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 2iga_1_A 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 0.000 176.591 176.600 -0.015 0.000 1.382 4 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 4 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 5 I N 5.968 126.534 120.570 -0.007 0.000 2.396 5 I HA 0.224 4.382 4.170 -0.019 0.000 0.289 5 I C -1.802 174.310 176.117 -0.008 0.000 1.056 5 I CA -1.512 59.774 61.300 -0.022 0.000 1.365 5 I CB 0.573 38.556 38.000 -0.029 0.000 1.407 5 I HN 0.228 nan 8.210 nan 0.000 0.509 6 P HA 0.005 nan 4.420 nan 0.000 0.269 6 P C -0.811 176.458 177.300 -0.052 0.000 1.215 6 P CA -0.510 62.565 63.100 -0.042 0.000 0.780 6 P CB 0.738 32.400 31.700 -0.063 0.000 0.898 7 K N 3.409 123.786 120.400 -0.038 0.000 2.310 7 K HA 0.255 4.563 4.320 -0.019 0.000 0.290 7 K C -2.070 174.469 176.600 -0.102 0.000 1.077 7 K CA -1.669 54.593 56.287 -0.042 0.000 0.922 7 K CB -0.350 32.151 32.500 0.001 0.000 1.057 7 K HN 0.288 nan 8.250 nan 0.000 0.479 8 P HA -0.086 nan 4.420 nan 0.000 0.267 8 P C 0.673 177.900 177.300 -0.120 0.000 1.200 8 P CA -0.391 62.545 63.100 -0.272 0.000 0.772 8 P CB 0.794 32.101 31.700 -0.656 0.000 0.855 9 V N 1.527 121.385 119.914 -0.093 0.000 2.358 9 V HA -0.163 3.946 4.120 -0.019 0.000 0.246 9 V C 1.252 177.338 176.094 -0.014 0.000 1.047 9 V CA 1.829 64.104 62.300 -0.041 0.000 1.035 9 V CB -1.189 30.612 31.823 -0.036 0.000 0.658 9 V HN 0.711 nan 8.190 nan 0.000 0.452 10 A N 2.410 125.216 122.820 -0.023 0.000 2.546 10 A HA 0.260 4.568 4.320 -0.019 0.000 0.243 10 A C -1.856 175.816 177.584 0.146 0.000 1.063 10 A CA -0.714 51.347 52.037 0.040 0.000 0.757 10 A CB -0.624 18.397 19.000 0.035 0.000 0.991 10 A HN 0.358 nan 8.150 nan 0.000 0.503 11 P HA 0.210 nan 4.420 nan 0.000 0.265 11 P C 0.098 177.424 177.300 0.044 0.000 1.193 11 P CA 0.307 63.452 63.100 0.075 0.000 0.765 11 P CB 0.541 32.245 31.700 0.007 0.000 0.823 12 A N 6.072 128.807 122.820 -0.142 0.000 2.520 12 A HA 0.299 4.608 4.320 -0.019 0.000 0.235 12 A C -1.805 175.541 177.584 -0.396 0.000 1.065 12 A CA -0.887 50.779 52.037 -0.619 0.000 0.764 12 A CB -1.311 17.356 19.000 -0.555 0.000 1.002 12 A HN 0.457 nan 8.150 nan 0.000 0.502 13 P HA 0.084 nan 4.420 nan 0.000 0.275 13 P C -0.751 176.404 177.300 -0.242 0.000 1.227 13 P CA -0.265 62.663 63.100 -0.288 0.000 0.781 13 P CB 0.567 32.069 31.700 -0.331 0.000 0.906 14 D N 3.056 123.358 120.400 -0.162 0.000 2.357 14 D HA 0.089 4.718 4.640 -0.019 0.000 0.265 14 D C -0.060 176.169 176.300 -0.119 0.000 1.334 14 D CA 0.052 53.965 54.000 -0.144 0.000 0.984 14 D CB -0.627 40.112 40.800 -0.101 0.000 1.077 14 D HN 0.212 nan 8.370 nan 0.000 0.514 15 I N 4.552 125.014 120.570 -0.180 0.000 2.441 15 I HA 0.021 4.179 4.170 -0.019 0.000 0.287 15 I C 1.666 177.699 176.117 -0.139 0.000 1.049 15 I CA -0.565 60.653 61.300 -0.137 0.000 1.381 15 I CB 1.463 39.318 38.000 -0.242 0.000 1.409 15 I HN 0.296 nan 8.210 nan 0.000 0.523 16 L N 5.960 127.153 121.223 -0.050 0.000 2.102 16 L HA 0.149 4.477 4.340 -0.019 0.000 0.202 16 L C 0.646 177.503 176.870 -0.022 0.000 1.076 16 L CA 0.760 55.582 54.840 -0.029 0.000 0.761 16 L CB -0.152 41.913 42.059 0.011 0.000 0.921 16 L HN 0.714 nan 8.230 nan 0.000 0.444 17 R N -1.752 118.762 120.500 0.023 0.000 3.033 17 R HA 0.234 4.562 4.340 -0.019 0.000 0.284 17 R C -0.877 175.504 176.300 0.136 0.000 0.997 17 R CA -0.827 55.306 56.100 0.056 0.000 0.851 17 R CB -0.033 30.264 30.300 -0.004 0.000 1.297 17 R HN 0.028 nan 8.270 nan 0.000 0.518 18 C N -0.011 119.308 119.300 0.031 0.000 2.679 18 C HA 0.760 5.209 4.460 -0.019 0.000 0.417 18 C C 1.264 176.080 174.990 -0.290 0.000 1.302 18 C CA 0.387 59.192 59.018 -0.355 0.000 1.973 18 C CB 0.281 27.431 27.740 -0.983 0.000 2.715 18 C HN 0.953 nan 8.230 nan 0.000 0.628 19 A N 2.238 124.934 122.820 -0.208 0.000 1.853 19 A HA 0.585 4.894 4.320 -0.019 0.000 0.204 19 A C 0.173 177.837 177.584 0.134 0.000 1.724 19 A CA 0.584 52.618 52.037 -0.005 0.000 1.105 19 A CB 0.076 19.164 19.000 0.146 0.000 1.101 19 A HN 1.683 nan 8.150 nan 0.000 0.495 20 Y N -2.629 117.710 120.300 0.064 0.000 2.624 20 Y HA 0.754 5.293 4.550 -0.018 0.000 0.334 20 Y C -0.787 175.191 175.900 0.130 0.000 1.155 20 Y CA -1.144 57.020 58.100 0.107 0.000 1.046 20 Y CB 0.608 39.148 38.460 0.135 0.000 1.316 20 Y HN 0.429 nan 8.280 nan 0.000 0.457 21 A N 2.005 124.954 122.820 0.216 0.000 2.355 21 A HA 0.630 4.938 4.320 -0.019 0.000 0.324 21 A C -1.200 176.450 177.584 0.110 0.000 1.117 21 A CA -0.820 51.183 52.037 -0.057 0.000 0.785 21 A CB 1.540 20.492 19.000 -0.081 0.000 1.254 21 A HN 0.813 nan 8.150 nan 0.000 0.453 22 E N 2.073 122.256 120.200 -0.029 0.000 2.113 22 E HA 0.539 4.878 4.350 -0.019 0.000 0.273 22 E C -1.519 175.001 176.600 -0.133 0.000 0.924 22 E CA -0.286 56.095 56.400 -0.031 0.000 0.764 22 E CB 0.619 30.333 29.700 0.023 0.000 1.104 22 E HN 0.607 nan 8.360 nan 0.000 0.406 23 L N 4.471 125.598 121.223 -0.160 0.000 2.307 23 L HA 0.419 4.748 4.340 -0.019 0.000 0.284 23 L C -0.399 176.413 176.870 -0.095 0.000 1.023 23 L CA -1.180 53.536 54.840 -0.207 0.000 0.810 23 L CB 1.863 43.729 42.059 -0.322 0.000 1.231 23 L HN 0.359 nan 8.230 nan 0.000 0.423 24 V N 3.996 123.893 119.914 -0.029 0.000 2.530 24 V HA 0.302 4.410 4.120 -0.019 0.000 0.282 24 V C 0.189 176.365 176.094 0.136 0.000 1.048 24 V CA -0.398 61.922 62.300 0.033 0.000 0.997 24 V CB 1.497 33.334 31.823 0.024 0.000 0.987 24 V HN 0.548 nan 8.190 nan 0.000 0.477 25 V N 2.012 121.976 119.914 0.083 0.000 3.001 25 V HA 0.675 4.784 4.120 -0.019 0.000 0.314 25 V C 0.629 176.743 176.094 0.033 0.000 1.099 25 V CA 0.189 62.541 62.300 0.087 0.000 0.989 25 V CB 1.788 33.675 31.823 0.107 0.000 1.040 25 V HN 0.833 nan 8.190 nan 0.000 0.434 26 T N -2.339 112.220 114.554 0.008 0.000 3.040 26 T HA 0.176 4.514 4.350 -0.019 0.000 0.252 26 T C 0.385 175.084 174.700 -0.002 0.000 1.064 26 T CA 1.079 63.175 62.100 -0.006 0.000 1.110 26 T CB -0.024 68.828 68.868 -0.026 0.000 0.921 26 T HN 0.827 nan 8.240 nan 0.000 0.480 27 D N 0.510 120.911 120.400 0.003 0.000 2.469 27 D HA 0.260 4.889 4.640 -0.019 0.000 0.251 27 D C 0.569 176.884 176.300 0.025 0.000 1.173 27 D CA -0.663 53.342 54.000 0.008 0.000 0.882 27 D CB 1.751 42.550 40.800 -0.001 0.000 1.129 27 D HN 0.058 nan 8.370 nan 0.000 0.549 28 L N 4.558 125.797 121.223 0.026 0.000 2.141 28 L HA 0.071 4.400 4.340 -0.019 0.000 0.209 28 L C 2.072 178.969 176.870 0.046 0.000 1.094 28 L CA 2.030 56.893 54.840 0.037 0.000 0.763 28 L CB -0.341 41.734 42.059 0.026 0.000 0.908 28 L HN 0.520 nan 8.230 nan 0.000 0.437 29 A N -0.822 122.018 122.820 0.033 0.000 1.898 29 A HA -0.206 4.103 4.320 -0.019 0.000 0.216 29 A C 2.376 179.987 177.584 0.044 0.000 1.181 29 A CA 1.755 53.812 52.037 0.032 0.000 0.620 29 A CB -0.426 18.585 19.000 0.019 0.000 0.819 29 A HN 0.431 nan 8.150 nan 0.000 0.442 30 K N -0.173 120.251 120.400 0.040 0.000 2.057 30 K HA -0.060 4.248 4.320 -0.019 0.000 0.206 30 K C 2.373 179.018 176.600 0.075 0.000 1.050 30 K CA 1.423 57.734 56.287 0.039 0.000 0.935 30 K CB -0.151 32.356 32.500 0.012 0.000 0.715 30 K HN 0.454 nan 8.250 nan 0.000 0.439 31 S N 0.780 116.541 115.700 0.103 0.000 2.368 31 S HA -0.134 4.324 4.470 -0.019 0.000 0.225 31 S C 1.857 176.625 174.600 0.281 0.000 1.030 31 S CA 0.954 59.282 58.200 0.212 0.000 0.999 31 S CB -0.173 63.168 63.200 0.236 0.000 0.844 31 S HN 0.295 nan 8.310 nan 0.000 0.459 32 R N 1.408 122.011 120.500 0.173 0.000 2.096 32 R HA -0.157 4.171 4.340 -0.019 0.000 0.240 32 R C 2.097 178.464 176.300 0.111 0.000 1.139 32 R CA 1.806 57.988 56.100 0.138 0.000 0.952 32 R CB -0.523 29.819 30.300 0.070 0.000 0.854 32 R HN 0.408 nan 8.270 nan 0.000 0.436 33 N N -0.819 117.932 118.700 0.084 0.000 2.073 33 N HA -0.268 4.461 4.740 -0.019 0.000 0.199 33 N C 1.550 177.085 175.510 0.041 0.000 1.023 33 N CA 2.345 55.427 53.050 0.053 0.000 0.880 33 N CB -0.262 38.261 38.487 0.061 0.000 1.052 33 N HN 0.182 nan 8.380 nan 0.000 0.449 34 F N -0.265 119.630 119.950 -0.093 0.000 2.074 34 F HA -0.103 4.413 4.527 -0.019 0.000 0.293 34 F C 1.688 177.333 175.800 -0.259 0.000 1.116 34 F CA 1.335 59.203 58.000 -0.220 0.000 1.212 34 F CB -0.529 38.255 39.000 -0.360 0.000 0.998 34 F HN 0.102 nan 8.300 nan 0.000 0.471 35 Y N -0.557 119.792 120.300 0.081 0.000 2.263 35 Y HA -0.114 4.424 4.550 -0.020 0.000 0.292 35 Y C 2.303 178.099 175.900 -0.174 0.000 1.130 35 Y CA 1.459 59.514 58.100 -0.075 0.000 1.179 35 Y CB -0.821 37.664 38.460 0.042 0.000 0.998 35 Y HN -0.067 nan 8.280 nan 0.000 0.532 36 V N -0.680 119.245 119.914 0.018 0.000 2.403 36 V HA -0.138 3.970 4.120 -0.019 0.000 0.239 36 V C 1.723 177.745 176.094 -0.121 0.000 1.041 36 V CA 1.597 63.857 62.300 -0.066 0.000 1.051 36 V CB -0.406 31.400 31.823 -0.027 0.000 0.704 36 V HN 0.222 nan 8.190 nan 0.000 0.472 37 D N 0.430 120.773 120.400 -0.095 0.000 2.097 37 D HA -0.101 4.528 4.640 -0.019 0.000 0.197 37 D C 2.129 178.338 176.300 -0.152 0.000 0.984 37 D CA 1.374 55.312 54.000 -0.102 0.000 0.826 37 D CB -0.076 40.687 40.800 -0.061 0.000 0.973 37 D HN 0.300 nan 8.370 nan 0.000 0.460 38 V N 0.824 120.606 119.914 -0.219 0.000 2.346 38 V HA -0.089 4.019 4.120 -0.019 0.000 0.244 38 V C 2.477 178.372 176.094 -0.332 0.000 1.037 38 V CA 0.981 63.108 62.300 -0.288 0.000 1.029 38 V CB -0.218 31.362 31.823 -0.406 0.000 0.663 38 V HN 0.130 nan 8.190 nan 0.000 0.454 39 L N -0.023 120.958 121.223 -0.402 0.000 2.416 39 L HA 0.351 4.679 4.340 -0.019 0.000 0.216 39 L C 1.739 178.431 176.870 -0.297 0.000 1.098 39 L CA 0.910 55.524 54.840 -0.376 0.000 0.840 39 L CB -0.208 41.583 42.059 -0.446 0.000 0.981 39 L HN 0.583 nan 8.230 nan 0.000 0.462 40 G N 1.023 109.657 108.800 -0.276 0.000 2.137 40 G HA2 -0.263 3.685 3.960 -0.019 0.000 0.237 40 G HA3 -0.263 3.685 3.960 -0.019 0.000 0.237 40 G C 0.221 174.856 174.900 -0.440 0.000 1.002 40 G CA -0.215 44.695 45.100 -0.317 0.000 0.702 40 G HN 0.184 nan 8.290 nan 0.000 0.515 41 L N 1.104 122.136 121.223 -0.318 0.000 2.483 41 L HA 0.270 4.599 4.340 -0.019 0.000 0.275 41 L C 0.998 177.676 176.870 -0.320 0.000 1.220 41 L CA -0.324 54.357 54.840 -0.264 0.000 0.833 41 L CB 0.343 42.308 42.059 -0.158 0.000 1.102 41 L HN 0.225 nan 8.230 nan 0.000 0.490 42 H N 1.765 120.835 119.070 -0.001 0.000 2.467 42 H HA 0.239 4.784 4.556 -0.019 0.000 0.326 42 H C -0.600 174.733 175.328 0.009 0.000 1.094 42 H CA -0.750 55.308 56.048 0.017 0.000 1.253 42 H CB 1.665 31.452 29.762 0.042 0.000 1.439 42 H HN 0.225 nan 8.280 nan 0.000 0.479 43 V N 3.381 123.348 119.914 0.088 0.000 2.427 43 V HA -0.044 4.065 4.120 -0.019 0.000 0.268 43 V C 1.079 177.205 176.094 0.053 0.000 1.046 43 V CA 0.159 62.493 62.300 0.057 0.000 0.970 43 V CB 1.072 32.911 31.823 0.026 0.000 1.001 43 V HN 0.838 nan 8.190 nan 0.000 0.476 44 S N 3.259 118.979 115.700 0.034 0.000 2.425 44 S HA 0.119 4.578 4.470 -0.019 0.000 0.225 44 S C -0.032 174.617 174.600 0.081 0.000 1.024 44 S CA 0.699 58.867 58.200 -0.053 0.000 0.951 44 S CB 0.042 63.019 63.200 -0.372 0.000 0.796 44 S HN 0.748 nan 8.310 nan 0.000 0.498 45 Y N 0.949 121.251 120.300 0.002 0.000 2.565 45 Y HA 0.442 4.981 4.550 -0.019 0.000 0.330 45 Y C -1.707 174.261 175.900 0.113 0.000 1.150 45 Y CA -1.052 57.057 58.100 0.015 0.000 1.055 45 Y CB 0.977 39.360 38.460 -0.128 0.000 1.337 45 Y HN 0.172 nan 8.280 nan 0.000 0.457 46 E N 3.009 122.837 120.200 -0.620 0.000 2.392 46 E HA 0.609 4.947 4.350 -0.019 0.000 0.279 46 E C -1.970 174.373 176.600 -0.428 0.000 0.964 46 E CA -0.857 55.373 56.400 -0.284 0.000 0.777 46 E CB 3.050 32.694 29.700 -0.093 0.000 1.249 46 E HN 0.536 nan 8.360 nan 0.000 0.449 47 D N 0.355 120.700 120.400 -0.092 0.000 3.225 47 D HA 0.163 4.792 4.640 -0.019 0.000 0.294 47 D C 0.398 176.704 176.300 0.010 0.000 1.306 47 D CA -0.559 53.418 54.000 -0.039 0.000 1.019 47 D CB 0.102 40.943 40.800 0.068 0.000 1.344 47 D HN 0.365 nan 8.370 nan 0.000 0.615 48 E N -0.659 119.556 120.200 0.026 0.000 2.435 48 E HA 0.044 4.383 4.350 -0.019 0.000 0.195 48 E C 0.468 177.088 176.600 0.034 0.000 1.029 48 E CA 0.458 56.872 56.400 0.023 0.000 0.865 48 E CB -0.087 29.625 29.700 0.019 0.000 0.833 48 E HN 0.335 nan 8.360 nan 0.000 0.510 49 N N 0.297 119.030 118.700 0.056 0.000 2.348 49 N HA 0.062 4.790 4.740 -0.019 0.000 0.183 49 N C 0.082 175.620 175.510 0.047 0.000 1.094 49 N CA 0.311 53.392 53.050 0.051 0.000 0.885 49 N CB 0.997 39.521 38.487 0.061 0.000 1.065 49 N HN 0.130 nan 8.380 nan 0.000 0.472 50 Q N 0.199 120.048 119.800 0.082 0.000 2.340 50 Q HA 0.518 4.846 4.340 -0.019 