1.125 94 Y CA 1.221 59.394 58.100 0.122 0.000 1.254 94 Y CB -0.343 38.230 38.460 0.188 0.000 1.012 94 Y HN 0.247 nan 8.280 nan 0.000 0.555 95 Q N -0.042 119.850 119.800 0.154 0.000 2.083 95 Q HA -0.207 4.132 4.340 -0.001 0.000 0.198 95 Q C 2.106 178.107 176.000 0.003 0.000 0.969 95 Q CA 1.421 57.269 55.803 0.075 0.000 0.838 95 Q CB -0.062 28.718 28.738 0.071 0.000 0.900 95 Q HN 0.523 nan 8.270 nan 0.000 0.436 96 E N 0.614 120.781 120.200 -0.056 0.000 2.150 96 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 96 E C 1.562 178.080 176.600 -0.136 0.000 0.985 96 E CA 0.536 56.870 56.400 -0.110 0.000 0.814 96 E CB 0.083 29.683 29.700 -0.168 0.000 0.752 96 E HN 0.320 nan 8.360 nan 0.000 0.466 97 L N -0.277 120.845 121.223 -0.168 0.000 2.622 97 L HA 0.064 4.403 4.340 -0.001 0.000 0.233 97 L C 1.299 178.134 176.870 -0.058 0.000 1.156 97 L CA 0.467 55.220 54.840 -0.145 0.000 0.866 97 L CB -0.120 41.832 42.059 -0.178 0.000 0.980 97 L HN 0.355 nan 8.230 nan 0.000 0.448 98 G N -0.428 108.357 108.800 -0.024 0.000 2.221 98 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.265 98 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.265 98 G C 0.138 175.052 174.900 0.023 0.000 1.041 98 G CA 0.051 45.149 45.100 -0.003 0.000 0.807 98 G HN 0.347 nan 8.290 nan 0.000 0.502 99 C N -0.279 119.065 119.300 0.073 0.000 2.398 99 C HA 0.654 5.113 4.460 -0.001 0.000 0.364 99 C C 1.301 176.340 174.990 0.083 0.000 1.219 99 C CA -0.919 58.155 59.018 0.093 0.000 2.312 99 C CB 1.124 28.985 27.740 0.201 0.000 2.428 99 C HN 0.687 nan 8.230 nan 0.000 0.564 100 R N 1.576 122.105 120.500 0.049 0.000 2.449 100 R HA 0.349 4.689 4.340 -0.001 0.000 0.296 100 R C 0.135 176.471 176.300 0.060 0.000 1.047 100 R CA 0.546 56.673 56.100 0.045 0.000 1.018 100 R CB 0.397 30.709 30.300 0.020 0.000 0.962 100 R HN 0.983 nan 8.270 nan 0.000 0.428 101 T N 0.490 115.094 114.554 0.083 0.000 2.916 101 T HA 0.418 4.767 4.350 -0.001 0.000 0.292 101 T C -0.783 173.994 174.700 0.128 0.000 1.055 101 T CA -0.918 61.247 62.100 0.107 0.000 1.009 101 T CB 1.989 70.944 68.868 0.145 0.000 1.118 101 T HN 0.678 nan 8.240 nan 0.000 0.497 102 E N 0.629 120.940 120.200 0.184 0.000 2.278 102 E HA 0.497 4.847 4.350 -0.001 0.000 0.272 102 E C -1.284 175.543 176.600 0.379 0.000 0.890 102 E CA -0.795 55.763 56.400 0.263 0.000 0.770 102 E CB 1.907 31.802 29.700 0.326 0.000 1.212 102 E HN 0.631 nan 8.360 nan 0.000 0.415 103 R N 2.878 123.524 120.500 0.243 0.000 2.460 103 R HA 0.483 4.822 4.340 -0.001 0.000 0.303 103 R C -1.019 175.298 176.300 0.028 0.000 0.968 103 R CA -0.386 55.832 56.100 0.196 0.000 0.889 103 R CB 1.068 31.451 30.300 0.138 0.000 1.123 103 R HN 0.449 nan 8.270 nan 0.000 0.455 104 R N 3.932 124.387 120.500 -0.076 0.000 2.507 104 R HA 0.177 4.516 4.340 -0.001 0.000 0.298 104 R C -0.095 176.140 176.300 -0.108 0.000 1.087 104 R CA -0.889 55.053 56.100 -0.263 0.000 0.917 104 R CB 1.592 31.427 30.300 -0.775 0.000 1.173 104 R HN 0.446 nan 8.270 nan 0.000 0.472 105 K N 0.566 120.932 120.400 -0.056 0.000 2.280 105 K HA -0.071 4.248 4.320 -0.001 0.000 0.202 105 K C 0.365 176.955 176.600 -0.017 0.000 1.047 105 K CA 1.243 57.526 56.287 -0.006 0.000 0.942 105 K CB 0.247 32.748 32.500 0.001 0.000 0.739 105 K HN 0.446 nan 8.250 nan 0.000 0.457 106 D N -0.311 120.049 120.400 -0.067 0.000 2.538 106 D HA 0.211 4.850 4.640 -0.001 0.000 0.231 106 D C 0.163 176.407 176.300 -0.093 0.000 1.229 106 D CA 0.395 54.354 54.000 -0.068 0.000 0.828 106 D CB 0.452 41.207 40.800 -0.074 0.000 1.035 106 D HN 0.197 nan 8.370 nan 0.000 0.495 107 G N 0.357 109.096 108.800 -0.101 0.000 2.781 107 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.683 107 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.683 107 G C 0.039 174.847 174.900 -0.153 0.000 1.390 107 G CA -0.769 44.300 45.100 -0.052 0.000 0.850 107 G HN 0.174 nan 8.290 nan 0.000 0.557 108 F N 0.019 119.989 119.950 0.032 0.000 2.656 108 F HA 0.395 4.921 4.527 -0.001 0.000 0.291 108 F C 1.671 177.488 175.800 0.028 0.000 1.122 108 F CA 0.982 59.004 58.000 0.037 0.000 1.427 108 F CB 0.686 39.722 39.000 0.060 0.000 1.125 108 F HN 0.712 nan 8.300 nan 0.000 0.583 109 V N -2.691 117.341 119.914 0.198 0.000 3.102 109 V HA 0.486 4.605 4.120 -0.001 0.000 0.312 109 V C -0.362 175.752 176.094 0.033 0.000 1.135 109 V CA -1.770 60.618 62.300 0.147 0.000 1.022 109 V CB 1.566 33.467 31.823 0.131 0.000 1.056 109 V HN -0.130 nan 8.190 nan 0.000 0.436 110 K N 0.824 121.198 120.400 -0.043 0.000 2.336 110 K HA 0.466 4.785 4.320 -0.001 0.000 0.262 110 K C 1.249 177.518 176.600 -0.551 0.000 0.992 110 K CA 0.823 56.845 56.287 -0.443 0.000 0.927 110 K CB 0.383 32.349 32.500 -0.889 0.000 0.956 110 K HN 1.666 nan 8.250 nan 0.000 0.495 111 G N 0.943 109.301 108.800 -0.736 0.000 2.196 111 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.268 111 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.268 111 G C 0.030 174.689 174.900 -0.401 0.000 0.975 111 G CA 0.151 44.769 45.100 -0.803 0.000 0.648 111 G HN 0.382 nan 8.290 nan 0.000 0.538 112 I N 0.627 121.018 120.570 -0.298 0.000 2.509 112 I HA 0.612 4.781 4.170 -0.001 0.000 0.293 112 I C 1.189 177.235 176.117 -0.118 0.000 1.020 112 I CA -0.121 61.017 61.300 -0.271 0.000 1.088 112 I CB 1.066 38.853 38.000 -0.356 0.000 1.267 112 I HN 0.095 nan 8.210 nan 0.000 0.430 113 G N 3.404 112.190 108.800 -0.025 0.000 2.975 113 G HA2 0.065 4.024 3.960 -0.001 0.000 0.159 113 G HA3 0.065 4.024 3.960 -0.001 0.000 0.159 113 G C -0.447 174.517 174.900 0.106 0.000 1.525 113 G CA -0.124 44.997 45.100 0.035 0.000 1.075 113 G HN 0.574 nan 8.290 nan 0.000 0.574 114 D N 0.737 121.221 120.400 0.141 0.000 2.581 114 D HA 0.376 5.015 4.640 -0.001 0.000 0.238 114 D C 0.049 176.513 176.300 0.272 0.000 1.145 114 D CA 0.950 55.051 54.000 0.168 0.000 0.866 114 D CB 0.154 41.056 40.800 0.169 0.000 1.151 114 D HN 0.575 nan 8.370 nan 0.000 0.500 115 A N 3.721 126.710 122.820 0.280 0.000 2.520 115 A HA 0.570 4.890 4.320 -0.001 0.000 0.298 115 A C -1.638 176.245 177.584 0.499 0.000 1.051 115 A CA -0.839 51.459 52.037 0.435 0.000 0.690 115 A CB 1.351 20.653 19.000 0.502 0.000 1.281 115 A HN 0.537 nan 8.150 nan 0.000 0.402 116 L N 1.879 123.393 121.223 0.484 0.000 2.305 116 L HA 0.698 5.038 4.340 -0.001 0.000 0.284 116 L C -0.056 177.006 176.870 0.320 0.000 1.013 116 L CA -0.099 55.001 54.840 0.433 0.000 0.819 116 L CB 1.185 43.470 42.059 0.377 0.000 1.227 116 L HN 0.782 nan 8.230 nan 0.000 0.417 117 R N 3.710 124.306 120.500 0.160 0.000 2.604 117 R HA 0.839 5.179 4.340 -0.001 0.000 0.287 117 R C -1.199 175.097 176.300 -0.007 0.000 0.970 117 R CA -0.801 55.233 56.100 -0.110 0.000 0.946 117 R CB 2.175 32.114 30.300 -0.603 0.000 1.127 117 R HN 0.559 nan 8.270 nan 0.000 0.473 118 V N -1.620 118.262 119.914 -0.054 0.000 3.007 118 V HA 0.465 4.585 4.120 -0.001 0.000 0.311 118 V C -0.823 175.216 176.094 -0.091 0.000 1.120 118 V CA -1.032 61.217 62.300 -0.084 0.000 0.980 118 V CB 2.282 33.936 31.823 -0.282 0.000 1.033 118 V HN 0.740 nan 8.190 nan 0.000 0.429 119 E N 3.388 123.548 120.200 -0.067 0.000 2.014 119 E HA 0.278 4.628 4.350 -0.001 0.000 0.275 119 E C -0.812 175.748 176.600 -0.067 0.000 0.997 119 E CA -0.479 55.877 56.400 -0.073 0.000 0.804 119 E CB 0.856 30.519 29.700 -0.062 0.000 1.090 119 E HN 0.915 nan 8.360 nan 0.000 0.401 120 D N 3.236 123.575 120.400 -0.101 0.000 2.377 120 D HA 0.052 4.691 4.640 -0.001 0.000 0.245 120 D C -1.741 174.479 176.300 -0.132 0.000 1.196 120 D CA -2.018 51.943 54.000 -0.065 0.000 0.962 120 D CB 0.758 41.461 40.800 -0.162 0.000 1.127 120 D HN 0.019 nan 8.370 nan 0.000 0.471 121 P HA -0.044 nan 4.420 nan 0.000 0.220 121 P C 0.897 178.060 177.300 -0.229 0.000 1.144 121 P CA 1.134 64.054 63.100 -0.300 0.000 0.800 121 P CB 0.051 31.437 31.700 -0.524 0.000 0.772 122 L N -3.248 117.865 121.223 -0.184 0.000 2.607 122 L HA 0.367 4.706 4.340 -0.001 0.000 0.228 122 L C 1.405 178.217 176.870 -0.097 0.000 1.123 122 L CA 0.477 55.307 54.840 -0.017 0.000 0.890 122 L CB -0.687 41.505 42.059 0.221 0.000 1.103 122 L HN 0.083 nan 8.230 nan 0.000 0.468 123 G N -0.005 108.699 108.800 -0.160 0.000 2.141 123 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.231 123 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.231 123 G C -0.019 174.644 174.900 -0.395 0.000 0.984 123 G CA -0.465 44.466 45.100 -0.281 0.000 0.660 123 G HN 0.179 nan 8.290 nan 0.000 0.525 124 F N 1.924 121.773 119.950 -0.168 0.000 2.394 124 F HA 0.494 5.021 4.527 -0.001 0.000 0.340 124 F C -1.506 174.217 175.800 -0.128 0.000 1.105 124 F CA -2.352 55.564 58.000 -0.141 0.000 1.124 124 F CB 1.602 40.527 39.000 -0.126 0.000 1.145 124 F HN -0.140 nan 8.300 nan 0.000 0.505 125 P HA 0.040 nan 4.420 nan 0.000 0.273 125 P C -1.221 176.145 177.300 0.110 0.000 1.428 125 P CA 0.089 63.194 63.100 0.008 0.000 0.995 125 P CB -0.075 31.578 31.700 -0.079 0.000 1.286 126 Y N 1.470 121.696 120.300 -0.124 0.000 2.320 126 Y HA 0.384 4.933 4.550 -0.001 0.000 0.324 126 Y C 1.056 176.770 175.900 -0.309 0.000 1.190 126 Y CA -1.264 56.720 58.100 -0.194 0.000 1.215 126 Y CB 1.260 39.670 38.460 -0.083 0.000 1.221 126 Y HN 0.378 nan 8.280 nan 0.000 0.486 127 E N 2.355 122.350 120.200 -0.342 0.000 2.227 127 E HA 0.538 4.887 4.350 -0.001 0.000 0.268 127 E C -1.921 174.420 176.600 -0.433 0.000 0.907 127 E CA -0.565 55.679 56.400 -0.260 0.000 0.786 127 E CB 1.117 30.719 29.700 -0.163 0.000 1.191 127 E HN 0.402 nan 8.360 nan 0.000 0.411 128 F N 3.900 124.005 119.950 0.258 