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 3bza_1_B 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 0.000 176.593 176.600 -0.012 0.000 1.382 4 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 4 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 5 I N 5.615 126.183 120.570 -0.002 0.000 2.337 5 I HA 0.255 4.411 4.170 -0.022 0.000 0.291 5 I C -1.878 174.236 176.117 -0.004 0.000 1.046 5 I CA -1.614 59.677 61.300 -0.014 0.000 1.324 5 I CB 0.631 38.626 38.000 -0.008 0.000 1.409 5 I HN 0.235 nan 8.210 nan 0.000 0.494 6 P HA 0.063 nan 4.420 nan 0.000 0.274 6 P C -0.840 176.429 177.300 -0.052 0.000 1.231 6 P CA -0.628 62.449 63.100 -0.038 0.000 0.790 6 P CB 0.813 32.480 31.700 -0.054 0.000 0.951 7 K N 3.197 123.575 120.400 -0.037 0.000 2.349 7 K HA 0.257 4.564 4.320 -0.022 0.000 0.289 7 K C -2.095 174.446 176.600 -0.099 0.000 1.064 7 K CA -1.575 54.687 56.287 -0.041 0.000 0.947 7 K CB -0.296 32.206 32.500 0.002 0.000 1.007 7 K HN 0.299 nan 8.250 nan 0.000 0.478 8 P HA -0.040 nan 4.420 nan 0.000 0.270 8 P C 0.597 177.832 177.300 -0.108 0.000 1.223 8 P CA -0.516 62.431 63.100 -0.255 0.000 0.785 8 P CB 0.806 32.139 31.700 -0.612 0.000 0.923 9 V N 0.629 120.493 119.914 -0.082 0.000 2.453 9 V HA -0.094 4.013 4.120 -0.022 0.000 0.247 9 V C 1.205 177.296 176.094 -0.004 0.000 1.048 9 V CA 1.630 63.910 62.300 -0.033 0.000 1.049 9 V CB -1.071 30.733 31.823 -0.030 0.000 0.672 9 V HN 0.688 nan 8.190 nan 0.000 0.457 10 A N 2.252 125.067 122.820 -0.009 0.000 2.531 10 A HA 0.321 4.628 4.320 -0.022 0.000 0.236 10 A C -1.957 175.715 177.584 0.147 0.000 1.062 10 A CA -0.657 51.411 52.037 0.053 0.000 0.760 10 A CB -0.502 18.531 19.000 0.056 0.000 0.995 10 A HN 0.328 nan 8.150 nan 0.000 0.501 11 P HA 0.332 nan 4.420 nan 0.000 0.275 11 P C -0.182 177.129 177.300 0.019 0.000 1.228 11 P CA 0.016 63.153 63.100 0.061 0.000 0.786 11 P CB 0.875 32.574 31.700 -0.002 0.000 0.927 12 A N 5.020 127.745 122.820 -0.158 0.000 2.445 12 A HA 0.389 4.696 4.320 -0.022 0.000 0.242 12 A C -1.875 175.468 177.584 -0.401 0.000 1.075 12 A CA -1.168 50.496 52.037 -0.621 0.000 0.777 12 A CB -1.249 17.366 19.000 -0.641 0.000 1.013 12 A HN 0.454 nan 8.150 nan 0.000 0.493 13 P HA 0.048 nan 4.420 nan 0.000 0.268 13 P C -0.820 176.324 177.300 -0.261 0.000 1.205 13 P CA -0.096 62.823 63.100 -0.302 0.000 0.771 13 P CB 0.533 32.007 31.700 -0.376 0.000 0.858 14 D N 2.931 123.229 120.400 -0.169 0.000 2.352 14 D HA 0.182 4.809 4.640 -0.022 0.000 0.245 14 D C -0.201 176.025 176.300 -0.122 0.000 1.224 14 D CA -0.202 53.708 54.000 -0.150 0.000 0.879 14 D CB -0.447 40.292 40.800 -0.101 0.000 1.057 14 D HN 0.199 nan 8.370 nan 0.000 0.491 15 I N 4.938 125.399 120.570 -0.181 0.000 2.342 15 I HA 0.072 4.229 4.170 -0.022 0.000 0.291 15 I C 1.559 177.587 176.117 -0.148 0.000 1.010 15 I CA -0.610 60.606 61.300 -0.141 0.000 1.308 15 I CB 1.666 39.504 38.000 -0.269 0.000 1.400 15 I HN 0.314 nan 8.210 nan 0.000 0.488 16 L N 6.024 127.210 121.223 -0.062 0.000 2.084 16 L HA 0.154 4.481 4.340 -0.022 0.000 0.202 16 L C 0.668 177.517 176.870 -0.034 0.000 1.074 16 L CA 0.777 55.594 54.840 -0.039 0.000 0.757 16 L CB -0.141 41.916 42.059 -0.002 0.000 0.918 16 L HN 0.694 nan 8.230 nan 0.000 0.444 17 R N -1.568 118.934 120.500 0.004 0.000 2.828 17 R HA 0.280 4.607 4.340 -0.022 0.000 0.280 17 R C -0.825 175.544 176.300 0.115 0.000 1.020 17 R CA -0.850 55.272 56.100 0.037 0.000 0.855 17 R CB 0.190 30.483 30.300 -0.011 0.000 1.278 17 R HN 0.052 nan 8.270 nan 0.000 0.495 18 C N -0.021 119.302 119.300 0.038 0.000 2.679 18 C HA 0.725 5.172 4.460 -0.022 0.000 0.417 18 C C 1.266 176.111 174.990 -0.241 0.000 1.302 18 C CA 0.377 59.220 59.018 -0.292 0.000 1.973 18 C CB 0.265 27.476 27.740 -0.882 0.000 2.715 18 C HN 0.957 nan 8.230 nan 0.000 0.628 19 A N 2.196 124.914 122.820 -0.168 0.000 1.917 19 A HA 0.592 4.898 4.320 -0.022 0.000 0.200 19 A C 0.203 177.890 177.584 0.173 0.000 1.671 19 A CA 0.624 52.684 52.037 0.039 0.000 1.034 19 A CB 0.077 19.234 19.000 0.262 0.000 1.057 19 A HN 1.696 nan 8.150 nan 0.000 0.507 20 Y N -2.906 117.447 120.300 0.088 0.000 2.624 20 Y HA 0.741 5.277 4.550 -0.023 0.000 0.334 20 Y C -0.850 175.102 175.900 0.087 0.000 1.155 20 Y CA -1.157 57.012 58.100 0.115 0.000 1.046 20 Y CB 0.612 39.189 38.460 0.196 0.000 1.316 20 Y HN 0.441 nan 8.280 nan 0.000 0.457 21 A N 1.902 124.812 122.820 0.150 0.000 2.365 21 A HA 0.622 4.929 4.320 -0.022 0.000 0.318 21 A C -1.279 176.324 177.584 0.032 0.000 1.091 21 A CA -0.781 51.181 52.037 -0.125 0.000 0.763 21 A CB 1.567 20.466 19.000 -0.168 0.000 1.248 21 A HN 0.808 nan 8.150 nan 0.000 0.442 22 E N 2.445 122.597 120.200 -0.079 0.000 2.109 22 E HA 0.549 4.886 4.350 -0.022 0.000 0.278 22 E C -1.506 174.999 176.600 -0.159 0.000 0.954 22 E CA -0.330 56.030 56.400 -0.066 0.000 0.779 22 E CB 0.642 30.335 29.700 -0.011 0.000 1.093 22 E HN 0.617 nan 8.360 nan 0.000 0.401 23 L N 4.693 125.804 121.223 -0.187 0.000 2.313 23 L HA 0.411 4.738 4.340 -0.022 0.000 0.283 23 L C -0.418 176.376 176.870 -0.126 0.000 1.013 23 L CA -1.209 53.488 54.840 -0.238 0.000 0.816 23 L CB 1.781 43.625 42.059 -0.358 0.000 1.236 23 L HN 0.365 nan 8.230 nan 0.000 0.419 24 V N 4.125 124.003 119.914 -0.059 0.000 2.555 24 V HA 0.271 4.378 4.120 -0.022 0.000 0.286 24 V C 0.265 176.429 176.094 0.116 0.000 1.044 24 V CA -0.404 61.903 62.300 0.012 0.000 1.026 24 V CB 1.449 33.279 31.823 0.012 0.000 0.981 24 V HN 0.558 nan 8.190 nan 0.000 0.480 25 V N 1.878 121.837 119.914 0.074 0.000 3.001 25 V HA 0.650 4.757 4.120 -0.022 0.000 0.314 25 V C 0.675 176.790 176.094 0.036 0.000 1.099 25 V CA 0.154 62.508 62.300 0.091 0.000 0.989 25 V CB 1.677 33.562 31.823 0.102 0.000 1.040 25 V HN 0.830 nan 8.190 nan 0.000 0.434 26 T N -2.241 112.321 114.554 0.014 0.000 3.031 26 T HA 0.136 4.473 4.350 -0.022 0.000 0.254 26 T C 0.445 175.145 174.700 -0.000 0.000 1.060 26 T CA 1.156 63.254 62.100 -0.003 0.000 1.135 26 T CB -0.046 68.809 68.868 -0.023 0.000 0.896 26 T HN 0.816 nan 8.240 nan 0.000 0.472 27 D N 0.441 120.844 120.400 0.004 0.000 2.440 27 D HA 0.263 4.890 4.640 -0.022 0.000 0.252 27 D C 0.626 176.940 176.300 0.023 0.000 1.180 27 D CA -0.586 53.419 54.000 0.008 0.000 0.894 27 D CB 1.736 42.535 40.800 -0.001 0.000 1.111 27 D HN 0.023 nan 8.370 nan 0.000 0.544 28 L N 4.614 125.850 121.223 0.022 0.000 2.046 28 L HA -0.042 4.285 4.340 -0.022 0.000 0.208 28 L C 2.202 179.096 176.870 0.040 0.000 1.077 28 L CA 2.307 57.165 54.840 0.030 0.000 0.747 28 L CB -0.441 41.627 42.059 0.016 0.000 0.896 28 L HN 0.531 nan 8.230 nan 0.000 0.432 29 A N -1.002 121.835 122.820 0.028 0.000 1.902 29 A HA -0.183 4.124 4.320 -0.022 0.000 0.217 29 A C 2.283 179.892 177.584 0.042 0.000 1.181 29 A CA 1.570 53.624 52.037 0.029 0.000 0.623 29 A CB -0.441 18.568 19.000 0.016 0.000 0.818 29 A HN 0.366 nan 8.150 nan 0.000 0.443 30 K N 0.140 120.563 120.400 0.038 0.000 2.057 30 K HA -0.046 4.261 4.320 -0.022 0.000 0.206 30 K C 2.280 178.928 176.600 0.080 0.000 1.050 30 K CA 1.428 57.740 56.287 0.041 0.000 0.935 30 K CB -0.493 32.016 32.500 0.013 0.000 0.715 30 K HN 0.456 nan 8.250 nan 0.000 0.439 31 S N 0.959 116.723 115.700 0.106 0.000 2.382 31 S HA -0.120 4.337 4.470 -0.022 0.000 0.228 31 S C 1.964 176.744 174.600 0.299 0.000 1.027 31 S CA 0.945 59.278 58.200 0.222 0.000 0.991 31 S CB -0.113 63.226 63.200 0.232 0.000 0.823 31 S HN 0.309 nan 8.310 nan 0.000 0.469 32 R N 1.480 122.085 120.500 0.175 0.000 2.081 32 R HA -0.077 4.250 4.340 -0.022 0.000 0.235 32 R C 1.686 178.055 176.300 0.115 0.000 1.131 32 R CA 1.374 57.559 56.100 0.141 0.000 0.960 32 R CB -0.262 30.079 30.300 0.068 0.000 0.856 32 R HN 0.298 nan 8.270 nan 0.000 0.436 33 N N 0.202 118.956 118.700 0.091 0.000 2.104 33 N HA -0.204 4.523 4.740 -0.022 0.000 0.190 33 N C 1.422 176.962 175.510 0.050 0.000 1.024 33 N CA 1.235 54.318 53.050 0.055 0.000 0.853 33 N CB -0.458 38.059 38.487 0.051 0.000 1.008 33 N HN 0.177 nan 8.380 nan 0.000 0.424 34 F N 0.509 120.404 119.950 -0.092 0.000 2.060 34 F HA -0.131 4.386 4.527 -0.017 0.000 0.295 34 F C 1.858 177.499 175.800 -0.264 0.000 1.120 34 F CA 1.336 59.198 58.000 -0.230 0.000 1.205 34 F CB -0.514 38.258 39.000 -0.380 0.000 0.986 34 F HN -0.036 nan 8.300 nan 0.000 0.470 35 Y N -0.964 119.362 120.300 0.042 0.000 2.395 35 Y HA -0.056 4.482 4.550 -0.020 0.000 0.293 35 Y C 2.182 177.970 175.900 -0.185 0.000 1.123 35 Y CA 1.182 59.218 58.100 -0.107 0.000 1.227 35 Y CB -0.556 37.910 38.460 0.012 0.000 1.012 35 Y HN -0.079 nan 8.280 nan 0.000 0.552 36 V N -0.873 119.044 119.914 0.006 0.000 2.490 36 V HA -0.111 3.996 4.120 -0.022 0.000 0.238 36 V C 1.630 177.653 176.094 -0.118 0.000 1.056 36 V CA 1.366 63.625 62.300 -0.068 0.000 1.075 36 V CB -0.340 31.466 31.823 -0.029 0.000 0.746 36 V HN 0.178 nan 8.190 nan 0.000 0.479 37 D N 0.479 120.825 120.400 -0.090 0.000 2.117 37 D HA -0.101 4.526 4.640 -0.022 0.000 0.198 37 D C 2.103 178.315 176.300 -0.146 0.000 0.982 37 D CA 1.329 55.271 54.000 -0.097 0.000 0.828 37 D CB -0.034 40.731 40.800 -0.057 0.000 0.967 37 D HN 0.297 nan 8.370 nan 0.000 0.464 38 V N 0.849 120.636 119.914 -0.212 0.000 2.331 38 V HA -0.078 4.029 4.120 -0.022 0.000 0.242 38 V C 2.470 178.365 176.094 -0.332 0.000 1.034 38 V CA 0.910 63.041 62.300 -0.282 0.000 1.027 38 V CB -0.229 31.358 31.823 -0.393 0.000 0.667 38 V HN 0.126 nan 8.190 nan 0.000 0.457 39 L N 0.155 121.128 121.223 -0.416 0.000 2.446 39 L HA 0.300 4.627 4.340 -0.022 0.000 0.219 39 L C 1.793 178.483 176.870 -0.300 0.000 1.116 39 L CA 0.921 55.530 54.840 -0.384 0.000 0.844 39 L CB -0.342 41.437 42.059 -0.466 0.000 0.970 39 L HN 0.610 nan 8.230 nan 0.000 0.457 40 G N 0.804 109.441 108.800 -0.272 0.000 2.148 40 G HA2 -0.281 3.666 3.960 -0.022 0.000 0.254 40 G HA3 -0.281 3.666 3.960 -0.022 0.000 0.254 40 G C 0.320 174.971 174.900 -0.415 0.000 0.981 40 G CA -0.115 44.804 45.100 -0.303 0.000 0.670 40 G HN 0.214 nan 8.290 nan 0.000 0.528 41 L N 1.027 122.062 121.223 -0.314 0.000 2.483 41 L HA 0.255 4.582 4.340 -0.022 0.000 0.275 41 L C 1.005 177.682 176.870 -0.322 0.000 1.220 41 L CA -0.342 54.334 54.840 -0.272 0.000 0.833 41 L CB 0.317 42.273 42.059 -0.172 0.000 1.102 41 L HN 0.204 nan 8.230 nan 0.000 0.490 42 H N 1.512 120.583 119.070 0.002 0.000 2.489 42 H HA 0.228 4.772 4.556 -0.020 0.000 0.322 42 H C -0.576 174.758 175.328 0.011 0.000 1.091 42 H CA -0.675 55.385 56.048 0.019 0.000 1.291 42 H CB 1.674 31.463 29.762 0.044 0.000 1.436 42 H HN 0.209 nan 8.280 nan 0.000 0.480 43 V N 3.412 123.384 119.914 0.096 0.000 2.427 43 V HA -0.042 4.065 4.120 -0.022 0.000 0.268 43 V C 1.064 177.194 176.094 0.060 0.000 1.046 43 V CA 0.226 62.563 62.300 0.063 0.000 0.970 43 V CB 1.113 32.955 31.823 0.031 0.000 1.001 43 V HN 0.837 nan 8.190 nan 0.000 0.476 44 S N 3.438 119.163 115.700 0.042 0.000 2.439 44 S HA 0.154 4.611 4.470 -0.022 0.000 0.224 44 S C -0.105 174.553 174.600 0.097 0.000 1.029 44 S CA 0.552 58.720 58.200 -0.053 0.000 0.946 44 S CB 0.074 63.053 63.200 -0.369 0.000 0.797 44 S HN 0.751 nan 8.310 nan 0.000 0.504 45 Y N 0.879 121.194 120.300 0.026 0.000 2.583 45 Y HA 0.400 4.938 4.550 -0.021 0.000 0.330 45 Y C -1.909 174.081 175.900 0.150 0.000 1.185 45 Y CA -1.068 57.059 58.100 0.045 0.000 1.107 45 Y CB 0.752 39.171 38.460 -0.068 0.000 1.344 45 Y HN 0.185 nan 8.280 nan 0.000 0.463 46 E N 3.118 122.930 120.200 -0.647 0.000 2.392 46 E HA 0.618 4.955 4.350 -0.022 0.000 0.279 46 E C -2.023 174.287 176.600 -0.483 0.000 0.964 46 E CA -0.897 55.315 56.400 -0.314 0.000 0.777 46 E CB 3.121 32.749 29.700 -0.119 0.000 1.249 46 E HN 0.494 nan 8.360 nan 0.000 0.449 47 D N 0.199 120.513 120.400 -0.143 0.000 3.009 47 D HA 0.128 4.755 4.640 -0.022 0.000 0.318 47 D C 0.184 176.478 176.300 -0.010 0.000 1.273 47 D CA -0.631 53.325 54.000 -0.072 0.000 1.001 47 D CB 0.109 40.934 40.800 0.041 0.000 1.411 47 D HN 0.510 nan 8.370 nan 0.000 0.577 48 E N -0.920 119.286 120.200 0.010 0.000 2.482 48 E HA 0.046 4.382 4.350 -0.022 0.000 0.196 48 E C 0.546 177.158 176.600 0.020 0.000 1.047 48 E CA 0.427 56.834 56.400 0.011 0.000 0.869 48 E CB -0.070 29.636 29.700 0.011 0.000 0.836 48 E HN 0.270 nan 8.360 nan 0.000 0.520 49 N N 0.024 118.747 118.700 0.038 0.000 2.397 49 N HA 0.067 4.794 4.740 -0.022 0.000 0.190 49 N C 0.073 175.597 175.510 0.024 0.000 1.099 49 N CA 0.425 53.496 53.050 0.036 0.000 0.876 49 N CB 0.811 39.330 38.487 0.052 0.000 1.143 49 N HN 0.100 nan 8.380 nan 0.000 0.468 50 Q N 0.089 119.917 119.800 0.047 0.000 2.416 50 Q HA 0.571 4.898 4.340 -0.022 0.000 0.281 50 Q C -1.246 174.766 176.000 0.020 0.000 1.067 50 Q CA -0.485 55.313 55.803 -0.008 0.000 0.809 50 Q CB 3.074 31.812 28.738 -0.000 0.000 1.418 50 Q HN -0.007 nan 8.270 nan 0.000 0.411 51 I N 1.493 122.006 120.570 -0.095 0.000 2.466 51 I HA 0.369 4.526 4.170 -0.022 0.000 0.289 51 I C -1.409 174.622 176.117 -0.142 0.000 1.026 51 I CA -0.670 60.617 61.300 -0.022 0.000 1.078 51 I CB 1.338 39.322 38.000 -0.027 0.000 1.249 51 I HN 0.518 nan 8.210 nan 0.000 0.429 52 Y N 6.457 126.744 120.300 -0.023 0.000 2.331 52 Y HA 0.668 5.206 4.550 -0.020 0.000 0.338 52 Y C -0.310 175.569 175.900 -0.036 0.000 0.992 52 Y CA -0.656 57.407 58.100 -0.062 0.000 1.121 52 Y CB 1.394 39.871 38.460 0.029 0.000 1.184 52 Y HN 0.270 nan 8.280 nan 0.000 0.469 53 L N 4.834 126.107 121.223 0.084 0.000 2.370 53 L HA 0.725 5.052 4.340 -0.022 0.000 0.266 53 L C -0.648 176.297 176.870 0.124 0.000 1.002 53 L CA -1.082 53.799 54.840 0.068 0.000 0.818 53 L CB 2.624 44.676 42.059 -0.012 0.000 1.325 53 L HN 0.658 nan 8.230 nan 0.000 0.418 54 R N 0.196 120.772 120.500 0.126 0.000 2.808 54 R HA 0.734 5.061 4.340 -0.022 0.000 0.272 54 R C -0.853 175.569 176.300 0.202 0.000 0.995 54 R CA -0.691 55.499 56.100 0.150 0.000 0.917 54 R CB 1.880 32.223 30.300 0.071 0.000 1.217 54 R HN 0.623 nan 8.270 nan 0.000 0.471 55 S N 0.686 116.519 115.700 0.221 0.000 2.655 55 S HA 0.167 4.624 4.470 -0.022 0.000 0.265 55 S C 0.658 175.415 174.600 0.263 0.000 1.240 55 S CA -0.752 57.608 58.200 0.267 0.000 0.986 55 S CB 0.445 63.823 63.200 0.297 0.000 0.985 55 S HN 0.597 nan 8.310 nan 0.000 0.562 56 F N 1.224 121.247 119.950 0.122 0.000 2.161 56 F HA -0.001 4.512 4.527 -0.022 0.000 0.300 56 F C 2.043 177.865 175.800 0.037 0.000 1.089 56 F CA 1.709 59.729 58.000 0.032 0.000 1.282 56 F CB -0.290 38.777 39.000 0.112 0.000 1.010 56 F HN 0.754 nan 8.300 nan 0.000 0.485 57 E N -0.556 119.713 120.200 0.114 0.000 2.476 57 E HA 0.001 4.338 4.350 -0.022 0.000 0.196 57 E C 0.081 176.702 176.600 0.034 0.000 1.029 57 E CA -0.177 56.252 56.400 0.049 0.000 0.896 57 E CB 0.156 29.947 29.700 0.153 0.000 1.012 57 E HN 0.167 nan 8.360 nan 0.000 0.475 58 E N 0.449 120.662 120.200 0.022 0.000 2.354 58 E HA 0.026 4.363 4.350 -0.022 0.000 0.269 58 E C 0.033 176.620 176.600 -0.021 0.000 1.036 58 E CA -0.209 56.178 56.400 -0.021 0.000 0.876 58 E CB 0.431 30.108 29.700 -0.038 0.000 1.009 58 E HN 0.143 nan 8.360 nan 0.000 0.416 59 F N 4.333 124.203 119.950 -0.133 0.000 2.727 59 F HA 0.321 4.835 4.527 -0.021 0.000 0.302 59 F C 0.615 176.287 175.800 -0.213 0.000 1.107 59 F CA -0.677 57.213 58.000 -0.183 0.000 1.277 59 F CB -0.530 38.318 39.000 -0.253 0.000 1.079 59 F HN 0.379 nan 8.300 nan 0.000 0.594 60 I N -0.561 119.435 120.570 -0.957 0.000 3.138 60 I HA 0.096 4.253 4.170 -0.022 0.000 0.288 60 I C 2.096 178.061 176.117 -0.252 0.000 1.148 60 I CA -0.343 60.619 61.300 -0.564 0.000 1.315 60 I CB 0.320 37.998 38.000 -0.537 0.000 1.426 60 I HN 0.145 nan 8.210 nan 0.000 0.615 61 H N 2.423 121.320 119.070 -0.288 0.000 2.352 61 H HA -0.116 4.427 4.556 -0.022 0.000 0.299 61 H C -0.139 175.141 175.328 -0.080 0.000 1.097 61 H CA 2.030 57.970 56.048 -0.179 0.000 1.311 61 H CB 0.156 29.809 29.762 -0.182 0.000 1.377 61 H HN 0.817 nan 8.280 nan 0.000 0.504 62 H N -2.895 116.150 119.070 -0.042 0.000 3.042 62 H HA 0.180 4.723 4.556 -0.021 0.000 0.346 62 H C -0.668 174.677 175.328 0.028 0.000 1.294 62 H CA -0.627 55.405 56.048 -0.026 0.000 1.141 62 H CB 0.566 30.366 29.762 0.064 0.000 1.872 62 H HN 0.046 nan 8.280 nan 0.000 0.541 63 N N -0.207 118.649 118.700 0.259 0.000 2.197 63 N HA 0.195 4.922 4.740 -0.022 0.000 0.201 63 N C -0.661 175.070 175.510 0.369 0.000 1.148 63 N CA 0.009 53.238 53.050 0.298 0.000 0.883 63 N CB 1.076 39.744 38.487 0.302 0.000 1.012 63 N HN 0.272 nan 8.380 nan 0.000 0.507 64 L N 0.724 122.122 121.223 0.292 0.000 2.543 64 L HA 0.454 4.781 4.340 -0.022 0.000 0.265 64 L C -1.853 174.959 176.870 -0.098 0.000 0.945 64 L CA -0.737 54.185 54.840 0.137 0.000 0.869 64 L CB 1.880 43.999 42.059 0.100 0.000 1.294 64 L HN -0.300 nan 8.230 nan 0.000 0.405 65 V N 5.820 125.610 119.914 -0.207 0.000 2.409 65 V HA 0.496 4.603 4.120 -0.022 0.000 0.291 65 V C -0.204 175.676 176.094 -0.355 0.000 1.020 65 V CA -0.536 61.461 62.300 -0.504 0.000 0.848 65 V CB 1.564 32.969 31.823 -0.697 0.000 0.990 65 V HN 0.593 nan 8.190 nan 0.000 0.430 66 L N 4.368 125.381 121.223 -0.349 0.000 2.264 66 L HA 0.578 4.905 4.340 -0.022 0.000 0.289 66 L C 0.152 176.906 176.870 -0.193 0.000 1.044 66 L CA -0.020 54.685 54.840 -0.225 0.000 0.807 66 L CB 1.400 43.362 42.059 -0.160 0.000 1.192 66 L HN 0.568 nan 8.230 nan 0.000 0.425 67 T N 2.871 117.346 114.554 -0.132 0.000 2.786 67 T HA 0.203 4.540 4.350 -0.022 0.000 0.283 67 T C -0.146 174.532 174.700 -0.036 0.000 0.992 67 T CA -0.649 61.397 62.100 -0.091 0.000 0.954 67 T CB 1.605 70.420 68.868 -0.088 0.000 0.934 67 T HN 0.412 nan 8.240 nan 0.000 0.440 68 K N 2.272 122.660 120.400 -0.019 0.000 2.451 68 K HA 0.469 4.775 4.320 -0.022 0.000 0.280 68 K C 0.227 176.827 176.600 -0.000 0.000 1.020 68 K CA -0.031 56.255 56.287 -0.002 0.000 1.008 68 K CB 0.132 32.634 32.500 0.003 0.000 0.917 68 K HN 0.831 nan 8.250 nan 0.000 0.478 69 G N 3.359 112.161 108.800 0.003 0.000 2.660 69 G HA2 0.309 4.256 3.960 -0.022 0.000 0.290 69 G HA3 0.309 4.256 3.960 -0.022 0.000 0.290 69 G C -2.434 172.466 174.900 0.000 0.000 1.432 69 G CA -0.953 44.149 45.100 0.002 0.000 0.807 69 G HN 0.439 nan 8.290 nan 0.000 0.485 70 P HA 0.088 nan 4.420 nan 0.000 0.220 70 P C 0.285 177.578 177.300 -0.012 0.000 1.152 70 P CA 0.610 63.705 63.100 -0.008 0.000 0.812 70 P CB 0.536 32.231 31.700 -0.008 0.000 0.792 71 V N 0.501 120.410 119.914 -0.010 0.000 2.525 71 V HA 0.539 4.646 4.120 -0.022 0.000 0.299 71 V C 0.092 176.187 176.094 0.002 0.000 1.034 71 V CA -1.454 60.837 62.300 -0.014 0.000 0.863 71 V CB 1.338 33.150 31.823 -0.019 0.000 0.999 71 V HN 0.090 nan 8.190 nan 0.000 0.423 72 A N 3.988 126.805 122.820 -0.005 0.000 2.520 72 A HA 0.776 5.083 4.320 -0.022 0.000 0.245 72 A C 0.441 178.092 177.584 0.111 0.000 1.072 72 A CA 0.774 52.839 52.037 0.047 0.000 0.761 72 A CB 0.124 19.054 19.000 -0.116 0.000 1.004 72 A HN 1.892 nan 8.150 nan 0.000 0.499 73 A N 1.860 124.815 122.820 0.224 0.000 2.583 73 A HA 0.529 4.836 4.320 -0.022 0.000 0.292 73 A C -0.975 176.614 177.584 0.007 0.000 1.045 73 A CA -0.649 51.466 52.037 0.129 0.000 0.672 73 A CB 0.309 19.321 19.000 0.021 0.000 1.283 73 A HN 1.892 nan 8.150 nan 0.000 0.419 74 L N 1.142 122.329 121.223 -0.060 0.000 2.418 74 L HA 0.420 4.747 4.340 -0.022 0.000 0.274 74 L C 1.157 177.958 176.870 -0.115 0.000 1.135 74 L CA 0.617 55.373 54.840 -0.139 0.000 0.870 74 L CB 0.386 42.373 42.059 -0.121 0.000 1.154 74 L HN 0.864 nan 8.230 nan 0.000 0.462 75 K N 3.942 124.264 120.400 -0.131 0.000 2.166 75 K HA 0.405 4.712 4.320 -0.022 0.000 0.201 75 K C -0.092 176.417 176.600 -0.152 0.000 1.052 75 K CA 0.739 56.958 56.287 -0.114 0.000 0.969 75 K CB 0.301 32.748 32.500 -0.087 0.000 0.761 75 K HN 0.770 nan 8.250 nan 0.000 0.459 76 A N 0.635 123.332 122.820 -0.205 0.000 2.540 76 A HA 0.460 4.767 4.320 -0.022 0.000 0.297 76 A C -1.450 175.861 177.584 -0.455 0.000 1.056 76 A CA -0.724 51.144 52.037 -0.283 0.000 0.700 76 A CB 1.151 19.972 19.000 -0.298 0.000 1.280 76 A HN 0.136 nan 8.150 nan 0.000 0.398 77 M N 2.216 121.486 119.600 -0.550 0.000 2.088 77 M HA 0.530 4.997 4.480 -0.022 0.000 0.346 77 M C 0.187 175.883 176.300 -1.007 0.000 1.111 77 M CA -0.089 54.581 55.300 -1.050 0.000 1.017 77 M CB 1.456 33.326 32.600 -1.216 0.000 1.568 77 M HN 0.917 nan 8.290 nan 0.000 0.445 78 A N 4.394 126.605 122.820 -1.015 0.000 2.304 78 A HA 0.831 5.138 4.320 -0.022 0.000 0.323 78 A C -1.283 175.896 177.584 -0.675 0.000 1.195 78 A CA -0.426 51.135 52.037 -0.793 0.000 0.826 78 A CB 0.453 18.815 19.000 -1.063 0.000 1.184 78 A HN 0.724 nan 8.150 nan 0.000 0.496 79 F N 1.105 120.870 119.950 -0.308 0.000 2.458 79 F HA 0.533 5.048 4.527 -0.020 0.000 0.336 79 F C 0.753 176.359 175.800 -0.323 0.000 1.114 79 F CA -0.440 57.426 58.000 -0.224 0.000 0.987 79 F CB 1.791 40.657 39.000 -0.222 0.000 1.130 79 F HN 0.629 nan 8.300 nan 0.000 0.458 80 R N 2.449 122.795 120.500 -0.255 0.000 2.390 80 R HA 0.616 4.943 4.340 -0.022 0.000 0.291 80 R C -0.791 175.401 176.300 -0.181 0.000 1.070 80 R CA -0.504 55.227 56.100 -0.616 0.000 1.014 80 R CB 0.960 30.945 30.300 -0.526 0.000 1.007 80 R HN 0.638 nan 8.270 nan 0.000 0.466 81 V N 1.620 121.465 119.914 -0.115 0.000 2.975 81 V HA 0.415 4.522 4.120 -0.022 0.000 0.318 81 V C 1.206 177.385 176.094 0.141 0.000 1.077 81 V CA -0.792 61.538 62.300 0.050 0.000 1.000 81 V CB 1.786 33.665 31.823 0.093 0.000 1.066 81 V HN 0.906 nan 8.190 nan 0.000 0.452 82 R N 0.703 121.253 120.500 0.083 0.000 2.092 82 R HA 0.044 4.371 4.340 -0.022 0.000 0.231 82 R C 0.804 177.133 176.300 0.049 0.000 1.119 82 R CA 1.628 57.789 56.100 0.101 0.000 0.970 82 R CB -0.039 30.270 30.300 0.016 0.000 0.864 82 R HN 1.056 nan 8.270 nan 0.000 0.440 83 T N -4.927 109.555 114.554 -0.120 0.000 2.883 83 T HA 0.361 4.698 4.350 -0.022 0.000 0.301 83 T C -2.438 172.011 174.700 -0.418 0.000 1.158 83 T CA -1.943 59.861 62.100 -0.493 0.000 1.007 83 T CB 2.203 70.899 68.868 -0.288 0.000 1.186 83 T HN -0.253 nan 8.240 nan 0.000 0.499 84 P HA -0.062 nan 4.420 nan 0.000 0.216 84 P C 1.021 178.292 177.300 -0.047 0.000 1.150 84 P CA 1.121 64.126 63.100 -0.157 0.000 0.843 84 P CB 0.052 31.668 31.700 -0.139 0.000 0.787 85 E N -0.761 119.385 120.200 -0.091 0.000 2.268 85 E HA -0.141 4.196 4.350 -0.022 0.000 0.195 85 E C 1.574 178.160 176.600 -0.023 0.000 0.995 85 E CA 0.824 57.198 56.400 -0.042 0.000 0.836 85 E CB -0.909 28.756 29.700 -0.058 0.000 0.763 85 E HN 0.330 nan 8.360 nan 0.000 0.491 86 D N -0.255 120.125 120.400 -0.033 0.000 2.310 86 D HA -0.085 4.542 4.640 -0.022 0.000 0.212 86 D C 1.651 177.961 176.300 0.017 0.000 0.965 86 D CA 0.531 54.516 54.000 -0.025 0.000 0.879 86 D CB 0.307 41.088 40.800 -0.032 0.000 0.921 86 D HN 0.094 nan 8.370 nan 0.000 0.510 87 V N 1.536 121.498 119.914 0.079 0.000 2.358 87 V HA -0.195 3.912 4.120 -0.022 0.000 0.246 87 V C 2.022 178.182 176.094 0.109 0.000 1.047 87 V CA 1.480 63.864 62.300 0.141 0.000 1.035 87 V CB -0.305 31.642 31.823 0.205 0.000 0.658 87 V HN 0.052 nan 8.190 nan 0.000 0.452 88 D N 0.325 120.772 120.400 0.078 0.000 2.104 88 D HA -0.176 4.451 4.640 -0.022 0.000 0.194 88 D C 2.231 178.564 176.300 0.056 0.000 0.994 88 D CA 1.337 55.378 54.000 0.068 0.000 0.830 88 D CB -0.197 40.630 40.800 0.046 0.000 0.959 88 D HN 0.425 nan 8.370 nan 0.000 0.452 89 K N 0.724 121.138 120.400 0.023 0.000 2.063 89 K HA -0.094 4.213 4.320 -0.022 0.000 0.208 89 K C 2.153 178.756 176.600 0.005 0.000 1.048 89 K CA 1.231 57.519 56.287 0.002 0.000 0.928 89 K CB -0.093 32.378 32.500 -0.048 0.000 0.713 89 K HN 0.031 nan 8.250 nan 0.000 0.442 90 A N 1.314 124.114 122.820 -0.032 0.000 1.902 90 A HA -0.237 4.070 4.320 -0.022 0.000 0.217 90 A C 2.087 179.793 177.584 0.203 0.000 1.181 90 A CA 1.691 53.700 52.037 -0.046 0.000 0.623 90 A CB -0.428 18.430 19.000 -0.236 0.000 0.818 90 A HN 0.408 nan 8.150 nan 0.000 0.443 91 E N -0.165 120.141 120.200 0.176 0.000 2.051 91 E HA -0.115 4.222 4.350 -0.022 0.000 0.192 91 E C 2.147 178.860 176.600 0.189 0.000 0.991 91 E CA 1.064 57.586 56.400 0.204 0.000 0.799 91 E CB -0.268 29.527 29.700 0.157 0.000 0.748 91 E HN 0.524 nan 8.360 nan 0.000 0.449 92 A N 0.155 123.058 122.820 0.139 0.000 1.902 92 A HA -0.206 4.101 4.320 -0.022 0.000 0.217 92 A C 2.050 179.700 177.584 0.110 0.000 1.181 92 A CA 1.492 53.592 52.037 0.104 0.000 0.623 92 A CB -0.942 18.103 19.000 0.075 0.000 0.818 92 A HN 0.568 nan 8.150 nan 0.000 0.443 93 Y N -1.196 119.091 120.300 -0.021 0.000 2.145 93 Y HA -0.253 4.283 4.550 -0.022 0.000 0.286 93 Y C 2.192 178.005 175.900 -0.145 0.000 1.145 93 Y CA 2.167 60.195 58.100 -0.121 0.000 1.148 93 Y CB -0.386 37.938 38.460 -0.227 0.000 0.981 93 Y HN 0.380 nan 8.280 nan 0.000 0.507 94 Y N -0.100 120.315 120.300 0.192 0.000 2.314 94 Y HA -0.207 4.330 4.550 -0.021 0.000 0.293 94 Y C 2.502 178.425 175.900 0.038 0.000 1.129 94 Y CA 1.338 59.513 58.100 0.124 0.000 1.201 94 Y CB -0.293 38.277 38.460 0.184 0.000 0.999 94 Y HN 0.168 nan 8.280 nan 0.000 0.541 95 Q N 0.202 120.104 119.800 0.169 0.000 2.119 95 Q HA -0.221 4.106 4.340 -0.022 0.000 0.201 95 Q C 2.126 178.133 176.000 0.012 0.000 0.972 95 Q CA 1.378 57.234 55.803 0.087 0.000 0.847 95 Q CB -0.265 