0.000 0.276 50 Q C -1.248 174.811 176.000 0.098 0.000 1.048 50 Q CA -0.392 55.444 55.803 0.054 0.000 0.832 50 Q CB 3.006 31.837 28.738 0.155 0.000 1.373 50 Q HN 0.018 nan 8.270 nan 0.000 0.409 51 I N 1.885 122.441 120.570 -0.024 0.000 2.436 51 I HA 0.392 4.550 4.170 -0.019 0.000 0.289 51 I C -1.302 174.766 176.117 -0.081 0.000 1.010 51 I CA -0.760 60.560 61.300 0.033 0.000 1.098 51 I CB 1.272 39.274 38.000 0.003 0.000 1.266 51 I HN 0.530 nan 8.210 nan 0.000 0.434 52 Y N 6.513 126.799 120.300 -0.024 0.000 2.328 52 Y HA 0.632 5.171 4.550 -0.018 0.000 0.337 52 Y C -0.382 175.484 175.900 -0.056 0.000 0.966 52 Y CA -0.719 57.328 58.100 -0.088 0.000 1.136 52 Y CB 1.507 39.951 38.460 -0.026 0.000 1.170 52 Y HN 0.289 nan 8.280 nan 0.000 0.470 53 L N 5.007 126.267 121.223 0.061 0.000 2.362 53 L HA 0.719 5.048 4.340 -0.019 0.000 0.271 53 L C -0.530 176.408 176.870 0.114 0.000 1.002 53 L CA -1.075 53.801 54.840 0.062 0.000 0.818 53 L CB 2.289 44.347 42.059 -0.002 0.000 1.298 53 L HN 0.619 nan 8.230 nan 0.000 0.420 54 R N 0.341 120.911 120.500 0.118 0.000 2.854 54 R HA 0.757 5.085 4.340 -0.019 0.000 0.271 54 R C -0.586 175.830 176.300 0.194 0.000 0.994 54 R CA -0.688 55.496 56.100 0.140 0.000 0.945 54 R CB 1.818 32.159 30.300 0.068 0.000 1.194 54 R HN 0.648 nan 8.270 nan 0.000 0.476 55 S N 0.717 116.542 115.700 0.209 0.000 2.655 55 S HA 0.124 4.583 4.470 -0.019 0.000 0.265 55 S C 0.682 175.424 174.600 0.236 0.000 1.240 55 S CA -0.750 57.600 58.200 0.250 0.000 0.986 55 S CB 0.412 63.783 63.200 0.286 0.000 0.985 55 S HN 0.618 nan 8.310 nan 0.000 0.562 56 F N 1.173 121.173 119.950 0.083 0.000 2.161 56 F HA -0.004 4.511 4.527 -0.019 0.000 0.300 56 F C 2.095 177.909 175.800 0.023 0.000 1.089 56 F CA 1.740 59.732 58.000 -0.013 0.000 1.282 56 F CB -0.258 38.784 39.000 0.070 0.000 1.010 56 F HN 0.752 nan 8.300 nan 0.000 0.485 57 E N -0.498 119.771 120.200 0.114 0.000 2.481 57 E HA -0.011 4.328 4.350 -0.019 0.000 0.198 57 E C 0.077 176.702 176.600 0.043 0.000 1.027 57 E CA -0.157 56.274 56.400 0.053 0.000 0.900 57 E CB 0.128 29.915 29.700 0.145 0.000 0.993 57 E HN 0.177 nan 8.360 nan 0.000 0.482 58 E N 0.503 120.727 120.200 0.040 0.000 2.338 58 E HA 0.018 4.356 4.350 -0.019 0.000 0.272 58 E C 0.116 176.736 176.600 0.034 0.000 1.029 58 E CA -0.208 56.208 56.400 0.026 0.000 0.872 58 E CB 0.406 30.108 29.700 0.004 0.000 1.015 58 E HN 0.127 nan 8.360 nan 0.000 0.417 59 F N 4.827 124.708 119.950 -0.115 0.000 2.694 59 F HA 0.294 4.810 4.527 -0.019 0.000 0.292 59 F C 0.633 176.327 175.800 -0.177 0.000 1.121 59 F CA -0.596 57.307 58.000 -0.162 0.000 1.352 59 F CB -0.651 38.204 39.000 -0.241 0.000 1.107 59 F HN 0.382 nan 8.300 nan 0.000 0.597 60 I N -0.573 119.423 120.570 -0.956 0.000 3.194 60 I HA 0.054 4.212 4.170 -0.019 0.000 0.283 60 I C 2.157 178.136 176.117 -0.230 0.000 1.199 60 I CA -0.239 60.715 61.300 -0.576 0.000 1.328 60 I CB 0.180 37.861 38.000 -0.532 0.000 1.404 60 I HN 0.177 nan 8.210 nan 0.000 0.618 61 H N 2.438 121.370 119.070 -0.231 0.000 2.390 61 H HA -0.147 4.398 4.556 -0.019 0.000 0.298 61 H C -0.142 175.199 175.328 0.021 0.000 1.106 61 H CA 2.042 58.033 56.048 -0.095 0.000 1.297 61 H CB 0.143 29.874 29.762 -0.051 0.000 1.375 61 H HN 0.830 nan 8.280 nan 0.000 0.509 62 H N -3.263 115.766 119.070 -0.068 0.000 3.005 62 H HA 0.101 4.645 4.556 -0.020 0.000 0.311 62 H C -0.866 174.482 175.328 0.033 0.000 1.366 62 H CA -0.517 55.502 56.048 -0.049 0.000 1.210 62 H CB 0.324 30.093 29.762 0.012 0.000 1.894 62 H HN 0.046 nan 8.280 nan 0.000 0.520 63 N N -0.113 118.741 118.700 0.256 0.000 2.227 63 N HA 0.204 4.932 4.740 -0.019 0.000 0.196 63 N C -0.688 175.055 175.510 0.389 0.000 1.142 63 N CA 0.028 53.252 53.050 0.289 0.000 0.887 63 N CB 1.070 39.738 38.487 0.302 0.000 1.022 63 N HN 0.267 nan 8.380 nan 0.000 0.500 64 L N 0.855 122.281 121.223 0.339 0.000 2.543 64 L HA 0.450 4.778 4.340 -0.019 0.000 0.265 64 L C -1.795 175.036 176.870 -0.066 0.000 0.945 64 L CA -0.751 54.197 54.840 0.180 0.000 0.869 64 L CB 1.931 44.068 42.059 0.129 0.000 1.294 64 L HN -0.294 nan 8.230 nan 0.000 0.405 65 V N 5.733 125.539 119.914 -0.180 0.000 2.409 65 V HA 0.498 4.607 4.120 -0.019 0.000 0.291 65 V C -0.205 175.690 176.094 -0.331 0.000 1.020 65 V CA -0.570 61.442 62.300 -0.480 0.000 0.848 65 V CB 1.537 32.964 31.823 -0.660 0.000 0.990 65 V HN 0.568 nan 8.190 nan 0.000 0.430 66 L N 4.301 125.332 121.223 -0.321 0.000 2.264 66 L HA 0.577 4.905 4.340 -0.019 0.000 0.289 66 L C 0.157 176.928 176.870 -0.165 0.000 1.044 66 L CA -0.031 54.690 54.840 -0.199 0.000 0.807 66 L CB 1.364 43.341 42.059 -0.137 0.000 1.192 66 L HN 0.561 nan 8.230 nan 0.000 0.425 67 T N 2.958 117.446 114.554 -0.110 0.000 2.786 67 T HA 0.188 4.527 4.350 -0.019 0.000 0.283 67 T C -0.117 174.568 174.700 -0.024 0.000 0.992 67 T CA -0.627 61.428 62.100 -0.075 0.000 0.954 67 T CB 1.441 70.263 68.868 -0.076 0.000 0.934 67 T HN 0.418 nan 8.240 nan 0.000 0.440 68 K N 2.453 122.849 120.400 -0.008 0.000 2.451 68 K HA 0.447 4.756 4.320 -0.019 0.000 0.280 68 K C 0.241 176.844 176.600 0.005 0.000 1.020 68 K CA 0.038 56.328 56.287 0.006 0.000 1.008 68 K CB 0.096 32.603 32.500 0.011 0.000 0.917 68 K HN 0.837 nan 8.250 nan 0.000 0.478 69 G N 3.484 112.288 108.800 0.007 0.000 2.608 69 G HA2 0.277 4.226 3.960 -0.019 0.000 0.291 69 G HA3 0.277 4.226 3.960 -0.019 0.000 0.291 69 G C -2.449 172.451 174.900 0.001 0.000 1.425 69 G CA -0.918 44.184 45.100 0.004 0.000 0.787 69 G HN 0.440 nan 8.290 nan 0.000 0.484 70 P HA 0.063 nan 4.420 nan 0.000 0.217 70 P C 0.391 177.683 177.300 -0.013 0.000 1.154 70 P CA 0.732 63.827 63.100 -0.008 0.000 0.841 70 P CB 0.438 32.133 31.700 -0.009 0.000 0.788 71 V N 1.015 120.922 119.914 -0.011 0.000 2.350 71 V HA 0.510 4.619 4.120 -0.019 0.000 0.285 71 V C 0.313 176.406 176.094 -0.001 0.000 1.014 71 V CA -1.483 60.807 62.300 -0.016 0.000 0.831 71 V CB 0.815 32.626 31.823 -0.020 0.000 1.000 71 V HN 0.131 nan 8.190 nan 0.000 0.433 72 A N 4.272 127.086 122.820 -0.010 0.000 2.561 72 A HA 0.616 4.925 4.320 -0.019 0.000 0.251 72 A C 0.578 178.228 177.584 0.109 0.000 1.062 72 A CA 1.027 53.080 52.037 0.026 0.000 0.761 72 A CB -0.193 18.725 19.000 -0.136 0.000 0.986 72 A HN 1.781 nan 8.150 nan 0.000 0.510 73 A N 1.988 124.932 122.820 0.207 0.000 2.540 73 A HA 0.580 4.888 4.320 -0.019 0.000 0.291 73 A C -1.023 176.568 177.584 0.012 0.000 1.083 73 A CA -0.607 51.512 52.037 0.136 0.000 0.650 73 A CB 0.287 19.300 19.000 0.021 0.000 1.292 73 A HN 1.857 nan 8.150 nan 0.000 0.435 74 L N 0.669 121.854 121.223 -0.064 0.000 2.313 74 L HA 0.493 4.822 4.340 -0.019 0.000 0.282 74 L C 1.095 177.897 176.870 -0.115 0.000 1.092 74 L CA 0.420 55.177 54.840 -0.138 0.000 0.831 74 L CB 0.529 42.516 42.059 -0.122 0.000 1.159 74 L HN 0.842 nan 8.230 nan 0.000 0.442 75 K N 3.838 124.163 120.400 -0.124 0.000 2.211 75 K HA 0.448 4.756 4.320 -0.019 0.000 0.201 75 K C -0.179 176.334 176.600 -0.145 0.000 1.052 75 K CA 0.695 56.916 56.287 -0.110 0.000 0.973 75 K CB 0.322 32.773 32.500 -0.082 0.000 0.766 75 K HN 0.775 nan 8.250 nan 0.000 0.466 76 A N 1.006 123.711 122.820 -0.192 0.000 2.583 76 A HA 0.380 4.688 4.320 -0.019 0.000 0.298 76 A C -1.398 175.929 177.584 -0.428 0.000 1.055 76 A CA -0.939 50.942 52.037 -0.261 0.000 0.714 76 A CB 0.756 19.602 19.000 -0.257 0.000 1.277 76 A HN 0.181 nan 8.150 nan 0.000 0.406 77 M N 1.746 121.013 119.600 -0.555 0.000 2.114 77 M HA 0.762 5.231 4.480 -0.019 0.000 0.332 77 M C -0.111 175.569 176.300 -1.033 0.000 1.014 77 M CA -0.505 54.154 55.300 -1.068 0.000 0.956 77 M CB 1.575 33.317 32.600 -1.430 0.000 1.551 77 M HN 1.006 nan 8.290 nan 0.000 0.427 78 A N 3.839 126.040 122.820 -1.033 0.000 2.305 78 A HA 0.881 5.190 4.320 -0.019 0.000 0.322 78 A C -1.362 175.822 177.584 -0.668 0.000 1.187 78 A CA -0.465 51.109 52.037 -0.772 0.000 0.825 78 A CB 0.515 18.956 19.000 -0.933 0.000 1.164 78 A HN 0.801 nan 8.150 nan 0.000 0.498 79 F N 1.063 120.810 119.950 -0.338 0.000 2.482 79 F HA 0.531 5.046 4.527 -0.020 0.000 0.331 79 F C 0.727 176.315 175.800 -0.354 0.000 1.115 79 F CA -0.464 57.385 58.000 -0.252 0.000 0.955 79 F CB 1.810 40.662 39.000 -0.248 0.000 1.136 79 F HN 0.632 nan 8.300 nan 0.000 0.452 80 R N 2.379 122.720 120.500 -0.265 0.000 2.441 80 R HA 0.648 4.976 4.340 -0.019 0.000 0.284 80 R C -0.810 175.389 176.300 -0.169 0.000 1.070 80 R CA -0.511 55.230 56.100 -0.599 0.000 1.047 80 R CB 1.054 31.026 30.300 -0.547 0.000 1.016 80 R HN 0.638 nan 8.270 nan 0.000 0.477 81 V N 1.420 121.277 119.914 -0.094 0.000 3.093 81 V HA 0.448 4.557 4.120 -0.019 0.000 0.320 81 V C 1.061 177.260 176.094 0.175 0.000 1.093 81 V CA -0.806 61.538 62.300 0.073 0.000 1.016 81 V CB 1.798 33.690 31.823 0.115 0.000 1.096 81 V HN 0.912 nan 8.190 nan 0.000 0.452 82 R N 0.452 121.006 120.500 0.090 0.000 2.119 82 R HA 0.123 4.451 4.340 -0.019 0.000 0.222 82 R C 0.800 177.061 176.300 -0.063 0.000 1.088 82 R CA 1.400 57.552 56.100 0.085 0.000 0.984 82 R CB 0.065 30.367 30.300 0.003 0.000 0.884 82 R HN 1.047 nan 8.270 nan 0.000 0.447 83 T N -4.668 109.759 114.554 -0.211 0.000 2.864 83 T HA 0.374 4.713 4.350 -0.019 0.000 0.299 83 T C -2.412 172.034 174.700 -0.424 0.000 1.166 83 T CA -1.968 59.779 62.100 -0.589 0.000 1.007 83 T CB 2.170 70.835 68.868 -0.338 0.000 1.219 83 T HN -0.263 nan 8.240 nan 0.000 0.506 84 P HA -0.170 nan 4.420 nan 0.000 0.216 84 P C 1.362 178.648 177.300 -0.023 0.000 1.154 84 P CA 1.777 64.824 63.100 -0.088 0.000 0.865 84 P CB -0.000 31.660 31.700 -0.067 0.000 0.789 85 E N -0.647 119.511 120.200 -0.069 0.000 2.268 85 E HA -0.187 4.151 4.350 -0.019 0.000 0.195 85 E C 1.316 177.904 176.600 -0.020 0.000 0.995 85 E CA 1.038 57.419 56.400 -0.031 0.000 0.836 85 E CB -0.959 28.714 29.700 -0.044 0.000 0.763 85 E HN 0.221 nan 8.360 nan 0.000 0.491 86 D N 0.854 121.234 120.400 -0.034 0.000 2.263 86 D HA -0.112 4.516 4.640 -0.019 0.000 0.208 86 D C 1.937 178.245 176.300 0.013 0.000 0.971 86 D CA 1.111 55.094 54.000 -0.027 0.000 0.867 86 D CB 0.286 41.066 40.800 -0.033 0.000 0.929 86 D HN 0.207 nan 8.370 nan 0.000 0.492 87 V N 1.282 121.243 119.914 0.078 0.000 2.453 87 V HA -0.170 3.939 4.120 -0.019 0.000 0.247 87 V C 1.945 178.098 176.094 0.098 0.000 1.048 87 V CA 1.325 63.706 62.300 0.134 0.000 1.049 87 V CB -0.295 31.654 31.823 0.209 0.000 0.672 87 V HN -0.011 nan 8.190 nan 0.000 0.457 88 D N 0.590 121.032 120.400 0.070 0.000 2.097 88 D HA -0.151 4.477 4.640 -0.019 0.000 0.195 88 D C 2.254 178.583 176.300 0.047 0.000 0.989 88 D CA 1.302 55.338 54.000 0.059 0.000 0.827 88 D CB -0.196 40.627 40.800 0.040 0.000 0.966 88 D HN 0.410 nan 8.370 nan 0.000 0.456 89 K N 0.617 121.027 120.400 0.017 0.000 2.063 89 K HA -0.081 4.227 4.320 -0.019 0.000 0.208 89 K C 2.130 178.735 176.600 0.007 0.000 1.048 89 K CA 1.220 57.508 56.287 0.002 0.000 0.928 89 K CB -0.114 32.359 32.500 -0.045 0.000 0.713 89 K HN 0.036 nan 8.250 nan 0.000 0.442 90 A N 1.509 124.302 122.820 -0.045 0.000 1.877 90 A HA -0.256 4.053 4.320 -0.019 0.000 0.216 90 A C 2.125 179.808 177.584 0.165 0.000 1.186 90 A CA 1.769 53.756 52.037 -0.083 0.000 0.620 90 A CB -0.472 18.358 19.000 -0.283 0.000 0.822 90 A HN 0.407 nan 8.150 nan 0.000 0.443 91 E N -0.291 119.998 120.200 0.149 0.000 2.031 91 E HA -0.110 4.228 4.350 -0.019 0.000 0.193 91 E C 2.216 178.919 176.600 0.171 0.000 0.994 91 E CA 1.039 57.549 56.400 0.183 0.000 0.800 91 E CB -0.282 29.503 29.700 0.142 0.000 0.752 91 E HN 0.516 nan 8.360 nan 0.000 0.447 92 A N 0.322 123.216 122.820 0.124 0.000 1.908 92 A HA -0.237 4.071 4.320 -0.019 0.000 0.218 92 A C 2.076 179.721 177.584 0.102 0.000 1.181 92 A CA 1.686 53.780 52.037 0.094 0.000 0.627 92 A CB -1.079 17.962 19.000 0.069 0.000 0.818 92 A HN 0.575 nan 8.150 nan 0.000 0.445 93 Y N -1.220 119.065 120.300 -0.025 0.000 2.128 93 Y HA -0.286 4.253 4.550 -0.019 0.000 0.284 93 Y C 2.230 178.049 175.900 -0.135 0.000 1.154 93 Y CA 2.317 60.349 58.100 -0.112 0.000 1.149 93 Y CB -0.417 37.920 38.460 -0.205 0.000 0.976 93 Y HN 0.404 nan 8.280 nan 0.000 0.505 94 Y N -0.081 120.322 120.300 0.172 0.000 2.373 94 Y HA -0.201 4.335 4.550 -0.022 0.000 0.293 94 Y C 2.535 178.448 175.900 0.023 0.000 1.129 94 Y CA 1.516 59.680 58.100 0.107 0.000 1.226 94 Y CB -0.394 38.165 38.460 0.164 0.000 1.000 94 Y HN 0.210 nan 8.280 nan 0.000 0.549 95 Q N 0.026 119.913 119.800 0.146 0.000 2.050 95 Q HA -0.258 4.070 4.340 -0.019 0.000 0.202 95 Q C 2.162 178.164 176.000 0.003 0.000 0.980 95 Q CA 1.740 57.587 55.803 0.074 0.000 0.840 95 Q CB -0.179 28.600 28.738 0.069 