0.000 2.540 128 F HA 0.542 5.068 4.527 -0.001 0.000 0.317 128 F C -0.513 175.505 175.800 0.363 0.000 1.104 128 F CA -0.765 57.391 58.000 0.259 0.000 0.913 128 F CB 1.293 40.413 39.000 0.199 0.000 1.170 128 F HN 0.384 nan 8.300 nan 0.000 0.450 129 F N 1.162 121.319 119.950 0.346 0.000 2.678 129 F HA 0.556 5.082 4.527 -0.001 0.000 0.308 129 F C -1.022 174.964 175.800 0.309 0.000 1.118 129 F CA -1.281 56.897 58.000 0.297 0.000 0.959 129 F CB 1.085 40.230 39.000 0.242 0.000 1.305 129 F HN 0.391 nan 8.300 nan 0.000 0.443 130 F N 0.916 120.968 119.950 0.169 0.000 2.532 130 F HA 0.436 4.963 4.527 -0.001 0.000 0.278 130 F C 0.669 176.665 175.800 0.328 0.000 0.975 130 F CA 0.459 58.512 58.000 0.089 0.000 1.292 130 F CB 0.176 39.225 39.000 0.082 0.000 1.112 130 F HN 0.378 nan 8.300 nan 0.000 0.703 131 E N 2.181 122.552 120.200 0.285 0.000 2.324 131 E HA 0.211 4.560 4.350 -0.001 0.000 0.271 131 E C -0.410 176.260 176.600 0.117 0.000 1.028 131 E CA 0.273 56.725 56.400 0.086 0.000 0.890 131 E CB 0.979 30.799 29.700 0.200 0.000 1.004 131 E HN 0.176 nan 8.360 nan 0.000 0.431 132 T N 1.217 115.779 114.554 0.014 0.000 2.894 132 T HA 0.235 4.584 4.350 -0.001 0.000 0.309 132 T C -0.809 173.922 174.700 0.051 0.000 1.208 132 T CA -0.627 61.469 62.100 -0.006 0.000 1.016 132 T CB 1.408 70.278 68.868 0.004 0.000 1.192 132 T HN 0.234 nan 8.240 nan 0.000 0.491 133 T N 4.017 118.571 114.554 -0.001 0.000 2.779 133 T HA 0.276 4.625 4.350 -0.001 0.000 0.296 133 T C 0.129 174.966 174.700 0.228 0.000 0.938 133 T CA -0.045 62.097 62.100 0.070 0.000 1.119 133 T CB -0.293 68.558 68.868 -0.028 0.000 0.891 133 T HN 0.510 nan 8.240 nan 0.000 0.526 134 H N 1.220 120.324 119.070 0.058 0.000 2.629 134 H HA 0.448 5.003 4.556 -0.001 0.000 0.357 134 H C 0.529 175.912 175.328 0.092 0.000 1.121 134 H CA -0.800 55.317 56.048 0.115 0.000 1.406 134 H CB 0.931 30.796 29.762 0.173 0.000 1.456 134 H HN 0.432 nan 8.280 nan 0.000 0.579 135 V N -0.372 119.644 119.914 0.170 0.000 3.156 135 V HA 0.278 4.397 4.120 -0.001 0.000 0.311 135 V C -0.066 176.073 176.094 0.076 0.000 1.208 135 V CA -1.281 61.075 62.300 0.093 0.000 1.063 135 V CB 1.881 33.712 31.823 0.014 0.000 1.098 135 V HN 0.803 nan 8.190 nan 0.000 0.452 136 E N 1.402 121.622 120.200 0.034 0.000 2.351 136 E HA 0.126 4.475 4.350 -0.001 0.000 0.266 136 E C 0.000 176.593 176.600 -0.012 0.000 1.031 136 E CA -0.388 56.021 56.400 0.015 0.000 0.911 136 E CB 0.575 30.270 29.700 -0.009 0.000 0.986 136 E HN 0.619 nan 8.360 nan 0.000 0.446 137 R N 5.260 125.770 120.500 0.017 0.000 2.296 137 R HA 0.063 4.402 4.340 -0.001 0.000 0.323 137 R C 0.527 176.790 176.300 -0.062 0.000 1.067 137 R CA -0.135 55.973 56.100 0.013 0.000 0.946 137 R CB 0.326 30.660 30.300 0.056 0.000 0.991 137 R HN 0.699 nan 8.270 nan 0.000 0.448 138 L N 5.234 126.306 121.223 -0.251 0.000 2.645 138 L HA -0.010 4.330 4.340 -0.001 0.000 0.235 138 L C 1.914 178.151 176.870 -1.054 0.000 1.150 138 L CA -0.129 54.373 54.840 -0.563 0.000 0.911 138 L CB -0.571 41.096 42.059 -0.652 0.000 1.077 138 L HN 0.697 nan 8.230 nan 0.000 0.438 139 H N -0.310 118.307 119.070 -0.755 0.000 2.518 139 H HA -0.086 4.470 4.556 -0.001 0.000 0.289 139 H C 1.371 176.344 175.328 -0.592 0.000 1.051 139 H CA 1.038 56.670 56.048 -0.694 0.000 1.280 139 H CB -0.022 29.607 29.762 -0.222 0.000 1.380 139 H HN 0.443 nan 8.280 nan 0.000 0.566 140 M N 0.594 119.629 119.600 -0.941 0.000 2.412 140 M HA 0.214 4.693 4.480 -0.001 0.000 0.315 140 M C 0.128 176.160 176.300 -0.447 0.000 1.092 140 M CA -0.201 54.695 55.300 -0.674 0.000 0.974 140 M CB 0.957 33.271 32.600 -0.478 0.000 1.437 140 M HN -0.105 nan 8.290 nan 0.000 0.524 141 R N 0.629 120.853 120.500 -0.460 0.000 4.556 141 R HA 0.094 4.433 4.340 -0.001 0.000 0.197 141 R C 0.045 176.472 176.300 0.212 0.000 1.791 141 R CA 0.096 56.134 56.100 -0.103 0.000 1.526 141 R CB -1.027 29.200 30.300 -0.123 0.000 1.410 141 R HN 0.386 nan 8.270 nan 0.000 0.826 142 Y N 0.591 121.067 120.300 0.292 0.000 2.483 142 Y HA -0.190 4.359 4.550 -0.001 0.000 0.291 142 Y C 1.915 177.938 175.900 0.205 0.000 1.143 142 Y CA 1.193 59.443 58.100 0.250 0.000 1.289 142 Y CB -0.034 38.465 38.460 0.065 0.000 0.983 142 Y HN 0.372 nan 8.280 nan 0.000 0.556 143 D N -0.137 120.431 120.400 0.280 0.000 2.350 143 D HA -0.131 4.509 4.640 -0.001 0.000 0.216 143 D C 1.197 177.617 176.300 0.200 0.000 0.968 143 D CA 1.017 55.135 54.000 0.197 0.000 0.894 143 D CB -0.388 40.493 40.800 0.134 0.000 0.909 143 D HN 0.402 nan 8.370 nan 0.000 0.520 144 L N -1.350 120.035 121.223 0.270 0.000 2.766 144 L HA 0.209 4.548 4.340 -0.001 0.000 0.242 144 L C 0.115 177.145 176.870 0.267 0.000 1.136 144 L CA -0.698 54.311 54.840 0.281 0.000 0.933 144 L CB -0.053 42.217 42.059 0.353 0.000 1.241 144 L HN -0.129 nan 8.230 nan 0.000 0.522 145 Y N 1.929 122.275 120.300 0.075 0.000 2.569 145 Y HA 0.113 4.662 4.550 -0.001 0.000 0.332 145 Y C 0.885 176.730 175.900 -0.092 0.000 1.120 145 Y CA 0.014 57.998 58.100 -0.192 0.000 1.416 145 Y CB 0.810 39.195 38.460 -0.125 0.000 1.210 145 Y HN -0.069 nan 8.280 nan 0.000 0.528 146 S N 4.130 119.543 115.700 -0.478 0.000 2.610 146 S HA 0.486 4.955 4.470 -0.001 0.000 0.273 146 S C 1.119 175.466 174.600 -0.421 0.000 1.274 146 S CA -0.234 57.758 58.200 -0.346 0.000 1.023 146 S CB 1.057 64.066 63.200 -0.317 0.000 0.962 146 S HN 0.955 nan 8.310 nan 0.000 0.523 147 A N 3.130 125.852 122.820 -0.164 0.000 2.070 147 A HA 0.134 4.453 4.320 -0.001 0.000 0.220 147 A C 1.558 179.074 177.584 -0.113 0.000 1.159 147 A CA 1.447 53.447 52.037 -0.061 0.000 0.656 147 A CB -0.828 18.172 19.000 0.001 0.000 0.800 147 A HN 1.052 nan 8.150 nan 0.000 0.453 148 G N -0.778 107.898 108.800 -0.206 0.000 3.690 148 G HA2 0.366 4.325 3.960 -0.001 0.000 0.283 148 G HA3 0.366 4.325 3.960 -0.001 0.000 0.283 148 G C -0.019 174.709 174.900 -0.286 0.000 1.057 148 G CA -0.053 44.931 45.100 -0.194 0.000 0.821 148 G HN 0.369 nan 8.290 nan 0.000 0.526 149 E N 1.079 120.986 120.200 -0.488 0.000 2.652 149 E HA 0.069 4.418 4.350 -0.001 0.000 0.255 149 E C 0.184 176.590 176.600 -0.323 0.000 0.952 149 E CA 0.192 56.249 56.400 -0.571 0.000 0.947 149 E CB 0.168 29.134 29.700 -1.225 0.000 0.912 149 E HN 0.195 nan 8.360 nan 0.000 0.489 150 L N 5.714 126.813 121.223 -0.207 0.000 2.260 150 L HA 0.167 4.507 4.340 -0.001 0.000 0.289 150 L C 1.178 178.071 176.870 0.038 0.000 1.057 150 L CA -0.566 54.228 54.840 -0.077 0.000 0.811 150 L CB 0.946 42.914 42.059 -0.152 0.000 1.184 150 L HN 0.616 nan 8.230 nan 0.000 0.429 151 V N 0.639 120.587 119.914 0.056 0.000 3.263 151 V HA 0.331 4.450 4.120 -0.001 0.000 0.248 151 V C 0.835 177.034 176.094 0.175 0.000 1.145 151 V CA 0.181 62.551 62.300 0.118 0.000 1.107 151 V CB 0.048 31.782 31.823 -0.148 0.000 0.797 151 V HN 0.807 nan 8.190 nan 0.000 0.467 152 R N -0.306 120.303 120.500 0.182 0.000 2.739 152 R HA 0.582 4.922 4.340 -0.001 0.000 0.271 152 R C -1.823 174.564 176.300 0.144 0.000 1.010 152 R CA -0.884 55.308 56.100 0.153 0.000 0.897 152 R CB 2.362 32.718 30.300 0.093 0.000 1.236 152 R HN 0.255 nan 8.270 nan 0.000 0.466 153 L N 1.381 122.597 121.223 -0.012 0.000 2.319 153 L HA 0.167 4.506 4.340 -0.001 0.000 0.280 153 L C 0.296 176.958 176.870 -0.347 0.000 1.099 153 L CA 0.794 55.411 54.840 -0.371 0.000 0.828 153 L CB 1.035 42.852 42.059 -0.404 0.000 1.150 153 L HN 0.733 nan 8.230 nan 0.000 0.442 154 D N 2.066 122.182 120.400 -0.473 0.000 2.490 154 D HA 0.087 4.726 4.640 -0.001 0.000 0.244 154 D C -0.289 175.717 176.300 -0.488 0.000 0.979 154 D CA 0.931 54.699 54.000 -0.386 0.000 0.924 154 D CB 0.302 40.917 40.800 -0.308 0.000 1.075 154 D HN 0.753 nan 8.370 nan 0.000 0.488 155 H N -3.005 115.634 119.070 -0.719 0.000 2.987 155 H HA 0.241 4.796 4.556 -0.001 0.000 0.316 155 H C -1.512 173.376 175.328 -0.734 0.000 1.380 155 H CA -0.880 54.688 56.048 -0.801 0.000 1.160 155 H CB -0.125 29.084 29.762 -0.921 0.000 1.865 155 H HN -0.110 nan 8.280 nan 0.000 0.521 156 F N 0.504 120.356 119.950 -0.163 0.000 2.497 156 F HA 0.456 4.982 4.527 -0.001 0.000 0.331 156 F C 0.628 176.337 175.800 -0.151 0.000 1.060 156 F CA -0.891 56.984 58.000 -0.209 0.000 0.989 156 F CB 1.186 40.023 39.000 -0.271 0.000 1.245 156 F HN 0.526 nan 8.300 nan 0.000 0.486 157 N N 1.007 119.623 118.700 -0.141 0.000 2.454 157 N HA 0.213 4.952 4.740 -0.001 0.000 0.291 157 N C -1.827 173.539 175.510 -0.240 0.000 1.079 157 N CA -0.432 52.435 53.050 -0.305 0.000 0.893 157 N CB 1.711 39.776 38.487 -0.704 0.000 1.512 157 N HN 0.700 nan 8.380 nan 0.000 0.497 158 Q N 1.281 120.928 119.800 -0.255 0.000 2.282 158 Q HA 0.496 4.835 4.340 -0.001 0.000 0.260 158 Q C -0.462 175.483 176.000 -0.092 0.000 0.964 158 Q CA -0.912 54.740 55.803 -0.251 0.000 0.880 158 Q CB 2.635 30.949 28.738 -0.708 0.000 1.286 158 Q HN 0.273 nan 8.270 nan 0.000 0.445 159 V N 1.975 121.955 119.914 0.110 0.000 2.383 159 V HA 0.501 4.620 4.120 -0.001 0.000 0.275 159 V C -0.061 176.155 176.094 0.204 0.000 1.036 159 V CA -0.249 62.118 62.300 0.112 0.000 0.889 159 V CB 1.341 33.226 31.823 0.102 0.000 0.985 159 V HN 0.782 nan 8.190 nan 0.000 0.459 160 T N 6.327 120.948 114.554 0.112 0.000 2.993 160 T HA 0.464 4.813 4.350 -0.001 0.000 0.312 160 T C -2.331 172.394 174.700 0.041 0.000 1.115 160 T CA -1.169 61.004 62.100 0.121 0.000 1.027 160 T CB 2.418 71.385 68.868 0.166 0.000 1.116 160 T HN 0.403 nan 8.240 nan 0.000 0.464 161 P HA 0.130 nan 4.420 nan 0.000 0.222 161 P C -0.087 177.202 177.300 -0.018 0.000 1.153 161 P CA 0.695 63.794 63.100 -0.003 0.000 