28.522 28.738 0.081 0.000 0.903 95 Q HN 0.617 nan 8.270 nan 0.000 0.433 96 E N 0.458 120.632 120.200 -0.043 0.000 2.110 96 E HA -0.125 4.212 4.350 -0.022 0.000 0.193 96 E C 1.857 178.378 176.600 -0.132 0.000 0.988 96 E CA 0.429 56.767 56.400 -0.102 0.000 0.804 96 E CB 0.022 29.628 29.700 -0.157 0.000 0.745 96 E HN 0.270 nan 8.360 nan 0.000 0.458 97 L N -0.465 120.657 121.223 -0.167 0.000 2.456 97 L HA 0.023 4.350 4.340 -0.022 0.000 0.224 97 L C 1.441 178.276 176.870 -0.059 0.000 1.148 97 L CA 0.632 55.385 54.840 -0.144 0.000 0.825 97 L CB -0.116 41.840 42.059 -0.171 0.000 0.937 97 L HN 0.462 nan 8.230 nan 0.000 0.450 98 G N -0.942 107.845 108.800 -0.021 0.000 2.137 98 G HA2 -0.242 3.705 3.960 -0.022 0.000 0.237 98 G HA3 -0.242 3.705 3.960 -0.022 0.000 0.237 98 G C 0.118 175.029 174.900 0.018 0.000 1.002 98 G CA -0.085 45.011 45.100 -0.006 0.000 0.702 98 G HN 0.312 nan 8.290 nan 0.000 0.515 99 C N -0.038 119.301 119.300 0.066 0.000 2.405 99 C HA 0.695 5.142 4.460 -0.022 0.000 0.365 99 C C 1.223 176.258 174.990 0.074 0.000 1.233 99 C CA -0.853 58.215 59.018 0.083 0.000 2.230 99 C CB 1.044 28.896 27.740 0.186 0.000 2.443 99 C HN 0.643 nan 8.230 nan 0.000 0.556 100 R N 1.491 122.015 120.500 0.040 0.000 2.442 100 R HA 0.405 4.732 4.340 -0.022 0.000 0.291 100 R C 0.113 176.442 176.300 0.049 0.000 1.069 100 R CA 0.518 56.640 56.100 0.038 0.000 1.022 100 R CB 0.450 30.758 30.300 0.015 0.000 0.976 100 R HN 0.980 nan 8.270 nan 0.000 0.443 101 T N 0.366 114.964 114.554 0.074 0.000 2.906 101 T HA 0.410 4.747 4.350 -0.022 0.000 0.295 101 T C -0.875 173.898 174.700 0.123 0.000 1.061 101 T CA -0.976 61.182 62.100 0.097 0.000 1.000 101 T CB 1.935 70.883 68.868 0.133 0.000 1.103 101 T HN 0.645 nan 8.240 nan 0.000 0.486 102 E N 0.819 121.124 120.200 0.175 0.000 2.263 102 E HA 0.545 4.882 4.350 -0.022 0.000 0.268 102 E C -1.244 175.564 176.600 0.346 0.000 0.884 102 E CA -0.858 55.690 56.400 0.248 0.000 0.766 102 E CB 1.723 31.614 29.700 0.318 0.000 1.196 102 E HN 0.594 nan 8.360 nan 0.000 0.416 103 R N 3.188 123.827 120.500 0.231 0.000 2.387 103 R HA 0.448 4.775 4.340 -0.022 0.000 0.314 103 R C -1.165 175.179 176.300 0.074 0.000 0.958 103 R CA -0.409 55.813 56.100 0.204 0.000 0.846 103 R CB 0.994 31.382 30.300 0.147 0.000 1.147 103 R HN 0.473 nan 8.270 nan 0.000 0.447 104 R N 4.161 124.674 120.500 0.022 0.000 2.473 104 R HA 0.177 4.504 4.340 -0.022 0.000 0.303 104 R C 0.437 176.710 176.300 -0.046 0.000 1.002 104 R CA -0.625 55.370 56.100 -0.174 0.000 0.884 104 R CB 1.618 31.522 30.300 -0.660 0.000 1.173 104 R HN 0.739 nan 8.270 nan 0.000 0.464 105 K N 0.697 121.085 120.400 -0.021 0.000 2.283 105 K HA -0.087 4.220 4.320 -0.022 0.000 0.202 105 K C -0.085 176.522 176.600 0.011 0.000 1.048 105 K CA 1.178 57.477 56.287 0.021 0.000 0.948 105 K CB 0.353 32.863 32.500 0.017 0.000 0.742 105 K HN 0.339 nan 8.250 nan 0.000 0.458 106 D N 0.940 121.318 120.400 -0.038 0.000 2.462 106 D HA 0.182 4.809 4.640 -0.022 0.000 0.221 106 D C 0.346 176.610 176.300 -0.060 0.000 1.173 106 D CA 0.618 54.591 54.000 -0.044 0.000 0.831 106 D CB 0.913 41.678 40.800 -0.059 0.000 1.001 106 D HN 0.444 nan 8.370 nan 0.000 0.499 107 G N 0.248 109.016 108.800 -0.052 0.000 2.730 107 G HA2 -0.269 3.678 3.960 -0.022 0.000 0.686 107 G HA3 -0.269 3.678 3.960 -0.022 0.000 0.686 107 G C 0.113 174.948 174.900 -0.108 0.000 1.343 107 G CA -0.764 44.341 45.100 0.008 0.000 0.826 107 G HN 0.160 nan 8.290 nan 0.000 0.582 108 F N 0.073 120.047 119.950 0.041 0.000 2.582 108 F HA 0.379 4.893 4.527 -0.022 0.000 0.290 108 F C 1.736 177.558 175.800 0.037 0.000 1.115 108 F CA 1.066 59.093 58.000 0.045 0.000 1.445 108 F CB 0.586 39.627 39.000 0.069 0.000 1.126 108 F HN 0.708 nan 8.300 nan 0.000 0.574 109 V N -2.561 117.483 119.914 0.217 0.000 3.102 109 V HA 0.474 4.581 4.120 -0.022 0.000 0.312 109 V C -0.413 175.708 176.094 0.046 0.000 1.135 109 V CA -1.778 60.618 62.300 0.160 0.000 1.022 109 V CB 1.564 33.468 31.823 0.135 0.000 1.056 109 V HN -0.121 nan 8.190 nan 0.000 0.436 110 K N 1.069 121.456 120.400 -0.023 0.000 2.414 110 K HA 0.462 4.769 4.320 -0.022 0.000 0.272 110 K C 1.201 177.468 176.600 -0.555 0.000 0.993 110 K CA 0.899 56.931 56.287 -0.424 0.000 0.964 110 K CB 0.470 32.473 32.500 -0.828 0.000 0.925 110 K HN 1.667 nan 8.250 nan 0.000 0.487 111 G N 1.412 109.804 108.800 -0.680 0.000 2.162 111 G HA2 -0.218 3.729 3.960 -0.022 0.000 0.260 111 G HA3 -0.218 3.729 3.960 -0.022 0.000 0.260 111 G C -0.016 174.645 174.900 -0.398 0.000 0.976 111 G CA -0.108 44.526 45.100 -0.777 0.000 0.655 111 G HN 0.401 nan 8.290 nan 0.000 0.533 112 I N 0.844 121.243 120.570 -0.285 0.000 2.509 112 I HA 0.604 4.761 4.170 -0.022 0.000 0.293 112 I C 1.226 177.285 176.117 -0.096 0.000 1.020 112 I CA -0.139 61.005 61.300 -0.261 0.000 1.088 112 I CB 1.031 38.839 38.000 -0.320 0.000 1.267 112 I HN 0.100 nan 8.210 nan 0.000 0.430 113 G N 3.667 112.465 108.800 -0.004 0.000 2.975 113 G HA2 0.054 4.001 3.960 -0.022 0.000 0.159 113 G HA3 0.054 4.001 3.960 -0.022 0.000 0.159 113 G C -0.432 174.549 174.900 0.134 0.000 1.525 113 G CA -0.134 45.002 45.100 0.060 0.000 1.075 113 G HN 0.567 nan 8.290 nan 0.000 0.574 114 D N 0.632 121.134 120.400 0.169 0.000 2.581 114 D HA 0.388 5.015 4.640 -0.022 0.000 0.238 114 D C 0.082 176.559 176.300 0.296 0.000 1.145 114 D CA 0.904 55.021 54.000 0.195 0.000 0.866 114 D CB 0.281 41.192 40.800 0.186 0.000 1.151 114 D HN 0.552 nan 8.370 nan 0.000 0.500 115 A N 3.595 126.605 122.820 0.317 0.000 2.515 115 A HA 0.608 4.915 4.320 -0.022 0.000 0.298 115 A C -1.649 176.231 177.584 0.492 0.000 1.059 115 A CA -0.843 51.465 52.037 0.452 0.000 0.698 115 A CB 1.434 20.755 19.000 0.536 0.000 1.289 115 A HN 0.547 nan 8.150 nan 0.000 0.404 116 L N 1.571 123.063 121.223 0.447 0.000 2.333 116 L HA 0.711 5.037 4.340 -0.022 0.000 0.280 116 L C -0.173 176.851 176.870 0.256 0.000 1.004 116 L CA -0.107 54.966 54.840 0.388 0.000 0.820 116 L CB 1.318 43.588 42.059 0.352 0.000 1.247 116 L HN 0.779 nan 8.230 nan 0.000 0.416 117 R N 3.712 124.274 120.500 0.102 0.000 2.664 117 R HA 0.862 5.189 4.340 -0.022 0.000 0.286 117 R C -1.275 175.012 176.300 -0.022 0.000 0.967 117 R CA -0.836 55.189 56.100 -0.125 0.000 0.933 117 R CB 2.249 32.214 30.300 -0.560 0.000 1.146 117 R HN 0.570 nan 8.270 nan 0.000 0.468 118 V N -1.523 118.349 119.914 -0.070 0.000 3.007 118 V HA 0.463 4.570 4.120 -0.022 0.000 0.311 118 V C -0.803 175.226 176.094 -0.109 0.000 1.120 118 V CA -1.092 61.146 62.300 -0.103 0.000 0.980 118 V CB 2.242 33.871 31.823 -0.323 0.000 1.033 118 V HN 0.728 nan 8.190 nan 0.000 0.429 119 E N 3.317 123.469 120.200 -0.080 0.000 2.001 119 E HA 0.289 4.625 4.350 -0.022 0.000 0.279 119 E C -0.654 175.893 176.600 -0.089 0.000 1.045 119 E CA -0.450 55.897 56.400 -0.087 0.000 0.833 119 E CB 0.787 30.446 29.700 -0.069 0.000 1.077 119 E HN 0.917 nan 8.360 nan 0.000 0.397 120 D N 3.404 123.724 120.400 -0.133 0.000 2.384 120 D HA 0.033 4.660 4.640 -0.022 0.000 0.244 120 D C -1.708 174.499 176.300 -0.155 0.000 1.251 120 D CA -1.962 51.975 54.000 -0.104 0.000 0.961 120 D CB 0.583 41.269 40.800 -0.190 0.000 1.116 120 D HN 0.041 nan 8.370 nan 0.000 0.484 121 P HA -0.000 nan 4.420 nan 0.000 0.225 121 P C 0.940 178.096 177.300 -0.240 0.000 1.148 121 P CA 0.986 63.902 63.100 -0.306 0.000 0.779 121 P CB 0.062 31.463 31.700 -0.498 0.000 0.780 122 L N -2.784 118.318 121.223 -0.203 0.000 2.607 122 L HA 0.339 4.666 4.340 -0.022 0.000 0.228 122 L C 1.368 178.191 176.870 -0.078 0.000 1.123 122 L CA 0.501 55.329 54.840 -0.020 0.000 0.890 122 L CB -0.716 41.457 42.059 0.191 0.000 1.103 122 L HN 0.089 nan 8.230 nan 0.000 0.468 123 G N 0.049 108.758 108.800 -0.152 0.000 2.132 123 G HA2 -0.286 3.661 3.960 -0.022 0.000 0.234 123 G HA3 -0.286 3.661 3.960 -0.022 0.000 0.234 123 G C -0.029 174.642 174.900 -0.381 0.000 0.989 123 G CA -0.412 44.530 45.100 -0.263 0.000 0.676 123 G HN 0.182 nan 8.290 nan 0.000 0.522 124 F N 1.601 121.433 119.950 -0.198 0.000 2.399 124 F HA 0.514 5.027 4.527 -0.023 0.000 0.334 124 F C -1.587 174.104 175.800 -0.183 0.000 1.097 124 F CA -2.408 55.483 58.000 -0.182 0.000 1.076 124 F CB 1.771 40.660 39.000 -0.185 0.000 1.162 124 F HN -0.138 nan 8.300 nan 0.000 0.495 125 P HA 0.067 nan 4.420 nan 0.000 0.280 125 P C -1.263 176.097 177.300 0.099 0.000 1.386 125 P CA 0.009 63.105 63.100 -0.008 0.000 0.899 125 P CB -0.002 31.650 31.700 -0.080 0.000 1.098 126 Y N 1.434 121.659 120.300 -0.125 0.000 2.320 126 Y HA 0.391 4.928 4.550 -0.023 0.000 0.324 126 Y C 1.078 176.781 175.900 -0.327 0.000 1.190 126 Y CA -1.344 56.630 58.100 -0.209 0.000 1.215 126 Y CB 1.208 39.605 38.460 -0.106 0.000 1.221 126 Y HN 0.393 nan 8.280 nan 0.000 0.486 127 E N 2.333 122.328 120.200 -0.341 0.000 2.212 127 E HA 0.541 4.878 4.350 -0.022 0.000 0.268 127 E C -1.960 174.383 176.600 -0.429 0.000 0.902 127 E CA -0.544 55.691 56.400 -0.274 0.000 0.779 127 E CB 1.063 30.632 29.700 -0.218 0.000 1.172 127 E HN 0.385 nan 8.360 nan 0.000 0.409 128 F N 4.299 124.382 119.950 0.222 0.000 2.507 128 F HA 0.513 5.028 4.527 -0.020 0.000 0.325 128 F C -0.504 175.489 175.800 0.321 0.000 1.116 128 F CA -0.752 57.386 58.000 0.229 0.000 0.930 128 F CB 1.173 40.286 39.000 0.189 0.000 1.146 128 F HN 0.378 nan 8.300 nan 0.000 0.447 129 F N 1.193 121.333 119.950 0.316 0.000 2.645 129 F HA 0.609 5.123 4.527 -0.021 0.000 0.310 129 F C -0.872 175.106 175.800 0.297 0.000 1.102 129 F CA -1.278 56.892 58.000 0.284 0.000 0.952 129 F CB 1.195 40.336 39.000 0.235 0.000 1.326 129 F HN 0.388 nan 8.300 nan 0.000 0.456 130 F N 0.682 120.755 119.950 0.205 0.000 2.532 130 F HA 0.454 4.968 4.527 -0.021 0.000 0.278 130 F C 0.563 176.575 175.800 0.352 0.000 0.975 130 F CA 0.354 58.425 58.000 0.118 0.000 1.292 130 F CB 0.122 39.180 39.000 0.097 0.000 1.112 130 F HN 0.514 nan 8.300 nan 0.000 0.703 131 E N 1.731 122.159 120.200 0.379 0.000 2.376 131 E HA 0.273 4.610 4.350 -0.022 0.000 0.266 131 E C -0.546 176.138 176.600 0.139 0.000 1.009 131 E CA 0.338 56.846 56.400 0.180 0.000 0.902 131 E CB 0.795 30.642 29.700 0.244 0.000 0.972 131 E HN 0.142 nan 8.360 nan 0.000 0.439 132 T N 1.754 116.325 114.554 0.029 0.000 3.012 132 T HA 0.154 4.491 4.350 -0.022 0.000 0.330 132 T C -0.829 173.903 174.700 0.055 0.000 1.321 132 T CA -0.749 61.344 62.100 -0.010 0.000 1.067 132 T CB 1.419 70.281 68.868 -0.011 0.000 1.235 132 T HN 0.276 nan 8.240 nan 0.000 0.479 133 T N 4.607 119.160 114.554 -0.002 0.000 2.799 133 T HA 0.240 4.577 4.350 -0.022 0.000 0.296 133 T C 0.208 175.043 174.700 0.225 0.000 0.947 133 T CA 0.092 62.230 62.100 0.063 0.000 1.141 133 T CB -0.303 68.552 68.868 -0.021 0.000 0.891 133 T HN 0.511 nan 8.240 nan 0.000 0.533 134 H N 1.119 120.227 119.070 0.064 0.000 2.629 134 H HA 0.452 4.995 4.556 -0.022 0.000 0.357 134 H C 0.563 175.947 175.328 0.093 0.000 1.121 134 H CA -0.869 55.251 56.048 0.120 0.000 1.406 134 H CB 0.938 30.805 29.762 0.175 0.000 1.456 134 H HN 0.441 nan 8.280 nan 0.000 0.579 135 V N -0.372 119.651 119.914 0.181 0.000 3.156 135 V HA 0.282 4.388 4.120 -0.022 0.000 0.311 135 V C -0.035 176.105 176.094 0.076 0.000 1.208 135 V CA -1.266 61.091 62.300 0.094 0.000 1.063 135 V CB 1.857 33.688 31.823 0.013 0.000 1.098 135 V HN 0.806 nan 8.190 nan 0.000 0.452 136 E N 1.258 121.478 120.200 0.033 0.000 2.415 136 E HA 0.111 4.448 4.350 -0.022 0.000 0.260 136 E C 0.064 176.656 176.600 -0.013 0.000 1.016 136 E CA -0.269 56.138 56.400 0.013 0.000 0.924 136 E CB 0.497 30.190 29.700 -0.012 0.000 0.961 136 E HN 0.627 nan 8.360 nan 0.000 0.459 137 R N 5.120 125.628 120.500 0.014 0.000 2.296 137 R HA 0.081 4.408 4.340 -0.022 0.000 0.323 137 R C 0.427 176.691 176.300 -0.059 0.000 1.067 137 R CA -0.154 55.952 56.100 0.010 0.000 0.946 137 R CB 0.337 30.666 30.300 0.048 0.000 0.991 137 R HN 0.672 nan 8.270 nan 0.000 0.448 138 L N 5.443 126.513 121.223 -0.256 0.000 2.653 138 L HA 0.042 4.369 4.340 -0.022 0.000 0.232 138 L C 1.685 177.945 176.870 -1.017 0.000 1.169 138 L CA -0.299 54.210 54.840 -0.552 0.000 0.951 138 L CB -0.484 41.178 42.059 -0.662 0.000 1.181 138 L HN 0.742 nan 8.230 nan 0.000 0.460 139 H N -0.113 118.523 119.070 -0.723 0.000 2.489 139 H HA -0.086 4.456 4.556 -0.022 0.000 0.293 139 H C 1.301 176.292 175.328 -0.561 0.000 1.066 139 H CA 1.020 56.677 56.048 -0.651 0.000 1.305 139 H CB -0.037 29.599 29.762 -0.210 0.000 1.386 139 H HN 0.437 nan 8.280 nan 0.000 0.551 140 M N 0.658 119.663 119.600 -0.992 0.000 2.496 140 M HA 0.232 4.699 4.480 -0.022 0.000 0.330 140 M C 0.101 