0.000 0.898 95 Q HN 0.540 nan 8.270 nan 0.000 0.424 96 E N 0.294 120.463 120.200 -0.051 0.000 2.160 96 E HA -0.209 4.129 4.350 -0.019 0.000 0.195 96 E C 1.517 178.035 176.600 -0.137 0.000 0.991 96 E CA 0.622 56.958 56.400 -0.107 0.000 0.810 96 E CB 0.130 29.733 29.700 -0.162 0.000 0.742 96 E HN 0.155 nan 8.360 nan 0.000 0.466 97 L N -0.114 121.007 121.223 -0.170 0.000 2.465 97 L HA 0.091 4.419 4.340 -0.019 0.000 0.224 97 L C 1.619 178.452 176.870 -0.061 0.000 1.145 97 L CA 1.612 56.362 54.840 -0.151 0.000 0.834 97 L CB -0.358 41.586 42.059 -0.191 0.000 0.944 97 L HN 0.395 nan 8.230 nan 0.000 0.451 98 G N -1.905 106.881 108.800 -0.023 0.000 2.136 98 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.242 98 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.242 98 G C 0.422 175.334 174.900 0.020 0.000 0.989 98 G CA 0.197 45.294 45.100 -0.005 0.000 0.682 98 G HN 0.329 nan 8.290 nan 0.000 0.522 99 C N 0.284 119.624 119.300 0.067 0.000 2.405 99 C HA 0.666 5.115 4.460 -0.019 0.000 0.365 99 C C 1.308 176.346 174.990 0.079 0.000 1.233 99 C CA -0.889 58.181 59.018 0.088 0.000 2.230 99 C CB 0.946 28.806 27.740 0.200 0.000 2.443 99 C HN 0.692 nan 8.230 nan 0.000 0.556 100 R N 1.577 122.104 120.500 0.044 0.000 2.623 100 R HA 0.353 4.681 4.340 -0.019 0.000 0.271 100 R C 0.095 176.428 176.300 0.055 0.000 1.043 100 R CA 0.692 56.816 56.100 0.041 0.000 1.083 100 R CB 0.433 30.744 30.300 0.017 0.000 0.974 100 R HN 0.976 nan 8.270 nan 0.000 0.436 101 T N 0.228 114.827 114.554 0.075 0.000 2.903 101 T HA 0.390 4.729 4.350 -0.019 0.000 0.299 101 T C -0.920 173.852 174.700 0.121 0.000 1.093 101 T CA -0.983 61.177 62.100 0.099 0.000 1.002 101 T CB 1.927 70.873 68.868 0.130 0.000 1.127 101 T HN 0.663 nan 8.240 nan 0.000 0.488 102 E N 0.611 120.915 120.200 0.174 0.000 2.263 102 E HA 0.530 4.869 4.350 -0.019 0.000 0.268 102 E C -1.236 175.573 176.600 0.348 0.000 0.884 102 E CA -0.821 55.728 56.400 0.250 0.000 0.766 102 E CB 1.872 31.766 29.700 0.323 0.000 1.196 102 E HN 0.616 nan 8.360 nan 0.000 0.416 103 R N 3.054 123.691 120.500 0.228 0.000 2.445 103 R HA 0.446 4.774 4.340 -0.019 0.000 0.308 103 R C -1.107 175.221 176.300 0.048 0.000 0.961 103 R CA -0.396 55.822 56.100 0.197 0.000 0.862 103 R CB 1.003 31.392 30.300 0.148 0.000 1.144 103 R HN 0.416 nan 8.270 nan 0.000 0.447 104 R N 3.975 124.450 120.500 -0.042 0.000 2.473 104 R HA 0.166 4.494 4.340 -0.019 0.000 0.303 104 R C 0.380 176.626 176.300 -0.090 0.000 1.002 104 R CA -0.659 55.310 56.100 -0.219 0.000 0.884 104 R CB 1.688 31.581 30.300 -0.678 0.000 1.173 104 R HN 0.767 nan 8.270 nan 0.000 0.464 105 K N 0.779 121.151 120.400 -0.047 0.000 2.280 105 K HA -0.107 4.201 4.320 -0.019 0.000 0.202 105 K C -0.026 176.566 176.600 -0.013 0.000 1.047 105 K CA 1.317 57.603 56.287 -0.001 0.000 0.942 105 K CB 0.312 32.815 32.500 0.005 0.000 0.739 105 K HN 0.347 nan 8.250 nan 0.000 0.457 106 D N 0.794 121.156 120.400 -0.064 0.000 2.440 106 D HA 0.180 4.809 4.640 -0.019 0.000 0.216 106 D C 0.441 176.684 176.300 -0.095 0.000 1.150 106 D CA 0.702 54.660 54.000 -0.071 0.000 0.832 106 D CB 0.937 41.690 40.800 -0.080 0.000 0.992 106 D HN 0.456 nan 8.370 nan 0.000 0.502 107 G N 0.334 109.072 108.800 -0.103 0.000 2.795 107 G HA2 -0.277 3.672 3.960 -0.019 0.000 0.664 107 G HA3 -0.277 3.672 3.960 -0.019 0.000 0.664 107 G C 0.110 174.904 174.900 -0.177 0.000 1.381 107 G CA -0.669 44.393 45.100 -0.064 0.000 0.853 107 G HN 0.162 nan 8.290 nan 0.000 0.545 108 F N -0.014 119.949 119.950 0.022 0.000 2.582 108 F HA 0.389 4.905 4.527 -0.018 0.000 0.290 108 F C 1.681 177.493 175.800 0.021 0.000 1.115 108 F CA 1.018 59.037 58.000 0.031 0.000 1.445 108 F CB 0.573 39.608 39.000 0.059 0.000 1.126 108 F HN 0.684 nan 8.300 nan 0.000 0.574 109 V N -2.607 117.418 119.914 0.185 0.000 3.074 109 V HA 0.467 4.575 4.120 -0.019 0.000 0.314 109 V C -0.425 175.687 176.094 0.030 0.000 1.117 109 V CA -1.785 60.593 62.300 0.130 0.000 1.014 109 V CB 1.520 33.402 31.823 0.098 0.000 1.057 109 V HN -0.132 nan 8.190 nan 0.000 0.438 110 K N 0.966 121.356 120.400 -0.018 0.000 2.436 110 K HA 0.454 4.762 4.320 -0.019 0.000 0.275 110 K C 1.148 177.457 176.600 -0.486 0.000 0.999 110 K CA 0.725 56.770 56.287 -0.403 0.000 0.980 110 K CB 0.507 32.509 32.500 -0.829 0.000 0.919 110 K HN 1.624 nan 8.250 nan 0.000 0.484 111 G N 1.478 109.924 108.800 -0.591 0.000 2.195 111 G HA2 -0.199 3.750 3.960 -0.019 0.000 0.246 111 G HA3 -0.199 3.750 3.960 -0.019 0.000 0.246 111 G C 0.061 174.764 174.900 -0.330 0.000 0.984 111 G CA -0.304 44.399 45.100 -0.661 0.000 0.633 111 G HN 0.451 nan 8.290 nan 0.000 0.525 112 I N 1.381 121.789 120.570 -0.269 0.000 2.441 112 I HA 0.619 4.777 4.170 -0.019 0.000 0.295 112 I C 1.304 177.337 176.117 -0.140 0.000 0.994 112 I CA -0.045 61.082 61.300 -0.288 0.000 1.144 112 I CB 0.930 38.708 38.000 -0.370 0.000 1.314 112 I HN 0.119 nan 8.210 nan 0.000 0.445 113 G N 3.419 112.184 108.800 -0.058 0.000 2.829 113 G HA2 0.052 4.000 3.960 -0.019 0.000 0.173 113 G HA3 0.052 4.000 3.960 -0.019 0.000 0.173 113 G C -0.457 174.499 174.900 0.094 0.000 1.476 113 G CA -0.175 44.938 45.100 0.022 0.000 1.072 113 G HN 0.603 nan 8.290 nan 0.000 0.577 114 D N 0.539 121.020 120.400 0.136 0.000 2.581 114 D HA 0.367 4.996 4.640 -0.019 0.000 0.238 114 D C 0.074 176.533 176.300 0.266 0.000 1.145 114 D CA 0.880 54.979 54.000 0.166 0.000 0.866 114 D CB 0.137 41.038 40.800 0.168 0.000 1.151 114 D HN 0.554 nan 8.370 nan 0.000 0.500 115 A N 4.535 127.523 122.820 0.280 0.000 2.486 115 A HA 0.568 4.877 4.320 -0.019 0.000 0.300 115 A C -1.411 176.468 177.584 0.491 0.000 1.048 115 A CA -0.872 51.425 52.037 0.433 0.000 0.696 115 A CB 1.525 20.826 19.000 0.501 0.000 1.278 115 A HN 0.598 nan 8.150 nan 0.000 0.405 116 L N 2.459 123.967 121.223 0.474 0.000 2.325 116 L HA 0.630 4.958 4.340 -0.019 0.000 0.281 116 L C -0.577 176.480 176.870 0.311 0.000 1.004 116 L CA -0.442 54.648 54.840 0.415 0.000 0.823 116 L CB 1.351 43.625 42.059 0.357 0.000 1.236 116 L HN 0.928 nan 8.230 nan 0.000 0.415 117 R N 3.360 123.954 120.500 0.156 0.000 2.589 117 R HA 0.739 5.068 4.340 -0.019 0.000 0.293 117 R C -0.990 175.300 176.300 -0.017 0.000 0.963 117 R CA -0.531 55.507 56.100 -0.104 0.000 0.905 117 R CB 2.450 32.395 30.300 -0.592 0.000 1.144 117 R HN 0.547 nan 8.270 nan 0.000 0.459 118 V N -1.205 118.677 119.914 -0.054 0.000 3.078 118 V HA 0.512 4.620 4.120 -0.019 0.000 0.311 118 V C -0.858 175.175 176.094 -0.103 0.000 1.138 118 V CA -0.959 61.283 62.300 -0.096 0.000 1.007 118 V CB 2.312 33.950 31.823 -0.308 0.000 1.045 118 V HN 0.739 nan 8.190 nan 0.000 0.432 119 E N 3.053 123.204 120.200 -0.082 0.000 2.035 119 E HA 0.317 4.655 4.350 -0.019 0.000 0.271 119 E C -0.975 175.576 176.600 -0.082 0.000 0.953 119 E CA -0.517 55.834 56.400 -0.082 0.000 0.777 119 E CB 0.994 30.656 29.700 -0.063 0.000 1.104 119 E HN 0.931 nan 8.360 nan 0.000 0.408 120 D N 2.986 123.313 120.400 -0.122 0.000 2.411 120 D HA 0.091 4.719 4.640 -0.019 0.000 0.251 120 D C -1.794 174.423 176.300 -0.139 0.000 1.201 120 D CA -2.094 51.849 54.000 -0.094 0.000 0.996 120 D CB 0.581 41.272 40.800 -0.181 0.000 1.101 120 D HN 0.027 nan 8.370 nan 0.000 0.504 121 P HA -0.008 nan 4.420 nan 0.000 0.223 121 P C 0.794 177.959 177.300 -0.226 0.000 1.144 121 P CA 1.037 63.958 63.100 -0.298 0.000 0.783 121 P CB 0.077 31.461 31.700 -0.526 0.000 0.771 122 L N -3.167 117.954 121.223 -0.169 0.000 2.667 122 L HA 0.365 4.694 4.340 -0.019 0.000 0.232 122 L C 1.356 178.237 176.870 0.019 0.000 1.138 122 L CA 0.424 55.272 54.840 0.013 0.000 0.921 122 L CB -0.528 41.639 42.059 0.180 0.000 1.180 122 L HN 0.080 nan 8.230 nan 0.000 0.487 123 G N 0.130 108.877 108.800 -0.088 0.000 2.141 123 G HA2 -0.290 3.659 3.960 -0.019 0.000 0.242 123 G HA3 -0.290 3.659 3.960 -0.019 0.000 0.242 123 G C -0.002 174.697 174.900 -0.335 0.000 0.982 123 G CA -0.357 44.612 45.100 -0.218 0.000 0.662 123 G HN 0.196 nan 8.290 nan 0.000 0.527 124 F N 1.463 121.298 119.950 -0.191 0.000 2.399 124 F HA 0.522 5.035 4.527 -0.023 0.000 0.334 124 F C -1.681 174.024 175.800 -0.159 0.000 1.097 124 F CA -2.454 55.444 58.000 -0.170 0.000 1.076 124 F CB 1.795 40.694 39.000 -0.168 0.000 1.162 124 F HN -0.158 nan 8.300 nan 0.000 0.495 125 P HA 0.053 nan 4.420 nan 0.000 0.266 125 P C -1.253 176.121 177.300 0.125 0.000 1.586 125 P CA -0.026 63.079 63.100 0.009 0.000 1.088 125 P CB -0.210 31.444 31.700 -0.077 0.000 1.584 126 Y N 1.317 121.547 120.300 -0.116 0.000 2.316 126 Y HA 0.321 4.863 4.550 -0.013 0.000 0.331 126 Y C 1.158 176.882 175.900 -0.294 0.000 1.083 126 Y CA -1.189 56.792 58.100 -0.198 0.000 1.206 126 Y CB 0.914 39.315 38.460 -0.098 0.000 1.195 126 Y HN 0.371 nan 8.280 nan 0.000 0.497 127 E N 2.844 122.859 120.200 -0.308 0.000 2.191 127 E HA 0.537 4.876 4.350 -0.019 0.000 0.274 127 E C -1.845 174.537 176.600 -0.363 0.000 0.948 127 E CA -0.543 55.726 56.400 -0.219 0.000 0.802 127 E CB 0.906 30.520 29.700 -0.143 0.000 1.137 127 E HN 0.398 nan 8.360 nan 0.000 0.397 128 F N 4.603 124.702 119.950 0.249 0.000 2.518 128 F HA 0.477 4.991 4.527 -0.021 0.000 0.323 128 F C -0.525 175.483 175.800 0.347 0.000 1.129 128 F CA -0.741 57.403 58.000 0.239 0.000 0.920 128 F CB 1.075 40.190 39.000 0.191 0.000 1.160 128 F HN 0.382 nan 8.300 nan 0.000 0.440 129 F N 1.097 121.245 119.950 0.330 0.000 2.685 129 F HA 0.664 5.180 4.527 -0.020 0.000 0.315 129 F C -0.889 175.091 175.800 0.300 0.000 1.126 129 F CA -1.123 57.050 58.000 0.290 0.000 0.950 129 F CB 1.289 40.430 39.000 0.236 0.000 1.360 129 F HN 0.361 nan 8.300 nan 0.000 0.469 130 F N 0.406 120.534 119.950 0.296 0.000 2.537 130 F HA 0.432 4.947 4.527 -0.020 0.000 0.275 130 F C 0.557 176.580 175.800 0.372 0.000 0.947 130 F CA 0.345 58.450 58.000 0.174 0.000 1.238 130 F CB 0.183 39.254 39.000 0.118 0.000 1.071 130 F HN 0.358 nan 8.300 nan 0.000 0.749 131 E N 2.171 122.534 120.200 0.271 0.000 2.324 131 E HA 0.234 4.572 4.350 -0.019 0.000 0.271 131 E C -0.517 176.126 176.600 0.073 0.000 1.028 131 E CA 0.278 56.722 56.400 0.073 0.000 0.890 131 E CB 0.986 30.793 29.700 0.178 0.000 1.004 131 E HN 0.154 nan 8.360 nan 0.000 0.431 132 T N 1.443 115.986 114.554 -0.018 0.000 2.982 132 T HA 0.188 4.527 4.350 -0.019 0.000 0.321 132 T C -0.822 173.896 174.700 0.031 0.000 1.229 132 T CA -0.635 61.448 62.100 -0.028 0.000 1.044 132 T CB 1.278 70.145 68.868 -0.001 0.000 1.184 132 T HN 0.248 nan 8.240 nan 0.000 0.477 133 T N 4.647 119.195 114.554 -0.009 0.000 2.799 133 T HA 0.209 4.548 4.350 -0.019 0.000 0.296 133 T C 0.265 175.094 174.700 0.215 0.000 0.947 133 T CA 0.089 62.223 62.100 0.056 0.000 1.141 133 T CB -0.343 68.506 68.868 -0.031 0.000 0.891 133 T HN 0.513 nan 8.240 nan 0.000 0.533 134 H N 1.328 120.430 119.070 0.054 0.000 2.732 134 H HA 0.376 4.920 4.556 -0.019 0.000 0.351 134 H C 0.628 176.017 175.328 0.100 0.000 1.090 134 H CA -0.713 55.403 56.048 0.113 0.000 1.431 134 H CB 0.796 30.659 29.762 0.168 0.000 1.447 134 H HN 0.440 nan 8.280 nan 0.000 0.582 135 V N 0.145 120.163 119.914 0.173 0.000 3.158 135 V HA 0.257 4.366 4.120 -0.019 0.000 0.315 135 V C 0.139 176.284 176.094 0.086 0.000 1.148 135 V CA -1.279 61.086 62.300 0.107 0.000 1.042 135 V CB 1.864 33.711 31.823 0.040 0.000 1.101 135 V HN 0.803 nan 8.190 nan 0.000 0.448 136 E N 1.593 121.822 120.200 0.048 0.000 2.498 136 E HA 0.015 4.354 4.350 -0.019 0.000 0.252 136 E C 0.121 176.719 176.600 -0.003 0.000 1.025 136 E CA -0.141 56.272 56.400 0.022 0.000 0.938 136 E CB 0.372 30.071 29.700 -0.002 0.000 0.947 136 E HN 0.602 nan 8.360 nan 0.000 0.478 137 R N 5.409 125.923 120.500 0.023 0.000 2.351 137 R HA 0.041 4.369 4.340 -0.019 0.000 0.318 137 R C 0.522 176.788 176.300 -0.056 0.000 1.055 137 R CA -0.115 55.995 56.100 0.017 0.000 0.968 137 R CB 0.329 30.663 30.300 0.057 0.000 0.974 137 R HN 0.695 nan 8.270 nan 0.000 0.439 138 L N 5.593 126.676 121.223 -0.234 0.000 2.645 138 L HA 0.008 4.337 4.340 -0.019 0.000 0.234 138 L C 1.872 178.141 176.870 -1.002 0.000 1.165 138 L CA -0.207 54.320 54.840 -0.522 0.000 0.944 138 L CB -0.595 41.095 42.059 -0.614 0.000 1.149 138 L HN 0.702 nan 8.230 nan 0.000 0.446 139 H N -0.223 118.408 119.070 -0.732 0.000 2.456 139 H HA -0.126 4.419 4.556 -0.019 0.000 0.296 139 H C 1.429 176.372 175.328 -0.642 0.000 1.079 139 H CA 1.134 56.754 56.048 -0.713 0.000 1.322 139 H CB -0.098 29.524 29.762 -0.233 0.000 1.388 139 H HN 0.433 nan 8.280 nan 0.000 0.538 140 M N 0.772 119.783 119.600 -0.982 0.000 2.404 140 M HA 0.194 4.663 4.480 -0.019 0.000 0.271 140 M C 0.175 