0.798 161 P CB 0.242 31.935 31.700 -0.011 0.000 0.796 162 D N -0.636 119.757 120.400 -0.012 0.000 2.454 162 D HA 0.115 4.754 4.640 -0.001 0.000 0.247 162 D C 0.999 177.288 176.300 -0.017 0.000 1.129 162 D CA -0.540 53.446 54.000 -0.023 0.000 0.877 162 D CB 1.228 42.017 40.800 -0.019 0.000 1.082 162 D HN -0.295 nan 8.370 nan 0.000 0.537 163 V N 5.179 125.072 119.914 -0.036 0.000 2.323 163 V HA -0.045 4.074 4.120 -0.001 0.000 0.244 163 V C -0.871 175.215 176.094 -0.013 0.000 1.041 163 V CA 1.165 63.446 62.300 -0.032 0.000 1.025 163 V CB -1.029 30.764 31.823 -0.051 0.000 0.656 163 V HN 0.479 nan 8.190 nan 0.000 0.451 164 P HA -0.191 nan 4.420 nan 0.000 0.216 164 P C 1.727 179.040 177.300 0.021 0.000 1.153 164 P CA 1.515 64.619 63.100 0.006 0.000 0.858 164 P CB -0.089 31.611 31.700 -0.000 0.000 0.789 165 R N -0.237 120.274 120.500 0.017 0.000 2.082 165 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 165 R C 2.407 178.752 176.300 0.075 0.000 1.136 165 R CA 2.230 58.349 56.100 0.032 0.000 0.935 165 R CB -1.375 28.931 30.300 0.010 0.000 0.842 165 R HN 0.161 nan 8.270 nan 0.000 0.430 166 G N 0.606 109.452 108.800 0.077 0.000 2.422 166 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 166 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 166 G C 1.507 176.481 174.900 0.124 0.000 1.146 166 G CA 0.739 45.927 45.100 0.147 0.000 0.769 166 G HN 0.354 nan 8.290 nan 0.000 0.547 167 R N 0.725 121.254 120.500 0.048 0.000 2.073 167 R HA -0.055 4.284 4.340 -0.001 0.000 0.234 167 R C 2.454 178.776 176.300 0.036 0.000 1.134 167 R CA 1.730 57.840 56.100 0.017 0.000 0.952 167 R CB -0.396 29.914 30.300 0.016 0.000 0.850 167 R HN 0.338 nan 8.270 nan 0.000 0.433 168 K N -0.146 120.292 120.400 0.063 0.000 2.063 168 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 168 K C 2.148 178.812 176.600 0.106 0.000 1.048 168 K CA 1.748 58.077 56.287 0.071 0.000 0.928 168 K CB -0.443 32.097 32.500 0.067 0.000 0.713 168 K HN 0.285 nan 8.250 nan 0.000 0.442 169 Y N 1.579 121.894 120.300 0.024 0.000 2.114 169 Y HA -0.189 4.360 4.550 -0.001 0.000 0.284 169 Y C 1.786 177.735 175.900 0.083 0.000 1.143 169 Y CA 1.567 59.695 58.100 0.046 0.000 1.135 169 Y CB -0.539 37.940 38.460 0.032 0.000 0.980 169 Y HN -0.001 nan 8.280 nan 0.000 0.499 170 L N 0.282 121.283 121.223 -0.369 0.000 2.131 170 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 170 L C 2.424 179.271 176.870 -0.039 0.000 1.092 170 L CA 1.626 56.244 54.840 -0.369 0.000 0.759 170 L CB -0.552 41.265 42.059 -0.404 0.000 0.903 170 L HN 0.295 nan 8.230 nan 0.000 0.435 171 E N 0.025 120.216 120.200 -0.014 0.000 2.072 171 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 171 E C 1.685 178.287 176.600 0.003 0.000 0.985 171 E CA 1.237 57.649 56.400 0.019 0.000 0.801 171 E CB 0.009 29.723 29.700 0.024 0.000 0.750 171 E HN 0.438 nan 8.360 nan 0.000 0.452 172 D N 0.591 121.003 120.400 0.020 0.000 2.218 172 D HA -0.123 4.516 4.640 -0.001 0.000 0.204 172 D C 1.803 178.115 176.300 0.020 0.000 0.976 172 D CA 0.572 54.605 54.000 0.055 0.000 0.853 172 D CB -0.029 40.847 40.800 0.127 0.000 0.939 172 D HN 0.152 nan 8.370 nan 0.000 0.481 173 L N -0.702 120.484 121.223 -0.061 0.000 2.395 173 L HA 0.031 4.370 4.340 -0.001 0.000 0.218 173 L C 1.401 178.120 176.870 -0.252 0.000 1.130 173 L CA 1.033 55.741 54.840 -0.220 0.000 0.826 173 L CB 0.106 42.060 42.059 -0.175 0.000 0.941 173 L HN 0.252 nan 8.230 nan 0.000 0.451 174 G N -1.408 107.289 108.800 -0.171 0.000 2.229 174 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.189 174 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.189 174 G C 0.121 174.831 174.900 -0.316 0.000 1.000 174 G CA -0.528 44.415 45.100 -0.260 0.000 0.663 174 G HN 0.124 nan 8.290 nan 0.000 0.493 175 F N 1.442 121.258 119.950 -0.223 0.000 2.529 175 F HA 0.632 5.158 4.527 -0.001 0.000 0.365 175 F C 1.151 176.836 175.800 -0.192 0.000 1.102 175 F CA 0.006 57.870 58.000 -0.227 0.000 1.271 175 F CB 0.666 39.551 39.000 -0.191 0.000 1.120 175 F HN -0.073 nan 8.300 nan 0.000 0.579 176 R N 1.843 122.288 120.500 -0.091 0.000 2.295 176 R HA 0.468 4.807 4.340 -0.001 0.000 0.324 176 R C -1.209 175.157 176.300 0.110 0.000 0.968 176 R CA -0.604 55.470 56.100 -0.043 0.000 0.837 176 R CB 1.258 31.473 30.300 -0.142 0.000 1.133 176 R HN 0.423 nan 8.270 nan 0.000 0.450 177 V N 3.523 123.509 119.914 0.120 0.000 2.572 177 V HA 0.056 4.175 4.120 -0.001 0.000 0.291 177 V C 1.201 177.408 176.094 0.188 0.000 1.039 177 V CA 0.749 63.143 62.300 0.157 0.000 1.055 177 V CB 1.132 33.029 31.823 0.123 0.000 0.969 177 V HN 1.080 nan 8.190 nan 0.000 0.482 178 T N 1.178 115.862 114.554 0.218 0.000 3.085 178 T HA 0.315 4.664 4.350 -0.001 0.000 0.241 178 T C 0.336 175.141 174.700 0.175 0.000 0.988 178 T CA -0.174 62.040 62.100 0.191 0.000 1.117 178 T CB 0.467 69.425 68.868 0.150 0.000 0.978 178 T HN 0.614 nan 8.240 nan 0.000 0.454 179 E N 1.484 121.797 120.200 0.188 0.000 2.367 179 E HA 0.546 4.896 4.350 -0.001 0.000 0.273 179 E C -1.683 175.124 176.600 0.345 0.000 0.903 179 E CA -0.844 55.656 56.400 0.165 0.000 0.764 179 E CB 2.286 31.929 29.700 -0.095 0.000 1.252 179 E HN 0.537 nan 8.360 nan 0.000 0.446 180 D N 0.336 120.940 120.400 0.340 0.000 2.626 180 D HA 0.462 5.101 4.640 -0.001 0.000 0.278 180 D C -0.819 175.729 176.300 0.413 0.000 1.211 180 D CA -0.644 53.625 54.000 0.449 0.000 0.903 180 D CB 0.870 41.852 40.800 0.304 0.000 1.408 180 D HN 0.332 nan 8.370 nan 0.000 0.454 181 I N 0.300 121.119 120.570 0.416 0.000 2.447 181 I HA 0.318 4.487 4.170 -0.001 0.000 0.287 181 I C -0.277 176.055 176.117 0.357 0.000 1.023 181 I CA -0.465 61.045 61.300 0.349 0.000 1.083 181 I CB 1.656 39.839 38.000 0.304 0.000 1.245 181 I HN 0.184 nan 8.210 nan 0.000 0.434 182 Q N 3.796 123.784 119.800 0.312 0.000 2.587 182 Q HA 0.456 4.795 4.340 -0.001 0.000 0.293 182 Q C -1.546 174.634 176.000 0.299 0.000 1.083 182 Q CA -1.027 54.968 55.803 0.319 0.000 0.792 182 Q CB 2.751 31.610 28.738 0.201 0.000 1.484 182 Q HN 0.664 nan 8.270 nan 0.000 0.446 183 D N -1.502 119.088 120.400 0.316 0.000 2.525 183 D HA 0.178 4.817 4.640 -0.001 0.000 0.249 183 D C -0.195 176.225 176.300 0.199 0.000 1.072 183 D CA -0.517 53.632 54.000 0.248 0.000 1.067 183 D CB 0.596 41.565 40.800 0.283 0.000 1.282 183 D HN 0.264 nan 8.370 nan 0.000 0.587 184 D N -0.723 119.797 120.400 0.200 0.000 2.312 184 D HA -0.068 4.572 4.640 -0.001 0.000 0.211 184 D C 0.419 176.796 176.300 0.128 0.000 0.964 184 D CA 0.816 54.910 54.000 0.158 0.000 0.877 184 D CB 0.192 41.089 40.800 0.163 0.000 0.924 184 D HN 0.530 nan 8.370 nan 0.000 0.515 185 E N -0.605 119.676 120.200 0.136 0.000 2.451 185 E HA 0.300 4.649 4.350 -0.001 0.000 0.194 185 E C 0.820 177.468 176.600 0.080 0.000 1.027 185 E CA -0.068 56.393 56.400 0.102 0.000 0.914 185 E CB 0.801 30.564 29.700 0.105 0.000 1.054 185 E HN 0.172 nan 8.360 nan 0.000 0.461 186 G N 1.633 110.484 108.800 0.084 0.000 2.157 186 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.239 186 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.239 186 G C 0.433 175.344 174.900 0.020 0.000 0.982 186 G CA 0.182 45.315 45.100 0.055 0.000 0.650 186 G HN 0.238 nan 8.290 nan 0.000 0.527 187 T N 1.865 116.421 114.554 0.004 0.000 2.884 187 T HA 0.517 4.867 4.350 -0.001 0.000 0.298 187 T C 0.420 175.013 174.700 -0.179 0.000 0.998 187 T CA 0.786 62.796 62.100 -0.151 0.000 1.124 187 T CB 1.362 70.051 68.868 -0.298 0.000 0.931 187 T HN 0.218 nan 8.240 nan 0.000 0.531 188 T N 3.286 117.693 114.554 -0.245 0.000 2.771 188 T HA 0.338 4.687 4.350 -0.001 0.000 0.281 188 T C 0.024 174.548 174.700 -0.294 0.000 0.982 188 T CA -0.471 61.552 62.100 -0.129 0.000 0.978 188 T CB 0.760 69.611 68.868 -0.027 0.000 0.930 188 T HN 0.573 nan 8.240 nan 0.000 0.447 189 Y N 1.310 121.631 120.300 0.036 0.000 2.481 189 Y HA 0.604 5.153 4.550 -0.001 0.000 0.258 189 Y C 1.140 177.047 175.900 0.012 0.000 1.103 189 Y CA -0.168 57.945 58.100 0.021 0.000 1.287 189 Y CB 0.697 39.169 38.460 0.020 0.000 1.108 189 Y HN 0.808 nan 8.280 nan 0.000 0.529 190 A N -0.266 122.638 122.820 0.140 0.000 2.581 190 A HA 0.787 5.107 4.320 -0.001 0.000 0.294 190 A C -1.748 175.833 177.584 -0.004 0.000 1.035 190 A CA -0.226 51.780 52.037 -0.052 0.000 0.684 190 A CB 0.093 19.008 19.000 -0.142 0.000 1.282 190 A HN 0.201 nan 8.150 nan 0.000 0.417 191 A N 0.770 123.435 122.820 -0.259 0.000 2.549 191 A HA 0.792 5.112 4.320 -0.001 0.000 0.297 191 A C -1.423 175.997 177.584 -0.273 0.000 1.061 191 A CA -0.361 51.668 52.037 -0.012 0.000 0.690 191 A CB 1.065 20.068 19.000 0.005 0.000 1.287 191 A HN 1.035 nan 8.150 nan 0.000 0.402 192 W N 2.574 123.824 121.300 -0.084 0.000 2.666 192 W HA 0.645 5.304 4.660 -0.001 0.000 0.334 192 W C -0.442 176.059 176.519 -0.031 0.000 1.051 192 W CA -0.548 56.706 57.345 -0.152 0.000 1.224 192 W CB 2.094 31.356 29.460 -0.329 0.000 1.405 192 W HN 0.791 nan 8.180 nan 0.000 0.513 193 M N 2.001 121.715 119.600 0.191 0.000 2.470 193 M HA 0.434 4.913 4.480 -0.001 0.000 0.285 193 M C -1.607 174.910 176.300 0.361 0.000 1.213 193 M CA -0.708 54.725 55.300 0.222 0.000 0.901 193 M CB 2.201 34.855 32.600 0.091 0.000 1.718 193 M HN 0.594 nan 8.290 nan 0.000 0.469 194 H N 0.217 119.451 119.070 0.274 0.000 2.834 194 H HA 0.780 5.335 4.556 -0.001 0.000 0.369 194 H C -0.531 174.869 175.328 0.120 0.000 1.174 194 H CA -0.733 55.457 56.048 0.237 0.000 1.165 194 H CB 1.987 31.813 29.762 0.106 0.000 1.820 194 H HN 0.677 nan 8.280 nan 0.000 0.558 195 R N 0.444 120.909 120.500 -0.058 0.000 2.350 195 R HA 0.043 4.382 4.340 -0.001 0.000 0.199 195 R C 1.238 177.579 176.300 0.068 0.000 0.876 195 R CA 0.949 56.892 56.100 -0.262 0.000 1.062 195 R CB -0.075 29.989 30.300 -0.394 0.000 1.263 195 R HN 0.811 nan 8.270 nan 0.000 0.641 196 K N 0.061 120.582 120.400 0.203 0.000 2.444 196 K HA 0.126 4.445 4.320 -0.001 0.000 0.193 196 K C 0.640 177.338 176.600 0.163 0.000 1.024 196 K CA 0.960 57.336 56.287 0.149 0.000 1.077 196 K CB 0.384 32.936 32.500 0.086 0.000 0.833 196 K HN 0.149 nan 8.250 nan 0.000 0.517 197 G N 1.355 110.289 108.800 0.223 0.000 2.132 197 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.234 197 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.234 197 G C 0.195 174.934 174.900 -0.269 0.000 0.989 197 G CA 0.536 45.514 45.100 -0.205 0.000 0.676 197 G HN 0.653 nan 8.290 nan 0.000 0.522 198 T N -3.644 110.808 114.554 -0.170 0.000 2.893 198 T HA 0.648 4.997 4.350 -0.001 0.000 0.279 198 T C 1.520 176.079 174.700 -0.236 0.000 0.991 198 T CA 0.237 62.251 62.100 -0.144 0.000 0.950 198 T CB 1.617 70.493 68.868 0.013 0.000 1.223 198 T HN 0.512 nan 8.240 nan 0.000 0.585 199 V N 1.466 121.276 119.914 -0.175 0.000 2.392 199 V HA 0.013 4.132 4.120 -0.001 0.000 0.249 199 V C 1.012 177.237 176.094 0.218 0.000 1.059 199 V CA 2.081 64.297 62.300 -0.141 0.000 1.051 199 V CB -1.511 30.177 31.823 -0.225 0.000 0.658 199 V HN 1.099 nan 8.190 nan 0.000 0.455 200 H N -3.598 115.478 119.070 0.010 0.000 3.003 200 H HA 0.387 4.942 4.556 -0.001 0.000 0.327 200 H C -0.521 174.851 175.328 0.075 0.000 1.353 200 H CA -1.091 55.015 56.048 0.097 0.000 1.142 200 H CB 0.875 30.676 29.762 0.066 0.000 1.864 200 H HN -0.074 nan 8.280 nan 0.000 0.529 201 D N -0.294 120.218 120.400 0.186 0.000 2.455 201 D HA 0.083 4.723 4.640 -0.001 0.000 0.228 201 D C 0.028 176.363 176.300 0.059 0.000 1.070 201 D CA 0.735 54.789 54.000 0.090 0.000 0.881 201 D CB 1.624 42.631 40.800 0.345 0.000 1.087 201 D HN 0.470 nan 8.370 nan 0.000 0.498 202 T N -0.533 114.079 114.554 0.097 0.000 2.816 202 T HA 0.666 5.015 4.350 -0.001 0.000 0.299 202 T C -1.916 172.753 174.700 -0.052 0.000 1.230 202 T CA -0.492 61.619 62.100 0.018 0.000 1.007 202 T CB 2.083 70.941 68.868 -0.017 0.000 1.289 202 T HN -0.006 nan 8.240 nan 0.000 0.508 203 A N 1.604 124.319 122.820 -0.175 0.000 2.594 203 A HA 0.794 5.114 4.320 -0.001 0.000 0.295 203 A C -2.002 175.337 177.584 -0.408 0.000 1.071 203 A CA -0.658 51.137 52.037 -0.404 0.000 0.685 203 A CB 1.201 19.771 19.000 -0.717 0.000 1.285 203 A HN 0.749 nan 8.150 nan 0.000 0.405 204 L N 1.183 122.137 121.223 -0.448 0.000 2.313 204 L HA 0.624 4.964 4.340 -0.001 0.000 0.283 204 L C -0.405 176.251 176.870 -0.356 0.000 1.013 204 L CA -0.450 54.196 54.840 -0.324 0.000 0.816 204 L CB 2.136 44.070 42.059 -0.209 0.000 1.236 204 L HN 0.701 nan 8.230 nan 0.000 0.419 205 T N 1.519 115.923 114.554 -0.250 0.000 2.786 205 T HA 0.374 4.724 4.350 -0.001 0.000 0.283 205 T C 0.425 175.092 174.700 -0.054 0.000 0.992 205 T CA -0.567 61.429 62.100 -0.174 0.000 0.954 205 T CB 1.594 70.316 68.868 -0.244 0.000 0.934 205 T HN 0.744 nan 8.240 nan 0.000 0.440 206 G N 1.706 110.503 108.800 -0.006 0.000 2.313 206 G HA2 0.512 4.471 3.960 -0.001 0.000 0.250 206 G HA3 0.512 4.471 3.960 -0.001 0.000 0.250 206 G C 0.287 175.214 174.900 0.045 0.000 1.281 206 G CA 0.133 45.240 45.100 0.011 0.000 0.917 206 G HN 1.029 nan 8.290 nan 0.000 0.501 207 G N 1.714 110.533 108.800 0.033 0.000 2.322 207 G HA2 0.309 4.268 3.960 -0.001 0.000 0.295 207 G HA3 0.309 4.268 3.960 -0.001 0.000 0.295 207 G C -1.011 173.905 174.900 0.027 0.000 1.369 207 G CA -1.134 43.992 45.100 0.043 0.000 0.821 207 G HN 0.639 nan 8.290 nan 0.000 0.536 208 N N 0.336 119.048 118.700 0.019 0.000 2.468 208 N HA 0.537 5.276 4.740 -0.001 0.000 0.265 208 N C 0.469 175.977 175.510 -0.003 0.000 1.199 208 N CA 0.882 53.932 53.050 0.000 0.000 0.928 208 N CB 1.531 40.013 38.487 -0.007 0.000 1.059 208 N HN 1.086 nan 8.380 nan 0.000 0.467 209 G N 1.100 109.888 108.800 -0.020 0.000 2.749 209 G HA2 0.488 4.448 3.960 -0.001 0.000 0.300 209 G HA3 0.488 4.448 3.960 -0.001 0.000 0.300 209 G C -3.146 171.675 174.900 -0.132 0.000 1.352 209 G CA -0.955 44.115 45.100 -0.049 0.000 0.789 209 G HN 0.285 nan 8.290 nan 0.000 0.509 210 P HA 0.326 nan 4.420 nan 0.000 0.276 210 P C -0.836 176.254 177.300 -0.350 0.000 1.243 210 P CA 0.138 62.905 63.100 -0.555 0.000 0.768 210 P CB 1.108 32.059 31.700 -1.248 0.000 0.856 211 R N 1.970 122.442 120.500 -0.047 0.000 2.698 211 R HA 0.483 4.822 4.340 -0.001 0.000 0.275 211 R C -0.819 175.624 176.300 0.239 0.000 1.001 211 R CA -1.262 54.863 56.100 0.042 0.000 0.896 211 R CB 1.835 32.137 30.300 0.003 0.000 1.218 211 R HN 0.345 nan 8.270 nan 0.000 0.462 212 L N 3.395 124.706 121.223 0.146 0.000 2.278 212 L HA 0.186 4.525 4.340 -0.001 0.000 0.287 212 L C 1.171 178.048 176.870 0.013 0.000 1.072 212 L CA 0.295 55.194 54.840 0.099 0.000 0.819 212 L CB 0.407 42.480 42.059 0.023 0.000 1.176 212 L HN 0.642 nan 8.230 nan 0.000 0.435 213 H N 5.122 124.136 119.070 -0.093 0.000 2.284 213 H HA 0.030 4.585 4.556 -0.001 0.000 0.304 213 H C -0.289 175.036 175.328 -0.005 0.000 1.069 213 H CA 1.789 57.751 56.048 -0.144 0.000 1.327 213 H CB 0.402 30.001 29.762 -0.271 0.000 1.387 213 H HN 0.807 nan 8.280 nan 0.000 0.498 214 H N -2.990 116.173 119.070 0.154 0.000 2.967 214 H HA 0.355 4.910 4.556 -0.001 0.000 0.318 214 H C -1.506 173.917 175.328 0.160 0.000 1.375 214 H CA -0.777 55.377 56.048 0.175 0.000 1.132 214 H CB 0.819 30.776 29.762 0.326 0.000 1.848 214 H HN -0.066 nan 8.280 nan 0.000 0.524 215 V N 0.634 120.713 119.914 0.275 0.000 2.513 215 V HA 0.709 4.828 4.120 -0.001 0.000 0.299 215 V C 0.290 176.425 176.094 0.067 0.000 1.035 215 V CA -0.371 62.008 62.300 0.130 0.000 0.889 215 V CB 1.049 32.954 31.823 0.137 0.000 0.988 215 V HN 1.008 nan 8.190 nan 0.000 0.440 216 A N 4.136 126.751 122.820 -0.342 0.000 2.350 216 A HA 0.934 5.254 4.320 -0.001 0.000 0.324 216 A C -1.250 176.012 177.584 -0.537 0.000 1.118 216 A CA -0.373 51.429 52.037 -0.391 0.000 0.783 216 A CB 0.947 19.369 19.000 -0.964 0.000 1.236 216 A HN 0.615 nan 8.150 nan 0.000 0.457 217 F N 0.651 120.548 119.950 -0.088 0.000 2.546 217 F HA 0.544 5.071 4.527 -0.001 0.000 0.320 217 F C 0.826 176.648 175.800 0.036 0.000 1.076 217 F CA -0.190 57.788 58.000 -0.036 0.000 0.928 217 F CB 2.552 41.557 39.000 0.008 0.000 1.189 217 F HN 0.491 nan 8.300 nan 0.000 0.465 218 S N 0.348 116.187 115.700 0.231 0.000 2.616 218 S HA 0.604 5.073 4.470 -0.001 0.000 0.277 218 S C -0.103 174.575 174.600 0.130 0.000 1.234 218 S CA -0.737 57.591 58.200 0.214 0.000 1.028 218 S CB 1.310 64.618 63.200 0.181 0.000 0.988 218 S HN 0.689 nan 8.310 nan 0.000 0.522 219 T N -1.245 113.365 114.554 0.093 0.000 2.940 219 T HA 0.478 4.828 4.350 -0.001 0.000 0.288 219 T C 0.619 175.335 174.700 0.027 0.000 1.045 219 T CA -0.669 61.428 62.100 -0.006 0.000 1.018 219 T CB 0.713 69.570 68.868 -0.019 0.000 1.151 219 T HN 0.616 nan 8.240 nan 0.000 0.529 220 H N 0.198 119.330 119.070 0.104 0.000 2.293 220 H HA 0.145 4.700 4.556 -0.001 0.000 0.300 220 H C 0.698 176.032 175.328 0.011 0.000 1.082 220 H CA 1.229 57.339 56.048 0.103 0.000 1.308 220 H CB 0.292 30.160 29.762 0.176 0.000 1.375 220 H HN 0.599 nan 8.280 nan 0.000 0.495 221 E N -0.632 119.575 120.200 0.011 0.000 2.392 221 E HA 0.184 4.533 4.350 -0.001 0.000 0.269 221 E C 0.158 176.565 176.600 -0.323 0.000 0.924 221 E CA -0.676 55.624 56.400 -0.166 0.000 0.784 221 E CB 2.085 31.664 29.700 -0.202 0.000 1.292 221 E HN 0.092 nan 8.360 nan 0.000 0.447 222 K N 0.347 120.539 120.400 -0.347 0.000 2.103 222 K HA -0.216 4.104 4.320 -0.001 0.000 0.207 222 K C 1.886 178.260 176.600 -0.378 0.000 1.048 222 K CA 1.983 57.922 56.287 -0.580 0.000 0.930 222 K CB -0.335 31.578 32.500 -0.978 0.000 0.716 222 K HN 0.524 nan 8.250 nan 0.000 0.444 223 H N -0.307 118.677 119.070 -0.144 0.000 2.491 223 H HA 0.019 4.574 4.556 -0.001 0.000 0.290 223 H C 1.230 176.554 175.328 -0.006 0.000 1.050 223 H CA 1.522 57.536 56.048 -0.057 0.000 1.309 223 H CB -0.500 29.243 29.762 -0.031 0.000 1.392 223 H HN 0.248 nan 8.280 nan 0.000 0.554 224 N N 0.369 118.850 118.700 -0.364 0.000 2.188 224 N HA -0.037 4.703 4.740 -0.001 0.000 0.184 224 N C 1.440 176.921 175.510 -0.048 0.000 1.018 224 N CA 1.467 54.428 53.050 -0.148 0.000 0.858 224 N CB 0.001 38.371 38.487 -0.195 0.000 0.989 224 N HN 0.337 nan 8.380 nan 0.000 0.426 225 I N 0.436 121.006 120.570 -0.001 0.000 2.286 225 I HA -0.160 4.009 4.170 -0.001 0.000 0.245 225 I C 1.563 177.745 176.117 0.108 0.000 1.104 225 I CA 0.467 61.820 61.300 0.089 0.000 1.397 225 I CB -0.064 38.090 38.000 0.256 0.000 1.072 225 I HN 0.130 nan 8.210 nan 0.000 0.417 226 I N 0.853 121.509 120.570 0.143 0.000 2.194 226 I HA -0.326 3.843 4.170 -0.001 0.000 0.246 226 I C 2.614 178.771 176.117 0.068 0.000 1.093 226 I CA 1.748 63.125 61.300 0.128 0.000 1.355 226 I CB -1.345 36.733 38.000 0.129 0.000 1.046 226 I HN 0.368 nan 8.210 nan 0.000 0.413 227 Q N 1.378 121.210 119.800 0.053 0.000 2.119 227 Q HA -0.139 4.200 4.340 -0.001 0.000 0.201 227 Q C 2.108 178.101 176.000 -0.011 0.000 0.972 227 Q CA 1.561 57.378 55.803 0.025 0.000 0.847 227 Q CB -0.479 28.277 28.738 0.030 0.000 0.903 227 Q HN 0.551 nan 8.270 nan 0.000 0.433 228 I N -0.156 120.399 120.570 -0.026 0.000 2.118 228 I HA -0.417 3.752 4.170 -0.001 0.000 0.241 228 I C 2.314 178.411 176.117 -0.033 0.000 1.070 228 I CA 1.256 62.523 61.300 -0.055 0.000 1.327 228 