176.078 176.300 -0.539 0.000 1.133 140 M CA -0.209 54.625 55.300 -0.777 0.000 0.964 140 M CB 0.941 33.225 32.600 -0.526 0.000 1.401 140 M HN -0.123 nan 8.290 nan 0.000 0.520 141 R N 0.591 120.809 120.500 -0.470 0.000 4.496 141 R HA 0.114 4.441 4.340 -0.022 0.000 0.211 141 R C 0.012 176.431 176.300 0.198 0.000 1.738 141 R CA 0.046 56.083 56.100 -0.106 0.000 1.528 141 R CB -0.904 29.323 30.300 -0.122 0.000 1.414 141 R HN 0.376 nan 8.270 nan 0.000 0.812 142 Y N 0.482 120.940 120.300 0.263 0.000 2.497 142 Y HA -0.181 4.356 4.550 -0.022 0.000 0.292 142 Y C 1.926 177.943 175.900 0.195 0.000 1.137 142 Y CA 1.076 59.312 58.100 0.227 0.000 1.285 142 Y CB -0.024 38.465 38.460 0.048 0.000 0.991 142 Y HN 0.381 nan 8.280 nan 0.000 0.556 143 D N -0.112 120.455 120.400 0.278 0.000 2.309 143 D HA -0.154 4.473 4.640 -0.022 0.000 0.212 143 D C 1.361 177.782 176.300 0.202 0.000 0.968 143 D CA 1.128 55.246 54.000 0.196 0.000 0.882 143 D CB -0.425 40.455 40.800 0.133 0.000 0.918 143 D HN 0.393 nan 8.370 nan 0.000 0.503 144 L N -1.478 119.908 121.223 0.272 0.000 2.638 144 L HA 0.168 4.495 4.340 -0.022 0.000 0.232 144 L C 0.350 177.385 176.870 0.276 0.000 1.099 144 L CA -0.614 54.398 54.840 0.286 0.000 0.883 144 L CB -0.162 42.110 42.059 0.355 0.000 1.136 144 L HN -0.120 nan 8.230 nan 0.000 0.492 145 Y N 2.309 122.669 120.300 0.101 0.000 2.650 145 Y HA -0.011 4.528 4.550 -0.020 0.000 0.331 145 Y C 0.954 176.808 175.900 -0.076 0.000 1.165 145 Y CA 0.045 58.046 58.100 -0.165 0.000 1.473 145 Y CB 0.562 38.964 38.460 -0.096 0.000 1.224 145 Y HN -0.071 nan 8.280 nan 0.000 0.533 146 S N 4.362 119.767 115.700 -0.490 0.000 2.601 146 S HA 0.462 4.919 4.470 -0.022 0.000 0.271 146 S C 1.173 175.526 174.600 -0.410 0.000 1.305 146 S CA -0.283 57.712 58.200 -0.341 0.000 1.022 146 S CB 1.054 64.067 63.200 -0.311 0.000 0.940 146 S HN 0.952 nan 8.310 nan 0.000 0.525 147 A N 3.247 125.972 122.820 -0.159 0.000 2.131 147 A HA 0.120 4.427 4.320 -0.022 0.000 0.220 147 A C 1.546 179.074 177.584 -0.095 0.000 1.158 147 A CA 1.456 53.458 52.037 -0.060 0.000 0.665 147 A CB -0.850 18.151 19.000 0.001 0.000 0.795 147 A HN 1.084 nan 8.150 nan 0.000 0.460 148 G N -0.744 107.945 108.800 -0.186 0.000 3.899 148 G HA2 0.376 4.323 3.960 -0.022 0.000 0.293 148 G HA3 0.376 4.323 3.960 -0.022 0.000 0.293 148 G C -0.058 174.685 174.900 -0.260 0.000 1.054 148 G CA -0.066 44.930 45.100 -0.172 0.000 0.846 148 G HN 0.365 nan 8.290 nan 0.000 0.525 149 E N 1.114 121.045 120.200 -0.450 0.000 2.558 149 E HA 0.084 4.421 4.350 -0.022 0.000 0.255 149 E C 0.263 176.694 176.600 -0.281 0.000 0.968 149 E CA 0.116 56.205 56.400 -0.518 0.000 0.939 149 E CB 0.194 29.224 29.700 -1.118 0.000 0.921 149 E HN 0.197 nan 8.360 nan 0.000 0.477 150 L N 5.743 126.863 121.223 -0.172 0.000 2.281 150 L HA 0.142 4.469 4.340 -0.022 0.000 0.285 150 L C 1.204 178.116 176.870 0.069 0.000 1.074 150 L CA -0.555 54.256 54.840 -0.049 0.000 0.817 150 L CB 0.822 42.807 42.059 -0.124 0.000 1.168 150 L HN 0.614 nan 8.230 nan 0.000 0.434 151 V N 0.566 120.526 119.914 0.076 0.000 3.263 151 V HA 0.311 4.418 4.120 -0.022 0.000 0.248 151 V C 0.814 177.013 176.094 0.174 0.000 1.145 151 V CA 0.134 62.506 62.300 0.119 0.000 1.107 151 V CB -0.066 31.666 31.823 -0.153 0.000 0.797 151 V HN 0.810 nan 8.190 nan 0.000 0.467 152 R N -0.099 120.508 120.500 0.178 0.000 2.707 152 R HA 0.581 4.908 4.340 -0.022 0.000 0.272 152 R C -1.799 174.581 176.300 0.133 0.000 1.011 152 R CA -0.904 55.283 56.100 0.145 0.000 0.893 152 R CB 2.388 32.740 30.300 0.087 0.000 1.233 152 R HN 0.233 nan 8.270 nan 0.000 0.464 153 L N 1.346 122.557 121.223 -0.019 0.000 2.367 153 L HA 0.148 4.474 4.340 -0.022 0.000 0.275 153 L C 0.300 176.963 176.870 -0.346 0.000 1.129 153 L CA 0.851 55.458 54.840 -0.389 0.000 0.839 153 L CB 0.933 42.749 42.059 -0.405 0.000 1.133 153 L HN 0.751 nan 8.230 nan 0.000 0.453 154 D N 1.854 121.972 120.400 -0.469 0.000 2.615 154 D HA 0.102 4.729 4.640 -0.022 0.000 0.259 154 D C -0.280 175.733 176.300 -0.478 0.000 0.999 154 D CA 0.903 54.681 54.000 -0.371 0.000 0.938 154 D CB 0.325 40.956 40.800 -0.281 0.000 1.121 154 D HN 0.762 nan 8.370 nan 0.000 0.487 155 H N -3.019 115.623 119.070 -0.714 0.000 2.967 155 H HA 0.276 4.820 4.556 -0.021 0.000 0.318 155 H C -1.471 173.409 175.328 -0.746 0.000 1.375 155 H CA -0.869 54.691 56.048 -0.814 0.000 1.132 155 H CB -0.058 29.129 29.762 -0.958 0.000 1.848 155 H HN -0.109 nan 8.280 nan 0.000 0.524 156 F N 0.367 120.241 119.950 -0.127 0.000 2.541 156 F HA 0.452 4.965 4.527 -0.023 0.000 0.331 156 F C 0.547 176.283 175.800 -0.108 0.000 1.057 156 F CA -0.909 56.988 58.000 -0.170 0.000 0.975 156 F CB 1.294 40.162 39.000 -0.220 0.000 1.246 156 F HN 0.510 nan 8.300 nan 0.000 0.484 157 N N 1.039 119.680 118.700 -0.100 0.000 2.371 157 N HA 0.242 4.969 4.740 -0.022 0.000 0.291 157 N C -1.806 173.569 175.510 -0.225 0.000 1.053 157 N CA -0.441 52.438 53.050 -0.284 0.000 0.870 157 N CB 1.830 39.912 38.487 -0.675 0.000 1.503 157 N HN 0.704 nan 8.380 nan 0.000 0.485 158 Q N 1.304 120.961 119.800 -0.238 0.000 2.312 158 Q HA 0.493 4.820 4.340 -0.022 0.000 0.263 158 Q C -0.561 175.396 176.000 -0.072 0.000 0.995 158 Q CA -0.959 54.705 55.803 -0.232 0.000 0.853 158 Q CB 2.720 31.046 28.738 -0.685 0.000 1.300 158 Q HN 0.281 nan 8.270 nan 0.000 0.448 159 V N 1.941 121.936 119.914 0.134 0.000 2.407 159 V HA 0.466 4.573 4.120 -0.022 0.000 0.278 159 V C -0.018 176.203 176.094 0.211 0.000 1.037 159 V CA -0.177 62.196 62.300 0.122 0.000 0.900 159 V CB 1.393 33.280 31.823 0.107 0.000 0.983 159 V HN 0.772 nan 8.190 nan 0.000 0.459 160 T N 6.360 120.984 114.554 0.117 0.000 2.933 160 T HA 0.478 4.815 4.350 -0.022 0.000 0.305 160 T C -2.098 172.631 174.700 0.049 0.000 1.092 160 T CA -1.400 60.774 62.100 0.124 0.000 1.008 160 T CB 2.406 71.370 68.868 0.160 0.000 1.102 160 T HN 0.449 nan 8.240 nan 0.000 0.469 161 P HA 0.097 nan 4.420 nan 0.000 0.222 161 P C -0.007 177.288 177.300 -0.009 0.000 1.153 161 P CA 0.812 63.916 63.100 0.006 0.000 0.798 161 P CB 0.303 32.000 31.700 -0.005 0.000 0.796 162 D N -0.246 120.151 120.400 -0.005 0.000 2.420 162 D HA 0.140 4.767 4.640 -0.022 0.000 0.255 162 D C 1.106 177.401 176.300 -0.008 0.000 1.185 162 D CA -0.596 53.394 54.000 -0.016 0.000 0.904 162 D CB 1.325 42.118 40.800 -0.012 0.000 1.102 162 D HN -0.303 nan 8.370 nan 0.000 0.534 163 V N 4.920 124.819 119.914 -0.024 0.000 2.307 163 V HA -0.066 4.041 4.120 -0.022 0.000 0.245 163 V C -0.854 175.239 176.094 -0.001 0.000 1.045 163 V CA 1.241 63.530 62.300 -0.018 0.000 1.024 163 V CB -1.068 30.736 31.823 -0.032 0.000 0.651 163 V HN 0.460 nan 8.190 nan 0.000 0.449 164 P HA -0.183 nan 4.420 nan 0.000 0.215 164 P C 1.761 179.076 177.300 0.026 0.000 1.153 164 P CA 1.480 64.588 63.100 0.013 0.000 0.853 164 P CB -0.088 31.614 31.700 0.004 0.000 0.788 165 R N -0.233 120.280 120.500 0.022 0.000 2.083 165 R HA -0.100 4.227 4.340 -0.022 0.000 0.237 165 R C 2.343 178.688 176.300 0.075 0.000 1.137 165 R CA 2.111 58.232 56.100 0.034 0.000 0.951 165 R CB -1.293 29.014 30.300 0.013 0.000 0.851 165 R HN 0.155 nan 8.270 nan 0.000 0.434 166 G N 0.608 109.454 108.800 0.076 0.000 2.408 166 G HA2 -0.286 3.661 3.960 -0.022 0.000 0.217 166 G HA3 -0.286 3.661 3.960 -0.022 0.000 0.217 166 G C 1.502 176.480 174.900 0.131 0.000 1.150 166 G CA 0.638 45.826 45.100 0.147 0.000 0.776 166 G HN 0.360 nan 8.290 nan 0.000 0.542 167 R N 0.436 120.967 120.500 0.053 0.000 2.073 167 R HA -0.064 4.262 4.340 -0.022 0.000 0.234 167 R C 2.444 178.765 176.300 0.035 0.000 1.134 167 R CA 1.601 57.713 56.100 0.021 0.000 0.952 167 R CB -0.304 30.012 30.300 0.026 0.000 0.850 167 R HN 0.189 nan 8.270 nan 0.000 0.433 168 K N 0.194 120.632 120.400 0.064 0.000 2.032 168 K HA -0.231 4.075 4.320 -0.022 0.000 0.209 168 K C 2.098 178.756 176.600 0.097 0.000 1.048 168 K CA 1.859 58.188 56.287 0.070 0.000 0.927 168 K CB -0.585 31.955 32.500 0.067 0.000 0.712 168 K HN 0.328 nan 8.250 nan 0.000 0.441 169 Y N 1.450 121.761 120.300 0.018 0.000 2.128 169 Y HA -0.187 4.350 4.550 -0.022 0.000 0.284 169 Y C 1.953 177.895 175.900 0.069 0.000 1.154 169 Y CA 1.547 59.669 58.100 0.036 0.000 1.149 169 Y CB -0.556 37.917 38.460 0.022 0.000 0.976 169 Y HN 0.002 nan 8.280 nan 0.000 0.505 170 L N 0.162 121.127 121.223 -0.429 0.000 2.093 170 L HA -0.150 4.177 4.340 -0.022 0.000 0.208 170 L C 2.422 179.239 176.870 -0.089 0.000 1.085 170 L CA 1.588 56.147 54.840 -0.468 0.000 0.755 170 L CB -0.520 41.256 42.059 -0.472 0.000 0.904 170 L HN 0.289 nan 8.230 nan 0.000 0.435 171 E N 0.045 120.224 120.200 -0.035 0.000 2.077 171 E HA -0.219 4.118 4.350 -0.022 0.000 0.193 171 E C 1.697 178.300 176.600 0.005 0.000 0.989 171 E CA 1.248 57.657 56.400 0.016 0.000 0.800 171 E CB -0.027 29.687 29.700 0.023 0.000 0.746 171 E HN 0.429 nan 8.360 nan 0.000 0.452 172 D N 0.728 121.138 120.400 0.016 0.000 2.178 172 D HA -0.138 4.489 4.640 -0.022 0.000 0.201 172 D C 1.811 178.131 176.300 0.032 0.000 0.980 172 D CA 0.641 54.674 54.000 0.054 0.000 0.842 172 D CB -0.070 40.800 40.800 0.117 0.000 0.948 172 D HN 0.147 nan 8.370 nan 0.000 0.472 173 L N -0.617 120.585 121.223 -0.036 0.000 2.465 173 L HA 0.017 4.344 4.340 -0.022 0.000 0.224 173 L C 1.311 178.066 176.870 -0.192 0.000 1.145 173 L CA 0.967 55.705 54.840 -0.171 0.000 0.834 173 L CB 0.029 42.016 42.059 -0.119 0.000 0.944 173 L HN 0.242 nan 8.230 nan 0.000 0.451 174 G N -1.301 107.427 108.800 -0.120 0.000 2.192 174 G HA2 -0.252 3.695 3.960 -0.022 0.000 0.193 174 G HA3 -0.252 3.695 3.960 -0.022 0.000 0.193 174 G C 0.138 174.879 174.900 -0.264 0.000 0.999 174 G CA -0.486 44.490 45.100 -0.206 0.000 0.659 174 G HN 0.166 nan 8.290 nan 0.000 0.503 175 F N 1.814 121.630 119.950 -0.224 0.000 2.459 175 F HA 0.614 5.128 4.527 -0.022 0.000 0.346 175 F C 1.231 176.916 175.800 -0.191 0.000 1.128 175 F CA -0.163 57.700 58.000 -0.229 0.000 1.268 175 F CB 0.665 39.553 39.000 -0.187 0.000 1.161 175 F HN -0.158 nan 8.300 nan 0.000 0.583 176 R N 1.985 122.440 120.500 -0.076 0.000 2.437 176 R HA 0.411 4.738 4.340 -0.022 0.000 0.310 176 R C -1.173 175.209 176.300 0.136 0.000 0.955 176 R CA -0.910 55.188 56.100 -0.004 0.000 0.851 176 R CB 1.666 31.931 30.300 -0.058 0.000 1.161 176 R HN 0.365 nan 8.270 nan 0.000 0.446 177 V N 3.271 123.266 119.914 0.134 0.000 2.572 177 V HA 0.014 4.121 4.120 -0.022 0.000 0.291 177 V C 1.611 177.819 176.094 0.191 0.000 1.039 177 V CA 0.564 62.966 62.300 0.169 0.000 1.055 177 V CB 1.076 32.980 31.823 0.137 0.000 0.969 177 V HN 0.938 nan 8.190 nan 0.000 0.482 178 T N 1.195 115.880 114.554 0.220 0.000 3.038 178 T HA 0.301 4.638 4.350 -0.022 0.000 0.244 178 T C 0.367 175.165 174.700 0.163 0.000 1.016 178 T CA -0.072 62.139 62.100 0.184 0.000 1.098 178 T CB 0.441 69.397 68.868 0.147 0.000 0.954 178 T HN 0.640 nan 8.240 nan 0.000 0.469 179 E N 1.342 121.648 120.200 0.176 0.000 2.408 179 E HA 0.536 4.873 4.350 -0.022 0.000 0.275 179 E C -1.814 174.972 176.600 0.311 0.000 0.935 179 E CA -0.855 55.633 56.400 0.147 0.000 0.775 179 E CB 2.258 31.897 29.700 -0.102 0.000 1.277 179 E HN 0.480 nan 8.360 nan 0.000 0.455 180 D N 0.112 120.702 120.400 0.318 0.000 2.596 180 D HA 0.494 5.121 4.640 -0.022 0.000 0.262 180 D C -0.914 175.633 176.300 0.411 0.000 1.210 180 D CA -0.624 53.636 54.000 0.433 0.000 0.873 180 D CB 0.839 41.824 40.800 0.309 0.000 1.408 180 D HN 0.327 nan 8.370 nan 0.000 0.441 181 I N 0.233 121.061 120.570 0.431 0.000 2.436 181 I HA 0.353 4.510 4.170 -0.022 0.000 0.289 181 I C -0.315 176.032 176.117 0.383 0.000 1.010 181 I CA -0.439 61.086 61.300 0.375 0.000 1.098 181 I CB 1.603 39.805 38.000 0.336 0.000 1.266 181 I HN 0.191 nan 8.210 nan 0.000 0.434 182 Q N 3.900 123.910 119.800 0.349 0.000 2.544 182 Q HA 0.423 4.750 4.340 -0.022 0.000 0.291 182 Q C -1.604 174.610 176.000 0.356 0.000 1.068 182 Q CA -1.011 55.003 55.803 0.351 0.000 0.785 182 Q CB 2.916 31.789 28.738 0.224 0.000 1.481 182 Q HN 0.669 nan 8.270 nan 0.000 0.430 183 D N -1.166 119.461 120.400 0.377 0.000 2.650 183 D HA 0.114 4.741 4.640 -0.022 0.000 0.255 183 D C 0.004 176.449 176.300 0.241 0.000 1.135 183 D CA -0.489 53.705 54.000 0.323 0.000 1.099 183 D CB 0.296 41.331 40.800 0.390 0.000 1.273 183 D HN 0.531 nan 8.370 nan 0.000 0.628 184 D N -1.795 118.743 120.400 0.231 0.000 2.328 184 D HA -0.022 4.605 4.640 -0.022 0.000 0.226 184 D C 0.245 176.621 176.300 0.128 0.000 1.066 184 D CA 0.242 54.338 54.000 0.161 0.000 0.861 184 D CB -0.185 40.701 40.800 0.143 0.000 0.912 184 D HN 0.570 nan 8.370 