176.203 176.300 -0.454 0.000 1.128 140 M CA -0.149 54.750 55.300 -0.667 0.000 0.982 140 M CB 0.758 33.083 32.600 -0.459 0.000 1.445 140 M HN -0.094 nan 8.290 nan 0.000 0.495 141 R N 0.612 120.823 120.500 -0.482 0.000 4.556 141 R HA 0.085 4.413 4.340 -0.019 0.000 0.197 141 R C 0.005 176.419 176.300 0.190 0.000 1.791 141 R CA 0.107 56.139 56.100 -0.113 0.000 1.526 141 R CB -1.066 29.156 30.300 -0.131 0.000 1.410 141 R HN 0.408 nan 8.270 nan 0.000 0.826 142 Y N 0.509 120.970 120.300 0.268 0.000 2.574 142 Y HA -0.173 4.365 4.550 -0.019 0.000 0.294 142 Y C 1.963 177.979 175.900 0.193 0.000 1.142 142 Y CA 0.998 59.243 58.100 0.241 0.000 1.314 142 Y CB -0.014 38.478 38.460 0.054 0.000 0.991 142 Y HN 0.370 nan 8.280 nan 0.000 0.555 143 D N 0.072 120.634 120.400 0.270 0.000 2.310 143 D HA -0.150 4.478 4.640 -0.019 0.000 0.212 143 D C 1.355 177.773 176.300 0.197 0.000 0.965 143 D CA 1.069 55.182 54.000 0.188 0.000 0.879 143 D CB -0.374 40.504 40.800 0.130 0.000 0.921 143 D HN 0.398 nan 8.370 nan 0.000 0.510 144 L N -1.184 120.197 121.223 0.263 0.000 2.616 144 L HA 0.161 4.490 4.340 -0.019 0.000 0.229 144 L C 0.274 177.320 176.870 0.294 0.000 1.110 144 L CA -0.534 54.481 54.840 0.291 0.000 0.884 144 L CB -0.134 42.134 42.059 0.349 0.000 1.115 144 L HN -0.085 nan 8.230 nan 0.000 0.481 145 Y N 1.757 122.117 120.300 0.100 0.000 2.496 145 Y HA 0.096 4.634 4.550 -0.019 0.000 0.334 145 Y C 0.865 176.724 175.900 -0.068 0.000 1.080 145 Y CA -0.051 57.964 58.100 -0.142 0.000 1.355 145 Y CB 0.825 39.197 38.460 -0.146 0.000 1.193 145 Y HN -0.092 nan 8.280 nan 0.000 0.523 146 S N 4.221 119.664 115.700 -0.428 0.000 2.610 146 S HA 0.465 4.924 4.470 -0.019 0.000 0.273 146 S C 1.120 175.487 174.600 -0.388 0.000 1.274 146 S CA -0.217 57.794 58.200 -0.315 0.000 1.023 146 S CB 1.083 64.099 63.200 -0.306 0.000 0.962 146 S HN 0.949 nan 8.310 nan 0.000 0.523 147 A N 3.130 125.863 122.820 -0.145 0.000 2.125 147 A HA 0.177 4.486 4.320 -0.019 0.000 0.219 147 A C 1.457 178.988 177.584 -0.088 0.000 1.156 147 A CA 1.242 53.252 52.037 -0.046 0.000 0.671 147 A CB -0.734 18.274 19.000 0.013 0.000 0.794 147 A HN 1.077 nan 8.150 nan 0.000 0.459 148 G N -0.545 108.145 108.800 -0.184 0.000 4.144 148 G HA2 0.387 4.336 3.960 -0.019 0.000 0.297 148 G HA3 0.387 4.336 3.960 -0.019 0.000 0.297 148 G C -0.151 174.586 174.900 -0.271 0.000 1.090 148 G CA -0.117 44.876 45.100 -0.178 0.000 0.870 148 G HN 0.343 nan 8.290 nan 0.000 0.532 149 E N 1.184 121.101 120.200 -0.472 0.000 2.558 149 E HA 0.092 4.430 4.350 -0.019 0.000 0.255 149 E C 0.372 176.785 176.600 -0.312 0.000 0.968 149 E CA 0.011 56.083 56.400 -0.546 0.000 0.939 149 E CB 0.197 29.192 29.700 -1.176 0.000 0.921 149 E HN 0.227 nan 8.360 nan 0.000 0.477 150 L N 5.801 126.912 121.223 -0.188 0.000 2.315 150 L HA 0.102 4.430 4.340 -0.019 0.000 0.283 150 L C 1.275 178.175 176.870 0.049 0.000 1.089 150 L CA -0.534 54.270 54.840 -0.060 0.000 0.833 150 L CB 0.553 42.545 42.059 -0.112 0.000 1.170 150 L HN 0.615 nan 8.230 nan 0.000 0.442 151 V N 0.549 120.490 119.914 0.045 0.000 3.125 151 V HA 0.274 4.383 4.120 -0.019 0.000 0.249 151 V C 0.944 177.138 176.094 0.167 0.000 1.113 151 V CA 0.219 62.584 62.300 0.107 0.000 1.106 151 V CB -0.132 31.596 31.823 -0.158 0.000 0.768 151 V HN 0.802 nan 8.190 nan 0.000 0.468 152 R N -0.448 120.153 120.500 0.169 0.000 2.799 152 R HA 0.610 4.939 4.340 -0.019 0.000 0.270 152 R C -1.744 174.642 176.300 0.144 0.000 1.010 152 R CA -0.945 55.241 56.100 0.144 0.000 0.916 152 R CB 2.386 32.736 30.300 0.083 0.000 1.228 152 R HN 0.260 nan 8.270 nan 0.000 0.469 153 L N 1.424 122.641 121.223 -0.009 0.000 2.313 153 L HA 0.163 4.491 4.340 -0.019 0.000 0.282 153 L C 0.280 176.931 176.870 -0.365 0.000 1.092 153 L CA 0.717 55.337 54.840 -0.367 0.000 0.831 153 L CB 0.984 42.817 42.059 -0.378 0.000 1.159 153 L HN 0.701 nan 8.230 nan 0.000 0.442 154 D N 2.345 122.454 120.400 -0.485 0.000 2.369 154 D HA 0.070 4.698 4.640 -0.019 0.000 0.231 154 D C -0.085 175.910 176.300 -0.509 0.000 0.967 154 D CA 1.139 54.898 54.000 -0.402 0.000 0.905 154 D CB 0.301 40.896 40.800 -0.342 0.000 1.044 154 D HN 0.766 nan 8.370 nan 0.000 0.487 155 H N -3.434 115.208 119.070 -0.713 0.000 2.917 155 H HA 0.271 4.815 4.556 -0.020 0.000 0.299 155 H C -1.536 173.365 175.328 -0.712 0.000 1.418 155 H CA -0.868 54.701 56.048 -0.798 0.000 1.138 155 H CB -0.093 29.131 29.762 -0.897 0.000 1.830 155 H HN -0.077 nan 8.280 nan 0.000 0.514 156 F N 0.274 120.169 119.950 -0.092 0.000 2.575 156 F HA 0.469 4.985 4.527 -0.018 0.000 0.330 156 F C 0.338 176.085 175.800 -0.088 0.000 1.056 156 F CA -0.898 57.010 58.000 -0.154 0.000 0.964 156 F CB 1.671 40.535 39.000 -0.227 0.000 1.258 156 F HN 0.536 nan 8.300 nan 0.000 0.484 157 N N 1.181 119.822 118.700 -0.098 0.000 2.371 157 N HA 0.251 4.980 4.740 -0.019 0.000 0.291 157 N C -1.797 173.578 175.510 -0.224 0.000 1.053 157 N CA -0.429 52.443 53.050 -0.297 0.000 0.870 157 N CB 1.878 39.890 38.487 -0.792 0.000 1.503 157 N HN 0.717 nan 8.380 nan 0.000 0.485 158 Q N 1.133 120.792 119.800 -0.235 0.000 2.274 158 Q HA 0.554 4.883 4.340 -0.019 0.000 0.260 158 Q C -0.577 175.370 176.000 -0.089 0.000 0.974 158 Q CA -0.989 54.682 55.803 -0.219 0.000 0.876 158 Q CB 2.703 31.028 28.738 -0.687 0.000 1.297 158 Q HN 0.266 nan 8.270 nan 0.000 0.446 159 V N 1.461 121.449 119.914 0.124 0.000 2.435 159 V HA 0.600 4.709 4.120 -0.019 0.000 0.290 159 V C -0.172 176.040 176.094 0.197 0.000 1.030 159 V CA -0.298 62.066 62.300 0.106 0.000 0.881 159 V CB 1.655 33.540 31.823 0.104 0.000 0.983 159 V HN 0.821 nan 8.190 nan 0.000 0.445 160 T N 5.903 120.520 114.554 0.104 0.000 2.982 160 T HA 0.448 4.787 4.350 -0.019 0.000 0.321 160 T C -2.226 172.500 174.700 0.044 0.000 1.229 160 T CA -1.144 61.024 62.100 0.114 0.000 1.044 160 T CB 2.421 71.368 68.868 0.132 0.000 1.184 160 T HN 0.440 nan 8.240 nan 0.000 0.477 161 P HA 0.080 nan 4.420 nan 0.000 0.219 161 P C 0.044 177.336 177.300 -0.012 0.000 1.150 161 P CA 0.903 64.006 63.100 0.005 0.000 0.814 161 P CB 0.263 31.961 31.700 -0.003 0.000 0.787 162 D N -0.241 120.153 120.400 -0.009 0.000 2.438 162 D HA 0.148 4.777 4.640 -0.019 0.000 0.257 162 D C 1.120 177.410 176.300 -0.016 0.000 1.148 162 D CA -0.592 53.396 54.000 -0.020 0.000 0.902 162 D CB 1.135 41.927 40.800 -0.014 0.000 1.062 162 D HN -0.287 nan 8.370 nan 0.000 0.518 163 V N 4.822 124.717 119.914 -0.032 0.000 2.379 163 V HA -0.053 4.056 4.120 -0.019 0.000 0.245 163 V C -0.855 175.234 176.094 -0.009 0.000 1.044 163 V CA 1.121 63.404 62.300 -0.027 0.000 1.036 163 V CB -1.071 30.728 31.823 -0.039 0.000 0.664 163 V HN 0.458 nan 8.190 nan 0.000 0.453 164 P HA -0.162 nan 4.420 nan 0.000 0.218 164 P C 1.720 179.033 177.300 0.022 0.000 1.148 164 P CA 1.361 64.467 63.100 0.009 0.000 0.822 164 P CB -0.065 31.637 31.700 0.004 0.000 0.784 165 R N -0.225 120.285 120.500 0.018 0.000 2.073 165 R HA -0.069 4.259 4.340 -0.019 0.000 0.234 165 R C 2.360 178.703 176.300 0.072 0.000 1.134 165 R CA 1.927 58.046 56.100 0.031 0.000 0.952 165 R CB -1.193 29.113 30.300 0.010 0.000 0.850 165 R HN 0.152 nan 8.270 nan 0.000 0.433 166 G N 0.540 109.383 108.800 0.071 0.000 2.408 166 G HA2 -0.280 3.669 3.960 -0.019 0.000 0.217 166 G HA3 -0.280 3.669 3.960 -0.019 0.000 0.217 166 G C 1.483 176.456 174.900 0.121 0.000 1.150 166 G CA 0.546 45.732 45.100 0.142 0.000 0.776 166 G HN 0.313 nan 8.290 nan 0.000 0.542 167 R N 0.587 121.112 120.500 0.042 0.000 2.091 167 R HA -0.081 4.248 4.340 -0.019 0.000 0.238 167 R C 2.434 178.748 176.300 0.024 0.000 1.136 167 R CA 1.705 57.811 56.100 0.010 0.000 0.959 167 R CB -0.266 30.044 30.300 0.016 0.000 0.856 167 R HN 0.290 nan 8.270 nan 0.000 0.437 168 K N -0.032 120.404 120.400 0.059 0.000 2.057 168 K HA -0.202 4.107 4.320 -0.019 0.000 0.206 168 K C 2.085 178.740 176.600 0.092 0.000 1.050 168 K CA 1.422 57.747 56.287 0.064 0.000 0.935 168 K CB -0.432 32.105 32.500 0.062 0.000 0.715 168 K HN 0.264 nan 8.250 nan 0.000 0.439 169 Y N 1.714 122.022 120.300 0.013 0.000 2.128 169 Y HA -0.196 4.347 4.550 -0.013 0.000 0.284 169 Y C 1.880 177.816 175.900 0.060 0.000 1.154 169 Y CA 1.538 59.656 58.100 0.030 0.000 1.149 169 Y CB -0.605 37.863 38.460 0.013 0.000 0.976 169 Y HN -0.008 nan 8.280 nan 0.000 0.505 170 L N 0.212 121.144 121.223 -0.485 0.000 2.201 170 L HA -0.169 4.160 4.340 -0.019 0.000 0.212 170 L C 2.428 179.229 176.870 -0.114 0.000 1.105 170 L CA 1.540 56.087 54.840 -0.488 0.000 0.775 170 L CB -0.479 41.304 42.059 -0.459 0.000 0.913 170 L HN 0.348 nan 8.230 nan 0.000 0.440 171 E N -0.051 120.117 120.200 -0.054 0.000 2.047 171 E HA -0.212 4.126 4.350 -0.019 0.000 0.191 171 E C 1.672 178.270 176.600 -0.003 0.000 0.987 171 E CA 1.228 57.630 56.400 0.003 0.000 0.799 171 E CB -0.004 29.706 29.700 0.016 0.000 0.752 171 E HN 0.442 nan 8.360 nan 0.000 0.449 172 D N 0.639 121.046 120.400 0.011 0.000 2.221 172 D HA -0.148 4.481 4.640 -0.019 0.000 0.204 172 D C 1.756 178.067 176.300 0.018 0.000 0.982 172 D CA 0.672 54.703 54.000 0.052 0.000 0.857 172 D CB -0.042 40.834 40.800 0.126 0.000 0.934 172 D HN 0.093 nan 8.370 nan 0.000 0.475 173 L N -0.832 120.359 121.223 -0.053 0.000 2.599 173 L HA 0.238 4.567 4.340 -0.019 0.000 0.230 173 L C 1.366 178.131 176.870 -0.176 0.000 1.141 173 L CA 1.131 55.865 54.840 -0.176 0.000 0.877 173 L CB 0.231 42.189 42.059 -0.168 0.000 1.009 173 L HN 0.170 nan 8.230 nan 0.000 0.447 174 G N -2.148 106.579 108.800 -0.121 0.000 2.192 174 G HA2 -0.247 3.701 3.960 -0.019 0.000 0.193 174 G HA3 -0.247 3.701 3.960 -0.019 0.000 0.193 174 G C 0.224 174.956 174.900 -0.280 0.000 0.999 174 G CA -0.162 44.805 45.100 -0.221 0.000 0.659 174 G HN 0.189 nan 8.290 nan 0.000 0.503 175 F N 1.437 121.255 119.950 -0.221 0.000 2.471 175 F HA 0.636 5.154 4.527 -0.016 0.000 0.353 175 F C 1.196 176.886 175.800 -0.185 0.000 1.113 175 F CA -0.076 57.790 58.000 -0.223 0.000 1.262 175 F CB 0.720 39.605 39.000 -0.192 0.000 1.146 175 F HN -0.051 nan 8.300 nan 0.000 0.578 176 R N 1.627 122.083 120.500 -0.072 0.000 2.387 176 R HA 0.498 4.827 4.340 -0.019 0.000 0.314 176 R C -1.231 175.145 176.300 0.127 0.000 0.958 176 R CA -0.747 55.345 56.100 -0.013 0.000 0.846 176 R CB 1.181 31.431 30.300 -0.083 0.000 1.147 176 R HN 0.355 nan 8.270 nan 0.000 0.447 177 V N 2.876 122.866 119.914 0.127 0.000 2.655 177 V HA 0.016 4.125 4.120 -0.019 0.000 0.300 177 V C 1.200 177.409 176.094 0.191 0.000 1.044 177 V CA 0.776 63.173 62.300 0.163 0.000 1.095 177 V CB 1.070 32.971 31.823 0.130 0.000 0.952 177 V HN 1.089 nan 8.190 nan 0.000 0.485 178 T N 1.288 115.978 114.554 0.225 0.000 3.151 178 T HA 0.306 4.645 4.350 -0.019 0.000 0.239 178 T C 0.367 175.181 174.700 0.189 0.000 0.979 178 T CA -0.157 62.062 62.100 0.198 0.000 1.194 178 T CB 0.417 69.379 68.868 0.157 0.000 0.982 178 T HN 0.599 nan 8.240 nan 0.000 0.428 179 E N 1.445 121.772 120.200 0.212 0.000 2.343 179 E HA 0.548 4.886 4.350 -0.019 0.000 0.270 179 E C -1.613 175.201 176.600 0.356 0.000 0.895 179 E CA -0.843 55.671 56.400 0.189 0.000 0.767 179 E CB 2.190 31.854 29.700 -0.059 0.000 1.248 179 E HN 0.583 nan 8.360 nan 0.000 0.440 180 D N 0.514 121.128 120.400 0.357 0.000 2.626 180 D HA 0.454 5.082 4.640 -0.019 0.000 0.278 180 D C -0.900 175.658 176.300 0.430 0.000 1.211 180 D CA -0.619 53.654 54.000 0.454 0.000 0.903 180 D CB 0.839 41.823 40.800 0.307 0.000 1.408 180 D HN 0.325 nan 8.370 nan 0.000 0.454 181 I N 0.231 121.057 120.570 0.427 0.000 2.466 181 I HA 0.321 4.480 4.170 -0.019 0.000 0.289 181 I C -0.257 176.087 176.117 0.380 0.000 1.026 181 I CA -0.454 61.073 61.300 0.377 0.000 1.078 181 I CB 1.761 39.963 38.000 0.337 0.000 1.249 181 I HN 0.192 nan 8.210 nan 0.000 0.429 182 Q N 3.824 123.835 119.800 0.352 0.000 2.587 182 Q HA 0.429 4.758 4.340 -0.019 0.000 0.293 182 Q C -1.586 174.641 176.000 0.379 0.000 1.083 182 Q CA -0.981 55.040 55.803 0.364 0.000 0.792 182 Q CB 2.933 31.815 28.738 0.240 0.000 1.484 182 Q HN 0.672 nan 8.270 nan 0.000 0.446 183 D N -1.237 119.409 120.400 0.410 0.000 2.621 183 D HA 0.097 4.725 4.640 -0.019 0.000 0.255 183 D C 0.014 176.465 176.300 0.252 0.000 1.122 183 D CA -0.489 53.724 54.000 0.354 0.000 1.096 183 D CB 0.268 41.333 40.800 0.441 0.000 1.282 183 D HN 0.528 nan 8.370 nan 0.000 0.619 184 D N -1.717 118.823 120.400 0.233 0.000 2.352 184 D HA -0.036 4.593 4.640 -0.019 0.000 0.232 184 D C 0.232 176.606 176.300 0.123 0.000 1.055 184 D CA 0.346 54.440 54.000 0.155 0.000 0.891 184 D CB -0.203 40.673 40.800 0.127 0.000 0.897 184 D HN 0.565 nan 8.370 nan 