I CB -0.620 37.341 38.000 -0.065 0.000 1.034 228 I HN 0.333 nan 8.210 nan 0.000 0.405 229 C N 0.668 119.966 119.300 -0.004 0.000 2.413 229 C HA -0.199 4.260 4.460 -0.001 0.000 0.277 229 C C 2.525 177.517 174.990 0.004 0.000 1.228 229 C CA 0.886 59.907 59.018 0.006 0.000 1.731 229 C CB -1.116 26.637 27.740 0.021 0.000 2.042 229 C HN 0.536 nan 8.230 nan 0.000 0.468 230 D N 0.487 120.891 120.400 0.008 0.000 2.104 230 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 230 D C 2.135 178.431 176.300 -0.007 0.000 0.994 230 D CA 1.297 55.300 54.000 0.005 0.000 0.830 230 D CB -0.510 40.296 40.800 0.010 0.000 0.959 230 D HN 0.565 nan 8.370 nan 0.000 0.452 231 K N 0.155 120.542 120.400 -0.021 0.000 2.057 231 K HA -0.076 4.243 4.320 -0.001 0.000 0.207 231 K C 2.242 178.822 176.600 -0.034 0.000 1.049 231 K CA 0.803 57.069 56.287 -0.036 0.000 0.931 231 K CB -0.049 32.414 32.500 -0.061 0.000 0.714 231 K HN 0.055 nan 8.250 nan 0.000 0.440 232 M N -0.013 119.568 119.600 -0.033 0.000 2.149 232 M HA -0.113 4.366 4.480 -0.001 0.000 0.261 232 M C 2.244 178.543 176.300 -0.001 0.000 1.064 232 M CA 1.757 57.048 55.300 -0.015 0.000 1.102 232 M CB -0.511 32.087 32.600 -0.002 0.000 1.369 232 M HN 0.392 nan 8.290 nan 0.000 0.408 233 G N 0.115 108.915 108.800 0.000 0.000 2.446 233 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.217 233 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.217 233 G C 1.635 176.535 174.900 -0.000 0.000 1.168 233 G CA 1.063 46.165 45.100 0.003 0.000 0.771 233 G HN 0.546 nan 8.290 nan 0.000 0.551 234 A N 0.578 123.394 122.820 -0.005 0.000 1.902 234 A HA 0.099 4.418 4.320 -0.001 0.000 0.217 234 A C 2.298 179.877 177.584 -0.008 0.000 1.181 234 A CA 1.206 53.238 52.037 -0.007 0.000 0.623 234 A CB -0.388 18.605 19.000 -0.012 0.000 0.818 234 A HN 0.362 nan 8.150 nan 0.000 0.443 235 L N -1.495 119.722 121.223 -0.011 0.000 2.610 235 L HA 0.026 4.365 4.340 -0.001 0.000 0.232 235 L C 0.576 177.446 176.870 0.000 0.000 1.149 235 L CA -0.107 54.729 54.840 -0.008 0.000 0.872 235 L CB -0.206 41.846 42.059 -0.013 0.000 0.992 235 L HN 0.286 nan 8.230 nan 0.000 0.447 236 R N 0.879 121.380 120.500 0.002 0.000 3.525 236 R HA -0.179 4.160 4.340 -0.001 0.000 0.276 236 R C 0.351 176.656 176.300 0.009 0.000 1.116 236 R CA 1.029 57.132 56.100 0.004 0.000 0.745 236 R CB -2.309 27.992 30.300 0.003 0.000 1.185 236 R HN 0.616 nan 8.270 nan 0.000 0.454 237 I N -2.828 117.750 120.570 0.014 0.000 3.531 237 I HA 0.178 4.347 4.170 -0.001 0.000 0.341 237 I C 1.398 177.532 176.117 0.028 0.000 1.550 237 I CA 0.014 61.328 61.300 0.024 0.000 1.087 237 I CB 0.887 38.913 38.000 0.043 0.000 1.408 237 I HN 0.005 nan 8.210 nan 0.000 0.484 238 S N 0.411 116.123 115.700 0.019 0.000 2.474 238 S HA -0.204 4.265 4.470 -0.001 0.000 0.235 238 S C 1.511 176.123 174.600 0.020 0.000 0.997 238 S CA 1.178 59.389 58.200 0.020 0.000 0.949 238 S CB -0.554 62.654 63.200 0.013 0.000 0.766 238 S HN 0.736 nan 8.310 nan 0.000 0.517 239 D N 1.395 121.804 120.400 0.014 0.000 2.350 239 D HA -0.117 4.522 4.640 -0.001 0.000 0.216 239 D C 1.472 177.779 176.300 0.013 0.000 0.968 239 D CA 0.419 54.423 54.000 0.008 0.000 0.894 239 D CB -0.317 40.483 40.800 -0.001 0.000 0.909 239 D HN 0.273 nan 8.370 nan 0.000 0.520 240 R N 0.271 120.788 120.500 0.029 0.000 2.310 240 R HA 0.299 4.638 4.340 -0.001 0.000 0.202 240 R C 0.478 176.826 176.300 0.080 0.000 0.933 240 R CA -0.287 55.839 56.100 0.043 0.000 1.054 240 R CB -0.140 30.199 30.300 0.065 0.000 0.985 240 R HN 0.325 nan 8.270 nan 0.000 0.489 241 I N 1.353 121.964 120.570 0.069 0.000 2.301 241 I HA 0.045 4.214 4.170 -0.001 0.000 0.292 241 I C 1.649 177.814 176.117 0.081 0.000 1.046 241 I CA -0.032 61.317 61.300 0.082 0.000 1.282 241 I CB 1.270 39.303 38.000 0.054 0.000 1.409 241 I HN 0.095 nan 8.210 nan 0.000 0.484 242 E N 6.655 126.931 120.200 0.127 0.000 2.060 242 E HA 0.045 4.394 4.350 -0.001 0.000 0.189 242 E C 0.717 177.395 176.600 0.130 0.000 0.974 242 E CA 0.533 57.009 56.400 0.125 0.000 0.808 242 E CB 0.597 30.399 29.700 0.170 0.000 0.768 242 E HN 0.529 nan 8.360 nan 0.000 0.453 243 R N -1.037 119.586 120.500 0.204 0.000 2.515 243 R HA 0.425 4.764 4.340 -0.001 0.000 0.278 243 R C -0.844 175.583 176.300 0.211 0.000 1.107 243 R CA 0.366 56.579 56.100 0.189 0.000 0.945 243 R CB 1.577 31.993 30.300 0.193 0.000 1.219 243 R HN 0.330 nan 8.270 nan 0.000 0.434 244 G N 3.519 112.353 108.800 0.056 0.000 2.396 244 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.254 244 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.254 244 G C -2.799 172.015 174.900 -0.144 0.000 1.248 244 G CA -0.656 44.354 45.100 -0.150 0.000 1.033 244 G HN 0.543 nan 8.290 nan 0.000 0.502 245 P HA 0.615 nan 4.420 nan 0.000 0.276 245 P C 0.374 177.123 177.300 -0.918 0.000 1.252 245 P CA 0.736 63.459 63.100 -0.629 0.000 0.802 245 P CB 1.441 32.879 31.700 -0.436 0.000 1.035 246 G N -0.156 107.523 108.800 -1.868 0.000 2.682 246 G HA2 0.531 4.490 3.960 -0.001 0.000 0.303 246 G HA3 0.531 4.490 3.960 -0.001 0.000 0.303 246 G C -1.571 172.136 174.900 -1.988 0.000 1.341 246 G CA -0.797 43.181 45.100 -1.870 0.000 0.784 246 G HN 0.607 nan 8.290 nan 0.000 0.497 247 R N 0.109 119.563 120.500 -1.744 0.000 2.346 247 R HA 0.491 4.830 4.340 -0.001 0.000 0.311 247 R C -0.492 175.612 176.300 -0.327 0.000 0.983 247 R CA -0.584 55.052 56.100 -0.772 0.000 0.880 247 R CB 0.181 30.158 30.300 -0.538 0.000 1.100 247 R HN 0.535 nan 8.270 nan 0.000 0.453 248 H N 2.377 121.405 119.070 -0.071 0.000 2.652 248 H HA 0.144 4.699 4.556 -0.001 0.000 0.349 248 H C 0.980 176.129 175.328 -0.300 0.000 1.099 248 H CA 0.837 56.756 56.048 -0.215 0.000 1.417 248 H CB 1.690 31.292 29.762 -0.266 0.000 1.457 248 H HN 0.909 nan 8.280 nan 0.000 0.568 249 G N 2.610 111.259 108.800 -0.252 0.000 2.547 249 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.214 249 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.214 249 G C 0.238 174.722 174.900 -0.694 0.000 1.254 249 G CA 0.048 44.822 45.100 -0.544 0.000 0.817 249 G HN 0.458 nan 8.290 nan 0.000 0.551 250 V N 1.951 121.201 119.914 -1.108 0.000 2.557 250 V HA 0.266 4.385 4.120 -0.001 0.000 0.301 250 V C 1.416 177.132 176.094 -0.630 0.000 1.026 250 V CA 1.579 63.321 62.300 -0.930 0.000 1.137 250 V CB 0.438 31.394 31.823 -1.446 0.000 0.917 250 V HN 1.374 nan 8.190 nan 0.000 0.484 251 S N 3.424 118.928 115.700 -0.326 0.000 1.762 251 S HA -0.304 4.165 4.470 -0.001 0.000 0.244 251 S C 1.015 175.623 174.600 0.013 0.000 0.965 251 S CA 1.356 59.453 58.200 -0.171 0.000 1.348 251 S CB -1.714 61.359 63.200 -0.211 0.000 1.653 251 S HN 1.932 nan 8.310 nan 0.000 0.536 252 N N 1.112 119.779 118.700 -0.056 0.000 2.828 252 N HA -0.157 4.582 4.740 -0.001 0.000 0.248 252 N C -0.054 175.422 175.510 -0.058 0.000 1.044 252 N CA 2.125 55.127 53.050 -0.081 0.000 0.851 252 N CB -1.670 36.812 38.487 -0.007 0.000 1.136 252 N HN 1.905 nan 8.380 nan 0.000 0.572 253 A N -0.133 122.642 122.820 -0.075 0.000 2.316 253 A HA 0.527 4.846 4.320 -0.001 0.000 0.284 253 A C 0.031 177.577 177.584 -0.065 0.000 1.115 253 A CA -0.408 51.508 52.037 -0.202 0.000 0.812 253 A CB 0.164 18.685 19.000 -0.799 0.000 1.064 253 A HN 0.316 nan 8.150 nan 0.000 0.489 254 F N 2.386 122.212 119.950 -0.207 0.000 2.443 254 F HA 0.498 5.025 4.527 -0.001 0.000 0.353 254 F C -0.053 175.627 175.800 -0.199 0.000 1.101 254 F CA 0.556 58.427 58.000 -0.215 0.000 1.226 254 F CB 0.442 39.362 39.000 -0.134 0.000 1.140 254 F HN 0.609 nan 8.300 nan 0.000 0.557 255 Y N 4.521 124.375 120.300 -0.743 0.000 2.625 255 Y HA 0.784 5.333 4.550 -0.001 0.000 0.338 255 Y C -2.319 173.228 175.900 -0.589 0.000 1.123 255 Y CA -1.865 55.896 58.100 -0.566 0.000 1.046 255 Y CB 1.297 39.310 38.460 -0.745 0.000 1.299 255 Y HN 0.680 nan 8.280 nan 0.000 0.464 256 L N 1.931 122.992 121.223 -0.270 0.000 2.545 256 L HA 0.592 4.931 4.340 -0.001 0.000 0.258 256 L C -2.436 174.302 176.870 -0.220 0.000 0.942 256 L CA -0.829 53.880 54.840 -0.219 0.000 0.855 256 L CB 2.042 44.019 42.059 -0.136 0.000 1.374 256 L HN 0.709 nan 8.230 nan 0.000 0.411 257 Y N 5.421 125.839 120.300 0.195 0.000 2.335 257 Y HA 0.741 5.291 4.550 -0.001 0.000 0.338 257 Y C 0.270 176.266 175.900 0.159 0.000 0.977 257 Y CA -0.629 57.595 58.100 0.207 0.000 1.114 257 Y CB 1.522 40.166 38.460 0.307 0.000 1.182 257 Y HN 0.595 nan 8.280 nan 0.000 0.463 258 I N 0.693 121.441 120.570 0.298 0.000 3.002 258 I HA 0.732 4.901 4.170 -0.001 0.000 0.310 258 I C -1.588 174.658 176.117 0.215 0.000 1.087 258 I CA -1.390 60.054 61.300 0.241 0.000 1.017 258 I CB 2.570 40.717 38.000 0.245 0.000 1.226 258 I HN 0.412 nan 8.210 nan 0.000 0.443 259 L N 3.027 124.317 121.223 0.112 0.000 2.333 259 L HA 0.411 4.750 4.340 -0.001 0.000 0.280 259 L C -0.509 176.099 176.870 -0.436 0.000 1.004 259 L CA -0.785 54.015 54.840 -0.066 0.000 0.820 259 L CB 1.569 43.582 42.059 -0.077 0.000 1.247 259 L HN 0.708 nan 8.230 nan 0.000 0.416 260 D N 3.880 123.894 120.400 -0.643 0.000 2.398 260 D HA 0.145 4.784 4.640 -0.001 0.000 0.247 260 D C -2.032 173.835 176.300 -0.722 0.000 1.227 260 D CA -1.875 51.332 54.000 -1.321 0.000 0.980 260 D CB 0.666 41.028 40.800 -0.730 0.000 1.106 260 D HN 0.150 nan 8.370 nan 0.000 0.493 261 P HA -0.048 nan 4.420 nan 0.000 0.221 261 P C 0.210 177.369 177.300 -0.236 0.000 1.145 261 P CA 1.060 63.977 63.100 -0.304 0.000 0.795 261 P CB 0.167 31.760 31.700 -0.178 0.000 0.775 262 D N -1.233 119.003 120.400 -0.273 0.000 2.368 262 D HA 0.069 4.708 4.640 -0.001 0.000 