nan 0.000 0.521 185 E N -0.666 119.619 120.200 0.142 0.000 2.603 185 E HA 0.344 4.681 4.350 -0.022 0.000 0.211 185 E C 0.801 177.449 176.600 0.080 0.000 0.995 185 E CA 0.056 56.519 56.400 0.105 0.000 0.990 185 E CB 0.731 30.502 29.700 0.117 0.000 1.036 185 E HN 0.305 nan 8.360 nan 0.000 0.475 186 G N 1.332 110.181 108.800 0.082 0.000 2.157 186 G HA2 -0.236 3.711 3.960 -0.022 0.000 0.239 186 G HA3 -0.236 3.711 3.960 -0.022 0.000 0.239 186 G C 0.366 175.275 174.900 0.014 0.000 0.982 186 G CA 0.256 45.386 45.100 0.050 0.000 0.650 186 G HN 0.218 nan 8.290 nan 0.000 0.527 187 T N 1.799 116.354 114.554 0.002 0.000 2.806 187 T HA 0.568 4.905 4.350 -0.022 0.000 0.290 187 T C 0.277 174.859 174.700 -0.197 0.000 0.966 187 T CA 0.361 62.361 62.100 -0.167 0.000 1.060 187 T CB 1.562 70.241 68.868 -0.315 0.000 0.927 187 T HN 0.185 nan 8.240 nan 0.000 0.485 188 T N 3.476 117.897 114.554 -0.221 0.000 2.795 188 T HA 0.318 4.655 4.350 -0.022 0.000 0.282 188 T C 0.102 174.649 174.700 -0.254 0.000 0.980 188 T CA -0.399 61.639 62.100 -0.104 0.000 1.012 188 T CB 0.671 69.534 68.868 -0.010 0.000 0.936 188 T HN 0.571 nan 8.240 nan 0.000 0.457 189 Y N 1.284 121.623 120.300 0.064 0.000 2.507 189 Y HA 0.586 5.123 4.550 -0.022 0.000 0.263 189 Y C 1.152 177.076 175.900 0.040 0.000 1.093 189 Y CA -0.249 57.881 58.100 0.049 0.000 1.285 189 Y CB 0.691 39.181 38.460 0.050 0.000 1.115 189 Y HN 0.766 nan 8.280 nan 0.000 0.533 190 A N -0.166 122.767 122.820 0.189 0.000 2.599 190 A HA 0.830 5.137 4.320 -0.022 0.000 0.294 190 A C -1.686 175.932 177.584 0.056 0.000 1.055 190 A CA -0.196 51.843 52.037 0.004 0.000 0.683 190 A CB 0.441 19.398 19.000 -0.071 0.000 1.278 190 A HN 0.153 nan 8.150 nan 0.000 0.412 191 A N 0.852 123.559 122.820 -0.188 0.000 2.520 191 A HA 0.778 5.085 4.320 -0.022 0.000 0.298 191 A C -1.493 175.991 177.584 -0.166 0.000 1.051 191 A CA -0.343 51.723 52.037 0.049 0.000 0.690 191 A CB 1.070 20.097 19.000 0.045 0.000 1.281 191 A HN 0.962 nan 8.150 nan 0.000 0.402 192 W N 2.842 124.101 121.300 -0.068 0.000 2.632 192 W HA 0.630 5.277 4.660 -0.022 0.000 0.328 192 W C -0.514 176.002 176.519 -0.004 0.000 1.044 192 W CA -0.581 56.685 57.345 -0.133 0.000 1.225 192 W CB 2.114 31.387 29.460 -0.311 0.000 1.396 192 W HN 0.782 nan 8.180 nan 0.000 0.499 193 M N 2.171 121.921 119.600 0.249 0.000 2.421 193 M HA 0.438 4.905 4.480 -0.022 0.000 0.287 193 M C -1.601 174.949 176.300 0.416 0.000 1.183 193 M CA -0.715 54.750 55.300 0.276 0.000 0.916 193 M CB 2.062 34.755 32.600 0.155 0.000 1.701 193 M HN 0.588 nan 8.290 nan 0.000 0.470 194 H N 0.282 119.515 119.070 0.271 0.000 2.865 194 H HA 0.774 5.317 4.556 -0.022 0.000 0.372 194 H C -0.521 174.813 175.328 0.010 0.000 1.173 194 H CA -0.779 55.381 56.048 0.186 0.000 1.147 194 H CB 1.973 31.783 29.762 0.080 0.000 1.805 194 H HN 0.662 nan 8.280 nan 0.000 0.553 195 R N 0.850 121.240 120.500 -0.184 0.000 2.243 195 R HA 0.041 4.368 4.340 -0.022 0.000 0.193 195 R C 1.338 177.661 176.300 0.038 0.000 0.933 195 R CA 0.999 56.900 56.100 -0.332 0.000 1.105 195 R CB -0.167 29.865 30.300 -0.447 0.000 1.169 195 R HN 0.803 nan 8.270 nan 0.000 0.599 196 K N 0.071 120.563 120.400 0.154 0.000 2.487 196 K HA 0.118 4.425 4.320 -0.022 0.000 0.192 196 K C 0.656 177.337 176.600 0.135 0.000 1.027 196 K CA 1.000 57.359 56.287 0.121 0.000 1.054 196 K CB 0.353 32.890 32.500 0.062 0.000 0.824 196 K HN 0.172 nan 8.250 nan 0.000 0.510 197 G N 1.216 110.111 108.800 0.158 0.000 2.141 197 G HA2 -0.285 3.662 3.960 -0.022 0.000 0.231 197 G HA3 -0.285 3.662 3.960 -0.022 0.000 0.231 197 G C 0.194 174.938 174.900 -0.259 0.000 0.984 197 G CA 0.376 45.346 45.100 -0.217 0.000 0.660 197 G HN 0.628 nan 8.290 nan 0.000 0.525 198 T N -3.479 110.974 114.554 -0.169 0.000 2.892 198 T HA 0.664 5.001 4.350 -0.022 0.000 0.280 198 T C 1.502 176.070 174.700 -0.220 0.000 1.004 198 T CA 0.248 62.268 62.100 -0.135 0.000 0.950 198 T CB 1.583 70.459 68.868 0.013 0.000 1.309 198 T HN 0.487 nan 8.240 nan 0.000 0.592 199 V N 1.425 121.246 119.914 -0.154 0.000 2.407 199 V HA 0.047 4.154 4.120 -0.022 0.000 0.248 199 V C 1.016 177.228 176.094 0.196 0.000 1.055 199 V CA 1.918 64.138 62.300 -0.134 0.000 1.049 199 V CB -1.402 30.311 31.823 -0.184 0.000 0.662 199 V HN 1.088 nan 8.190 nan 0.000 0.455 200 H N -3.210 115.867 119.070 0.013 0.000 3.042 200 H HA 0.406 4.948 4.556 -0.022 0.000 0.346 200 H C -0.564 174.811 175.328 0.079 0.000 1.294 200 H CA -1.092 55.014 56.048 0.097 0.000 1.141 200 H CB 1.072 30.882 29.762 0.081 0.000 1.872 200 H HN -0.065 nan 8.280 nan 0.000 0.541 201 D N -0.130 120.394 120.400 0.207 0.000 2.470 201 D HA 0.063 4.690 4.640 -0.022 0.000 0.238 201 D C 0.141 176.513 176.300 0.120 0.000 1.054 201 D CA 0.747 54.812 54.000 0.108 0.000 0.896 201 D CB 1.612 42.596 40.800 0.307 0.000 1.118 201 D HN 0.486 nan 8.370 nan 0.000 0.497 202 T N -0.567 114.112 114.554 0.208 0.000 2.812 202 T HA 0.679 5.016 4.350 -0.022 0.000 0.294 202 T C -1.869 172.855 174.700 0.040 0.000 1.159 202 T CA -0.500 61.668 62.100 0.113 0.000 1.008 202 T CB 2.095 71.037 68.868 0.124 0.000 1.289 202 T HN 0.008 nan 8.240 nan 0.000 0.514 203 A N 1.340 124.098 122.820 -0.105 0.000 2.606 203 A HA 0.796 5.103 4.320 -0.022 0.000 0.293 203 A C -2.011 175.352 177.584 -0.368 0.000 1.082 203 A CA -0.659 51.176 52.037 -0.337 0.000 0.685 203 A CB 1.207 19.814 19.000 -0.654 0.000 1.284 203 A HN 0.753 nan 8.150 nan 0.000 0.408 204 L N 1.163 122.135 121.223 -0.417 0.000 2.333 204 L HA 0.612 4.939 4.340 -0.022 0.000 0.280 204 L C -0.459 176.210 176.870 -0.336 0.000 1.004 204 L CA -0.450 54.210 54.840 -0.300 0.000 0.820 204 L CB 2.230 44.179 42.059 -0.184 0.000 1.247 204 L HN 0.721 nan 8.230 nan 0.000 0.416 205 T N 1.501 115.913 114.554 -0.237 0.000 2.786 205 T HA 0.389 4.726 4.350 -0.022 0.000 0.283 205 T C 0.403 175.083 174.700 -0.035 0.000 0.992 205 T CA -0.553 61.450 62.100 -0.163 0.000 0.954 205 T CB 1.638 70.364 68.868 -0.237 0.000 0.934 205 T HN 0.728 nan 8.240 nan 0.000 0.440 206 G N 1.539 110.353 108.800 0.023 0.000 2.365 206 G HA2 0.528 4.475 3.960 -0.022 0.000 0.249 206 G HA3 0.528 4.475 3.960 -0.022 0.000 0.249 206 G C 0.247 175.189 174.900 0.070 0.000 1.288 206 G CA 0.085 45.209 45.100 0.040 0.000 0.887 206 G HN 1.033 nan 8.290 nan 0.000 0.524 207 G N 1.608 110.439 108.800 0.050 0.000 2.313 207 G HA2 0.291 4.238 3.960 -0.022 0.000 0.296 207 G HA3 0.291 4.238 3.960 -0.022 0.000 0.296 207 G C -0.892 174.029 174.900 0.034 0.000 1.356 207 G CA -1.157 43.976 45.100 0.056 0.000 0.833 207 G HN 0.663 nan 8.290 nan 0.000 0.552 208 N N 0.098 118.812 118.700 0.024 0.000 2.412 208 N HA 0.498 5.225 4.740 -0.022 0.000 0.254 208 N C 0.526 176.034 175.510 -0.003 0.000 1.232 208 N CA 1.221 54.273 53.050 0.003 0.000 0.880 208 N CB 1.367 39.851 38.487 -0.006 0.000 1.076 208 N HN 1.214 nan 8.380 nan 0.000 0.458 209 G N 0.866 109.651 108.800 -0.025 0.000 2.600 209 G HA2 0.451 4.398 3.960 -0.022 0.000 0.293 209 G HA3 0.451 4.398 3.960 -0.022 0.000 0.293 209 G C -3.231 171.587 174.900 -0.137 0.000 1.408 209 G CA -0.868 44.199 45.100 -0.054 0.000 0.782 209 G HN 0.305 nan 8.290 nan 0.000 0.482 210 P HA 0.399 nan 4.420 nan 0.000 0.281 210 P C -0.767 176.325 177.300 -0.346 0.000 1.252 210 P CA -0.039 62.725 63.100 -0.559 0.000 0.778 210 P CB 1.289 32.207 31.700 -1.305 0.000 0.895 211 R N 1.696 122.154 120.500 -0.070 0.000 2.740 211 R HA 0.520 4.847 4.340 -0.022 0.000 0.273 211 R C -0.865 175.566 176.300 0.217 0.000 0.998 211 R CA -1.278 54.831 56.100 0.015 0.000 0.900 211 R CB 1.765 32.060 30.300 -0.008 0.000 1.223 211 R HN 0.339 nan 8.270 nan 0.000 0.466 212 L N 2.882 124.191 121.223 0.142 0.000 2.281 212 L HA 0.197 4.524 4.340 -0.022 0.000 0.285 212 L C 1.172 178.062 176.870 0.033 0.000 1.074 212 L CA 0.254 55.165 54.840 0.119 0.000 0.817 212 L CB 0.528 42.615 42.059 0.047 0.000 1.168 212 L HN 0.629 nan 8.230 nan 0.000 0.434 213 H N 5.047 124.065 119.070 -0.086 0.000 2.307 213 H HA 0.045 4.590 4.556 -0.019 0.000 0.303 213 H C -0.297 175.026 175.328 -0.009 0.000 1.073 213 H CA 1.730 57.688 56.048 -0.150 0.000 1.338 213 H CB 0.408 29.997 29.762 -0.288 0.000 1.389 213 H HN 0.804 nan 8.280 nan 0.000 0.503 214 H N -3.021 116.159 119.070 0.183 0.000 2.967 214 H HA 0.358 4.901 4.556 -0.023 0.000 0.318 214 H C -1.578 173.856 175.328 0.177 0.000 1.375 214 H CA -0.775 55.392 56.048 0.199 0.000 1.132 214 H CB 0.845 30.817 29.762 0.350 0.000 1.848 214 H HN -0.062 nan 8.280 nan 0.000 0.524 215 V N 0.590 120.690 119.914 0.311 0.000 2.555 215 V HA 0.693 4.799 4.120 -0.022 0.000 0.302 215 V C 0.169 176.317 176.094 0.090 0.000 1.038 215 V CA -0.364 62.031 62.300 0.159 0.000 0.887 215 V CB 1.148 33.065 31.823 0.155 0.000 0.991 215 V HN 0.996 nan 8.190 nan 0.000 0.434 216 A N 4.261 126.877 122.820 -0.340 0.000 2.342 216 A HA 0.924 5.231 4.320 -0.022 0.000 0.323 216 A C -1.211 176.033 177.584 -0.568 0.000 1.125 216 A CA -0.352 51.426 52.037 -0.432 0.000 0.785 216 A CB 0.808 19.187 19.000 -1.034 0.000 1.221 216 A HN 0.615 nan 8.150 nan 0.000 0.463 217 F N 0.828 120.727 119.950 -0.084 0.000 2.522 217 F HA 0.545 5.059 4.527 -0.022 0.000 0.324 217 F C 0.876 176.700 175.800 0.040 0.000 1.077 217 F CA -0.221 57.762 58.000 -0.028 0.000 0.944 217 F CB 2.495 41.505 39.000 0.016 0.000 1.175 217 F HN 0.501 nan 8.300 nan 0.000 0.468 218 S N 0.182 116.023 115.700 0.235 0.000 2.646 218 S HA 0.641 5.098 4.470 -0.022 0.000 0.276 218 S C -0.054 174.627 174.600 0.136 0.000 1.222 218 S CA -0.721 57.609 58.200 0.218 0.000 1.014 218 S CB 1.411 64.723 63.200 0.186 0.000 0.991 218 S HN 0.711 nan 8.310 nan 0.000 0.533 219 T N -1.767 112.843 114.554 0.093 0.000 2.910 219 T HA 0.493 4.830 4.350 -0.022 0.000 0.287 219 T C 0.440 175.149 174.700 0.015 0.000 1.050 219 T CA -0.649 61.448 62.100 -0.005 0.000 1.011 219 T CB 0.781 69.642 68.868 -0.011 0.000 1.195 219 T HN 0.596 nan 8.240 nan 0.000 0.540 220 H N -0.148 118.976 119.070 0.090 0.000 2.343 220 H HA 0.255 4.798 4.556 -0.021 0.000 0.303 220 H C 0.693 176.017 175.328 -0.007 0.000 1.068 220 H CA 0.898 57.001 56.048 0.090 0.000 1.359 220 H CB 0.368 30.223 29.762 0.156 0.000 1.402 220 H HN 0.565 nan 8.280 nan 0.000 0.515 221 E N -0.467 119.725 120.200 -0.013 0.000 2.392 221 E HA 0.190 4.527 4.350 -0.022 0.000 0.269 221 E C 0.143 176.546 176.600 -0.329 0.000 0.924 221 E CA -0.645 55.629 56.400 -0.210 0.000 0.784 221 E CB 2.121 31.620 29.700 -0.336 0.000 1.292 221 E HN 0.103 nan 8.360 nan 0.000 0.447 222 K N 0.324 120.516 120.400 -0.347 0.000 2.097 222 K HA -0.181 4.126 4.320 -0.022 0.000 0.206 222 K C 1.912 178.307 176.600 -0.343 0.000 1.049 222 K CA 1.745 57.716 56.287 -0.528 0.000 0.933 222 K CB -0.322 31.611 32.500 -0.945 0.000 0.717 222 K HN 0.523 nan 8.250 nan 0.000 0.442 223 H N 0.232 119.215 119.070 -0.145 0.000 2.489 223 H HA -0.031 4.512 4.556 -0.022 0.000 0.295 223 H C 1.176 176.499 175.328 -0.009 0.000 1.082 223 H CA 1.715 57.727 56.048 -0.060 0.000 1.295 223 H CB -0.569 29.171 29.762 -0.035 0.000 1.380 223 H HN 0.251 nan 8.280 nan 0.000 0.548 224 N N 0.377 118.911 118.700 -0.277 0.000 2.188 224 N HA -0.018 4.709 4.740 -0.022 0.000 0.184 224 N C 1.501 176.999 175.510 -0.020 0.000 1.018 224 N CA 1.491 54.486 53.050 -0.091 0.000 0.858 224 N CB 0.002 38.401 38.487 -0.148 0.000 0.989 224 N HN 0.363 nan 8.380 nan 0.000 0.426 225 I N 0.560 121.140 120.570 0.016 0.000 2.286 225 I HA -0.172 3.985 4.170 -0.022 0.000 0.245 225 I C 1.778 177.960 176.117 0.109 0.000 1.104 225 I CA 0.870 62.227 61.300 0.095 0.000 1.397 225 I CB -0.191 37.952 38.000 0.238 0.000 1.072 225 I HN 0.122 nan 8.210 nan 0.000 0.417 226 I N 0.657 121.308 120.570 0.136 0.000 2.208 226 I HA -0.342 3.815 4.170 -0.022 0.000 0.245 226 I C 2.699 178.856 176.117 0.067 0.000 1.097 226 I CA 1.447 62.819 61.300 0.120 0.000 1.363 226 I CB -0.370 37.701 38.000 0.118 0.000 1.051 226 I HN 0.302 nan 8.210 nan 0.000 0.413 227 Q N 1.658 121.492 119.800 0.057 0.000 2.124 227 Q HA -0.191 4.136 4.340 -0.022 0.000 0.202 227 Q C 1.966 177.962 176.000 -0.007 0.000 0.977 227 Q CA 1.883 57.702 55.803 0.027 0.000 0.850 227 Q CB -0.441 28.316 28.738 0.031 0.000 0.901 227 Q HN 0.550 nan 8.270 nan 0.000 0.429 228 I N -0.355 120.205 120.570 -0.017 0.000 2.163 228 I HA -0.372 3.785 4.170 -0.022 0.000 0.243 228 I C 2.314 178.415 176.117 -0.028 0.000 1.085 228 I CA 1.040 62.312 61.300 -0.047 0.000 1.347 228 I CB -0.543 37.422 38.000 -0.057 0.000 1.044 228 I HN 0.319 nan 8.210 nan 0.000 0.408 229 C N 0.723 120.024 119.300 0.001 0.000 2.413 229 C HA -0.195 4.252 4.460 -0.022 0.000 0.276 229 C C 2.504 177.498 174.990 0.006 0.000 1.236 229 C CA 0.932 59.957 59.018 0.011 0.000 1.735 229 C CB -1.053 26.703 27.740 0.027 0.000 2.031 229 C HN 0.532 nan 8.230 nan 0.000 0.474 230 D N 0.372 120.777 120.400 0.008 0.000 2.117 230 D HA -0.129 4.498 4.640 -0.022 0.000 0.197 230 D C 2.150 178.445 176.300 -0.008 0.000 0.987 230 D CA 1.155 55.158 54.000 0.005 0.000 0.829 230 D CB -0.478 40.327 40.800 0.009 0.000 0.961 230 D HN 0.548 nan 8.370 nan 0.000 0.460 231 K N 0.198 120.585 120.400 -0.021 0.000 2.057 231 K HA -0.064 4.243 4.320 -0.022 0.000 0.207 231 K C 2.177 178.758 176.600 -0.033 0.000 1.049 231 K CA 0.829 57.095 56.287 -0.035 0.000 0.931 231 K CB -0.009 32.455 32.500 -0.060 0.000 0.714 231 K HN 0.045 nan 8.250 nan 0.000 0.440 232 M N -0.157 119.425 119.600 -0.029 0.000 2.213 232 M HA -0.076 4.391 4.480 -0.022 0.000 0.263 232 M C 2.218 178.517 176.300 -0.002 0.000 1.062 232 M CA 1.615 56.906 55.300 -0.015 0.000 1.105 232 M CB -0.379 32.220 32.600 -0.002 0.000 1.385 232 M HN 0.379 nan 8.290 nan 0.000 0.417 233 G N 0.262 109.062 108.800 0.000 0.000 2.421 233 G HA2 -0.155 3.792 3.960 -0.022 0.000 0.216 233 G HA3 -0.155 3.792 3.960 -0.022 0.000 0.216 233 G C 1.649 176.549 174.900 -0.001 0.000 1.171 233 G CA 0.987 46.089 45.100 0.003 0.000 0.775 233 G HN 0.532 nan 8.290 nan 0.000 0.543 234 A N 0.411 123.227 122.820 -0.006 0.000 1.933 234 A HA 0.124 4.431 4.320 -0.022 0.000 0.218 234 A C 2.274 179.853 177.584 -0.009 0.000 1.175 234 A CA 1.078 53.110 52.037 -0.008 0.000 0.628 234 A CB -0.337 18.655 19.000 -0.012 0.000 0.814 234 A HN 0.358 nan 8.150 nan 0.000 0.444 235 L N -1.469 119.747 121.223 -0.011 0.000 2.599 235 L HA 0.064 4.391 4.340 -0.022 0.000 0.230 235 L C 0.421 177.291 176.870 -0.001 0.000 1.141 235 L CA -0.199 54.636 54.840 -0.009 0.000 0.877 235 L CB -0.114 41.935 42.059 -0.016 0.000 1.009 235 L HN 0.299 nan 8.230 nan 0.000 0.447 236 R N 1.035 121.536 120.500 0.001 0.000 3.422 236 R HA -0.178 4.149 4.340 -0.022 0.000 0.267 236 R C 0.320 176.625 176.300 0.009 0.000 1.074 236 R CA 1.013 57.116 56.100 0.004 0.000 0.718 236 R CB -2.223 28.079 30.300 0.003 0.000 1.157 236 R HN 0.607 nan 8.270 nan 0.000 0.440 237 I N -3.167 117.412 120.570 0.014 0.000 3.491 237 I HA 0.163 4.320 4.170 -0.022 0.000 0.332 237 I C 1.395 177.531 176.117 0.032 0.000 1.565 237 I CA 0.028 61.343 61.300 0.026 0.000 1.050 237 I CB 0.983 39.009 38.000 0.043 0.000 1.348 237 I HN 0.023 nan 8.210 nan 0.000 0.506 238 S N 0.686 116.399 115.700 0.022 0.000 2.442 238 S HA -0.232 4.225 4.470 -0.022 0.000 0.236 238 S C 1.547 176.161 174.600 0.025 0.000 1.007 238 S CA 1.430 59.644 58.200 0.023 0.000 0.965 238 S CB -0.625 62.585 63.200 0.017 0.000 0.773 238 S HN 0.743 nan 8.310 nan 0.000 0.504 239 D N 1.423 121.835 120.400 0.018 0.000 2.350 239 D HA -0.134 4.492 4.640 -0.022 0.000 0.216 239 D C 1.492 177.803 176.300 0.019 0.000 0.968 239 D CA 0.499 54.507 54.000 0.012 0.000 0.894 239 D CB -0.336 40.465 40.800 0.003 0.000 0.909 239 D HN 0.313 nan 8.370 nan 0.000 0.520 240 R N 0.216 120.737 120.500 0.036 0.000 2.317 240 R HA 0.304 4.631 4.340 -0.022 0.000 0.208 240 R C 0.519 176.872 176.300 0.089 0.000 0.914 240 R CA -0.316 55.815 56.100 0.051 0.000 1.060 240 R CB 0.013 30.358 30.300 0.075 0.000 1.015 240 R HN 0.317 nan 8.270 nan 0.000 0.498 241 I N 1.610 122.226 120.570 0.076 0.000 2.322 241 I HA 0.027 4.184 4.170 -0.022 0.000 0.292 241 I C 1.664 177.835 176.117 0.090 0.000 1.060 241 I CA 0.048 61.401 61.300 0.089 0.000 1.309 241 I CB 1.112 39.148 38.000 0.061 0.000 1.415 241 I HN 0.111 nan 8.210 nan 0.000 0.492 242 E N 6.766 127.049 120.200 0.139 0.000 2.060 242 E HA 0.035 4.372 4.350 -0.022 0.000 0.189 242 E C 0.701 177.387 176.600 0.142 0.000 0.974 242 E CA 0.504 56.985 56.400 0.136 0.000 0.808 242 E CB 0.612 30.419 29.700 0.179 0.000 0.768 242 E HN 0.552 nan 8.360 nan 0.000 0.453 243 R N -1.162 119.469 120.500 0.220 0.000 2.536 243 R HA 0.419 4.746 4.340 -0.022 0.000 0.269 243 R C -0.855 175.588 176.300 0.237 0.000 1.113 243 R CA 0.346 56.575 56.100 0.215 0.000 0.948 243 R CB 1.528 31.970 30.300 0.237 0.000 1.237 243 R HN 0.300 nan 8.270 nan 0.000 0.441 244 G N 3.343 112.183 108.800 0.067 0.000 2.466 244 G HA2 -0.109 3.838 3.960 -0.022 0.000 0.316 244 G HA3 -0.109 3.838 3.960 -0.022 0.000 0.316 244 G C -2.793 172.019 174.900 -0.146 0.000 1.270 244 G CA -0.624 44.369 45.100 -0.177 0.000 0.982 244 G HN 0.553 nan 8.290 nan 0.000 0.506 245 P HA 0.599 nan 4.420 nan 0.000 0.274 245 P C 0.388 177.162 177.300 -0.876 0.000 1.237 245 P CA 0.756 63.491 63.100 -0.607 0.000 0.793 245 P CB 1.426 32.910 31.700 -0.361 0.000 0.977 246 G N 0.108 107.814 108.800 -1.823 0.000 2.663 246 G HA2 0.555 4.502 3.960 -0.022 0.000 0.299 246 G HA3 0.555 4.502 3.960 -0.022 0.000 0.299 246 G C -1.615 172.097 174.900 -1.979 0.000 1.372 246 G CA -0.829 43.171 45.100 -1.833 0.000 0.781 246 G HN 0.615 nan 8.290 nan 0.000 0.491 247 R N 0.039 119.490 120.500 -1.749 0.000 2.387 247 R HA 0.504 4.831 4.340 -0.022 0.000 0.314 247 R C -0.546 175.529 176.300 -0.375 0.000 0.958 247 R CA -0.596 54.997 56.100 -0.846 0.000 0.846 247 R CB 0.261 30.156 30.300 -0.676 0.000 1.147 247 R HN 0.541 nan 8.270 nan 0.000 0.447 248 H N 2.209 121.216 119.070 -0.106 0.000 2.690 248 H HA 0.165 4.708 4.556 -0.022 0.000 0.365 248 H C 0.957 176.100 175.328 -0.310 0.000 1.142 248 H CA 0.830 56.733 56.048 -0.242 0.000 1.417 248 H CB 1.688 31.276 29.762 -0.290 0.000 1.446 248 H HN 0.903 nan 8.280 nan 0.000 0.599 249 G N 2.069 110.710 108.800 -0.266 0.000 2.551 249 G HA2 -0.094 3.853 3.960 -0.022 0.000 0.214 249 G HA3 -0.094 3.853 3.960 -0.022 0.000 0.214 249 G C 0.191 174.689 174.900 -0.669 0.000 1.250 249 G CA 0.022 44.790 45.100 -0.553 0.000 0.825 249 G HN 0.456 nan 8.290 nan 0.000 0.549 250 V N 2.012 121.266 119.914 -1.100 0.000 2.557 250 V HA 0.243 4.350 4.120 -0.022 0.000 0.301 250 V C 1.478 177.191 176.094 -0.635 0.000 1.026 250 V CA 1.623 63.364 62.300 -0.932 0.000 1.137 250 V CB 0.500 31.440 31.823 -1.471 0.000 0.917 250 V HN 1.408 nan 8.190 nan 0.000 0.484 251 S N 3.260 118.750 115.700 -0.350 0.000 2.105 251 S HA -0.322 4.135 4.470 -0.022 0.000 0.242 251 S C 1.030 175.650 174.600 0.034 0.000 1.128 251 S CA 1.388 59.494 58.200 -0.157 0.000 1.482 251 S CB -1.820 61.279 63.200 -0.168 0.000 1.865 251 S HN 1.926 nan 8.310 nan 0.000 0.577 252 N N 1.026 119.708 118.700 -0.030 0.000 2.732 252 N HA -0.183 4.544 4.740 -0.022 0.000 0.250 252 N C 0.017 175.493 175.510 -0.056 0.000 1.097 252 N CA 2.073 55.083 53.050 -0.068 0.000 0.812 252 N CB -1.650 36.840 38.487 0.005 0.000 1.148 252 N HN 1.900 nan 8.380 nan 0.000 0.572 253 A N -0.228 122.547 122.820 -0.075 0.000 2.340 253 A HA 0.495 4.802 4.320 -0.022 0.000 0.268 253 A C 0.055 177.590 177.584 -0.083 0.000 1.100 253 A CA -0.371 51.535 52.037 -0.218 0.000 0.803 253 A CB 0.140 18.614 19.000 -0.876 0.000 1.043 253 A HN 0.322 nan 8.150 nan 0.000 0.488 254 F N 2.354 122.181 119.950 -0.206 0.000 2.412 254 F HA 0.517 5.031 4.527 -0.022 0.000 0.348 254 F C -0.086 175.616 175.800 -0.164 0.000 1.102 254 F CA 0.452 58.337 58.000 -0.191 0.000 1.196 254 F CB 0.487 39.416 39.000 -0.118 0.000 1.144 254 F HN 0.613 nan 8.300 nan 0.000 0.541 255 Y N 4.449 124.302 120.300 -0.744 0.000 2.655 255 Y HA 0.786 5.322 4.550 -0.023 0.000 0.336 255 Y C -2.345 173.232 175.900 -0.538 0.000 1.154 255 Y CA -1.902 55.878 58.100 -0.533 0.000 1.055 255 Y CB 1.238 39.273 38.460 -0.708 0.000 1.295 255 Y HN 0.671 nan 8.280 nan 0.000 0.465 256 L N 1.725 122.806 121.223 -0.237 0.000 2.549 256 L HA 0.596 4.923 4.340 -0.022 0.000 0.259 256 L C -2.468 174.280 176.870 -0.203 0.000 0.934 256 L CA -0.863 53.861 54.840 -0.193 0.000 0.865 256 L CB 2.033 44.027 42.059 -0.108 0.000 1.352 256 L HN 0.702 nan 8.230 nan 0.000 0.410 257 Y N 5.440 125.866 120.300 0.210 0.000 2.341 257 Y HA 0.733 5.269 4.550 -0.024 0.000 0.338 257 Y C 0.247 176.250 175.900 0.171 0.000 0.965 257 Y CA -0.612 57.621 58.100 0.222 0.000 1.108 257 Y CB 1.553 40.207 38.460 0.323 0.000 1.180 257 Y HN 0.600 nan 8.280 nan 0.000 0.458 258 I N 0.788 121.542 120.570 0.306 0.000 2.957 258 I HA 0.742 4.899 4.170 -0.022 0.000 0.310 258 I C -1.562 174.693 176.117 0.232 0.000 1.063 258 I CA -1.361 60.092 61.300 0.256 0.000 1.033 258 I CB 2.514 40.673 38.000 0.264 0.000 1.230 258 I HN 0.403 nan 8.210 nan 0.000 0.447 259 L N 3.195 124.493 121.223 0.125 0.000 2.333 259 L HA 0.414 4.741 4.340 -0.022 0.000 0.280 259 L C -0.483 176.133 176.870 -0.423 0.000 1.004 259 L CA -0.770 54.037 54.840 -0.054 0.000 0.820 259 L CB 1.544 43.564 42.059 -0.065 0.000 1.247 259 L HN 0.711 nan 8.230 nan 0.000 0.416 260 D N 3.718 123.748 120.400 -0.617 0.000 2.398 260 D HA 0.156 4.783 4.640 -0.022 0.000 0.247 260 D C -2.065 173.815 176.300 -0.699 0.000 1.227 260 D CA -1.943 51.273 54.000 -1.307 0.000 0.980 260 D CB 0.654 40.974 40.800 -0.799 0.000 1.106 260 D HN 0.136 nan 8.370 nan 0.000 0.493 261 P HA -0.063 nan 4.420 nan 0.000 0.221 261 P C 0.204 177.369 177.300 -0.226 0.000 1.145 261 P CA 1.123 64.047 63.100 -0.294 0.000 0.795 261 P CB 0.150 31.745 31.700 -0.175 0.000 0.775 262 D N -1.663 118.586 120.400 -0.253 0.000 2.342 262 D HA 0.079 4.706 4.640 -0.022 0.000 0.221 262 D C 0.086 176.138 176.300 -0.414 0.000 1.101 262 D CA 0.039 53.845 54.000 -0.323 0.000 0.837 262 D CB -0.487 40.071 40.800 -0.405 0.000 0.938 262 D HN -0.009 nan 8.370 nan 0.000 0.508 263 N N 0.800 119.313 118.700 -0.312 0.000 2.782 263 N HA -0.169 4.557 4.740 -0.022 0.000 0.251 263 N C -0.612 174.781 175.510 -0.196 0.000 1.101 263 N CA 0.502 53.412 53.050 -0.233 0.000 0.764 263 N CB -1.257 37.118 38.487 -0.187 0.000 1.122 263 N HN 0.378 nan 8.380 nan 0.000 0.561 264 H N 0.630 119.657 119.070 -0.072 0.000 2.803 264 H HA 0.163 4.710 4.556 -0.015 0.000 0.330 264 H C 1.033 176.377 175.328 0.027 0.000 1.057 264 H CA 0.117 56.161 56.048 -0.007 0.000 1.458 264 H CB 0.561 30.360 29.762 0.062 0.000 1.470 264 H HN 0.203 nan 8.280 nan 0.000 0.560 265 R N 3.682 124.293 120.500 0.185 0.000 2.297 265 R HA 0.267 4.594 4.340 -0.022 0.000 0.308 265 R C -0.762 175.741 176.300 0.339 0.000 1.029 265 R CA -0.581 55.639 56.100 0.200 0.000 0.929 265 R CB 0.339 30.698 30.300 0.098 0.000 1.046 265 R HN 0.416 nan 8.270 nan 0.000 0.461 266 I N 3.368 124.158 120.570 0.367 0.000 2.465 266 I HA 0.282 4.439 4.170 -0.022 0.000 0.291 266 I C -0.135 176.182 176.117 0.333 0.000 1.014 266 I CA -0.559 60.986 61.300 0.409 0.000 1.093 266 I CB 1.668 39.952 38.000 0.473 0.000 1.267 266 I HN 0.730 nan 8.210 nan 0.000 0.431 267 E N 5.898 126.251 120.200 0.255 0.000 2.179 267 E HA 0.518 4.855 4.350 -0.022 0.000 0.275 267 E C -1.235 175.437 176.600 0.120 0.000 0.945 267 E CA -0.688 55.735 56.400 0.039 0.000 0.792 267 E CB 1.640 31.269 29.700 -0.118 0.000 1.125 267 E HN 0.308 nan 8.360 nan 0.000 0.397 268 I N 4.017 124.635 120.570 0.080 0.000 2.412 268 I HA 0.353 4.510 4.170 -0.022 0.000 0.296 268 I C -0.702 175.546 176.117 0.219 0.000 0.987 268 I CA -0.670 60.723 61.300 0.155 0.000 1.180 268 I CB 0.742 38.800 38.000 0.096 0.000 1.340 268 I HN 0.595 nan 8.210 nan 0.000 0.455 269 Y N 3.588 123.952 120.300 0.106 0.000 2.513 269 Y HA 0.584 5.120 4.550 -0.022 0.000 0.340 269 Y C -0.658 175.338 175.900 0.160 0.000 1.055 269 Y CA -0.314 57.882 58.100 0.160 0.000 1.020 269 Y CB 2.145 40.728 38.460 0.206 0.000 1.301 269 Y HN 0.686 nan 8.280 nan 0.000 0.453 270 T N 4.488 119.017 114.554 -0.041 0.000 2.889 270 T HA 0.322 4.659 4.350 -0.022 0.000 0.315 270 T C -1.529 173.105 174.700 -0.110 0.000 1.291 270 T CA -0.242 61.859 62.100 0.001 0.000 1.028 270 T CB 1.381 70.291 68.868 0.070 0.000 1.235 270 T HN 0.821 nan 8.240 nan 0.000 0.491 271 Q N 1.303 121.092 119.800 -0.020 0.000 2.479 271 Q HA -0.135 4.192 4.340 -0.022 0.000 0.282 271 Q C -0.498 175.491 176.000 -0.018 0.000 1.279 271 Q CA 0.953 56.761 55.803 0.009 0.000 0.815 271 Q CB -1.304 27.448 28.738 0.024 0.000 1.204 271 Q HN 0.871 nan 8.270 nan 0.000 0.444 272 D N -0.099 120.272 120.400 -0.048 0.000 2.376 272 D HA 0.310 4.937 4.640 -0.022 0.000 0.268 272 D C 0.345 176.680 176.300 0.058 0.000 1.252 272 D CA 0.060 54.045 54.000 -0.024 0.000 1.041 272 D CB 0.258 41.024 40.800 -0.056 0.000 1.109 272 D HN 0.257 nan 8.370 nan 0.000 0.552 273 Y N -3.629 116.708 120.300 0.062 0.000 2.659 273 Y HA 0.510 5.047 4.550 -0.021 0.000 0.333 273 Y C -0.658 175.299 175.900 0.095 0.000 1.064 273 Y CA -1.970 56.175 58.100 0.074 0.000 1.141 273 Y CB 0.351 38.836 