0.000 0.529 185 E N -0.921 119.362 120.200 0.139 0.000 2.660 185 E HA 0.364 4.702 4.350 -0.019 0.000 0.216 185 E C 0.950 177.597 176.600 0.079 0.000 0.986 185 E CA 0.084 56.545 56.400 0.102 0.000 1.037 185 E CB 0.831 30.597 29.700 0.110 0.000 1.041 185 E HN 0.283 nan 8.360 nan 0.000 0.480 186 G N 1.063 109.913 108.800 0.084 0.000 2.175 186 G HA2 -0.247 3.701 3.960 -0.019 0.000 0.244 186 G HA3 -0.247 3.701 3.960 -0.019 0.000 0.244 186 G C 0.459 175.372 174.900 0.021 0.000 0.982 186 G CA 0.252 45.384 45.100 0.053 0.000 0.641 186 G HN 0.238 nan 8.290 nan 0.000 0.527 187 T N 2.039 116.599 114.554 0.009 0.000 2.817 187 T HA 0.559 4.897 4.350 -0.019 0.000 0.293 187 T C 0.263 174.866 174.700 -0.161 0.000 0.964 187 T CA 0.488 62.496 62.100 -0.154 0.000 1.085 187 T CB 1.581 70.269 68.868 -0.299 0.000 0.921 187 T HN 0.196 nan 8.240 nan 0.000 0.502 188 T N 3.286 117.721 114.554 -0.197 0.000 2.795 188 T HA 0.336 4.674 4.350 -0.019 0.000 0.282 188 T C 0.116 174.694 174.700 -0.204 0.000 0.980 188 T CA -0.444 61.617 62.100 -0.064 0.000 1.012 188 T CB 0.775 69.645 68.868 0.004 0.000 0.936 188 T HN 0.586 nan 8.240 nan 0.000 0.457 189 Y N 1.135 121.474 120.300 0.066 0.000 2.507 189 Y HA 0.587 5.130 4.550 -0.012 0.000 0.263 189 Y C 1.141 177.060 175.900 0.031 0.000 1.093 189 Y CA -0.277 57.853 58.100 0.049 0.000 1.285 189 Y CB 0.710 39.202 38.460 0.053 0.000 1.115 189 Y HN 0.760 nan 8.280 nan 0.000 0.533 190 A N -0.078 122.848 122.820 0.176 0.000 2.599 190 A HA 0.833 5.142 4.320 -0.019 0.000 0.294 190 A C -1.697 175.894 177.584 0.012 0.000 1.055 190 A CA -0.177 51.850 52.037 -0.016 0.000 0.683 190 A CB 0.535 19.521 19.000 -0.024 0.000 1.278 190 A HN 0.165 nan 8.150 nan 0.000 0.412 191 A N 0.875 123.544 122.820 -0.253 0.000 2.547 191 A HA 0.739 5.048 4.320 -0.019 0.000 0.297 191 A C -1.605 175.815 177.584 -0.273 0.000 1.056 191 A CA -0.309 51.709 52.037 -0.031 0.000 0.688 191 A CB 1.036 20.046 19.000 0.016 0.000 1.282 191 A HN 0.975 nan 8.150 nan 0.000 0.400 192 W N 3.191 124.446 121.300 -0.076 0.000 2.587 192 W HA 0.635 5.286 4.660 -0.015 0.000 0.324 192 W C -0.405 176.112 176.519 -0.002 0.000 1.040 192 W CA -0.480 56.783 57.345 -0.137 0.000 1.222 192 W CB 2.024 31.308 29.460 -0.293 0.000 1.381 192 W HN 0.819 nan 8.180 nan 0.000 0.483 193 M N 2.315 122.057 119.600 0.237 0.000 2.520 193 M HA 0.481 4.950 4.480 -0.019 0.000 0.280 193 M C -1.730 174.813 176.300 0.405 0.000 1.232 193 M CA -0.727 54.736 55.300 0.272 0.000 0.892 193 M CB 2.615 35.305 32.600 0.150 0.000 1.728 193 M HN 0.585 nan 8.290 nan 0.000 0.475 194 H N -0.201 119.033 119.070 0.272 0.000 2.928 194 H HA 0.741 5.285 4.556 -0.019 0.000 0.371 194 H C -0.662 174.679 175.328 0.022 0.000 1.186 194 H CA -0.798 55.371 56.048 0.202 0.000 1.134 194 H CB 1.909 31.720 29.762 0.082 0.000 1.824 194 H HN 0.676 nan 8.280 nan 0.000 0.554 195 R N 0.859 121.248 120.500 -0.184 0.000 2.225 195 R HA 0.040 4.368 4.340 -0.019 0.000 0.194 195 R C 1.317 177.625 176.300 0.014 0.000 0.949 195 R CA 0.979 56.875 56.100 -0.339 0.000 1.088 195 R CB -0.070 29.951 30.300 -0.465 0.000 1.106 195 R HN 0.807 nan 8.270 nan 0.000 0.566 196 K N 0.073 120.566 120.400 0.155 0.000 2.487 196 K HA 0.101 4.409 4.320 -0.019 0.000 0.192 196 K C 0.629 177.305 176.600 0.127 0.000 1.027 196 K CA 0.980 57.337 56.287 0.117 0.000 1.054 196 K CB 0.298 32.835 32.500 0.061 0.000 0.824 196 K HN 0.152 nan 8.250 nan 0.000 0.510 197 G N 1.296 110.194 108.800 0.162 0.000 2.132 197 G HA2 -0.286 3.663 3.960 -0.019 0.000 0.234 197 G HA3 -0.286 3.663 3.960 -0.019 0.000 0.234 197 G C 0.157 174.893 174.900 -0.273 0.000 0.989 197 G CA 0.447 45.421 45.100 -0.211 0.000 0.676 197 G HN 0.640 nan 8.290 nan 0.000 0.522 198 T N -3.962 110.459 114.554 -0.222 0.000 2.876 198 T HA 0.669 5.008 4.350 -0.019 0.000 0.277 198 T C 1.436 175.961 174.700 -0.292 0.000 0.997 198 T CA 0.224 62.218 62.100 -0.176 0.000 0.966 198 T CB 1.604 70.462 68.868 -0.018 0.000 1.312 198 T HN 0.484 nan 8.240 nan 0.000 0.598 199 V N 1.467 121.266 119.914 -0.191 0.000 2.407 199 V HA 0.052 4.161 4.120 -0.019 0.000 0.248 199 V C 1.025 177.233 176.094 0.190 0.000 1.055 199 V CA 2.008 64.215 62.300 -0.155 0.000 1.049 199 V CB -1.394 30.324 31.823 -0.176 0.000 0.662 199 V HN 1.097 nan 8.190 nan 0.000 0.455 200 H N -3.226 115.848 119.070 0.008 0.000 3.037 200 H HA 0.380 4.924 4.556 -0.020 0.000 0.336 200 H C -0.696 174.682 175.328 0.085 0.000 1.323 200 H CA -0.917 55.188 56.048 0.096 0.000 1.159 200 H CB 1.106 30.917 29.762 0.081 0.000 1.882 200 H HN -0.052 nan 8.280 nan 0.000 0.535 201 D N -0.121 120.377 120.400 0.164 0.000 2.469 201 D HA 0.082 4.710 4.640 -0.019 0.000 0.240 201 D C 0.087 176.464 176.300 0.128 0.000 1.087 201 D CA 0.671 54.735 54.000 0.107 0.000 0.876 201 D CB 1.812 42.819 40.800 0.345 0.000 1.160 201 D HN 0.492 nan 8.370 nan 0.000 0.497 202 T N -0.455 114.205 114.554 0.177 0.000 2.787 202 T HA 0.680 5.018 4.350 -0.019 0.000 0.297 202 T C -1.931 172.769 174.700 -0.001 0.000 1.221 202 T CA -0.478 61.675 62.100 0.088 0.000 1.006 202 T CB 2.088 71.008 68.868 0.087 0.000 1.328 202 T HN 0.014 nan 8.240 nan 0.000 0.509 203 A N 1.615 124.355 122.820 -0.133 0.000 2.604 203 A HA 0.776 5.085 4.320 -0.019 0.000 0.295 203 A C -2.031 175.320 177.584 -0.388 0.000 1.067 203 A CA -0.651 51.169 52.037 -0.362 0.000 0.683 203 A CB 1.167 19.773 19.000 -0.658 0.000 1.281 203 A HN 0.752 nan 8.150 nan 0.000 0.407 204 L N 1.179 122.145 121.223 -0.429 0.000 2.322 204 L HA 0.636 4.964 4.340 -0.019 0.000 0.281 204 L C -0.238 176.423 176.870 -0.349 0.000 1.014 204 L CA -0.428 54.222 54.840 -0.316 0.000 0.815 204 L CB 2.194 44.129 42.059 -0.207 0.000 1.247 204 L HN 0.691 nan 8.230 nan 0.000 0.421 205 T N 1.516 115.918 114.554 -0.252 0.000 2.779 205 T HA 0.399 4.738 4.350 -0.019 0.000 0.280 205 T C 0.407 175.076 174.700 -0.050 0.000 0.987 205 T CA -0.563 61.432 62.100 -0.175 0.000 0.966 205 T CB 1.587 70.314 68.868 -0.235 0.000 0.933 205 T HN 0.742 nan 8.240 nan 0.000 0.442 206 G N 1.641 110.447 108.800 0.010 0.000 2.313 206 G HA2 0.516 4.464 3.960 -0.019 0.000 0.250 206 G HA3 0.516 4.464 3.960 -0.019 0.000 0.250 206 G C 0.319 175.256 174.900 0.061 0.000 1.281 206 G CA 0.180 45.298 45.100 0.030 0.000 0.917 206 G HN 1.022 nan 8.290 nan 0.000 0.501 207 G N 1.793 110.620 108.800 0.045 0.000 2.325 207 G HA2 0.290 4.239 3.960 -0.019 0.000 0.295 207 G HA3 0.290 4.239 3.960 -0.019 0.000 0.295 207 G C -1.029 173.891 174.900 0.035 0.000 1.274 207 G CA -1.074 44.057 45.100 0.053 0.000 0.857 207 G HN 0.615 nan 8.290 nan 0.000 0.499 208 N N 0.646 119.363 118.700 0.028 0.000 2.468 208 N HA 0.540 5.269 4.740 -0.019 0.000 0.265 208 N C 0.411 175.923 175.510 0.004 0.000 1.199 208 N CA 0.930 53.984 53.050 0.008 0.000 0.928 208 N CB 1.391 39.877 38.487 -0.001 0.000 1.059 208 N HN 1.081 nan 8.380 nan 0.000 0.467 209 G N 1.177 109.970 108.800 -0.011 0.000 2.663 209 G HA2 0.470 4.419 3.960 -0.019 0.000 0.299 209 G HA3 0.470 4.419 3.960 -0.019 0.000 0.299 209 G C -3.157 171.676 174.900 -0.111 0.000 1.372 209 G CA -0.923 44.154 45.100 -0.038 0.000 0.781 209 G HN 0.271 nan 8.290 nan 0.000 0.491 210 P HA 0.319 nan 4.420 nan 0.000 0.271 210 P C -0.710 176.358 177.300 -0.386 0.000 1.226 210 P CA 0.164 62.931 63.100 -0.554 0.000 0.765 210 P CB 0.961 31.942 31.700 -1.198 0.000 0.835 211 R N 1.967 122.422 120.500 -0.074 0.000 2.837 211 R HA 0.577 4.906 4.340 -0.019 0.000 0.271 211 R C -0.767 175.677 176.300 0.240 0.000 0.993 211 R CA -1.283 54.822 56.100 0.009 0.000 0.931 211 R CB 1.665 31.962 30.300 -0.005 0.000 1.206 211 R HN 0.328 nan 8.270 nan 0.000 0.474 212 L N 2.623 123.932 121.223 0.144 0.000 2.260 212 L HA 0.213 4.542 4.340 -0.019 0.000 0.289 212 L C 1.121 178.014 176.870 0.038 0.000 1.057 212 L CA 0.134 55.051 54.840 0.129 0.000 0.811 212 L CB 0.562 42.656 42.059 0.058 0.000 1.184 212 L HN 0.642 nan 8.230 nan 0.000 0.429 213 H N 5.023 124.049 119.070 -0.073 0.000 2.307 213 H HA 0.048 4.592 4.556 -0.021 0.000 0.303 213 H C -0.320 175.023 175.328 0.026 0.000 1.073 213 H CA 1.713 57.685 56.048 -0.126 0.000 1.338 213 H CB 0.415 30.017 29.762 -0.266 0.000 1.389 213 H HN 0.798 nan 8.280 nan 0.000 0.503 214 H N -2.983 116.187 119.070 0.167 0.000 2.932 214 H HA 0.387 4.932 4.556 -0.018 0.000 0.307 214 H C -1.571 173.860 175.328 0.171 0.000 1.391 214 H CA -0.802 55.358 56.048 0.186 0.000 1.130 214 H CB 0.946 30.905 29.762 0.329 0.000 1.836 214 H HN -0.059 nan 8.280 nan 0.000 0.522 215 V N 0.551 120.649 119.914 0.306 0.000 2.604 215 V HA 0.669 4.777 4.120 -0.019 0.000 0.305 215 V C 0.059 176.167 176.094 0.023 0.000 1.043 215 V CA -0.440 61.932 62.300 0.120 0.000 0.888 215 V CB 1.199 33.097 31.823 0.126 0.000 0.995 215 V HN 1.005 nan 8.190 nan 0.000 0.429 216 A N 4.496 127.077 122.820 -0.398 0.000 2.318 216 A HA 0.902 5.211 4.320 -0.019 0.000 0.324 216 A C -1.079 176.159 177.584 -0.578 0.000 1.170 216 A CA -0.334 51.440 52.037 -0.438 0.000 0.810 216 A CB 0.592 18.993 19.000 -0.998 0.000 1.198 216 A HN 0.611 nan 8.150 nan 0.000 0.484 217 F N 1.055 120.961 119.950 -0.074 0.000 2.470 217 F HA 0.547 5.063 4.527 -0.019 0.000 0.329 217 F C 0.987 176.810 175.800 0.038 0.000 1.072 217 F CA -0.074 57.909 58.000 -0.029 0.000 0.989 217 F CB 2.266 41.275 39.000 0.014 0.000 1.193 217 F HN 0.482 nan 8.300 nan 0.000 0.481 218 S N 0.083 115.917 115.700 0.225 0.000 2.654 218 S HA 0.639 5.097 4.470 -0.019 0.000 0.283 218 S C -0.101 174.571 174.600 0.119 0.000 1.180 218 S CA -0.753 57.570 58.200 0.205 0.000 1.021 218 S CB 1.509 64.815 63.200 0.177 0.000 1.018 218 S HN 0.717 nan 8.310 nan 0.000 0.532 219 T N -1.492 113.106 114.554 0.073 0.000 2.927 219 T HA 0.491 4.829 4.350 -0.019 0.000 0.286 219 T C 0.555 175.246 174.700 -0.015 0.000 1.040 219 T CA -0.593 61.486 62.100 -0.035 0.000 1.010 219 T CB 0.737 69.582 68.868 -0.038 0.000 1.177 219 T HN 0.610 nan 8.240 nan 0.000 0.546 220 H N 0.001 119.122 119.070 0.085 0.000 2.299 220 H HA 0.197 4.742 4.556 -0.019 0.000 0.302 220 H C 0.705 176.034 175.328 0.001 0.000 1.078 220 H CA 1.108 57.209 56.048 0.089 0.000 1.323 220 H CB 0.317 30.173 29.762 0.156 0.000 1.381 220 H HN 0.575 nan 8.280 nan 0.000 0.498 221 E N -0.409 119.791 120.200 -0.001 0.000 2.392 221 E HA 0.181 4.520 4.350 -0.019 0.000 0.269 221 E C 0.179 176.597 176.600 -0.304 0.000 0.924 221 E CA -0.646 55.648 56.400 -0.176 0.000 0.784 221 E CB 2.176 31.722 29.700 -0.255 0.000 1.292 221 E HN 0.109 nan 8.360 nan 0.000 0.447 222 K N 0.367 120.573 120.400 -0.323 0.000 2.063 222 K HA -0.215 4.094 4.320 -0.019 0.000 0.208 222 K C 1.918 178.318 176.600 -0.334 0.000 1.048 222 K CA 2.014 57.984 56.287 -0.528 0.000 0.928 222 K CB -0.364 31.586 32.500 -0.916 0.000 0.713 222 K HN 0.533 nan 8.250 nan 0.000 0.442 223 H N -0.135 118.852 119.070 -0.139 0.000 2.518 223 H HA -0.008 4.537 4.556 -0.019 0.000 0.289 223 H C 1.128 176.455 175.328 -0.003 0.000 1.051 223 H CA 1.635 57.651 56.048 -0.054 0.000 1.280 223 H CB -0.491 29.253 29.762 -0.031 0.000 1.380 223 H HN 0.264 nan 8.280 nan 0.000 0.566 224 N N 0.251 118.742 118.700 -0.349 0.000 2.270 224 N HA 0.012 4.740 4.740 -0.019 0.000 0.181 224 N C 1.375 176.860 175.510 -0.042 0.000 1.016 224 N CA 1.276 54.243 53.050 -0.138 0.000 0.870 224 N CB 0.047 38.419 38.487 -0.193 0.000 0.979 224 N HN 0.358 nan 8.380 nan 0.000 0.431 225 I N 0.488 121.060 120.570 0.002 0.000 2.286 225 I HA -0.164 3.995 4.170 -0.019 0.000 0.245 225 I C 1.535 177.712 176.117 0.100 0.000 1.104 225 I CA 0.530 61.882 61.300 0.087 0.000 1.397 225 I CB -0.106 38.029 38.000 0.225 0.000 1.072 225 I HN 0.111 nan 8.210 nan 0.000 0.417 226 I N 0.807 121.457 120.570 0.134 0.000 2.194 226 I HA -0.322 3.836 4.170 -0.019 0.000 0.246 226 I C 2.611 178.767 176.117 0.065 0.000 1.093 226 I CA 1.695 63.066 61.300 0.117 0.000 1.355 226 I CB -1.424 36.648 38.000 0.121 0.000 1.046 226 I HN 0.356 nan 8.210 nan 0.000 0.413 227 Q N 1.438 121.270 119.800 0.054 0.000 2.084 227 Q HA -0.150 4.178 4.340 -0.019 0.000 0.202 227 Q C 2.151 178.146 176.000 -0.009 0.000 0.978 227 Q CA 1.686 57.504 55.803 0.025 0.000 0.844 227 Q CB -0.570 28.186 28.738 0.030 0.000 0.898 227 Q HN 0.556 nan 8.270 nan 0.000 0.426 228 I N -0.324 120.233 120.570 -0.023 0.000 2.194 228 I HA -0.397 3.762 4.170 -0.019 0.000 0.246 228 I C 2.303 178.402 176.117 -0.030 0.000 1.093 228 I CA 1.154 62.423 61.300 -0.051 0.000 1.355 228 I CB -0.415 37.552 38.000 -0.056 0.000 1.046 228 I HN 0.319 nan 8.210 nan 0.000 0.413 229 C N 0.456 119.755 119.300 -0.002 0.000 2.432 229 C HA -0.161 