0.218 262 D C 0.175 176.227 176.300 -0.415 0.000 1.112 262 D CA 0.016 53.815 54.000 -0.335 0.000 0.834 262 D CB -0.136 40.411 40.800 -0.422 0.000 0.953 262 D HN 0.023 nan 8.370 nan 0.000 0.505 263 N N 1.056 119.569 118.700 -0.312 0.000 2.828 263 N HA -0.162 4.577 4.740 -0.001 0.000 0.248 263 N C -0.333 175.072 175.510 -0.174 0.000 1.044 263 N CA 0.631 53.544 53.050 -0.229 0.000 0.851 263 N CB -1.650 36.727 38.487 -0.184 0.000 1.136 263 N HN 0.474 nan 8.380 nan 0.000 0.572 264 H N 1.041 120.069 119.070 -0.070 0.000 2.886 264 H HA 0.125 4.681 4.556 -0.001 0.000 0.329 264 H C 1.182 176.522 175.328 0.019 0.000 1.044 264 H CA 0.146 56.188 56.048 -0.010 0.000 1.456 264 H CB 0.628 30.427 29.762 0.061 0.000 1.464 264 H HN 0.166 nan 8.280 nan 0.000 0.573 265 R N 3.904 124.504 120.500 0.167 0.000 2.265 265 R HA 0.214 4.553 4.340 -0.001 0.000 0.314 265 R C -0.740 175.749 176.300 0.316 0.000 1.053 265 R CA -0.535 55.672 56.100 0.179 0.000 0.931 265 R CB 0.217 30.559 30.300 0.070 0.000 1.024 265 R HN 0.404 nan 8.270 nan 0.000 0.457 266 I N 3.769 124.544 120.570 0.342 0.000 2.406 266 I HA 0.256 4.425 4.170 -0.001 0.000 0.290 266 I C -0.028 176.284 176.117 0.324 0.000 0.999 266 I CA -0.520 61.012 61.300 0.388 0.000 1.124 266 I CB 1.543 39.810 38.000 0.444 0.000 1.289 266 I HN 0.733 nan 8.210 nan 0.000 0.441 267 E N 6.241 126.600 120.200 0.266 0.000 2.216 267 E HA 0.473 4.822 4.350 -0.001 0.000 0.279 267 E C -1.093 175.582 176.600 0.124 0.000 0.997 267 E CA -0.684 55.749 56.400 0.056 0.000 0.817 267 E CB 1.434 31.093 29.700 -0.067 0.000 1.096 267 E HN 0.328 nan 8.360 nan 0.000 0.393 268 I N 4.312 124.930 120.570 0.080 0.000 2.412 268 I HA 0.331 4.500 4.170 -0.001 0.000 0.296 268 I C -0.631 175.611 176.117 0.208 0.000 0.987 268 I CA -0.660 60.728 61.300 0.147 0.000 1.180 268 I CB 0.597 38.647 38.000 0.083 0.000 1.340 268 I HN 0.594 nan 8.210 nan 0.000 0.455 269 Y N 3.832 124.194 120.300 0.103 0.000 2.504 269 Y HA 0.601 5.150 4.550 -0.001 0.000 0.344 269 Y C -0.656 175.341 175.900 0.162 0.000 1.023 269 Y CA -0.334 57.863 58.100 0.161 0.000 1.020 269 Y CB 2.223 40.805 38.460 0.204 0.000 1.282 269 Y HN 0.687 nan 8.280 nan 0.000 0.454 270 T N 4.460 118.992 114.554 -0.037 0.000 2.942 270 T HA 0.314 4.663 4.350 -0.001 0.000 0.327 270 T C -1.624 173.022 174.700 -0.090 0.000 1.360 270 T CA -0.283 61.827 62.100 0.016 0.000 1.055 270 T CB 1.297 70.211 68.868 0.077 0.000 1.261 270 T HN 0.824 nan 8.240 nan 0.000 0.485 271 Q N 1.532 121.332 119.800 0.000 0.000 2.464 271 Q HA -0.131 4.209 4.340 -0.001 0.000 0.286 271 Q C -0.526 175.474 176.000 0.000 0.000 1.343 271 Q CA 0.957 56.776 55.803 0.027 0.000 0.772 271 Q CB -1.228 27.530 28.738 0.034 0.000 1.160 271 Q HN 0.867 nan 8.270 nan 0.000 0.422 272 D N -0.238 120.153 120.400 -0.015 0.000 2.398 272 D HA 0.303 4.943 4.640 -0.001 0.000 0.264 272 D C 0.323 176.682 176.300 0.098 0.000 1.263 272 D CA -0.000 54.010 54.000 0.017 0.000 1.037 272 D CB 0.278 41.072 40.800 -0.009 0.000 1.101 272 D HN 0.257 nan 8.370 nan 0.000 0.551 273 Y N -3.463 116.874 120.300 0.062 0.000 2.631 273 Y HA 0.492 5.041 4.550 -0.001 0.000 0.328 273 Y C -0.492 175.466 175.900 0.096 0.000 1.118 273 Y CA -1.971 56.174 58.100 0.075 0.000 1.206 273 Y CB 0.211 38.697 38.460 0.042 0.000 1.337 273 Y HN 0.397 nan 8.280 nan 0.000 0.515 274 Y N 1.538 121.958 120.300 0.199 0.000 2.377 274 Y HA 0.348 4.897 4.550 -0.001 0.000 0.330 274 Y C 0.815 176.784 175.900 0.115 0.000 1.108 274 Y CA 0.379 58.532 58.100 0.089 0.000 1.308 274 Y CB 1.214 39.724 38.460 0.084 0.000 1.216 274 Y HN 0.854 nan 8.280 nan 0.000 0.518 275 T N 0.383 114.463 114.554 -0.790 0.000 3.145 275 T HA 0.208 4.557 4.350 -0.001 0.000 0.281 275 T C 1.461 175.677 174.700 -0.806 0.000 1.003 275 T CA 0.188 61.884 62.100 -0.673 0.000 0.901 275 T CB -0.034 68.407 68.868 -0.711 0.000 1.112 275 T HN 0.748 nan 8.240 nan 0.000 0.535 276 G N 1.232 109.186 108.800 -1.410 0.000 2.509 276 G HA2 0.026 3.985 3.960 -0.001 0.000 0.218 276 G HA3 0.026 3.985 3.960 -0.001 0.000 0.218 276 G C 0.138 174.966 174.900 -0.121 0.000 1.124 276 G CA 0.019 44.801 45.100 -0.529 0.000 0.776 276 G HN 0.453 nan 8.290 nan 0.000 0.547 277 D N 0.393 120.720 120.400 -0.121 0.000 2.382 277 D HA 0.210 4.849 4.640 -0.001 0.000 0.245 277 D C -0.982 175.347 176.300 0.047 0.000 1.120 277 D CA -1.890 52.156 54.000 0.078 0.000 0.890 277 D CB 1.774 42.657 40.800 0.138 0.000 1.201 277 D HN 0.048 nan 8.370 nan 0.000 0.433 278 P HA -0.096 nan 4.420 nan 0.000 0.223 278 P C 0.317 177.645 177.300 0.048 0.000 1.151 278 P CA 0.835 63.964 63.100 0.049 0.000 0.787 278 P CB 0.300 32.022 31.700 0.036 0.000 0.788 279 D N -1.142 119.287 120.400 0.048 0.000 2.395 279 D HA -0.013 4.626 4.640 -0.001 0.000 0.226 279 D C 0.187 176.515 176.300 0.046 0.000 1.146 279 D CA -0.810 53.216 54.000 0.043 0.000 0.830 279 D CB -1.593 39.230 40.800 0.038 0.000 0.958 279 D HN -0.009 nan 8.370 nan 0.000 0.501 280 N N 2.106 120.835 118.700 0.049 0.000 2.301 280 N HA -0.004 4.736 4.740 -0.001 0.000 0.267 280 N C -2.297 173.247 175.510 0.056 0.000 1.304 280 N CA -0.656 52.423 53.050 0.048 0.000 0.851 280 N CB 0.379 38.887 38.487 0.035 0.000 1.070 280 N HN -0.047 nan 8.380 nan 0.000 0.483 281 P HA 0.041 nan 4.420 nan 0.000 0.266 281 P C -0.576 176.749 177.300 0.042 0.000 1.215 281 P CA -0.151 62.963 63.100 0.023 0.000 0.763 281 P CB 0.299 31.992 31.700 -0.012 0.000 0.806 282 T N 1.351 115.935 114.554 0.050 0.000 2.913 282 T HA 0.548 4.897 4.350 -0.001 0.000 0.297 282 T C 0.131 174.856 174.700 0.043 0.000 1.029 282 T CA -0.590 61.554 62.100 0.073 0.000 1.104 282 T CB 0.415 69.332 68.868 0.081 0.000 0.964 282 T HN 0.161 nan 8.240 nan 0.000 0.532 283 I N 1.965 122.575 120.570 0.067 0.000 2.447 283 I HA 0.309 4.479 4.170 -0.001 0.000 0.287 283 I C -0.116 176.041 176.117 0.068 0.000 1.023 283 I CA -0.756 60.546 61.300 0.003 0.000 1.083 283 I CB 2.241 40.243 38.000 0.003 0.000 1.245 283 I HN 0.680 nan 8.210 nan 0.000 0.434 284 T N 4.581 119.133 114.554 -0.004 0.000 2.779 284 T HA 0.412 4.761 4.350 -0.001 0.000 0.280 284 T C -1.064 173.667 174.700 0.051 0.000 0.987 284 T CA -0.389 61.775 62.100 0.105 0.000 0.966 284 T CB 0.575 69.501 68.868 0.097 0.000 0.933 284 T HN 0.265 nan 8.240 nan 0.000 0.442 285 W N 2.528 123.861 121.300 0.055 0.000 2.551 285 W HA 0.431 5.090 4.660 -0.001 0.000 0.330 285 W C 0.689 177.251 176.519 0.071 0.000 1.063 285 W CA -0.929 56.451 57.345 0.057 0.000 1.222 285 W CB 0.626 30.092 29.460 0.011 0.000 1.349 285 W HN 0.502 nan 8.180 nan 0.000 0.536 286 N N 1.566 120.451 118.700 0.308 0.000 2.513 286 N HA -0.028 4.711 4.740 -0.001 0.000 0.268 286 N C 0.866 176.409 175.510 0.055 0.000 1.180 286 N CA -0.000 53.183 53.050 0.222 0.000 0.948 286 N CB 1.663 40.354 38.487 0.340 0.000 1.083 286 N HN 0.516 nan 8.380 nan 0.000 0.455 287 V N 4.381 124.207 119.914 -0.147 0.000 2.688 287 V HA -0.178 3.942 4.120 -0.001 0.000 0.256 287 V C 1.456 177.192 176.094 -0.597 0.000 1.084 287 V CA 1.653 63.663 62.300 -0.484 0.000 1.103 287 V CB -0.847 30.383 31.823 -0.990 0.000 0.688 287 V HN 0.689 nan 8.190 nan 0.000 0.480 288 H N -1.058 117.822 119.070 -0.317 0.000 2.539 288 H HA 0.171 4.727 4.556 -0.001 0.000 0.267 288 H C 0.608 175.385 175.328 -0.920 0.000 0.982 288 H CA 0.297 56.006 56.048 -0.565 0.000 1.146 288 H CB -0.030 29.343 29.762 -0.649 0.000 1.382 288 H HN 0.438 nan 8.280 nan 0.000 0.577 289 D N 1.421 121.346 120.400 -0.791 0.000 2.342 289 D HA -0.081 4.559 4.640 -0.001 0.000 0.260 289 D C 1.003 177.022 176.300 -0.468 0.000 1.278 289 D CA -0.016 53.364 54.000 -1.033 0.000 0.910 289 D CB 0.339 41.039 40.800 -0.167 0.000 1.079 289 D HN 0.086 nan 8.370 nan 0.000 0.496 290 N N 2.807 121.259 118.700 -0.414 0.000 2.571 290 N HA -0.083 4.657 4.740 -0.001 0.000 0.189 290 N C 0.886 176.359 175.510 -0.062 0.000 1.154 290 N CA 0.717 53.679 53.050 -0.147 0.000 0.907 290 N CB 0.225 38.719 38.487 0.013 0.000 0.977 290 N HN 0.479 nan 8.380 nan 0.000 0.449 291 Q N -0.817 118.971 119.800 -0.019 0.000 2.282 291 Q HA 0.091 4.430 4.340 -0.001 0.000 0.206 291 Q C 1.484 177.521 176.000 0.062 0.000 0.878 291 Q CA -0.178 55.672 55.803 0.078 0.000 0.944 291 Q CB 0.455 29.241 28.738 0.079 0.000 1.100 291 Q HN 0.499 nan 8.270 nan 0.000 0.509 292 R N 0.242 120.664 120.500 -0.130 0.000 2.115 292 R HA -0.005 4.335 4.340 -0.001 0.000 0.226 292 R C 1.627 177.526 176.300 -0.668 0.000 1.100 292 R CA 0.870 56.595 56.100 -0.625 0.000 0.980 292 R CB 0.074 30.186 30.300 -0.313 0.000 0.875 292 R HN 0.056 nan 8.270 nan 0.000 0.445 293 R N -0.014 120.271 120.500 -0.357 0.000 2.119 293 R HA 0.104 4.444 4.340 -0.001 0.000 0.202 293 R C -0.192 175.982 176.300 -0.210 0.000 1.114 293 R CA 0.599 56.504 56.100 -0.326 0.000 1.089 293 R CB 0.228 30.323 30.300 -0.342 0.000 1.000 293 R HN 0.142 nan 8.270 nan 0.000 0.487 294 D N -0.021 120.289 120.400 -0.150 0.000 2.414 294 D HA 0.023 4.662 4.640 -0.001 0.000 0.232 294 D C 0.368 176.666 176.300 -0.003 0.000 1.070 294 D CA -0.414 53.541 54.000 -0.074 0.000 0.839 294 D CB 0.645 41.420 40.800 -0.042 0.000 1.079 294 D HN 0.184 nan 8.370 nan 0.000 0.521 295 W N 4.524 125.665 121.300 -0.266 0.000 2.364 295 W HA -0.150 4.509 4.660 -0.001 0.000 0.281 295 W C 0.081 176.670 176.519 0.118 0.000 1.219 295 W CA 0.291 57.571 57.345 -0.108 0.000 1.220 295 W CB 0.104 29.477 29.460 -0.144 0.000 1.127 295 W HN 0.619 nan 8.180 nan 0.000 0.556 296 W N 0.129 121.482 121.300 0.089 0.000 3.180 296 W HA 0.257 4.917 4.660 -0.001 0.000 0.254 296 W C 