38.460 0.042 0.000 1.316 273 Y HN 0.396 nan 8.280 nan 0.000 0.509 274 Y N 1.493 121.903 120.300 0.184 0.000 2.377 274 Y HA 0.376 4.913 4.550 -0.022 0.000 0.330 274 Y C 0.785 176.737 175.900 0.087 0.000 1.108 274 Y CA 0.421 58.565 58.100 0.072 0.000 1.308 274 Y CB 1.348 39.853 38.460 0.075 0.000 1.216 274 Y HN 0.856 nan 8.280 nan 0.000 0.518 275 T N 0.283 114.370 114.554 -0.778 0.000 3.111 275 T HA 0.203 4.540 4.350 -0.022 0.000 0.284 275 T C 1.473 175.665 174.700 -0.847 0.000 0.983 275 T CA 0.194 61.877 62.100 -0.695 0.000 0.900 275 T CB -0.060 68.380 68.868 -0.714 0.000 1.132 275 T HN 0.750 nan 8.240 nan 0.000 0.531 276 G N 1.306 109.260 108.800 -1.410 0.000 2.509 276 G HA2 0.003 3.950 3.960 -0.022 0.000 0.218 276 G HA3 0.003 3.950 3.960 -0.022 0.000 0.218 276 G C 0.156 174.967 174.900 -0.149 0.000 1.124 276 G CA 0.054 44.821 45.100 -0.556 0.000 0.776 276 G HN 0.463 nan 8.290 nan 0.000 0.547 277 D N 0.504 120.811 120.400 -0.155 0.000 2.389 277 D HA 0.208 4.834 4.640 -0.022 0.000 0.247 277 D C -0.985 175.341 176.300 0.043 0.000 1.128 277 D CA -1.798 52.242 54.000 0.066 0.000 0.884 277 D CB 1.728 42.612 40.800 0.141 0.000 1.194 277 D HN 0.062 nan 8.370 nan 0.000 0.441 278 P HA -0.093 nan 4.420 nan 0.000 0.226 278 P C 0.211 177.540 177.300 0.047 0.000 1.153 278 P CA 0.834 63.963 63.100 0.047 0.000 0.777 278 P CB 0.290 32.011 31.700 0.034 0.000 0.794 279 D N -1.542 118.887 120.400 0.048 0.000 2.463 279 D HA 0.012 4.638 4.640 -0.022 0.000 0.224 279 D C 0.153 176.481 176.300 0.047 0.000 1.174 279 D CA -0.927 53.099 54.000 0.044 0.000 0.829 279 D CB -1.534 39.289 40.800 0.038 0.000 0.993 279 D HN -0.048 nan 8.370 nan 0.000 0.497 280 N N 2.092 120.822 118.700 0.050 0.000 2.294 280 N HA -0.004 4.723 4.740 -0.022 0.000 0.263 280 N C -2.329 173.214 175.510 0.054 0.000 1.281 280 N CA -0.569 52.509 53.050 0.046 0.000 0.846 280 N CB 0.406 38.911 38.487 0.031 0.000 1.061 280 N HN -0.037 nan 8.380 nan 0.000 0.478 281 P HA 0.056 nan 4.420 nan 0.000 0.266 281 P C -0.872 176.453 177.300 0.043 0.000 1.215 281 P CA 0.013 63.129 63.100 0.026 0.000 0.763 281 P CB 0.536 32.233 31.700 -0.005 0.000 0.806 282 T N 4.799 119.383 114.554 0.050 0.000 2.814 282 T HA 0.306 4.643 4.350 -0.022 0.000 0.297 282 T C 0.607 175.334 174.700 0.045 0.000 0.956 282 T CA 0.009 62.152 62.100 0.071 0.000 1.123 282 T CB -0.035 68.880 68.868 0.079 0.000 0.902 282 T HN 0.204 nan 8.240 nan 0.000 0.528 283 I N 3.139 123.744 120.570 0.059 0.000 2.336 283 I HA 0.266 4.423 4.170 -0.022 0.000 0.292 283 I C 0.414 176.567 176.117 0.060 0.000 0.991 283 I CA -0.540 60.759 61.300 -0.002 0.000 1.227 283 I CB 1.430 39.425 38.000 -0.009 0.000 1.366 283 I HN 0.494 nan 8.210 nan 0.000 0.466 284 T N 4.912 119.464 114.554 -0.003 0.000 2.770 284 T HA 0.367 4.704 4.350 -0.022 0.000 0.283 284 T C -0.923 173.805 174.700 0.045 0.000 0.988 284 T CA -0.400 61.761 62.100 0.102 0.000 0.957 284 T CB 0.465 69.394 68.868 0.101 0.000 0.930 284 T HN 0.274 nan 8.240 nan 0.000 0.443 285 W N 2.554 123.893 121.300 0.065 0.000 2.512 285 W HA 0.433 5.081 4.660 -0.020 0.000 0.335 285 W C 0.756 177.338 176.519 0.104 0.000 1.088 285 W CA -0.869 56.521 57.345 0.075 0.000 1.236 285 W CB 0.592 30.068 29.460 0.027 0.000 1.307 285 W HN 0.474 nan 8.180 nan 0.000 0.567 286 N N 1.427 120.346 118.700 0.364 0.000 2.520 286 N HA -0.007 4.720 4.740 -0.022 0.000 0.273 286 N C 0.797 176.402 175.510 0.159 0.000 1.155 286 N CA -0.015 53.212 53.050 0.295 0.000 0.967 286 N CB 1.792 40.523 38.487 0.406 0.000 1.092 286 N HN 0.498 nan 8.380 nan 0.000 0.457 287 V N 4.438 124.343 119.914 -0.015 0.000 2.594 287 V HA -0.175 3.932 4.120 -0.022 0.000 0.253 287 V C 1.558 177.400 176.094 -0.420 0.000 1.069 287 V CA 1.646 63.743 62.300 -0.338 0.000 1.082 287 V CB -0.791 30.543 31.823 -0.816 0.000 0.680 287 V HN 0.685 nan 8.190 nan 0.000 0.469 288 H N -0.962 118.086 119.070 -0.037 0.000 2.547 288 H HA 0.126 4.669 4.556 -0.022 0.000 0.266 288 H C 0.596 175.509 175.328 -0.692 0.000 0.988 288 H CA 0.425 56.393 56.048 -0.133 0.000 1.147 288 H CB -0.084 29.848 29.762 0.284 0.000 1.365 288 H HN 0.438 nan 8.280 nan 0.000 0.589 289 D N 1.508 121.554 120.400 -0.590 0.000 2.338 289 D HA -0.076 4.551 4.640 -0.022 0.000 0.255 289 D C 0.988 177.027 176.300 -0.435 0.000 1.237 289 D CA -0.064 53.417 54.000 -0.866 0.000 0.883 289 D CB 0.409 41.161 40.800 -0.080 0.000 1.087 289 D HN 0.074 nan 8.370 nan 0.000 0.485 290 N N 2.825 121.255 118.700 -0.450 0.000 2.571 290 N HA -0.089 4.638 4.740 -0.022 0.000 0.189 290 N C 0.786 176.238 175.510 -0.097 0.000 1.154 290 N CA 0.743 53.676 53.050 -0.195 0.000 0.907 290 N CB 0.211 38.650 38.487 -0.080 0.000 0.977 290 N HN 0.478 nan 8.380 nan 0.000 0.449 291 Q N -0.837 118.938 119.800 -0.041 0.000 2.219 291 Q HA 0.111 4.438 4.340 -0.022 0.000 0.209 291 Q C 1.425 177.448 176.000 0.038 0.000 0.854 291 Q CA -0.241 55.595 55.803 0.055 0.000 0.960 291 Q CB 0.523 29.286 28.738 0.041 0.000 1.116 291 Q HN 0.461 nan 8.270 nan 0.000 0.500 292 R N 0.074 120.479 120.500 -0.157 0.000 2.119 292 R HA 0.043 4.370 4.340 -0.022 0.000 0.222 292 R C 1.558 177.474 176.300 -0.641 0.000 1.088 292 R CA 0.733 56.458 56.100 -0.624 0.000 0.984 292 R CB 0.168 30.276 30.300 -0.319 0.000 0.884 292 R HN 0.049 nan 8.270 nan 0.000 0.447 293 R N -0.077 120.214 120.500 -0.348 0.000 2.121 293 R HA 0.110 4.436 4.340 -0.022 0.000 0.206 293 R C -0.252 175.930 176.300 -0.197 0.000 1.094 293 R CA 0.602 56.511 56.100 -0.319 0.000 1.055 293 R CB 0.277 30.378 30.300 -0.332 0.000 0.964 293 R HN 0.147 nan 8.270 nan 0.000 0.473 294 D N -0.251 120.064 120.400 -0.142 0.000 2.381 294 D HA 0.025 4.652 4.640 -0.022 0.000 0.235 294 D C 0.301 176.590 176.300 -0.019 0.000 1.068 294 D CA -0.444 53.513 54.000 -0.072 0.000 0.832 294 D CB 0.754 41.532 40.800 -0.036 0.000 1.101 294 D HN 0.161 nan 8.370 nan 0.000 0.515 295 W N 4.576 125.697 121.300 -0.298 0.000 2.392 295 W HA -0.116 4.530 4.660 -0.023 0.000 0.279 295 W C 0.024 176.585 176.519 0.070 0.000 1.225 295 W CA 0.194 57.450 57.345 -0.147 0.000 1.233 295 W CB 0.119 29.470 29.460 -0.183 0.000 1.122 295 W HN 0.615 nan 8.180 nan 0.000 0.561 296 W N 0.297 121.652 121.300 0.091 0.000 3.256 296 W HA 0.264 4.910 4.660 -0.023 0.000 0.269 296 W C 1.881 178.373 176.519 -0.045 0.000 1.310 296 W CA 0.706 58.034 57.345 -0.029 0.000 1.673 296 W CB -1.396 28.081 29.460 0.027 0.000 1.115 296 W HN 0.222 nan 8.180 nan 0.000 0.686 297 G N 0.851 109.728 108.800 0.128 0.000 2.159 297 G HA2 -0.301 3.646 3.960 -0.022 0.000 0.256 297 G HA3 -0.301 3.646 3.960 -0.022 0.000 0.256 297 G C 0.404 175.329 174.900 0.041 0.000 0.977 297 G CA -0.067 45.066 45.100 0.056 0.000 0.652 297 G HN 0.158 nan 8.290 nan 0.000 0.531 298 N N 1.969 120.724 118.700 0.091 0.000 2.407 298 N HA 0.299 5.026 4.740 -0.022 0.000 0.250 298 N C -1.962 173.546 175.510 -0.004 0.000 1.236 298 N CA -0.470 52.620 53.050 0.067 0.000 0.879 298 N CB 0.733 39.287 38.487 0.111 0.000 1.088 298 N HN 0.266 nan 8.380 nan 0.000 0.450 299 P HA 0.063 nan 4.420 nan 0.000 0.271 299 P C -0.442 176.816 177.300 -0.070 0.000 1.218 299 P CA -0.238 62.836 63.100 -0.043 0.000 0.780 299 P CB 0.697 32.399 31.700 0.002 0.000 0.901 300 V N 3.799 123.664 119.914 -0.083 0.000 2.432 300 V HA 0.066 4.173 4.120 -0.022 0.000 0.271 300 V C 0.954 176.988 176.094 -0.100 0.000 1.046 300 V CA -0.638 61.549 62.300 -0.188 0.000 0.945 300 V CB 1.031 32.672 31.823 -0.304 0.000 0.992 300 V HN 0.454 nan 8.190 nan 0.000 0.471 301 V N 5.422 125.272 119.914 -0.107 0.000 2.673 301 V HA 0.183 4.290 4.120 -0.022 0.000 0.303 301 V C -1.056 175.063 176.094 0.042 0.000 1.046 301 V CA -0.724 61.559 62.300 -0.029 0.000 1.126 301 V CB 0.445 32.260 31.823 -0.013 0.000 0.934 301 V HN 0.704 nan 8.190 nan 0.000 0.487 302 P HA -0.146 nan 4.420 nan 0.000 0.216 302 P C 1.914 179.311 177.300 0.160 0.000 1.150 302 P CA 2.122 65.329 63.100 0.179 0.000 0.837 302 P CB -0.104 31.670 31.700 0.124 0.000 0.786 303 S N -2.298 113.455 115.700 0.088 0.000 2.419 303 S HA -0.194 4.263 4.470 -0.022 0.000 0.235 303 S C 1.943 176.562 174.600 0.032 0.000 1.019 303 S CA 0.564 58.792 58.200 0.047 0.000 0.982 303 S CB -1.757 61.450 63.200 0.011 0.000 0.789 303 S HN 0.208 nan 8.310 nan 0.000 0.490 304 W N 1.224 122.441 121.300 -0.139 0.000 2.374 304 W HA -0.029 4.617 4.660 -0.022 0.000 0.288 304 W C 1.433 177.906 176.519 -0.077 0.000 1.218 304 W CA 1.059 58.279 57.345 -0.209 0.000 1.245 304 W CB -0.189 29.023 29.460 -0.414 0.000 1.126 304 W HN 0.310 nan 8.180 nan 0.000 0.545 305 Y N -1.034 119.442 120.300 0.293 0.000 2.490 305 Y HA -0.006 4.532 4.550 -0.021 0.000 0.285 305 Y C 2.690 178.633 175.900 0.072 0.000 1.117 305 Y CA 1.606 59.829 58.100 0.205 0.000 1.262 305 Y CB -0.874 37.703 38.460 0.196 0.000 1.043 305 Y HN -0.000 nan 8.280 nan 0.000 0.553 306 T N -3.817 110.836 114.554 0.165 0.000 3.000 306 T HA 0.128 4.465 4.350 -0.022 0.000 0.248 306 T C 0.419 175.112 174.700 -0.012 0.000 1.034 306 T CA 0.060 62.207 62.100 0.079 0.000 1.060 306 T CB 0.169 69.081 68.868 0.073 0.000 0.983 306 T HN -0.156 nan 8.240 nan 0.000 0.482 307 E N 1.563 121.713 120.200 -0.084 0.000 2.191 307 E HA 0.795 5.132 4.350 -0.022 0.000 0.278 307 E C -0.608 175.837 176.600 -0.257 0.000 0.972 307 E CA -0.550 55.765 56.400 -0.142 0.000 0.804 307 E CB 1.830 31.448 29.700 -0.136 0.000 1.110 307 E HN 0.570 nan 8.360 nan 0.000 0.394 308 A N 1.551 124.258 122.820 -0.189 0.000 2.586 308 A HA 0.559 4.866 4.320 -0.022 0.000 0.290 308 A C -0.772 176.757 177.584 -0.091 0.000 1.086 308 A CA -0.722 51.194 52.037 -0.201 0.000 0.665 308 A CB 1.143 20.036 19.000 -0.179 0.000 1.279 308 A HN 0.402 nan 8.150 nan 0.000 0.423 309 S N 0.869 116.553 115.700 -0.027 0.000 2.565 309 S HA 0.341 4.798 4.470 -0.022 0.000 0.274 309 S C 0.168 174.774 174.600 0.011 0.000 1.309 309 S CA -0.441 57.786 58.200 0.046 0.000 1.043 309 S CB 0.617 63.949 63.200 0.221 0.000 0.939 309 S HN 0.558 nan 8.310 nan 0.000 0.504 310 K N 1.170 121.570 120.400 -0.001 0.000 2.397 310 K HA 0.260 4.567 4.320 -0.022 0.000 0.265 310 K C 0.090 176.666 176.600 -0.041 0.000 0.982 310 K CA -0.277 55.988 56.287 -0.036 0.000 0.931 310 K CB 0.241 32.721 32.500 -0.034 0.000 0.943 310 K HN 0.466 nan 8.250 nan 0.000 0.501 311 V N -0.416 119.437 119.914 -0.100 0.000 2.960 311 V HA 0.563 4.670 4.120 -0.022 0.000 0.315 311 V C -0.724 175.299 176.094 -0.118 0.000 1.087 311 V CA -1.160 61.071 62.300 -0.116 0.000 0.982 311 V CB 1.369 33.079 31.823 -0.188 0.000 1.039 311 V HN 0.552 nan 8.190 nan 0.000 0.437 312 L N 2.653 123.816 121.223 -0.101 0.000 2.334 312 L HA 0.580 4.906 4.340 -0.022 0.000 0.275 312 L C 0.042 176.854 176.870 -0.097 0.000 1.036 312 L CA -0.721 54.067 54.840 -0.087 0.000 0.807 312 L CB 1.626 43.647 42.059 -0.063 0.000 1.231 312 L HN 1.003 nan 8.230 nan 0.000 0.438 313 D N 1.156 121.506 120.400 -0.083 0.000 2.447 313 D HA 0.130 4.757 4.640 -0.022 0.000 0.265 313 D C 0.868 177.138 176.300 -0.051 0.000 1.250 313 D CA -0.388 53.567 54.000 -0.074 0.000 1.046 313 D CB 0.674 41.434 40.800 -0.067 0.000 1.095 313 D HN 0.360 nan 8.370 nan 0.000 0.555 314 L N -0.767 120.436 121.223 -0.034 0.000 2.376 314 L HA -0.022 4.304 4.340 -0.022 0.000 0.219 314 L C 1.095 177.977 176.870 0.020 0.000 1.133 314 L CA 0.799 55.636 54.840 -0.005 0.000 0.816 314 L CB -0.339 41.731 42.059 0.018 0.000 0.933 314 L HN 0.343 nan 8.230 nan 0.000 0.449 315 D N 0.118 120.521 120.400 0.005 0.000 2.355 315 D HA 0.036 4.663 4.640 -0.022 0.000 0.218 315 D C 1.628 177.931 176.300 0.004 0.000 1.004 315 D CA 1.049 55.055 54.000 0.010 0.000 0.880 315 D CB 0.531 41.332 40.800 0.000 0.000 0.911 315 D HN 0.350 nan 8.370 nan 0.000 0.528 316 G N 1.095 109.891 108.800 -0.007 0.000 2.132 316 G HA2 -0.228 3.719 3.960 -0.022 0.000 0.234 316 G HA3 -0.228 3.719 3.960 -0.022 0.000 0.234 316 G C 0.062 174.949 174.900 -0.021 0.000 0.989 316 G CA -0.417 44.677 45.100 -0.011 0.000 0.676 316 G HN 0.180 nan 8.290 nan 0.000 0.522 317 N N -0.182 118.501 118.700 -0.028 0.000 2.456 317 N HA 0.502 5.229 4.740 -0.022 0.000 0.296 317 N C 0.481 175.961 175.510 -0.049 0.000 1.102 317 N CA -0.433 52.596 53.050 -0.034 0.000 0.924 317 N CB 1.948 40.416 38.487 -0.032 0.000 1.186 317 N HN 0.048 nan 8.380 nan 0.000 0.492 318 V N 2.225 122.108 119.914 -0.051 0.000 2.599 318 V HA -0.048 4.059 4.120 -0.022 0.000 0.300 318 V C 0.863 176.909 176.094 -0.081 0.000 1.034 318 V CA -0.082 62.178 62.300 -0.065 0.000 1.115 318 V CB 0.231 32.020 31.823 -0.057 0.000 0.934 318 V HN 0.444 nan 8.190 nan 0.000 