4.287 4.460 -0.019 0.000 0.277 229 C C 2.497 177.490 174.990 0.005 0.000 1.249 229 C CA 0.752 59.775 59.018 0.008 0.000 1.725 229 C CB -0.981 26.773 27.740 0.023 0.000 2.028 229 C HN 0.524 nan 8.230 nan 0.000 0.477 230 D N 0.504 120.909 120.400 0.008 0.000 2.144 230 D HA -0.144 4.484 4.640 -0.019 0.000 0.199 230 D C 2.135 178.431 176.300 -0.007 0.000 0.984 230 D CA 1.151 55.155 54.000 0.006 0.000 0.834 230 D CB -0.464 40.343 40.800 0.011 0.000 0.955 230 D HN 0.544 nan 8.370 nan 0.000 0.465 231 K N 0.117 120.505 120.400 -0.020 0.000 2.097 231 K HA -0.057 4.252 4.320 -0.019 0.000 0.206 231 K C 2.142 178.722 176.600 -0.032 0.000 1.049 231 K CA 0.810 57.076 56.287 -0.035 0.000 0.933 231 K CB 0.034 32.497 32.500 -0.061 0.000 0.717 231 K HN 0.061 nan 8.250 nan 0.000 0.442 232 M N -0.427 119.157 119.600 -0.027 0.000 2.254 232 M HA -0.016 4.453 4.480 -0.019 0.000 0.265 232 M C 2.201 178.500 176.300 -0.002 0.000 1.066 232 M CA 1.352 56.644 55.300 -0.014 0.000 1.123 232 M CB -0.225 32.375 32.600 -0.001 0.000 1.388 232 M HN 0.336 nan 8.290 nan 0.000 0.425 233 G N 0.559 109.359 108.800 0.000 0.000 2.459 233 G HA2 -0.214 3.734 3.960 -0.019 0.000 0.217 233 G HA3 -0.214 3.734 3.960 -0.019 0.000 0.217 233 G C 1.625 176.525 174.900 -0.001 0.000 1.183 233 G CA 1.112 46.214 45.100 0.003 0.000 0.776 233 G HN 0.532 nan 8.290 nan 0.000 0.552 234 A N 0.195 123.012 122.820 -0.005 0.000 2.015 234 A HA 0.207 4.515 4.320 -0.019 0.000 0.219 234 A C 2.229 179.808 177.584 -0.008 0.000 1.163 234 A CA 0.930 52.962 52.037 -0.007 0.000 0.646 234 A CB -0.256 18.737 19.000 -0.011 0.000 0.806 234 A HN 0.362 nan 8.150 nan 0.000 0.448 235 L N -1.473 119.743 121.223 -0.011 0.000 2.612 235 L HA 0.113 4.441 4.340 -0.019 0.000 0.230 235 L C 0.580 177.450 176.870 -0.001 0.000 1.140 235 L CA -0.265 54.570 54.840 -0.009 0.000 0.896 235 L CB -0.056 41.994 42.059 -0.014 0.000 1.065 235 L HN 0.252 nan 8.230 nan 0.000 0.447 236 R N 0.913 121.413 120.500 0.001 0.000 3.525 236 R HA -0.180 4.149 4.340 -0.019 0.000 0.276 236 R C 0.376 176.681 176.300 0.009 0.000 1.116 236 R CA 1.044 57.147 56.100 0.004 0.000 0.745 236 R CB -2.275 28.026 30.300 0.003 0.000 1.185 236 R HN 0.596 nan 8.270 nan 0.000 0.454 237 I N -2.919 117.659 120.570 0.014 0.000 3.654 237 I HA 0.174 4.333 4.170 -0.019 0.000 0.337 237 I C 1.486 177.620 176.117 0.029 0.000 1.568 237 I CA 0.092 61.406 61.300 0.024 0.000 1.115 237 I CB 0.943 38.968 38.000 0.041 0.000 1.300 237 I HN 0.011 nan 8.210 nan 0.000 0.471 238 S N 0.571 116.283 115.700 0.020 0.000 2.469 238 S HA -0.216 4.243 4.470 -0.019 0.000 0.238 238 S C 1.478 176.092 174.600 0.023 0.000 0.998 238 S CA 1.265 59.478 58.200 0.021 0.000 0.957 238 S CB -0.576 62.633 63.200 0.015 0.000 0.764 238 S HN 0.730 nan 8.310 nan 0.000 0.514 239 D N 1.159 121.570 120.400 0.018 0.000 2.348 239 D HA -0.083 4.545 4.640 -0.019 0.000 0.216 239 D C 1.514 177.825 176.300 0.019 0.000 0.970 239 D CA 0.309 54.316 54.000 0.012 0.000 0.889 239 D CB -0.292 40.510 40.800 0.003 0.000 0.912 239 D HN 0.329 nan 8.370 nan 0.000 0.524 240 R N 0.374 120.896 120.500 0.036 0.000 2.334 240 R HA 0.277 4.605 4.340 -0.019 0.000 0.216 240 R C 0.669 177.021 176.300 0.087 0.000 0.905 240 R CA -0.295 55.836 56.100 0.052 0.000 1.064 240 R CB -0.034 30.308 30.300 0.069 0.000 1.046 240 R HN 0.295 nan 8.270 nan 0.000 0.508 241 I N 2.145 122.761 120.570 0.076 0.000 2.389 241 I HA -0.021 4.137 4.170 -0.019 0.000 0.295 241 I C 1.761 177.932 176.117 0.090 0.000 1.117 241 I CA 0.194 61.546 61.300 0.087 0.000 1.317 241 I CB 0.537 38.572 38.000 0.059 0.000 1.431 241 I HN 0.135 nan 8.210 nan 0.000 0.521 242 E N 6.793 127.074 120.200 0.136 0.000 2.046 242 E HA -0.036 4.302 4.350 -0.019 0.000 0.190 242 E C 0.822 177.511 176.600 0.149 0.000 0.982 242 E CA 0.650 57.132 56.400 0.136 0.000 0.800 242 E CB 0.516 30.318 29.700 0.169 0.000 0.756 242 E HN 0.597 nan 8.360 nan 0.000 0.449 243 R N -1.281 119.356 120.500 0.229 0.000 2.561 243 R HA 0.429 4.757 4.340 -0.019 0.000 0.266 243 R C -0.968 175.477 176.300 0.242 0.000 1.091 243 R CA 0.297 56.531 56.100 0.223 0.000 0.927 243 R CB 1.572 32.017 30.300 0.242 0.000 1.240 243 R HN 0.273 nan 8.270 nan 0.000 0.449 244 G N 3.142 111.989 108.800 0.079 0.000 2.422 244 G HA2 -0.066 3.882 3.960 -0.019 0.000 0.607 244 G HA3 -0.066 3.882 3.960 -0.019 0.000 0.607 244 G C -2.872 171.945 174.900 -0.138 0.000 1.270 244 G CA -0.612 44.395 45.100 -0.156 0.000 0.992 244 G HN 0.576 nan 8.290 nan 0.000 0.499 245 P HA 0.668 nan 4.420 nan 0.000 0.278 245 P C 0.369 177.174 177.300 -0.825 0.000 1.266 245 P CA 0.597 63.350 63.100 -0.578 0.000 0.807 245 P CB 1.622 33.099 31.700 -0.371 0.000 1.094 246 G N -0.221 107.529 108.800 -1.751 0.000 2.606 246 G HA2 0.520 4.468 3.960 -0.019 0.000 0.300 246 G HA3 0.520 4.468 3.960 -0.019 0.000 0.300 246 G C -1.686 171.993 174.900 -2.035 0.000 1.360 246 G CA -0.819 43.183 45.100 -1.830 0.000 0.783 246 G HN 0.627 nan 8.290 nan 0.000 0.484 247 R N 0.179 119.593 120.500 -1.812 0.000 2.295 247 R HA 0.499 4.828 4.340 -0.019 0.000 0.324 247 R C -0.389 175.677 176.300 -0.390 0.000 0.968 247 R CA -0.596 55.002 56.100 -0.837 0.000 0.837 247 R CB 0.118 30.044 30.300 -0.624 0.000 1.133 247 R HN 0.556 nan 8.270 nan 0.000 0.450 248 H N 2.218 121.235 119.070 -0.089 0.000 2.771 248 H HA 0.112 4.657 4.556 -0.018 0.000 0.364 248 H C 0.995 176.143 175.328 -0.301 0.000 1.133 248 H CA 1.007 56.919 56.048 -0.227 0.000 1.423 248 H CB 1.513 31.108 29.762 -0.278 0.000 1.425 248 H HN 0.902 nan 8.280 nan 0.000 0.606 249 G N 2.040 110.683 108.800 -0.263 0.000 2.551 249 G HA2 -0.083 3.866 3.960 -0.019 0.000 0.214 249 G HA3 -0.083 3.866 3.960 -0.019 0.000 0.214 249 G C 0.145 174.642 174.900 -0.672 0.000 1.250 249 G CA 0.030 44.831 45.100 -0.498 0.000 0.825 249 G HN 0.473 nan 8.290 nan 0.000 0.549 250 V N 2.171 121.387 119.914 -1.163 0.000 2.583 250 V HA 0.213 4.322 4.120 -0.019 0.000 0.302 250 V C 1.471 177.188 176.094 -0.629 0.000 1.033 250 V CA 1.701 63.429 62.300 -0.953 0.000 1.194 250 V CB 0.236 31.156 31.823 -1.504 0.000 0.879 250 V HN 1.432 nan 8.190 nan 0.000 0.482 251 S N 2.955 118.458 115.700 -0.328 0.000 1.860 251 S HA -0.316 4.143 4.470 -0.019 0.000 0.241 251 S C 1.012 175.643 174.600 0.052 0.000 1.007 251 S CA 1.358 59.483 58.200 -0.126 0.000 1.412 251 S CB -1.761 61.356 63.200 -0.138 0.000 1.757 251 S HN 2.004 nan 8.310 nan 0.000 0.547 252 N N 1.108 119.781 118.700 -0.045 0.000 2.778 252 N HA -0.169 4.559 4.740 -0.019 0.000 0.249 252 N C -0.004 175.474 175.510 -0.054 0.000 1.069 252 N CA 2.126 55.127 53.050 -0.082 0.000 0.831 252 N CB -1.665 36.806 38.487 -0.026 0.000 1.142 252 N HN 1.922 nan 8.380 nan 0.000 0.573 253 A N -0.199 122.581 122.820 -0.066 0.000 2.340 253 A HA 0.502 4.811 4.320 -0.019 0.000 0.268 253 A C 0.054 177.577 177.584 -0.102 0.000 1.100 253 A CA -0.341 51.565 52.037 -0.218 0.000 0.803 253 A CB 0.139 18.600 19.000 -0.898 0.000 1.043 253 A HN 0.325 nan 8.150 nan 0.000 0.488 254 F N 2.122 121.931 119.950 -0.236 0.000 2.399 254 F HA 0.536 5.052 4.527 -0.018 0.000 0.342 254 F C -0.105 175.569 175.800 -0.210 0.000 1.106 254 F CA 0.353 58.221 58.000 -0.221 0.000 1.196 254 F CB 0.615 39.533 39.000 -0.136 0.000 1.163 254 F HN 0.616 nan 8.300 nan 0.000 0.547 255 Y N 4.461 124.306 120.300 -0.759 0.000 2.625 255 Y HA 0.782 5.321 4.550 -0.018 0.000 0.338 255 Y C -2.375 173.172 175.900 -0.589 0.000 1.123 255 Y CA -1.833 55.911 58.100 -0.593 0.000 1.046 255 Y CB 1.315 39.271 38.460 -0.841 0.000 1.299 255 Y HN 0.703 nan 8.280 nan 0.000 0.464 256 L N 2.083 123.140 121.223 -0.278 0.000 2.549 256 L HA 0.582 4.910 4.340 -0.019 0.000 0.259 256 L C -2.465 174.256 176.870 -0.247 0.000 0.934 256 L CA -0.780 53.921 54.840 -0.231 0.000 0.865 256 L CB 2.016 44.001 42.059 -0.123 0.000 1.352 256 L HN 0.710 nan 8.230 nan 0.000 0.410 257 Y N 5.368 125.789 120.300 0.202 0.000 2.341 257 Y HA 0.755 5.294 4.550 -0.018 0.000 0.338 257 Y C 0.265 176.264 175.900 0.166 0.000 0.965 257 Y CA -0.612 57.616 58.100 0.213 0.000 1.108 257 Y CB 1.580 40.223 38.460 0.305 0.000 1.180 257 Y HN 0.599 nan 8.280 nan 0.000 0.458 258 I N 0.471 121.225 120.570 0.307 0.000 3.108 258 I HA 0.738 4.897 4.170 -0.019 0.000 0.312 258 I C -1.607 174.641 176.117 0.218 0.000 1.095 258 I CA -1.397 60.052 61.300 0.248 0.000 1.000 258 I CB 2.607 40.758 38.000 0.252 0.000 1.229 258 I HN 0.399 nan 8.210 nan 0.000 0.454 259 L N 2.752 124.048 121.223 0.122 0.000 2.333 259 L HA 0.417 4.746 4.340 -0.019 0.000 0.280 259 L C -0.633 175.994 176.870 -0.406 0.000 1.004 259 L CA -0.788 54.023 54.840 -0.048 0.000 0.820 259 L CB 1.635 43.661 42.059 -0.056 0.000 1.247 259 L HN 0.712 nan 8.230 nan 0.000 0.416 260 D N 3.620 123.683 120.400 -0.562 0.000 2.398 260 D HA 0.164 4.793 4.640 -0.019 0.000 0.247 260 D C -2.039 173.857 176.300 -0.673 0.000 1.227 260 D CA -1.942 51.341 54.000 -1.195 0.000 0.980 260 D CB 0.704 41.060 40.800 -0.741 0.000 1.106 260 D HN 0.141 nan 8.370 nan 0.000 0.493 261 P HA -0.085 nan 4.420 nan 0.000 0.220 261 P C 0.139 177.303 177.300 -0.228 0.000 1.144 261 P CA 1.170 64.093 63.100 -0.295 0.000 0.800 261 P CB 0.153 31.746 31.700 -0.178 0.000 0.772 262 D N -1.592 118.648 120.400 -0.266 0.000 2.388 262 D HA 0.074 4.703 4.640 -0.019 0.000 0.221 262 D C 0.233 176.294 176.300 -0.397 0.000 1.133 262 D CA -0.011 53.789 54.000 -0.334 0.000 0.831 262 D CB -0.181 40.362 40.800 -0.429 0.000 0.962 262 D HN 0.026 nan 8.370 nan 0.000 0.502 263 N N 1.029 119.555 118.700 -0.291 0.000 2.828 263 N HA -0.167 4.561 4.740 -0.019 0.000 0.248 263 N C -0.318 175.102 175.510 -0.149 0.000 1.044 263 N CA 0.651 53.575 53.050 -0.209 0.000 0.851 263 N CB -1.598 36.787 38.487 -0.170 0.000 1.136 263 N HN 0.479 nan 8.380 nan 0.000 0.572 264 H N 1.036 120.069 119.070 -0.063 0.000 2.886 264 H HA 0.111 4.655 4.556 -0.020 0.000 0.329 264 H C 1.224 176.569 175.328 0.028 0.000 1.044 264 H CA 0.195 56.241 56.048 -0.004 0.000 1.456 264 H CB 0.653 30.454 29.762 0.066 0.000 1.464 264 H HN 0.176 nan 8.280 nan 0.000 0.573 265 R N 3.810 124.410 120.500 0.167 0.000 2.357 265 R HA 0.252 4.580 4.340 -0.019 0.000 0.296 265 R C -0.766 175.719 176.300 0.308 0.000 1.052 265 R CA -0.512 55.691 56.100 0.171 0.000 0.988 265 R CB 0.338 30.666 30.300 0.047 0.000 1.025 265 R HN 0.426 nan 8.270 nan 0.000 0.469 266 I N 3.369 124.146 120.570 0.345 0.000 2.465 266 I HA 0.277 4.435 4.170 -0.019 0.000 0.291 266 I C -0.110 176.214 176.117 0.347 0.000 1.014 266 I CA -0.583 60.957 61.300 0.400 0.000 1.093 266 I CB 1.703 39.989 38.000 0.476 0.000 1.267 266 I HN 0.754 nan 8.210 nan 0.000 0.431 267 E N 5.862 126.235 120.200 0.289 0.000 2.202 267 E HA 0.565 4.904 4.350 -0.019 0.000 0.272 267 E C -1.334 175.354 176.600 0.147 0.000 0.951 267 E CA -0.666 55.799 56.400 0.108 0.000 0.813 267 E CB 1.752 31.462 29.700 0.016 0.000 1.151 267 E HN 0.306 nan 8.360 nan 0.000 0.398 268 I N 3.443 124.069 120.570 0.093 0.000 2.530 268 I HA 0.398 4.556 4.170 -0.019 0.000 0.297 268 I C -0.835 175.415 176.117 0.222 0.000 1.011 268 I CA -0.760 60.637 61.300 0.162 0.000 1.107 268 I CB 0.963 39.021 38.000 0.097 0.000 1.285 268 I HN 0.611 nan 8.210 nan 0.000 0.436 269 Y N 3.029 123.388 120.300 0.099 0.000 2.519 269 Y HA 0.576 5.115 4.550 -0.019 0.000 0.336 269 Y C -0.859 175.131 175.900 0.151 0.000 1.089 269 Y CA -0.288 57.901 58.100 0.149 0.000 1.025 269 Y CB 2.108 40.678 38.460 0.183 0.000 1.318 269 Y HN 0.694 nan 8.280 nan 0.000 0.452 270 T N 4.923 119.436 114.554 -0.068 0.000 3.012 270 T HA 0.332 4.671 4.350 -0.019 0.000 0.330 270 T C -1.573 173.073 174.700 -0.090 0.000 1.321 270 T CA -0.234 61.871 62.100 0.008 0.000 1.067 270 T CB 1.276 70.184 68.868 0.067 0.000 1.235 270 T HN 0.827 nan 8.240 nan 0.000 0.479 271 Q N 1.469 121.265 119.800 -0.005 0.000 2.464 271 Q HA -0.132 4.197 4.340 -0.019 0.000 0.286 271 Q C -0.528 175.475 176.000 0.006 0.000 1.343 271 Q CA 0.940 56.756 55.803 0.022 0.000 0.772 271 Q CB -1.312 27.445 28.738 0.032 0.000 1.160 271 Q HN 0.879 nan 8.270 nan 0.000 0.422 272 D N -0.140 120.258 120.400 -0.003 0.000 2.425 272 D HA 0.340 4.968 4.640 -0.019 0.000 0.274 272 D C 0.345 176.708 176.300 0.105 0.000 1.242 272 D CA 0.027 54.052 54.000 0.042 0.000 1.060 272 D CB 0.259 41.074 40.800 0.025 0.000 1.112 272 D HN 0.250 nan 8.370 nan 0.000 0.561 273 Y N -3.617 116.721 120.300 0.064 0.000 2.650 273 Y HA 0.500 5.039 4.550 -0.019 0.000 0.331 273 Y C -0.657 175.303 175.900 0.100 0.000 1.082 273 Y CA -2.018 56.128 58.100 0.076 0.000 1.171 273 Y CB 0.279 38.767 38.460 0.046 