1.919 178.416 176.519 -0.036 0.000 1.318 296 W CA 0.810 58.139 57.345 -0.027 0.000 1.608 296 W CB -1.453 28.021 29.460 0.023 0.000 1.124 296 W HN 0.229 nan 8.180 nan 0.000 0.694 297 G N 0.674 109.558 108.800 0.139 0.000 2.179 297 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.260 297 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.260 297 G C 0.393 175.328 174.900 0.058 0.000 0.977 297 G CA -0.079 45.069 45.100 0.081 0.000 0.641 297 G HN 0.155 nan 8.290 nan 0.000 0.533 298 N N 2.149 120.907 118.700 0.097 0.000 2.454 298 N HA 0.301 5.040 4.740 -0.001 0.000 0.254 298 N C -1.971 173.543 175.510 0.006 0.000 1.228 298 N CA -0.501 52.593 53.050 0.072 0.000 0.900 298 N CB 0.827 39.380 38.487 0.111 0.000 1.089 298 N HN 0.268 nan 8.380 nan 0.000 0.449 299 P HA 0.046 nan 4.420 nan 0.000 0.271 299 P C -0.412 176.852 177.300 -0.060 0.000 1.218 299 P CA -0.246 62.841 63.100 -0.022 0.000 0.780 299 P CB 0.687 32.408 31.700 0.034 0.000 0.901 300 V N 4.040 123.905 119.914 -0.083 0.000 2.470 300 V HA 0.023 4.142 4.120 -0.001 0.000 0.276 300 V C 1.081 177.110 176.094 -0.108 0.000 1.040 300 V CA -0.467 61.713 62.300 -0.200 0.000 1.008 300 V CB 0.722 32.347 31.823 -0.329 0.000 0.990 300 V HN 0.444 nan 8.190 nan 0.000 0.477 301 V N 4.904 124.745 119.914 -0.120 0.000 2.673 301 V HA 0.158 4.277 4.120 -0.001 0.000 0.303 301 V C -1.288 174.827 176.094 0.034 0.000 1.046 301 V CA -0.707 61.571 62.300 -0.037 0.000 1.126 301 V CB 0.392 32.203 31.823 -0.021 0.000 0.934 301 V HN 0.676 nan 8.190 nan 0.000 0.487 302 P HA -0.146 nan 4.420 nan 0.000 0.215 302 P C 2.039 179.438 177.300 0.166 0.000 1.153 302 P CA 2.134 65.334 63.100 0.167 0.000 0.853 302 P CB -0.049 31.718 31.700 0.112 0.000 0.788 303 S N -2.361 113.397 115.700 0.097 0.000 2.419 303 S HA -0.215 4.254 4.470 -0.001 0.000 0.235 303 S C 1.945 176.583 174.600 0.063 0.000 1.019 303 S CA 0.666 58.904 58.200 0.063 0.000 0.982 303 S CB -1.789 61.424 63.200 0.022 0.000 0.789 303 S HN 0.229 nan 8.310 nan 0.000 0.490 304 W N 1.211 122.440 121.300 -0.119 0.000 2.363 304 W HA -0.051 4.608 4.660 -0.001 0.000 0.296 304 W C 1.558 178.054 176.519 -0.040 0.000 1.212 304 W CA 1.203 58.443 57.345 -0.175 0.000 1.260 304 W CB -0.262 28.963 29.460 -0.390 0.000 1.131 304 W HN 0.313 nan 8.180 nan 0.000 0.530 305 Y N -0.785 119.711 120.300 0.326 0.000 2.475 305 Y HA -0.050 4.500 4.550 -0.001 0.000 0.289 305 Y C 2.717 178.665 175.900 0.081 0.000 1.121 305 Y CA 1.712 59.941 58.100 0.214 0.000 1.257 305 Y CB -0.958 37.616 38.460 0.191 0.000 1.026 305 Y HN 0.021 nan 8.280 nan 0.000 0.555 306 T N -3.970 110.691 114.554 0.179 0.000 3.018 306 T HA 0.122 4.472 4.350 -0.001 0.000 0.246 306 T C 0.446 175.146 174.700 -0.000 0.000 1.026 306 T CA -0.006 62.147 62.100 0.089 0.000 1.081 306 T CB 0.135 69.051 68.868 0.080 0.000 0.970 306 T HN -0.153 nan 8.240 nan 0.000 0.475 307 E N 1.756 121.919 120.200 -0.062 0.000 2.216 307 E HA 0.777 5.126 4.350 -0.001 0.000 0.279 307 E C -0.523 175.929 176.600 -0.246 0.000 0.997 307 E CA -0.448 55.876 56.400 -0.125 0.000 0.817 307 E CB 1.736 31.366 29.700 -0.117 0.000 1.096 307 E HN 0.595 nan 8.360 nan 0.000 0.393 308 A N 1.636 124.344 122.820 -0.187 0.000 2.586 308 A HA 0.564 4.883 4.320 -0.001 0.000 0.290 308 A C -0.738 176.790 177.584 -0.092 0.000 1.086 308 A CA -0.726 51.187 52.037 -0.207 0.000 0.665 308 A CB 1.170 20.065 19.000 -0.174 0.000 1.279 308 A HN 0.415 nan 8.150 nan 0.000 0.423 309 S N 0.655 116.335 115.700 -0.034 0.000 2.584 309 S HA 0.381 4.850 4.470 -0.001 0.000 0.273 309 S C 0.100 174.706 174.600 0.010 0.000 1.311 309 S CA -0.454 57.772 58.200 0.043 0.000 1.034 309 S CB 0.726 64.040 63.200 0.190 0.000 0.939 309 S HN 0.560 nan 8.310 nan 0.000 0.513 310 K N 1.163 121.566 120.400 0.005 0.000 2.276 310 K HA 0.322 4.641 4.320 -0.001 0.000 0.259 310 K C -0.014 176.561 176.600 -0.041 0.000 1.001 310 K CA -0.382 55.885 56.287 -0.032 0.000 0.927 310 K CB 0.313 32.793 32.500 -0.033 0.000 0.969 310 K HN 0.461 nan 8.250 nan 0.000 0.490 311 V N -0.279 119.577 119.914 -0.097 0.000 2.864 311 V HA 0.553 4.672 4.120 -0.001 0.000 0.314 311 V C -0.684 175.339 176.094 -0.120 0.000 1.073 311 V CA -1.137 61.092 62.300 -0.117 0.000 0.956 311 V CB 1.259 32.969 31.823 -0.189 0.000 1.023 311 V HN 0.541 nan 8.190 nan 0.000 0.435 312 L N 2.893 124.054 121.223 -0.104 0.000 2.334 312 L HA 0.577 4.916 4.340 -0.001 0.000 0.275 312 L C 0.039 176.848 176.870 -0.102 0.000 1.036 312 L CA -0.731 54.053 54.840 -0.092 0.000 0.807 312 L CB 1.589 43.605 42.059 -0.072 0.000 1.231 312 L HN 0.981 nan 8.230 nan 0.000 0.438 313 D N 1.123 121.470 120.400 -0.089 0.000 2.433 313 D HA 0.127 4.766 4.640 -0.001 0.000 0.255 313 D C 0.840 177.103 176.300 -0.062 0.000 1.226 313 D CA -0.453 53.499 54.000 -0.079 0.000 1.015 313 D CB 0.752 41.511 40.800 -0.068 0.000 1.091 313 D HN 0.358 nan 8.370 nan 0.000 0.527 314 L N -0.750 120.444 121.223 -0.048 0.000 2.549 314 L HA -0.029 4.310 4.340 -0.001 0.000 0.229 314 L C 0.843 177.716 176.870 0.005 0.000 1.158 314 L CA 0.837 55.661 54.840 -0.026 0.000 0.842 314 L CB -0.310 41.747 42.059 -0.003 0.000 0.952 314 L HN 0.344 nan 8.230 nan 0.000 0.452 315 D N -0.179 120.218 120.400 -0.006 0.000 2.349 315 D HA 0.108 4.747 4.640 -0.001 0.000 0.214 315 D C 1.594 177.891 176.300 -0.005 0.000 1.063 315 D CA 0.831 54.832 54.000 0.002 0.000 0.847 315 D CB 0.704 41.502 40.800 -0.004 0.000 0.933 315 D HN 0.280 nan 8.370 nan 0.000 0.513 316 G N 1.388 110.178 108.800 -0.017 0.000 2.155 316 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 316 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 316 G C 0.198 175.082 174.900 -0.027 0.000 0.983 316 G CA -0.233 44.854 45.100 -0.021 0.000 0.676 316 G HN 0.219 nan 8.290 nan 0.000 0.528 317 N N -0.217 118.463 118.700 -0.033 0.000 2.487 317 N HA 0.452 5.191 4.740 -0.001 0.000 0.292 317 N C 0.475 175.953 175.510 -0.053 0.000 1.108 317 N CA -0.416 52.611 53.050 -0.038 0.000 0.956 317 N CB 1.879 40.345 38.487 -0.035 0.000 1.176 317 N HN 0.037 nan 8.380 nan 0.000 0.484 318 V N 2.487 122.369 119.914 -0.053 0.000 2.485 318 V HA -0.051 4.068 4.120 -0.001 0.000 0.287 318 V C 0.935 176.980 176.094 -0.081 0.000 1.022 318 V CA -0.122 62.138 62.300 -0.066 0.000 1.067 318 V CB 0.067 31.856 31.823 -0.057 0.000 0.967 318 V HN 0.448 nan 8.190 nan 0.000 0.479 319 Q N 3.237 122.971 119.800 -0.111 0.000 2.315 319 Q HA 0.035 4.375 4.340 -0.001 0.000 0.289 319 Q C 0.446 176.374 176.000 -0.120 0.000 1.044 319 Q CA 0.289 56.013 55.803 -0.133 0.000 0.920 319 Q CB 0.533 29.151 28.738 -0.200 0.000 1.214 319 Q HN 0.798 nan 8.270 nan 0.000 0.392 320 E N 2.282 122.419 120.200 -0.105 0.000 2.415 320 E HA -0.006 4.344 4.350 -0.001 0.000 0.263 320 E C -0.647 175.891 176.600 -0.102 0.000 0.995 320 E CA -0.244 56.103 56.400 -0.089 0.000 0.915 320 E CB 0.463 30.119 29.700 -0.073 0.000 0.951 320 E HN 0.336 nan 8.360 nan 0.000 0.449 321 I N 5.403 125.922 120.570 -0.085 0.000 2.441 321 I HA 0.126 4.295 4.170 -0.001 0.000 0.287 321 I C 0.092 176.170 176.117 -0.065 0.000 1.049 321 I CA 0.144 61.394 61.300 -0.082 0.000 1.381 321 I CB 0.877 38.837 38.000 -0.067 0.000 1.409 321 I HN 0.444 nan 8.210 nan 0.000 0.523 322 I N 6.334 126.864 120.570 -0.066 0.000 2.359 322 I HA 0.222 4.391 4.170 -0.001 0.000 0.294 322 I C 0.242 176.339 176.117 -0.035 0.000 0.987 322 I CA -0.596 60.674 61.300 -0.049 0.000 1.225 322 I CB 0.831 38.800 38.000 -0.053 0.000 1.366 322 I HN 0.528 nan 8.210 nan 0.000 0.466 323 E N 5.599 125.783 120.200 -0.026 0.000 2.344 323 E HA 0.115 4.465 4.350 -0.001 0.000 0.270 323 E C -0.040 176.552 176.600 -0.014 0.000 1.021 323 E CA -0.452 55.938 56.400 -0.017 0.000 0.887 323 E CB 0.840 30.532 29.700 -0.013 0.000 0.997 323 E HN 0.366 nan 8.360 nan 0.000 0.429 324 R N 1.850 122.345 120.500 -0.008 0.000 2.489 324 R HA -0.016 4.323 4.340 -0.001 0.000 0.287 324 R C 0.804 177.098 176.300 -0.009 0.000 1.053 324 R CA 0.592 56.687 56.100 -0.009 0.000 1.036 324 R CB 0.441 30.739 30.300 -0.003 0.000 0.966 324 R HN 0.657 nan 8.270 nan 0.000 0.432 325 T N -0.667 113.878 114.554 -0.015 0.000 3.000 325 T HA 0.074 4.423 4.350 -0.001 0.000 0.248 325 T C 0.311 175.001 174.700 -0.017 0.000 1.034 325 T CA -0.325 61.768 62.100 -0.012 0.000 1.060 325 T CB 0.118 68.979 68.868 -0.012 0.000 0.983 325 T HN 0.479 nan 8.240 nan 0.000 0.482 326 D N 3.007 123.385 120.400 -0.038 0.000 2.406 326 D HA 0.118 4.758 4.640 -0.001 0.000 0.234 326 D C -0.087 176.186 176.300 -0.044 0.000 1.196 326 D CA 0.265 54.225 54.000 -0.066 0.000 0.881 326 D CB 0.189 40.911 40.800 -0.129 0.000 1.205 326 D HN 0.288 nan 8.370 nan 0.000 0.453 327 D N -0.264 120.113 120.400 -0.039 0.000 2.506 327 D HA -0.024 4.615 4.640 -0.001 0.000 0.234 327 D C 0.166 176.542 176.300 0.127 0.000 1.143 327 D CA 0.410 54.448 54.000 0.064 0.000 0.871 327 D CB 0.327 41.221 40.800 0.157 0.000 1.190 327 D HN 0.061 nan 8.370 nan 0.000 0.459 328 S N 0.993 116.768 115.700 0.124 0.000 2.465 328 S HA 0.038 4.508 4.470 -0.001 0.000 0.279 328 S C 1.119 175.741 174.600 0.037 0.000 1.201 328 S CA -0.623 57.626 58.200 0.082 0.000 1.053 328 S CB 0.926 64.136 63.200 0.017 0.000 0.953 328 S HN 0.453 nan 8.310 nan 0.000 0.488 329 E N 4.084 124.281 120.200 -0.005 0.000 2.085 329 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 329 E C 1.757 177.989 176.600 -0.614 0.000 0.994 329 E CA 1.431 57.618 56.400 -0.355 0.000 0.801 329 E CB -0.155 29.376 29.700 -0.282 0.000 0.743 329 E HN 0.865 nan 8.360 nan 0.000 0.453 330 L N 0.853 121.613 