0.485 319 Q N 3.599 123.333 119.800 -0.111 0.000 2.337 319 Q HA 0.088 4.415 4.340 -0.022 0.000 0.270 319 Q C 0.509 176.438 176.000 -0.120 0.000 1.002 319 Q CA 0.040 55.763 55.803 -0.132 0.000 0.888 319 Q CB 0.721 29.340 28.738 -0.199 0.000 1.222 319 Q HN 0.962 nan 8.270 nan 0.000 0.400 320 E N 1.653 121.792 120.200 -0.102 0.000 2.437 320 E HA 0.133 4.470 4.350 -0.022 0.000 0.263 320 E C -0.660 175.878 176.600 -0.103 0.000 1.030 320 E CA 0.009 56.356 56.400 -0.088 0.000 0.934 320 E CB 0.432 30.089 29.700 -0.070 0.000 0.943 320 E HN 0.395 nan 8.360 nan 0.000 0.444 321 I N 3.149 123.668 120.570 -0.086 0.000 2.336 321 I HA 0.213 4.370 4.170 -0.022 0.000 0.292 321 I C -0.406 175.672 176.117 -0.065 0.000 0.991 321 I CA -0.740 60.510 61.300 -0.085 0.000 1.227 321 I CB 0.937 38.894 38.000 -0.072 0.000 1.366 321 I HN 0.509 nan 8.210 nan 0.000 0.466 322 I N 6.389 126.920 120.570 -0.066 0.000 2.359 322 I HA 0.201 4.358 4.170 -0.022 0.000 0.294 322 I C 0.252 176.349 176.117 -0.033 0.000 0.987 322 I CA -0.324 60.947 61.300 -0.048 0.000 1.225 322 I CB 0.947 38.916 38.000 -0.051 0.000 1.366 322 I HN 0.480 nan 8.210 nan 0.000 0.466 323 E N 5.420 125.605 120.200 -0.024 0.000 2.338 323 E HA 0.176 4.513 4.350 -0.022 0.000 0.272 323 E C -0.068 176.526 176.600 -0.010 0.000 1.029 323 E CA -0.623 55.769 56.400 -0.014 0.000 0.872 323 E CB 0.941 30.634 29.700 -0.011 0.000 1.015 323 E HN 0.375 nan 8.360 nan 0.000 0.417 324 R N 1.551 122.049 120.500 -0.003 0.000 2.489 324 R HA -0.009 4.318 4.340 -0.022 0.000 0.287 324 R C 0.877 177.175 176.300 -0.003 0.000 1.053 324 R CA 0.563 56.662 56.100 -0.003 0.000 1.036 324 R CB 0.443 30.747 30.300 0.007 0.000 0.966 324 R HN 0.631 nan 8.270 nan 0.000 0.432 325 T N -0.823 113.725 114.554 -0.010 0.000 2.990 325 T HA 0.092 4.428 4.350 -0.022 0.000 0.249 325 T C 0.299 174.993 174.700 -0.010 0.000 1.039 325 T CA -0.321 61.775 62.100 -0.007 0.000 1.036 325 T CB 0.188 69.051 68.868 -0.009 0.000 0.994 325 T HN 0.465 nan 8.240 nan 0.000 0.489 326 D N 2.771 123.154 120.400 -0.029 0.000 2.362 326 D HA 0.208 4.835 4.640 -0.022 0.000 0.238 326 D C -0.071 176.212 176.300 -0.028 0.000 1.212 326 D CA -0.068 53.899 54.000 -0.055 0.000 0.902 326 D CB 0.279 41.009 40.800 -0.117 0.000 1.180 326 D HN 0.237 nan 8.370 nan 0.000 0.445 327 D N -0.347 120.041 120.400 -0.020 0.000 2.449 327 D HA -0.012 4.615 4.640 -0.022 0.000 0.236 327 D C 0.121 176.522 176.300 0.168 0.000 1.149 327 D CA 0.353 54.409 54.000 0.093 0.000 0.878 327 D CB 0.383 41.300 40.800 0.194 0.000 1.198 327 D HN 0.048 nan 8.370 nan 0.000 0.446 328 S N 0.932 116.726 115.700 0.157 0.000 2.465 328 S HA 0.026 4.483 4.470 -0.022 0.000 0.279 328 S C 1.140 175.786 174.600 0.077 0.000 1.201 328 S CA -0.579 57.690 58.200 0.115 0.000 1.053 328 S CB 0.925 64.145 63.200 0.035 0.000 0.953 328 S HN 0.442 nan 8.310 nan 0.000 0.488 329 E N 3.951 124.170 120.200 0.031 0.000 2.097 329 E HA -0.194 4.143 4.350 -0.022 0.000 0.196 329 E C 1.789 178.049 176.600 -0.566 0.000 1.000 329 E CA 1.550 57.740 56.400 -0.351 0.000 0.804 329 E CB -0.171 29.347 29.700 -0.303 0.000 0.740 329 E HN 0.863 nan 8.360 nan 0.000 0.454 330 L N 0.880 121.670 121.223 -0.721 0.000 1.989 330 L HA -0.243 4.084 4.340 -0.022 0.000 0.211 330 L C 2.333 179.080 176.870 -0.204 0.000 1.071 330 L CA 1.772 56.268 54.840 -0.573 0.000 0.749 330 L CB -0.251 41.636 42.059 -0.287 0.000 0.890 330 L HN 0.151 nan 8.230 nan 0.000 0.431 331 E N -0.245 119.893 120.200 -0.104 0.000 2.077 331 E HA -0.187 4.150 4.350 -0.022 0.000 0.193 331 E C 2.161 178.772 176.600 0.019 0.000 0.989 331 E CA 1.780 58.174 56.400 -0.009 0.000 0.800 331 E CB -0.505 29.210 29.700 0.026 0.000 0.746 331 E HN 0.658 nan 8.360 nan 0.000 0.452 332 V N -0.570 119.342 119.914 -0.004 0.000 3.217 332 V HA -0.024 4.083 4.120 -0.022 0.000 0.264 332 V C 1.949 178.106 176.094 0.104 0.000 1.135 332 V CA 1.805 64.153 62.300 0.081 0.000 1.142 332 V CB -0.588 31.278 31.823 0.072 0.000 0.754 332 V HN 0.259 nan 8.190 nan 0.000 0.484 333 T N -0.759 113.781 114.554 -0.024 0.000 3.056 333 T HA 0.273 4.610 4.350 -0.022 0.000 0.243 333 T C 1.544 176.255 174.700 0.019 0.000 0.995 333 T CA 0.969 63.064 62.100 -0.008 0.000 1.091 333 T CB 0.004 68.798 68.868 -0.123 0.000 0.990 333 T HN 0.656 nan 8.240 nan 0.000 0.464 334 I N -0.840 119.735 120.570 0.008 0.000 4.240 334 I HA 0.591 4.748 4.170 -0.022 0.000 0.331 334 I C 0.987 177.140 176.117 0.059 0.000 1.381 334 I CA -0.913 60.411 61.300 0.040 0.000 1.136 334 I CB 0.127 38.161 38.000 0.058 0.000 1.137 334 I HN 0.213 nan 8.210 nan 0.000 0.411 335 G N 0.845 109.677 108.800 0.053 0.000 2.621 335 G HA2 0.435 4.382 3.960 -0.022 0.000 0.271 335 G HA3 0.435 4.382 3.960 -0.022 0.000 0.271 335 G C 0.997 175.948 174.900 0.085 0.000 1.236 335 G CA 0.097 45.236 45.100 0.064 0.000 0.958 335 G HN 0.274 nan 8.290 nan 0.000 0.512 336 A N -0.701 122.167 122.820 0.081 0.000 2.024 336 A HA -0.018 4.289 4.320 -0.022 0.000 0.220 336 A C 1.524 179.170 177.584 0.104 0.000 1.164 336 A CA 1.864 53.954 52.037 0.088 0.000 0.643 336 A CB -0.074 18.969 19.000 0.072 0.000 0.806 336 A HN 0.462 nan 8.150 nan 0.000 0.451 337 D N -0.576 119.887 120.400 0.104 0.000 2.424 337 D HA 0.232 4.859 4.640 -0.022 0.000 0.220 337 D C 0.862 177.256 176.300 0.156 0.000 1.150 337 D CA 0.466 54.538 54.000 0.120 0.000 0.831 337 D CB 0.101 40.959 40.800 0.096 0.000 0.981 337 D HN 0.363 nan 8.370 nan 0.000 0.500 338 G N 0.341 109.239 108.800 0.162 0.000 2.616 338 G HA2 0.408 4.355 3.960 -0.022 0.000 0.268 338 G HA3 0.408 4.355 3.960 -0.022 0.000 0.268 338 G C -0.952 174.120 174.900 0.287 0.000 1.213 338 G CA -0.245 44.973 45.100 0.197 0.000 0.926 338 G HN 0.087 nan 8.290 nan 0.000 0.523 339 F N 0.220 120.243 119.950 0.122 0.000 2.628 339 F HA 0.592 5.106 4.527 -0.021 0.000 0.309 339 F C -0.307 175.583 175.800 0.151 0.000 1.108 339 F CA -0.757 57.273 58.000 0.051 0.000 0.971 339 F CB 2.157 41.114 39.000 -0.073 0.000 1.279 339 F HN 0.768 nan 8.300 nan 0.000 0.441 340 S N 5.067 120.286 115.700 -0.802 0.000 2.541 340 S HA 0.837 5.294 4.470 -0.022 0.000 0.271 340 S C -1.392 172.719 174.600 -0.815 0.000 1.133 340 S CA -0.687 57.145 58.200 -0.613 0.000 0.876 340 S CB 1.554 64.622 63.200 -0.221 0.000 1.105 340 S HN 0.928 nan 8.310 nan 0.000 0.470 341 F N -0.333 119.365 119.950 -0.421 0.000 2.556 341 F HA 0.810 5.325 4.527 -0.021 0.000 0.327 341 F C 0.896 176.657 175.800 -0.067 0.000 1.059 341 F CA -0.920 56.922 58.000 -0.264 0.000 0.953 341 F CB 1.082 40.048 39.000 -0.057 0.000 1.227 341 F HN 0.490 nan 8.300 nan 0.000 0.478 342 T N -0.292 114.385 114.554 0.205 0.000 2.953 342 T HA 0.207 4.544 4.350 -0.022 0.000 0.247 342 T C 0.488 175.381 174.700 0.323 0.000 1.029 342 T CA 0.609 62.814 62.100 0.176 0.000 1.144 342 T CB -0.117 68.793 68.868 0.070 0.000 0.870 342 T HN 0.451 nan 8.240 nan 0.000 0.446 343 R N 1.097 121.770 120.500 0.289 0.000 2.437 343 R HA 0.675 5.002 4.340 -0.022 0.000 0.310 343 R C -0.653 175.624 176.300 -0.037 0.000 0.955 343 R CA -0.550 55.650 56.100 0.165 0.000 0.851 343 R CB 1.462 31.795 30.300 0.054 0.000 1.161 343 R HN 0.270 nan 8.270 nan 0.000 0.446 344 A N 1.656 124.276 122.820 -0.334 0.000 2.567 344 A HA 0.353 4.660 4.320 -0.022 0.000 0.240 344 A C 1.346 178.713 177.584 -0.362 0.000 1.053 344 A CA 1.053 52.589 52.037 -0.834 0.000 0.755 344 A CB -0.406 18.239 19.000 -0.591 0.000 0.978 344 A HN 1.016 nan 8.150 nan 0.000 0.507 345 G N 1.469 110.080 108.800 -0.314 0.000 2.162 345 G HA2 -0.210 3.737 3.960 -0.022 0.000 0.260 345 G HA3 -0.210 3.737 3.960 -0.022 0.000 0.260 345 G C -0.052 174.812 174.900 -0.059 0.000 0.976 345 G CA 0.575 45.593 45.100 -0.137 0.000 0.655 345 G HN 1.083 nan 8.290 nan 0.000 0.533 346 D N -0.367 120.012 120.400 -0.036 0.000 2.344 346 D HA 0.523 5.150 4.640 -0.022 0.000 0.239 346 D C 1.152 177.489 176.300 0.062 0.000 1.064 346 D CA -0.559 53.447 54.000 0.010 0.000 0.829 346 D CB 1.521 42.324 40.800 0.004 0.000 1.129 346 D HN 0.088 nan 8.370 nan 0.000 0.506 347 E N 2.453 122.695 120.200 0.071 0.000 2.152 347 E HA -0.097 4.240 4.350 -0.022 0.000 0.192 347 E C -0.331 176.302 176.600 0.055 0.000 0.983 347 E CA 0.655 57.127 56.400 0.119 0.000 0.818 347 E CB 0.035 29.803 29.700 0.112 0.000 0.758 347 E HN 0.397 nan 8.360 nan 0.000 0.467 348 D N 0.156 120.565 120.400 0.016 0.000 2.487 348 D HA 0.238 4.865 4.640 -0.022 0.000 0.243 348 D C 0.809 177.069 176.300 -0.067 0.000 1.154 348 D CA 1.459 55.446 54.000 -0.022 0.000 0.876 348 D CB 0.625 41.418 40.800 -0.012 0.000 1.161 348 D HN 0.404 nan 8.370 nan 0.000 0.478 349 G N 1.904 110.614 108.800 -0.150 0.000 2.143 349 G HA2 -0.248 3.699 3.960 -0.022 0.000 0.248 349 G HA3 -0.248 3.699 3.960 -0.022 0.000 0.248 349 G C 0.417 175.013 174.900 -0.506 0.000 0.991 349 G CA 0.598 45.539 45.100 -0.265 0.000 0.689 349 G HN 0.745 nan 8.290 nan 0.000 0.522 350 S N -0.802 114.610 115.700 -0.480 0.000 2.690 350 S HA 0.848 5.305 4.470 -0.022 0.000 0.291 350 S C -0.633 173.454 174.600 -0.855 0.000 1.138 350 S CA -0.841 56.999 58.200 -0.600 0.000 1.013 350 S CB 1.873 64.940 63.200 -0.222 0.000 1.053 350 S HN 0.582 nan 8.310 nan 0.000 0.539 351 Y N -0.147 119.929 120.300 -0.374 0.000 2.373 351 Y HA 0.437 4.974 4.550 -0.020 0.000 0.336 351 Y C 0.098 175.836 175.900 -0.270 0.000 0.979 351 Y CA -0.781 57.198 58.100 -0.201 0.000 1.080 351 Y CB 1.641 40.007 38.460 -0.156 0.000 1.190 351 Y HN 0.697 nan 8.280 nan 0.000 0.446 352 H N 1.813 121.009 119.070 0.209 0.000 2.587 352 H HA 0.383 4.926 4.556 -0.022 0.000 0.325 352 H C 0.775 176.211 175.328 0.180 0.000 1.012 352 H CA -0.267 55.927 56.048 0.244 0.000 1.213 352 H CB 1.782 31.679 29.762 0.224 0.000 1.431 352 H HN 0.993 nan 8.280 nan 0.000 0.492 353 G N 3.479 112.433 108.800 0.257 0.000 2.179 353 G HA2 -0.264 3.683 3.960 -0.022 0.000 0.257 353 G HA3 -0.264 3.683 3.960 -0.022 0.000 0.257 353 G C 0.100 175.087 174.900 0.145 0.000 1.010 353 G CA 0.928 46.137 45.100 0.181 0.000 0.736 353 G HN 0.780 nan 8.290 nan 0.000 0.513 354 Q N -2.253 117.632 119.800 0.142 0.000 2.782 354 Q HA 0.807 5.134 4.340 -0.022 0.000 0.308 354 Q C -0.175 175.857 176.000 0.053 0.000 0.883 354 Q CA -0.492 55.373 55.803 0.105 0.000 0.755 354 Q CB 0.471 29.276 28.738 0.113 0.000 1.454 354 Q HN 1.368 nan 8.270 nan 0.000 0.452 355 A N 0.913 123.742 122.820 0.014 0.000 2.246 355 A HA 0.693 5.000 4.320 -0.022 0.000 0.291 355 A C 0.163 177.541 177.584 -0.343 0.000 1.103 355 A CA 0.002 51.985 52.037 -0.091 0.000 0.844 355 A CB 0.485 19.492 19.000 0.011 0.000 1.136 355 A HN 0.848 nan 8.150 nan 0.000 0.500 356 S N -0.097 115.263 115.700 -0.567 0.000 2.617 356 S HA 0.369 4.826 4.470 -0.022 0.000 0.259 356 S C 0.014 174.410 174.600 -0.340 0.000 1.301 356 S CA 0.053 57.661 58.200 -0.986 0.000 0.984 356 S CB 0.359 63.123 63.200 -0.726 0.000 0.954 356 S HN 0.744 nan 8.310 nan 0.000 0.572 357 K N -0.362 119.891 120.400 -0.246 0.000 3.209 357 K HA -0.200 4.107 4.320 -0.022 0.000 0.289 357 K C 0.898 177.299 176.600 -0.332 0.000 1.191 357 K CA 0.996 57.212 56.287 -0.119 0.000 0.851 357 K CB -2.489 30.023 32.500 0.020 0.000 1.242 357 K HN 1.923 nan 8.250 nan 0.000 0.480 358 G N -0.570 108.067 108.800 -0.273 0.000 2.131 358 G HA2 -0.267 3.680 3.960 -0.022 0.000 0.223 358 G HA3 -0.267 3.680 3.960 -0.022 0.000 0.223 358 G C -0.110 174.530 174.900 -0.433 0.000 0.990 358 G CA 0.136 45.032 45.100 -0.340 0.000 0.671 358 G HN 0.188 nan 8.290 nan 0.000 0.521 359 F N 0.220 120.153 119.950 -0.027 0.000 2.483 359 F HA 0.800 5.316 4.527 -0.019 0.000 0.329 359 F C 0.661 176.455 175.800 -0.008 0.000 1.064 359 F CA -0.835 57.156 58.000 -0.015 0.000 0.986 359 F CB 1.675 40.661 39.000 -0.024 0.000 1.218 359 F HN -0.083 nan 8.300 nan 0.000 0.484 360 K N 0.840 121.382 120.400 0.236 0.000 2.400 360 K HA 0.552 4.859 4.320 -0.022 0.000 0.246 360 K C -1.053 175.618 176.600 0.119 0.000 0.995 360 K CA -1.011 55.361 56.287 0.141 0.000 0.840 360 K CB 2.025 34.591 32.500 0.110 0.000 1.293 360 K HN 0.476 nan 8.250 nan 0.000 0.445 361 L N 2.232 123.508 121.223 0.089 0.000 2.601 361 L HA -0.018 4.309 4.340 -0.022 0.000 0.277 361 L C 1.068 177.974 176.870 0.061 0.000 1.219 361 L CA 0.020 54.903 54.840 0.071 0.000 0.915 361 L CB -0.057 42.044 42.059 0.069 0.000 1.160 361 L HN 0.772 nan 8.230 nan 0.000 0.494 362 G N 0.000 108.826 108.800 0.044 0.000 5.446 362 G HA2 0.000 3.947 3.960 -0.022 0.000 0.244 362 G HA3 0.000 3.947 3.960 -0.022 0.000 0.244 362 G CA 0.000 45.121 45.100 0.036 0.000 0.502 362 G HN 0.000 nan 8.290 nan 0.000 0.925