0.000 1.326 273 Y HN 0.410 nan 8.280 nan 0.000 0.513 274 Y N 1.496 121.905 120.300 0.182 0.000 2.402 274 Y HA 0.355 4.895 4.550 -0.018 0.000 0.333 274 Y C 0.821 176.767 175.900 0.076 0.000 1.076 274 Y CA 0.393 58.532 58.100 0.066 0.000 1.299 274 Y CB 1.262 39.765 38.460 0.073 0.000 1.197 274 Y HN 0.847 nan 8.280 nan 0.000 0.517 275 T N 0.394 114.527 114.554 -0.702 0.000 3.132 275 T HA 0.204 4.542 4.350 -0.019 0.000 0.274 275 T C 1.473 175.693 174.700 -0.800 0.000 1.011 275 T CA 0.193 61.893 62.100 -0.667 0.000 0.899 275 T CB 0.069 68.496 68.868 -0.734 0.000 1.089 275 T HN 0.769 nan 8.240 nan 0.000 0.543 276 G N 1.187 109.072 108.800 -1.525 0.000 2.598 276 G HA2 0.039 3.987 3.960 -0.019 0.000 0.215 276 G HA3 0.039 3.987 3.960 -0.019 0.000 0.215 276 G C 0.072 174.872 174.900 -0.166 0.000 1.131 276 G CA -0.061 44.631 45.100 -0.679 0.000 0.785 276 G HN 0.439 nan 8.290 nan 0.000 0.539 277 D N 0.384 120.716 120.400 -0.113 0.000 2.350 277 D HA 0.216 4.845 4.640 -0.019 0.000 0.249 277 D C -0.999 175.328 176.300 0.046 0.000 1.119 277 D CA -1.916 52.137 54.000 0.089 0.000 0.886 277 D CB 1.819 42.720 40.800 0.167 0.000 1.195 277 D HN 0.041 nan 8.370 nan 0.000 0.437 278 P HA -0.097 nan 4.420 nan 0.000 0.223 278 P C 0.265 177.593 177.300 0.045 0.000 1.151 278 P CA 0.807 63.932 63.100 0.042 0.000 0.787 278 P CB 0.311 32.029 31.700 0.030 0.000 0.788 279 D N -1.416 119.014 120.400 0.050 0.000 2.358 279 D HA -0.012 4.617 4.640 -0.019 0.000 0.224 279 D C 0.274 176.607 176.300 0.055 0.000 1.123 279 D CA -0.822 53.207 54.000 0.048 0.000 0.833 279 D CB -1.579 39.247 40.800 0.043 0.000 0.946 279 D HN -0.030 nan 8.370 nan 0.000 0.505 280 N N 2.111 120.847 118.700 0.059 0.000 2.223 280 N HA -0.028 4.701 4.740 -0.019 0.000 0.271 280 N C -2.367 173.186 175.510 0.071 0.000 1.315 280 N CA -0.557 52.532 53.050 0.065 0.000 0.835 280 N CB 0.393 38.911 38.487 0.052 0.000 1.066 280 N HN -0.027 nan 8.380 nan 0.000 0.486 281 P HA 0.059 nan 4.420 nan 0.000 0.270 281 P C -0.614 176.722 177.300 0.061 0.000 1.242 281 P CA -0.220 62.906 63.100 0.043 0.000 0.768 281 P CB 0.262 31.969 31.700 0.012 0.000 0.820 282 T N 1.793 116.387 114.554 0.066 0.000 2.918 282 T HA 0.477 4.816 4.350 -0.019 0.000 0.302 282 T C 0.238 174.973 174.700 0.058 0.000 1.045 282 T CA -0.498 61.654 62.100 0.086 0.000 1.114 282 T CB 0.315 69.236 68.868 0.089 0.000 0.965 282 T HN 0.157 nan 8.240 nan 0.000 0.540 283 I N 1.932 122.553 120.570 0.084 0.000 2.436 283 I HA 0.349 4.507 4.170 -0.019 0.000 0.289 283 I C -0.150 176.028 176.117 0.102 0.000 1.010 283 I CA -0.896 60.422 61.300 0.030 0.000 1.098 283 I CB 2.295 40.315 38.000 0.033 0.000 1.266 283 I HN 0.660 nan 8.210 nan 0.000 0.434 284 T N 4.096 118.668 114.554 0.030 0.000 2.786 284 T HA 0.416 4.754 4.350 -0.019 0.000 0.283 284 T C -1.019 173.720 174.700 0.065 0.000 0.992 284 T CA -0.456 61.727 62.100 0.138 0.000 0.954 284 T CB 0.668 69.605 68.868 0.115 0.000 0.934 284 T HN 0.287 nan 8.240 nan 0.000 0.440 285 W N 2.228 123.572 121.300 0.073 0.000 2.516 285 W HA 0.455 5.103 4.660 -0.020 0.000 0.343 285 W C 0.716 177.302 176.519 0.111 0.000 1.094 285 W CA -0.884 56.509 57.345 0.080 0.000 1.250 285 W CB 0.641 30.120 29.460 0.031 0.000 1.308 285 W HN 0.480 nan 8.180 nan 0.000 0.588 286 N N 1.141 120.055 118.700 0.357 0.000 2.529 286 N HA 0.017 4.745 4.740 -0.019 0.000 0.278 286 N C 0.729 176.349 175.510 0.183 0.000 1.146 286 N CA -0.069 53.163 53.050 0.303 0.000 0.980 286 N CB 1.833 40.569 38.487 0.415 0.000 1.124 286 N HN 0.480 nan 8.380 nan 0.000 0.458 287 V N 4.148 124.073 119.914 0.018 0.000 2.720 287 V HA -0.148 3.961 4.120 -0.019 0.000 0.256 287 V C 1.407 177.272 176.094 -0.382 0.000 1.082 287 V CA 1.581 63.702 62.300 -0.298 0.000 1.101 287 V CB -0.792 30.552 31.823 -0.799 0.000 0.693 287 V HN 0.676 nan 8.190 nan 0.000 0.479 288 H N -1.240 117.806 119.070 -0.040 0.000 2.539 288 H HA 0.174 4.718 4.556 -0.019 0.000 0.269 288 H C 0.412 175.330 175.328 -0.683 0.000 0.980 288 H CA 0.176 56.151 56.048 -0.121 0.000 1.152 288 H CB 0.146 30.069 29.762 0.269 0.000 1.407 288 H HN 0.412 nan 8.280 nan 0.000 0.564 289 D N 1.583 121.624 120.400 -0.597 0.000 2.344 289 D HA -0.074 4.555 4.640 -0.019 0.000 0.253 289 D C 1.029 177.092 176.300 -0.394 0.000 1.255 289 D CA -0.023 53.463 54.000 -0.857 0.000 0.894 289 D CB 0.372 41.121 40.800 -0.085 0.000 1.067 289 D HN 0.081 nan 8.370 nan 0.000 0.492 290 N N 2.787 121.249 118.700 -0.396 0.000 2.609 290 N HA -0.102 4.627 4.740 -0.019 0.000 0.190 290 N C 0.930 176.397 175.510 -0.072 0.000 1.157 290 N CA 0.836 53.786 53.050 -0.167 0.000 0.918 290 N CB 0.221 38.673 38.487 -0.058 0.000 0.978 290 N HN 0.492 nan 8.380 nan 0.000 0.448 291 Q N -0.872 118.922 119.800 -0.010 0.000 2.282 291 Q HA 0.084 4.413 4.340 -0.019 0.000 0.206 291 Q C 1.557 177.618 176.000 0.103 0.000 0.878 291 Q CA -0.172 55.685 55.803 0.091 0.000 0.944 291 Q CB 0.441 29.225 28.738 0.076 0.000 1.100 291 Q HN 0.490 nan 8.270 nan 0.000 0.509 292 R N 0.399 120.849 120.500 -0.083 0.000 2.090 292 R HA -0.012 4.317 4.340 -0.019 0.000 0.228 292 R C 1.625 177.546 176.300 -0.633 0.000 1.110 292 R CA 0.906 56.661 56.100 -0.576 0.000 0.973 292 R CB 0.066 30.184 30.300 -0.304 0.000 0.869 292 R HN 0.060 nan 8.270 nan 0.000 0.440 293 R N -0.077 120.216 120.500 -0.344 0.000 2.121 293 R HA 0.097 4.425 4.340 -0.019 0.000 0.206 293 R C -0.220 175.958 176.300 -0.203 0.000 1.094 293 R CA 0.654 56.557 56.100 -0.328 0.000 1.055 293 R CB 0.237 30.332 30.300 -0.342 0.000 0.964 293 R HN 0.158 nan 8.270 nan 0.000 0.473 294 D N -0.333 119.986 120.400 -0.135 0.000 2.425 294 D HA 0.027 4.656 4.640 -0.019 0.000 0.240 294 D C 0.281 176.583 176.300 0.003 0.000 1.080 294 D CA -0.455 53.510 54.000 -0.058 0.000 0.836 294 D CB 0.749 41.532 40.800 -0.029 0.000 1.125 294 D HN 0.148 nan 8.370 nan 0.000 0.525 295 W N 4.662 125.798 121.300 -0.274 0.000 2.392 295 W HA -0.111 4.537 4.660 -0.020 0.000 0.279 295 W C 0.088 176.661 176.519 0.089 0.000 1.225 295 W CA 0.224 57.495 57.345 -0.123 0.000 1.233 295 W CB 0.105 29.467 29.460 -0.164 0.000 1.122 295 W HN 0.606 nan 8.180 nan 0.000 0.561 296 W N 0.294 121.640 121.300 0.076 0.000 3.180 296 W HA 0.258 4.908 4.660 -0.018 0.000 0.254 296 W C 1.865 178.351 176.519 -0.055 0.000 1.318 296 W CA 0.791 58.108 57.345 -0.047 0.000 1.608 296 W CB -1.548 27.921 29.460 0.015 0.000 1.124 296 W HN 0.243 nan 8.180 nan 0.000 0.694 297 G N 0.637 109.503 108.800 0.111 0.000 2.176 297 G HA2 -0.289 3.659 3.960 -0.019 0.000 0.253 297 G HA3 -0.289 3.659 3.960 -0.019 0.000 0.253 297 G C 0.365 175.285 174.900 0.034 0.000 0.979 297 G CA -0.121 45.010 45.100 0.052 0.000 0.641 297 G HN 0.163 nan 8.290 nan 0.000 0.530 298 N N 2.046 120.793 118.700 0.078 0.000 2.479 298 N HA 0.345 5.074 4.740 -0.019 0.000 0.257 298 N C -1.950 173.554 175.510 -0.010 0.000 1.232 298 N CA -0.635 52.449 53.050 0.058 0.000 0.920 298 N CB 0.956 39.503 38.487 0.100 0.000 1.105 298 N HN 0.264 nan 8.380 nan 0.000 0.444 299 P HA 0.078 nan 4.420 nan 0.000 0.274 299 P C -0.516 176.744 177.300 -0.067 0.000 1.231 299 P CA -0.284 62.785 63.100 -0.052 0.000 0.790 299 P CB 0.776 32.462 31.700 -0.022 0.000 0.951 300 V N 3.414 123.281 119.914 -0.077 0.000 2.408 300 V HA 0.066 4.174 4.120 -0.019 0.000 0.267 300 V C 0.929 176.979 176.094 -0.074 0.000 1.047 300 V CA -0.637 61.563 62.300 -0.166 0.000 0.937 300 V CB 0.927 32.585 31.823 -0.276 0.000 0.999 300 V HN 0.439 nan 8.190 nan 0.000 0.472 301 V N 5.532 125.396 119.914 -0.084 0.000 2.599 301 V HA 0.192 4.300 4.120 -0.019 0.000 0.300 301 V C -0.876 175.258 176.094 0.066 0.000 1.034 301 V CA -0.780 61.517 62.300 -0.006 0.000 1.115 301 V CB 0.472 32.297 31.823 0.003 0.000 0.934 301 V HN 0.717 nan 8.190 nan 0.000 0.485 302 P HA -0.131 nan 4.420 nan 0.000 0.221 302 P C 1.744 179.147 177.300 0.172 0.000 1.145 302 P CA 1.880 65.098 63.100 0.196 0.000 0.795 302 P CB -0.002 31.781 31.700 0.138 0.000 0.775 303 S N -2.406 113.354 115.700 0.101 0.000 2.423 303 S HA -0.159 4.299 4.470 -0.019 0.000 0.231 303 S C 1.922 176.551 174.600 0.048 0.000 1.014 303 S CA 0.219 58.455 58.200 0.060 0.000 0.965 303 S CB -1.607 61.607 63.200 0.024 0.000 0.785 303 S HN 0.186 nan 8.310 nan 0.000 0.495 304 W N 1.193 122.415 121.300 -0.130 0.000 2.402 304 W HA 0.001 4.650 4.660 -0.018 0.000 0.286 304 W C 1.414 177.880 176.519 -0.088 0.000 1.221 304 W CA 1.025 58.249 57.345 -0.201 0.000 1.257 304 W CB -0.170 29.035 29.460 -0.424 0.000 1.120 304 W HN 0.311 nan 8.180 nan 0.000 0.551 305 Y N -1.104 119.363 120.300 0.279 0.000 2.448 305 Y HA -0.022 4.516 4.550 -0.019 0.000 0.289 305 Y C 2.765 178.709 175.900 0.072 0.000 1.114 305 Y CA 1.709 59.923 58.100 0.190 0.000 1.235 305 Y CB -0.950 37.621 38.460 0.186 0.000 1.045 305 Y HN -0.015 nan 8.280 nan 0.000 0.554 306 T N -3.447 111.211 114.554 0.173 0.000 3.023 306 T HA 0.109 4.448 4.350 -0.019 0.000 0.249 306 T C 0.450 175.151 174.700 0.001 0.000 1.050 306 T CA 0.090 62.242 62.100 0.087 0.000 1.088 306 T CB 0.094 69.010 68.868 0.080 0.000 0.946 306 T HN -0.129 nan 8.240 nan 0.000 0.480 307 E N 1.598 121.760 120.200 -0.063 0.000 2.191 307 E HA 0.776 5.115 4.350 -0.019 0.000 0.278 307 E C -0.597 175.863 176.600 -0.233 0.000 0.972 307 E CA -0.559 55.768 56.400 -0.123 0.000 0.804 307 E CB 1.843 31.472 29.700 -0.118 0.000 1.110 307 E HN 0.569 nan 8.360 nan 0.000 0.394 308 A N 1.503 124.219 122.820 -0.174 0.000 2.601 308 A HA 0.541 4.850 4.320 -0.019 0.000 0.291 308 A C -0.766 176.771 177.584 -0.080 0.000 1.075 308 A CA -0.713 51.213 52.037 -0.185 0.000 0.671 308 A CB 1.196 20.109 19.000 -0.145 0.000 1.277 308 A HN 0.408 nan 8.150 nan 0.000 0.417 309 S N 0.679 116.364 115.700 -0.024 0.000 2.586 309 S HA 0.372 4.831 4.470 -0.019 0.000 0.274 309 S C 0.098 174.699 174.600 0.002 0.000 1.281 309 S CA -0.485 57.741 58.200 0.044 0.000 1.035 309 S CB 0.709 64.025 63.200 0.193 0.000 0.962 309 S HN 0.556 nan 8.310 nan 0.000 0.512 310 K N 1.235 121.631 120.400 -0.007 0.000 2.380 310 K HA 0.264 4.573 4.320 -0.019 0.000 0.267 310 K C 0.053 176.614 176.600 -0.066 0.000 0.990 310 K CA -0.317 55.940 56.287 -0.050 0.000 0.946 310 K CB 0.318 32.792 32.500 -0.043 0.000 0.937 310 K HN 0.447 nan 8.250 nan 0.000 0.491 311 V N 0.753 120.583 119.914 -0.139 0.000 2.815 311 V HA 0.551 4.659 4.120 -0.019 0.000 0.314 311 V C -0.669 175.337 176.094 -0.147 0.000 1.064 311 V CA -1.064 61.139 62.300 -0.161 0.000 0.952 311 V CB 1.224 32.882 31.823 -0.275 0.000 1.020 311 V HN 0.563 nan 8.190 nan 0.000 0.439 312 L N 3.019 124.170 121.223 -0.120 0.000 2.334 312 L HA 0.573 4.901 4.340 -0.019 0.000 0.275 312 L C 0.055 176.860 176.870 -0.109 0.000 1.036 312 L CA -0.789 53.991 54.840 -0.099 0.000 0.807 312 L CB 1.556 43.572 42.059 -0.072 0.000 1.231 312 L HN 0.981 nan 8.230 nan 0.000 0.438 313 D N 1.147 121.492 120.400 -0.093 0.000 2.440 313 D HA 0.114 4.743 4.640 -0.019 0.000 0.269 313 D C 0.897 177.160 176.300 -0.062 0.000 1.249 313 D CA -0.416 53.534 54.000 -0.083 0.000 1.055 313 D CB 0.639 41.396 40.800 -0.071 0.000 1.104 313 D HN 0.366 nan 8.370 nan 0.000 0.561 314 L N -0.854 120.341 121.223 -0.046 0.000 2.551 314 L HA -0.007 4.321 4.340 -0.019 0.000 0.228 314 L C 0.714 177.587 176.870 0.005 0.000 1.153 314 L CA 0.820 55.646 54.840 -0.024 0.000 0.851 314 L CB -0.368 41.690 42.059 -0.002 0.000 0.959 314 L HN 0.342 nan 8.230 nan 0.000 0.451 315 D N -0.151 120.246 120.400 -0.005 0.000 2.369 315 D HA 0.121 4.750 4.640 -0.019 0.000 0.211 315 D C 1.520 177.818 176.300 -0.003 0.000 1.077 315 D CA 0.845 54.847 54.000 0.004 0.000 0.842 315 D CB 0.973 41.772 40.800 -0.003 0.000 0.947 315 D HN 0.310 nan 8.370 nan 0.000 0.509 316 G N 1.384 110.175 108.800 -0.015 0.000 2.141 316 G HA2 -0.233 3.715 3.960 -0.019 0.000 0.242 316 G HA3 -0.233 3.715 3.960 -0.019 0.000 0.242 316 G C 0.108 174.992 174.900 -0.026 0.000 0.982 316 G CA -0.396 44.693 45.100 -0.018 0.000 0.662 316 G HN 0.185 nan 8.290 nan 0.000 0.527 317 N N -0.100 118.580 118.700 -0.033 0.000 2.456 317 N HA 0.482 5.210 4.740 -0.019 0.000 0.296 317 N C 0.465 175.942 175.510 -0.055 0.000 1.102 317 N CA -0.444 52.583 53.050 -0.039 0.000 0.924 317 N CB 2.018 40.484 38.487 -0.035 0.000 1.186 317 N HN 0.038 nan 8.380 nan 0.000 0.492 318 V N 2.408 122.288 119.914 -0.055 0.000 2.557 318 V HA -0.076 4.033 4.120 -0.019 0.000 0.301 318 V C 0.891 176.934 176.094 -0.086 0.000 1.026 318 V CA 0.101 62.358 62.300 -0.071 0.000 1.137 318 V CB 0.101 31.888 31.823 -0.060 0.000 0.917 318 V HN 0.448 nan 8.190 nan 0.000 0.484 319 Q N 3.529 