121.223 -0.772 0.000 1.989 330 L HA -0.234 4.105 4.340 -0.001 0.000 0.211 330 L C 2.356 179.096 176.870 -0.216 0.000 1.071 330 L CA 1.701 56.185 54.840 -0.593 0.000 0.749 330 L CB -0.244 41.634 42.059 -0.303 0.000 0.890 330 L HN 0.139 nan 8.230 nan 0.000 0.431 331 E N -0.176 119.952 120.200 -0.120 0.000 2.058 331 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 331 E C 2.142 178.741 176.600 -0.001 0.000 0.997 331 E CA 1.888 58.275 56.400 -0.023 0.000 0.801 331 E CB -0.661 29.049 29.700 0.016 0.000 0.746 331 E HN 0.633 nan 8.360 nan 0.000 0.450 332 V N -0.672 119.222 119.914 -0.033 0.000 3.380 332 V HA -0.003 4.116 4.120 -0.001 0.000 0.268 332 V C 1.891 177.990 176.094 0.008 0.000 1.168 332 V CA 1.773 64.095 62.300 0.037 0.000 1.156 332 V CB -0.561 31.280 31.823 0.031 0.000 0.785 332 V HN 0.275 nan 8.190 nan 0.000 0.487 333 T N -0.537 113.955 114.554 -0.104 0.000 3.085 333 T HA 0.266 4.615 4.350 -0.001 0.000 0.241 333 T C 1.531 176.226 174.700 -0.008 0.000 0.988 333 T CA 1.013 63.052 62.100 -0.102 0.000 1.117 333 T CB -0.056 68.698 68.868 -0.191 0.000 0.978 333 T HN 0.647 nan 8.240 nan 0.000 0.454 334 I N -0.684 119.886 120.570 0.000 0.000 4.240 334 I HA 0.593 4.763 4.170 -0.001 0.000 0.331 334 I C 1.063 177.221 176.117 0.070 0.000 1.381 334 I CA -0.948 60.385 61.300 0.055 0.000 1.136 334 I CB 0.078 38.123 38.000 0.077 0.000 1.137 334 I HN 0.231 nan 8.210 nan 0.000 0.411 335 G N 0.890 109.723 108.800 0.055 0.000 2.653 335 G HA2 0.404 4.364 3.960 -0.001 0.000 0.265 335 G HA3 0.404 4.364 3.960 -0.001 0.000 0.265 335 G C 1.044 175.999 174.900 0.091 0.000 1.237 335 G CA 0.118 45.258 45.100 0.067 0.000 0.946 335 G HN 0.286 nan 8.290 nan 0.000 0.522 336 A N -0.845 122.026 122.820 0.086 0.000 1.978 336 A HA -0.020 4.299 4.320 -0.001 0.000 0.220 336 A C 1.468 179.118 177.584 0.111 0.000 1.170 336 A CA 1.944 54.037 52.037 0.093 0.000 0.636 336 A CB -0.061 18.984 19.000 0.075 0.000 0.810 336 A HN 0.445 nan 8.150 nan 0.000 0.448 337 D N -0.966 119.502 120.400 0.114 0.000 2.593 337 D HA 0.290 4.930 4.640 -0.001 0.000 0.241 337 D C 0.604 177.013 176.300 0.181 0.000 1.257 337 D CA 0.442 54.523 54.000 0.135 0.000 0.828 337 D CB 0.268 41.134 40.800 0.110 0.000 1.049 337 D HN 0.351 nan 8.370 nan 0.000 0.490 338 G N 0.487 109.395 108.800 0.180 0.000 2.511 338 G HA2 0.599 4.558 3.960 -0.001 0.000 0.316 338 G HA3 0.599 4.558 3.960 -0.001 0.000 0.316 338 G C -0.645 174.431 174.900 0.294 0.000 1.210 338 G CA -0.576 44.645 45.100 0.201 0.000 0.969 338 G HN 0.101 nan 8.290 nan 0.000 0.492 339 F N -0.896 119.098 119.950 0.075 0.000 2.693 339 F HA 0.768 5.294 4.527 -0.001 0.000 0.309 339 F C -0.503 175.335 175.800 0.064 0.000 1.129 339 F CA -1.013 56.962 58.000 -0.042 0.000 0.948 339 F CB 1.498 40.359 39.000 -0.232 0.000 1.315 339 F HN 0.796 nan 8.300 nan 0.000 0.447 340 S N 1.406 117.127 115.700 0.034 0.000 2.627 340 S HA 0.895 5.364 4.470 -0.001 0.000 0.283 340 S C -1.311 173.405 174.600 0.193 0.000 1.127 340 S CA -0.751 57.416 58.200 -0.055 0.000 0.863 340 S CB 2.041 65.217 63.200 -0.041 0.000 1.121 340 S HN 1.331 nan 8.310 nan 0.000 0.479 341 F N -1.372 118.671 119.950 0.154 0.000 2.577 341 F HA 0.777 5.303 4.527 -0.001 0.000 0.318 341 F C 0.803 176.671 175.800 0.113 0.000 1.065 341 F CA -0.958 57.121 58.000 0.132 0.000 0.929 341 F CB 1.191 40.299 39.000 0.180 0.000 1.237 341 F HN 0.498 nan 8.300 nan 0.000 0.468 342 T N -0.006 114.746 114.554 0.329 0.000 2.901 342 T HA 0.166 4.515 4.350 -0.001 0.000 0.252 342 T C 0.547 175.479 174.700 0.386 0.000 1.035 342 T CA 0.761 63.013 62.100 0.254 0.000 1.142 342 T CB -0.140 68.807 68.868 0.131 0.000 0.869 342 T HN 0.463 nan 8.240 nan 0.000 0.442 343 R N 1.106 121.805 120.500 0.331 0.000 2.393 343 R HA 0.659 4.998 4.340 -0.001 0.000 0.315 343 R C -0.654 175.607 176.300 -0.065 0.000 0.952 343 R CA -0.540 55.664 56.100 0.174 0.000 0.842 343 R CB 1.428 31.765 30.300 0.061 0.000 1.163 343 R HN 0.267 nan 8.270 nan 0.000 0.450 344 A N 1.744 124.305 122.820 -0.431 0.000 2.566 344 A HA 0.353 4.672 4.320 -0.001 0.000 0.245 344 A C 1.369 178.697 177.584 -0.426 0.000 1.056 344 A CA 1.062 52.500 52.037 -0.998 0.000 0.757 344 A CB -0.422 18.138 19.000 -0.733 0.000 0.979 344 A HN 1.014 nan 8.150 nan 0.000 0.508 345 G N 1.683 110.270 108.800 -0.356 0.000 2.184 345 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.264 345 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.264 345 G C 0.030 174.872 174.900 -0.095 0.000 0.975 345 G CA 0.584 45.586 45.100 -0.164 0.000 0.642 345 G HN 1.093 nan 8.290 nan 0.000 0.536 346 D N -0.045 120.309 120.400 -0.076 0.000 2.280 346 D HA 0.537 5.176 4.640 -0.001 0.000 0.236 346 D C 1.198 177.501 176.300 0.005 0.000 1.082 346 D CA -0.617 53.367 54.000 -0.028 0.000 0.834 346 D CB 1.307 42.098 40.800 -0.014 0.000 1.100 346 D HN 0.055 nan 8.370 nan 0.000 0.486 347 E N 2.150 122.348 120.200 -0.004 0.000 2.150 347 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 347 E C -0.362 176.237 176.600 -0.001 0.000 0.985 347 E CA 0.720 57.129 56.400 0.016 0.000 0.814 347 E CB 0.075 29.767 29.700 -0.013 0.000 0.752 347 E HN 0.474 nan 8.360 nan 0.000 0.466 348 D N -0.419 119.970 120.400 -0.018 0.000 2.390 348 D HA 0.292 4.931 4.640 -0.001 0.000 0.249 348 D C 0.849 177.113 176.300 -0.060 0.000 1.144 348 D CA 1.120 55.099 54.000 -0.035 0.000 0.880 348 D CB 0.866 41.653 40.800 -0.021 0.000 1.182 348 D HN 0.303 nan 8.370 nan 0.000 0.451 349 G N 1.741 110.461 108.800 -0.134 0.000 2.148 349 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.254 349 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.254 349 G C 0.357 174.991 174.900 -0.444 0.000 0.981 349 G CA 0.313 45.277 45.100 -0.226 0.000 0.670 349 G HN 0.488 nan 8.290 nan 0.000 0.528 350 S N -0.812 114.646 115.700 -0.404 0.000 2.654 350 S HA 0.807 5.276 4.470 -0.001 0.000 0.283 350 S C -0.764 173.425 174.600 -0.685 0.000 1.180 350 S CA -0.383 57.592 58.200 -0.375 0.000 1.021 350 S CB 1.217 64.406 63.200 -0.018 0.000 1.018 350 S HN 0.337 nan 8.310 nan 0.000 0.532 351 Y N 0.726 120.993 120.300 -0.056 0.000 2.373 351 Y HA 0.412 4.962 4.550 -0.001 0.000 0.336 351 Y C 0.126 175.928 175.900 -0.164 0.000 0.979 351 Y CA -0.718 57.373 58.100 -0.015 0.000 1.080 351 Y CB 1.279 39.754 38.460 0.025 0.000 1.190 351 Y HN 0.615 nan 8.280 nan 0.000 0.446 352 H N 1.471 120.695 119.070 0.256 0.000 2.658 352 H HA 0.428 4.984 4.556 -0.001 0.000 0.337 352 H C 0.728 176.159 175.328 0.171 0.000 1.009 352 H CA -0.388 55.785 56.048 0.208 0.000 1.231 352 H CB 1.989 31.814 29.762 0.106 0.000 1.508 352 H HN 0.948 nan 8.280 nan 0.000 0.517 353 G N 3.189 112.139 108.800 0.250 0.000 2.148 353 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.254 353 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.254 353 G C 0.072 175.063 174.900 0.151 0.000 0.981 353 G CA 0.770 45.978 45.100 0.179 0.000 0.670 353 G HN 0.800 nan 8.290 nan 0.000 0.528 354 Q N -2.005 117.892 119.800 0.162 0.000 2.738 354 Q HA 0.790 5.129 4.340 -0.001 0.000 0.301 354 Q C -0.186 175.877 176.000 0.104 0.000 0.901 354 Q CA -0.457 55.424 55.803 0.131 0.000 0.756 354 Q CB 0.492 29.308 28.738 0.130 0.000 1.463 354 Q HN 1.407 nan 8.270 nan 0.000 0.432 355 A N 0.984 123.840 122.820 0.060 0.000 2.249 355 A HA 0.694 5.013 4.320 -0.001 0.000 0.281 355 A C 0.225 177.642 177.584 -0.278 0.000 1.127 355 A CA 0.042 52.063 52.037 -0.028 0.000 0.833 355 A CB 0.320 19.349 19.000 0.048 0.000 1.140 355 A HN 0.858 nan 8.150 nan 0.000 0.502 356 S N -0.285 115.112 115.700 -0.505 0.000 2.626 356 S HA 0.363 4.832 4.470 -0.001 0.000 0.257 356 S C -0.020 174.304 174.600 -0.459 0.000 1.288 356 S CA 0.051 57.599 58.200 -1.087 0.000 0.980 356 S CB 0.230 62.978 63.200 -0.753 0.000 0.975 356 S HN 0.734 nan 8.310 nan 0.000 0.577 357 K N -0.528 119.644 120.400 -0.380 0.000 3.193 357 K HA -0.203 4.117 4.320 -0.001 0.000 0.294 357 K C 0.912 177.256 176.600 -0.426 0.000 1.185 357 K CA 1.085 57.255 56.287 -0.194 0.000 0.866 357 K CB -2.518 29.965 32.500 -0.028 0.000 1.227 357 K HN 1.899 nan 8.250 nan 0.000 0.467 358 G N -0.755 107.833 108.800 -0.354 0.000 2.141 358 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.231 358 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.231 358 G C -0.148 174.466 174.900 -0.477 0.000 0.984 358 G CA 0.091 44.952 45.100 -0.399 0.000 0.660 358 G HN 0.176 nan 8.290 nan 0.000 0.525 359 F N 0.825 120.760 119.950 -0.025 0.000 2.458 359 F HA 0.730 5.256 4.527 -0.001 0.000 0.330 359 F C 0.760 176.561 175.800 0.002 0.000 1.082 359 F CA -0.851 57.143 58.000 -0.011 0.000 0.995 359 F CB 1.503 40.490 39.000 -0.021 0.000 1.170 359 F HN -0.118 nan 8.300 nan 0.000 0.478 360 K N 1.526 122.069 120.400 0.238 0.000 2.258 360 K HA 0.598 4.917 4.320 -0.001 0.000 0.236 360 K C -0.958 175.720 176.600 0.130 0.000 1.008 360 K CA -1.061 55.316 56.287 0.150 0.000 0.869 360 K CB 1.821 34.391 32.500 0.117 0.000 1.171 360 K HN 0.447 nan 8.250 nan 0.000 0.447 361 L N 1.678 122.959 121.223 0.098 0.000 2.455 361 L HA 0.092 4.432 4.340 -0.001 0.000 0.272 361 L C 1.105 178.013 176.870 0.063 0.000 1.174 361 L CA -0.165 54.721 54.840 0.076 0.000 0.869 361 L CB 0.284 42.387 42.059 0.075 0.000 1.130 361 L HN 0.744 nan 8.230 nan 0.000 0.474 362 G N 0.000 108.826 108.800 0.044 0.000 5.446 362 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 362 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 362 G CA 0.000 45.120 45.100 0.034 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925