123.257 119.800 -0.118 0.000 2.311 319 Q HA 0.104 4.433 4.340 -0.019 0.000 0.272 319 Q C 0.363 176.288 176.000 -0.125 0.000 1.012 319 Q CA 0.177 55.897 55.803 -0.139 0.000 0.891 319 Q CB 0.576 29.188 28.738 -0.211 0.000 1.201 319 Q HN 0.698 nan 8.270 nan 0.000 0.391 320 E N 2.287 122.425 120.200 -0.104 0.000 2.452 320 E HA -0.011 4.327 4.350 -0.019 0.000 0.261 320 E C -0.439 176.102 176.600 -0.099 0.000 0.987 320 E CA 0.106 56.455 56.400 -0.086 0.000 0.926 320 E CB 0.518 30.175 29.700 -0.072 0.000 0.934 320 E HN 0.412 nan 8.360 nan 0.000 0.452 321 I N 5.237 125.758 120.570 -0.082 0.000 2.342 321 I HA 0.183 4.342 4.170 -0.019 0.000 0.291 321 I C -0.049 176.033 176.117 -0.058 0.000 1.010 321 I CA -0.223 61.030 61.300 -0.078 0.000 1.308 321 I CB 0.852 38.812 38.000 -0.066 0.000 1.400 321 I HN 0.353 nan 8.210 nan 0.000 0.488 322 I N 6.602 127.139 120.570 -0.055 0.000 2.354 322 I HA 0.229 4.388 4.170 -0.019 0.000 0.292 322 I C 0.212 176.313 176.117 -0.026 0.000 0.989 322 I CA -0.556 60.720 61.300 -0.040 0.000 1.188 322 I CB 0.989 38.964 38.000 -0.042 0.000 1.342 322 I HN 0.500 nan 8.210 nan 0.000 0.457 323 E N 5.646 125.834 120.200 -0.020 0.000 2.338 323 E HA 0.169 4.507 4.350 -0.019 0.000 0.272 323 E C -0.153 176.442 176.600 -0.007 0.000 1.029 323 E CA -0.566 55.828 56.400 -0.011 0.000 0.872 323 E CB 1.188 30.884 29.700 -0.008 0.000 1.015 323 E HN 0.396 nan 8.360 nan 0.000 0.417 324 R N 1.482 121.982 120.500 -0.000 0.000 2.442 324 R HA 0.016 4.344 4.340 -0.019 0.000 0.291 324 R C 0.970 177.269 176.300 -0.002 0.000 1.069 324 R CA 0.385 56.484 56.100 -0.002 0.000 1.022 324 R CB 0.490 30.794 30.300 0.006 0.000 0.976 324 R HN 0.627 nan 8.270 nan 0.000 0.443 325 T N -0.553 113.995 114.554 -0.010 0.000 3.040 325 T HA 0.056 4.395 4.350 -0.019 0.000 0.252 325 T C 0.387 175.079 174.700 -0.013 0.000 1.064 325 T CA -0.225 61.871 62.100 -0.007 0.000 1.110 325 T CB 0.093 68.955 68.868 -0.009 0.000 0.921 325 T HN 0.489 nan 8.240 nan 0.000 0.480 326 D N 2.808 123.188 120.400 -0.034 0.000 2.370 326 D HA 0.118 4.747 4.640 -0.019 0.000 0.235 326 D C 0.046 176.325 176.300 -0.036 0.000 1.228 326 D CA 0.230 54.191 54.000 -0.064 0.000 0.884 326 D CB 0.170 40.889 40.800 -0.134 0.000 1.201 326 D HN 0.286 nan 8.370 nan 0.000 0.456 327 D N -0.539 119.843 120.400 -0.030 0.000 2.419 327 D HA 0.018 4.646 4.640 -0.019 0.000 0.236 327 D C 0.157 176.552 176.300 0.159 0.000 1.165 327 D CA 0.335 54.386 54.000 0.084 0.000 0.882 327 D CB 0.401 41.314 40.800 0.189 0.000 1.201 327 D HN 0.095 nan 8.370 nan 0.000 0.443 328 S N 0.485 116.283 115.700 0.163 0.000 2.457 328 S HA 0.090 4.549 4.470 -0.019 0.000 0.289 328 S C 1.027 175.667 174.600 0.067 0.000 1.163 328 S CA -0.647 57.623 58.200 0.118 0.000 1.078 328 S CB 1.276 64.499 63.200 0.039 0.000 0.987 328 S HN 0.434 nan 8.310 nan 0.000 0.482 329 E N 3.550 123.759 120.200 0.015 0.000 2.070 329 E HA -0.192 4.146 4.350 -0.019 0.000 0.197 329 E C 1.794 178.049 176.600 -0.574 0.000 1.004 329 E CA 1.610 57.806 56.400 -0.340 0.000 0.805 329 E CB -0.186 29.338 29.700 -0.293 0.000 0.744 329 E HN 0.850 nan 8.360 nan 0.000 0.451 330 L N 0.912 121.693 121.223 -0.737 0.000 1.990 330 L HA -0.260 4.069 4.340 -0.019 0.000 0.213 330 L C 2.330 179.069 176.870 -0.219 0.000 1.072 330 L CA 1.775 56.264 54.840 -0.584 0.000 0.755 330 L CB -0.210 41.695 42.059 -0.256 0.000 0.889 330 L HN 0.168 nan 8.230 nan 0.000 0.432 331 E N -0.435 119.697 120.200 -0.114 0.000 2.072 331 E HA -0.173 4.166 4.350 -0.019 0.000 0.191 331 E C 2.168 178.775 176.600 0.012 0.000 0.985 331 E CA 1.738 58.129 56.400 -0.016 0.000 0.801 331 E CB -0.475 29.239 29.700 0.023 0.000 0.750 331 E HN 0.640 nan 8.360 nan 0.000 0.452 332 V N -0.388 119.517 119.914 -0.015 0.000 3.217 332 V HA -0.029 4.080 4.120 -0.019 0.000 0.264 332 V C 2.027 178.161 176.094 0.066 0.000 1.135 332 V CA 1.827 64.167 62.300 0.067 0.000 1.142 332 V CB -0.576 31.280 31.823 0.056 0.000 0.754 332 V HN 0.264 nan 8.190 nan 0.000 0.484 333 T N -0.651 113.865 114.554 -0.063 0.000 3.071 333 T HA 0.252 4.591 4.350 -0.019 0.000 0.239 333 T C 1.563 176.266 174.700 0.005 0.000 0.997 333 T CA 1.029 63.102 62.100 -0.045 0.000 1.134 333 T CB 0.007 68.779 68.868 -0.159 0.000 0.928 333 T HN 0.676 nan 8.240 nan 0.000 0.453 334 I N -1.035 119.532 120.570 -0.004 0.000 4.338 334 I HA 0.577 4.736 4.170 -0.019 0.000 0.329 334 I C 1.104 177.254 176.117 0.055 0.000 1.378 334 I CA -0.918 60.401 61.300 0.032 0.000 1.170 334 I CB -0.043 37.985 38.000 0.047 0.000 1.206 334 I HN 0.229 nan 8.210 nan 0.000 0.432 335 G N 1.069 109.897 108.800 0.047 0.000 2.647 335 G HA2 0.344 4.293 3.960 -0.019 0.000 0.271 335 G HA3 0.344 4.293 3.960 -0.019 0.000 0.271 335 G C 1.039 175.989 174.900 0.083 0.000 1.300 335 G CA 0.269 45.405 45.100 0.060 0.000 0.997 335 G HN 0.320 nan 8.290 nan 0.000 0.533 336 A N -0.924 121.945 122.820 0.080 0.000 1.969 336 A HA 0.042 4.351 4.320 -0.019 0.000 0.218 336 A C 1.346 178.994 177.584 0.108 0.000 1.169 336 A CA 1.798 53.889 52.037 0.089 0.000 0.635 336 A CB -0.009 19.034 19.000 0.072 0.000 0.810 336 A HN 0.465 nan 8.150 nan 0.000 0.445 337 D N -0.414 120.051 120.400 0.109 0.000 2.670 337 D HA 0.287 4.915 4.640 -0.019 0.000 0.255 337 D C 0.586 176.982 176.300 0.160 0.000 1.286 337 D CA 0.337 54.414 54.000 0.128 0.000 0.830 337 D CB 0.109 40.970 40.800 0.101 0.000 1.065 337 D HN 0.321 nan 8.370 nan 0.000 0.486 338 G N 0.215 109.116 108.800 0.169 0.000 2.502 338 G HA2 0.517 4.466 3.960 -0.019 0.000 0.305 338 G HA3 0.517 4.466 3.960 -0.019 0.000 0.305 338 G C -1.160 173.914 174.900 0.291 0.000 1.190 338 G CA -0.433 44.790 45.100 0.204 0.000 0.933 338 G HN 0.098 nan 8.290 nan 0.000 0.503 339 F N -0.167 119.874 119.950 0.151 0.000 2.608 339 F HA 0.640 5.154 4.527 -0.020 0.000 0.309 339 F C -0.387 175.531 175.800 0.197 0.000 1.103 339 F CA -0.646 57.410 58.000 0.093 0.000 0.954 339 F CB 2.141 41.131 39.000 -0.016 0.000 1.267 339 F HN 0.526 nan 8.300 nan 0.000 0.444 340 S N 4.322 119.604 115.700 -0.697 0.000 2.588 340 S HA 0.792 5.251 4.470 -0.019 0.000 0.275 340 S C -1.432 172.724 174.600 -0.740 0.000 1.130 340 S CA -0.660 57.234 58.200 -0.509 0.000 0.855 340 S CB 1.914 64.999 63.200 -0.191 0.000 1.116 340 S HN 0.620 nan 8.310 nan 0.000 0.472 341 F N -1.517 118.238 119.950 -0.325 0.000 2.588 341 F HA 0.740 5.255 4.527 -0.020 0.000 0.314 341 F C 0.721 176.494 175.800 -0.045 0.000 1.069 341 F CA -0.919 56.949 58.000 -0.219 0.000 0.931 341 F CB 0.889 39.874 39.000 -0.024 0.000 1.260 341 F HN 0.448 nan 8.300 nan 0.000 0.465 342 T N -0.253 114.421 114.554 0.200 0.000 2.953 342 T HA 0.215 4.553 4.350 -0.019 0.000 0.247 342 T C 0.509 175.382 174.700 0.289 0.000 1.029 342 T CA 0.617 62.814 62.100 0.161 0.000 1.144 342 T CB -0.106 68.798 68.868 0.061 0.000 0.870 342 T HN 0.458 nan 8.240 nan 0.000 0.446 343 R N 1.034 121.692 120.500 0.263 0.000 2.480 343 R HA 0.662 4.990 4.340 -0.019 0.000 0.306 343 R C -0.717 175.599 176.300 0.027 0.000 0.958 343 R CA -0.578 55.622 56.100 0.166 0.000 0.861 343 R CB 1.490 31.825 30.300 0.060 0.000 1.171 343 R HN 0.263 nan 8.270 nan 0.000 0.445 344 A N 1.743 124.459 122.820 -0.173 0.000 2.561 344 A HA 0.333 4.642 4.320 -0.019 0.000 0.251 344 A C 1.351 178.746 177.584 -0.316 0.000 1.062 344 A CA 1.286 52.947 52.037 -0.627 0.000 0.761 344 A CB -0.534 18.230 19.000 -0.393 0.000 0.986 344 A HN 1.024 nan 8.150 nan 0.000 0.510 345 G N 1.716 110.327 108.800 -0.314 0.000 2.217 345 G HA2 -0.208 3.741 3.960 -0.019 0.000 0.246 345 G HA3 -0.208 3.741 3.960 -0.019 0.000 0.246 345 G C 0.053 174.917 174.900 -0.061 0.000 0.990 345 G CA 0.452 45.466 45.100 -0.143 0.000 0.627 345 G HN 1.049 nan 8.290 nan 0.000 0.522 346 D N 0.283 120.661 120.400 -0.037 0.000 2.233 346 D HA 0.552 5.180 4.640 -0.019 0.000 0.240 346 D C 1.180 177.512 176.300 0.054 0.000 1.074 346 D CA -0.499 53.505 54.000 0.007 0.000 0.838 346 D CB 1.550 42.351 40.800 0.003 0.000 1.124 346 D HN 0.088 nan 8.370 nan 0.000 0.475 347 E N 2.347 122.584 120.200 0.061 0.000 2.152 347 E HA -0.090 4.248 4.350 -0.019 0.000 0.192 347 E C -0.291 176.337 176.600 0.047 0.000 0.983 347 E CA 0.643 57.107 56.400 0.106 0.000 0.818 347 E CB 0.054 29.811 29.700 0.096 0.000 0.758 347 E HN 0.440 nan 8.360 nan 0.000 0.467 348 D N -0.189 120.217 120.400 0.009 0.000 2.450 348 D HA 0.220 4.848 4.640 -0.019 0.000 0.247 348 D C 0.805 177.060 176.300 -0.076 0.000 1.162 348 D CA 1.277 55.260 54.000 -0.029 0.000 0.879 348 D CB 0.768 41.558 40.800 -0.016 0.000 1.163 348 D HN 0.372 nan 8.370 nan 0.000 0.472 349 G N 2.133 110.836 108.800 -0.163 0.000 2.155 349 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.257 349 G HA3 -0.265 3.684 3.960 -0.019 0.000 0.257 349 G C 0.463 175.029 174.900 -0.557 0.000 0.983 349 G CA 0.734 45.663 45.100 -0.285 0.000 0.676 349 G HN 0.710 nan 8.290 nan 0.000 0.528 350 S N -0.776 114.614 115.700 -0.518 0.000 2.687 350 S HA 0.842 5.300 4.470 -0.019 0.000 0.283 350 S C -0.632 173.463 174.600 -0.843 0.000 1.170 350 S CA -0.747 57.064 58.200 -0.648 0.000 1.008 350 S CB 1.836 64.897 63.200 -0.231 0.000 1.026 350 S HN 0.631 nan 8.310 nan 0.000 0.541 351 Y N -0.270 119.793 120.300 -0.394 0.000 2.386 351 Y HA 0.425 4.964 4.550 -0.019 0.000 0.334 351 Y C -0.029 175.715 175.900 -0.260 0.000 1.002 351 Y CA -0.779 57.200 58.100 -0.201 0.000 1.068 351 Y CB 1.688 40.050 38.460 -0.162 0.000 1.203 351 Y HN 0.714 nan 8.280 nan 0.000 0.443 352 H N 1.732 120.939 119.070 0.228 0.000 2.646 352 H HA 0.408 4.952 4.556 -0.019 0.000 0.328 352 H C 0.770 176.211 175.328 0.189 0.000 0.998 352 H CA -0.258 55.949 56.048 0.265 0.000 1.225 352 H CB 1.874 31.782 29.762 0.243 0.000 1.457 352 H HN 0.989 nan 8.280 nan 0.000 0.505 353 G N 3.454 112.411 108.800 0.262 0.000 2.153 353 G HA2 -0.268 3.681 3.960 -0.019 0.000 0.252 353 G HA3 -0.268 3.681 3.960 -0.019 0.000 0.252 353 G C -0.018 174.969 174.900 0.145 0.000 0.994 353 G CA 0.789 46.000 45.100 0.185 0.000 0.698 353 G HN 0.672 nan 8.290 nan 0.000 0.521 354 Q N -1.898 117.987 119.800 0.142 0.000 2.832 354 Q HA 0.794 5.123 4.340 -0.019 0.000 0.322 354 Q C -0.226 175.803 176.000 0.047 0.000 0.842 354 Q CA -0.640 55.224 55.803 0.102 0.000 0.780 354 Q CB 0.379 29.182 28.738 0.109 0.000 1.411 354 Q HN 1.254 nan 8.270 nan 0.000 0.490 355 A N 0.810 123.636 122.820 0.009 0.000 2.271 355 A HA 0.707 5.015 4.320 -0.019 0.000 0.288 355 A C 0.097 177.477 177.584 -0.341 0.000 1.094 355 A CA -0.083 51.902 52.037 -0.086 0.000 0.828 355 A CB 0.466 19.483 19.000 0.027 0.000 1.091 355 A HN 0.734 nan 8.150 nan 0.000 0.493 356 S N 0.437 115.789 115.700 -0.580 0.000 2.589 356 S HA 0.365 4.823 4.470 -0.019 0.000 0.265 356 S C 0.066 174.424 174.600 -0.404 0.000 1.342 356 S CA 0.133 57.679 58.200 -1.090 0.000 1.005 356 S CB 0.433 63.160 63.200 -0.789 0.000 0.909 356 S HN 0.767 nan 8.310 nan 0.000 0.555 357 K N -0.076 120.156 120.400 -0.279 0.000 3.391 357 K HA -0.173 4.135 4.320 -0.019 0.000 0.307 357 K C 0.868 177.333 176.600 -0.224 0.000 1.304 357 K CA 0.943 57.184 56.287 -0.076 0.000 0.904 357 K CB -2.329 30.202 32.500 0.051 0.000 1.293 357 K HN 1.916 nan 8.250 nan 0.000 0.470 358 G N -0.494 108.160 108.800 -0.244 0.000 2.163 358 G HA2 -0.231 3.718 3.960 -0.019 0.000 0.213 358 G HA3 -0.231 3.718 3.960 -0.019 0.000 0.213 358 G C -0.206 174.387 174.900 -0.512 0.000 0.991 358 G CA -0.018 44.855 45.100 -0.378 0.000 0.653 358 G HN 0.136 nan 8.290 nan 0.000 0.518 359 F N 1.116 121.050 119.950 -0.027 0.000 2.480 359 F HA 0.706 5.221 4.527 -0.019 0.000 0.329 359 F C 0.745 176.542 175.800 -0.006 0.000 1.091 359 F CA -0.790 57.201 58.000 -0.015 0.000 0.972 359 F CB 1.626 40.612 39.000 -0.023 0.000 1.150 359 F HN -0.117 nan 8.300 nan 0.000 0.467 360 K N 1.944 122.483 120.400 0.232 0.000 2.267 360 K HA 0.663 4.972 4.320 -0.019 0.000 0.236 360 K C -1.005 175.677 176.600 0.136 0.000 1.030 360 K CA -0.938 55.438 56.287 0.148 0.000 0.930 360 K CB 1.291 33.859 32.500 0.113 0.000 1.182 360 K HN 0.457 nan 8.250 nan 0.000 0.474 361 L N 1.170 122.450 121.223 0.096 0.000 2.289 361 L HA 0.348 4.676 4.340 -0.019 0.000 0.285 361 L C 0.776 177.684 176.870 0.063 0.000 1.049 361 L CA -0.723 54.161 54.840 0.073 0.000 0.804 361 L CB 1.172 43.274 42.059 0.071 0.000 1.195 361 L HN 0.727 nan 8.230 nan 0.000 0.428 362 G N 0.000 108.829 108.800 0.048 0.000 5.446 362 G HA2 0.000 3.949 3.960 -0.019 0.000 0.244 362 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 362 G CA 0.000 45.124 45.100 0.040 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925