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 1ati_1_B DATA FIRST_RESID 1 DATA SEQUENCE AASSLDELVA LCKRRGFIFQ SSEIYGGLQG VYDYGPLGVE LKNNLKQAWW DATA SEQUENCE RRNVYERDDM EGLDASVLTH RLVLHYSGHE ATFADPMVDX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXWT PPRYFNMMFQ DLRGPRGGRG LLAYLRPETA QGIFVNFKNV DATA SEQUENCE LDATSRKLGF GIAQIGKAFR NEITPRNFIF RVREFEQMEI EYFVRPGEDE DATA SEQUENCE YWHRYWVEER LKWWQEMGLS RENLVPYQQP PESSAHYAKA TVDILYRFPH DATA SEQUENCE GSLELEGIAQ RTDFDLGSHT KDQEALGITA RVLRNEHSTQ RLAYRDPETG DATA SEQUENCE KWFVPYVIEP SAGVDRGVLA LLAEAFTREE LPNGEERIVL KLKPQLAPIK DATA SEQUENCE VAVIPLVKNR PEITEYAKRL KARLLALGLG RVLYEDTGNI GKAYRRHDEV DATA SEQUENCE GTPFAVTVDY DTIGQSKDGT TRLKDTVTVR DRDTMEQIRL HVDELEGFLR DATA SEQUENCE ERLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.666 177.584 0.136 0.000 1.274 1 A CA 0.000 52.114 52.037 0.128 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 A N 0.384 123.225 122.820 0.035 0.000 2.304 2 A HA 0.675 4.995 4.320 -0.001 0.000 0.301 2 A C 1.147 178.608 177.584 -0.206 0.000 1.132 2 A CA 0.313 52.173 52.037 -0.296 0.000 0.819 2 A CB 0.396 18.991 19.000 -0.675 0.000 1.094 2 A HN 2.039 nan 8.150 nan 0.000 0.492 3 S N 0.592 116.146 115.700 -0.244 0.000 2.456 3 S HA 0.142 4.612 4.470 -0.001 0.000 0.224 3 S C 0.949 175.471 174.600 -0.129 0.000 1.035 3 S CA 0.658 58.778 58.200 -0.133 0.000 0.940 3 S CB -0.334 62.816 63.200 -0.082 0.000 0.799 3 S HN 1.487 nan 8.310 nan 0.000 0.508 4 S N 0.262 115.846 115.700 -0.192 0.000 2.599 4 S HA 0.573 5.043 4.470 -0.001 0.000 0.294 4 S C 0.489 174.997 174.600 -0.153 0.000 1.094 4 S CA -0.935 57.184 58.200 -0.135 0.000 0.931 4 S CB 1.437 64.568 63.200 -0.115 0.000 1.093 4 S HN 0.138 nan 8.310 nan 0.000 0.488 5 L N 1.198 122.358 121.223 -0.105 0.000 2.156 5 L HA 0.029 4.368 4.340 -0.001 0.000 0.208 5 L C 1.050 177.794 176.870 -0.210 0.000 1.095 5 L CA 1.897 56.656 54.840 -0.136 0.000 0.770 5 L CB -1.145 40.826 42.059 -0.146 0.000 0.914 5 L HN 0.772 nan 8.230 nan 0.000 0.439 6 D N -0.242 120.054 120.400 -0.174 0.000 2.224 6 D HA -0.154 4.485 4.640 -0.001 0.000 0.205 6 D C 1.982 178.198 176.300 -0.139 0.000 0.965 6 D CA 0.633 54.531 54.000 -0.170 0.000 0.852 6 D CB 0.101 40.835 40.800 -0.111 0.000 0.947 6 D HN 0.427 nan 8.370 nan 0.000 0.494 7 E N 0.364 120.480 120.200 -0.140 0.000 2.058 7 E HA -0.139 4.211 4.350 -0.001 0.000 0.194 7 E C 2.238 178.830 176.600 -0.014 0.000 0.997 7 E CA 0.623 56.972 56.400 -0.084 0.000 0.801 7 E CB -0.021 29.508 29.700 -0.285 0.000 0.746 7 E HN 0.278 nan 8.360 nan 0.000 0.450 8 L N 0.236 121.385 121.223 -0.124 0.000 1.988 8 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 8 L C 2.547 179.339 176.870 -0.131 0.000 1.071 8 L CA 0.784 55.589 54.840 -0.059 0.000 0.744 8 L CB -0.665 41.335 42.059 -0.098 0.000 0.893 8 L HN 0.050 nan 8.230 nan 0.000 0.433 9 V N 0.497 120.192 119.914 -0.366 0.000 2.317 9 V HA -0.381 3.739 4.120 -0.001 0.000 0.251 9 V C 2.776 178.780 176.094 -0.149 0.000 1.065 9 V CA 2.043 64.023 62.300 -0.533 0.000 1.049 9 V CB -1.091 30.320 31.823 -0.687 0.000 0.651 9 V HN 0.530 nan 8.190 nan 0.000 0.450 10 A N -0.364 122.410 122.820 -0.075 0.000 1.858 10 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 10 A C 2.184 179.817 177.584 0.083 0.000 1.190 10 A CA 2.162 54.210 52.037 0.020 0.000 0.617 10 A CB -0.618 18.397 19.000 0.025 0.000 0.827 10 A HN 0.467 nan 8.150 nan 0.000 0.443 11 L N -0.315 120.972 121.223 0.107 0.000 2.017 11 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 11 L C 2.537 179.524 176.870 0.196 0.000 1.073 11 L CA 2.286 57.216 54.840 0.149 0.000 0.745 11 L CB -0.773 41.383 42.059 0.162 0.000 0.894 11 L HN 0.468 nan 8.230 nan 0.000 0.432 12 C N -0.183 119.207 119.300 0.150 0.000 2.401 12 C HA -0.231 4.229 4.460 -0.001 0.000 0.276 12 C C 2.890 178.015 174.990 0.226 0.000 1.233 12 C CA 1.601 60.750 59.018 0.217 0.000 1.753 12 C CB -0.943 26.913 27.740 0.194 0.000 2.029 12 C HN 0.616 nan 8.230 nan 0.000 0.478 13 K N 0.371 120.898 120.400 0.212 0.000 2.076 13 K HA -0.099 4.221 4.320 -0.001 0.000 0.204 13 K C 2.364 179.140 176.600 0.294 0.000 1.051 13 K CA 0.912 57.377 56.287 0.295 0.000 0.949 13 K CB -0.312 32.352 32.500 0.273 0.000 0.726 13 K HN 0.388 nan 8.250 nan 0.000 0.443 14 R N 0.436 121.058 120.500 0.204 0.000 2.096 14 R HA -0.047 4.292 4.340 -0.001 0.000 0.235 14 R C 1.494 177.886 176.300 0.154 0.000 1.127 14 R CA 1.406 57.603 56.100 0.163 0.000 0.968 14 R CB 0.133 30.504 30.300 0.118 0.000 0.861 14 R HN 0.109 nan 8.270 nan 0.000 0.440 15 R N -0.919 119.685 120.500 0.174 0.000 2.393 15 R HA 0.165 4.504 4.340 -0.001 0.000 0.244 15 R C 0.235 176.499 176.300 -0.060 0.000 0.920 15 R CA 0.652 56.804 56.100 0.087 0.000 1.076 15 R CB 1.246 31.633 30.300 0.144 0.000 1.119 15 R HN 0.448 nan 8.270 nan 0.000 0.524 16 G N 1.362 110.153 108.800 -0.016 0.000 2.303 16 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.260 16 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.260 16 G C 0.088 174.708 174.900 -0.466 0.000 1.106 16 G CA -0.213 44.735 45.100 -0.254 0.000 0.900 16 G HN 0.288 nan 8.290 nan 0.000 0.495 17 F N -0.318 119.452 119.950 -0.299 0.000 2.399 17 F HA 0.512 5.039 4.527 -0.001 0.000 0.282 17 F C 1.574 177.154 175.800 -0.368 0.000 1.027 17 F CA 0.694 58.575 58.000 -0.198 0.000 1.333 17 F CB 0.395 39.354 39.000 -0.068 0.000 1.132 17 F HN 0.210 nan 8.300 nan 0.000 0.590 18 I N -0.739 119.686 120.570 -0.240 0.000 2.686 18 I HA 0.316 4.485 4.170 -0.001 0.000 0.295 18 I C -1.535 174.437 176.117 -0.241 0.000 1.114 18 I CA -0.771 60.299 61.300 -0.383 0.000 1.038 18 I CB 2.564 40.353 38.000 -0.351 0.000 1.238 18 I HN -0.256 nan 8.210 nan 0.000 0.420 19 F N 1.798 121.792 119.950 0.074 0.000 2.588 19 F HA 0.401 4.928 4.527 -0.001 0.000 0.314 19 F C 0.140 176.019 175.800 0.132 0.000 1.069 19 F CA -1.113 56.954 58.000 0.112 0.000 0.931 19 F CB 1.525 40.556 39.000 0.051 0.000 1.260 19 F HN 0.333 nan 8.300 nan 0.000 0.465 20 Q N 1.561 121.537 119.800 0.294 0.000 2.262 20 Q HA 0.220 4.559 4.340 -0.001 0.000 0.272 20 Q C 0.068 176.047 176.000 -0.035 0.000 1.076 20 Q CA 0.163 55.961 55.803 -0.009 0.000 0.905 20 Q CB 0.856 29.576 28.738 -0.030 0.000 1.182 20 Q HN 0.625 nan 8.270 nan 0.000 0.390 21 S N 3.972 119.606 115.700 -0.111 0.000 2.552 21 S HA 0.067 4.536 4.470 -0.001 0.000 0.289 21 S C 0.034 174.609 174.600 -0.041 0.000 1.304 21 S CA 0.700 58.880 58.200 -0.033 0.000 1.063 21 S CB -0.131 63.053 63.200 -0.027 0.000 0.848 21 S HN 0.947 nan 8.310 nan 0.000 0.499 22 S N 1.756 117.448 115.700 -0.014 0.000 3.476 22 S HA -0.202 4.268 4.470 -0.001 0.000 0.309 22 S C 0.953 175.527 174.600 -0.043 0.000 1.222 22 S CA 1.141 59.336 58.200 -0.009 0.000 0.922 22 S CB -2.098 61.129 63.200 0.046 0.000 1.023 22 S HN 0.944 nan 8.310 nan 0.000 0.591 23 E N 1.181 121.338 120.200 -0.071 0.000 2.108 23 E HA -0.265 4.085 4.350 -0.001 0.000 0.203 23 E C 1.873 178.408 176.600 -0.108 0.000 1.022 23 E CA 2.083 58.436 56.400 -0.078 0.000 0.823 23 E CB -0.315 29.333 29.700 -0.087 0.000 0.744 23 E HN 0.937 nan 8.360 nan 0.000 0.456 24 I N -1.864 118.577 120.570 -0.214 0.000 2.657 24 I HA -0.206 3.964 4.170 -0.001 0.000 0.261 24 I C 0.793 176.753 176.117 -0.261 0.000 1.212 24 I CA 1.235 62.353 61.300 -0.304 0.000 1.453 24 I CB -0.263 37.452 38.000 -0.475 0.000 1.092 24 I HN 0.036 nan 8.210 nan 0.000 0.452 25 Y N 1.910 122.194 120.300 -0.027 0.000 2.681 25 Y HA 0.509 5.058 4.550 -0.001 0.000 0.267 25 Y C 1.587 177.475 175.900 -0.020 0.000 1.166 25 Y CA -0.688 57.399 58.100 -0.022 0.000 1.209 25 Y CB 0.407 38.855 38.460 -0.021 0.000 1.161 25 Y HN 0.367 nan 8.280 nan 0.000 0.534 26 G N -0.913 107.942 108.800 0.093 0.000 2.176 26 G HA2 0.032 3.992 3.960 -0.001 0.000 0.232 26 G HA3 0.032 3.992 3.960 -0.001 0.000 0.232 26 G C 0.605 175.521 174.900 0.027 0.000 0.986 26 G CA 0.036 45.168 45.100 0.053 0.000 0.643 26 G HN 1.081 nan 8.290 nan 0.000 0.522 27 G N -1.351 107.461 108.800 0.020 0.000 2.731 27 G HA2 0.184 4.143 3.960 -0.001 0.000 0.686 27 G HA3 0.184 4.143 3.960 -0.001 0.000 0.686 27 G C -0.169 174.725 174.900 -0.011 0.000 1.395 27 G CA 0.060 45.149 45.100 -0.019 0.000 0.870 27 G HN 1.688 nan 8.290 nan 0.000 0.591 28 L N 1.933 123.133 121.223 -0.038 0.000 3.048 28 L HA 0.431 4.770 4.340 -0.001 0.000 0.234 28 L C 1.187 178.030 176.870 -0.046 0.000 1.318 28 L CA -0.134 54.695 54.840 -0.019 0.000 1.109 28 L CB 0.316 42.370 42.059 -0.008 0.000 1.480 28 L HN 0.829 nan 8.230 nan 0.000 0.495 29 Q N 1.285 121.053 119.800 -0.053 0.000 3.744 29 Q HA -0.125 4.215 4.340 -0.001 0.000 0.396 29 Q C 1.103 177.093 176.000 -0.016 0.000 1.057 29 Q CA 1.582 57.352 55.803 -0.055 0.000 1.174 29 Q CB 0.028 28.769 28.738 0.005 0.000 1.205 29 Q HN 0.922 nan 8.270 nan 0.000 0.535 30 G N 1.670 110.440 108.800 -0.050 0.000 2.218 30 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 30 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 30 G C -0.209 174.753 174.900 0.103 0.000 0.994 30 G CA -0.000 45.154 45.100 0.090 0.000 0.637 30 G HN 1.374 nan 8.290 nan 0.000 0.505 31 V N -1.820 118.054 119.914 -0.066 0.000 2.656 31 V HA 0.939 5.058 4.120 -0.001 0.000 0.307 31 V C -0.529 175.433 176.094 -0.220 0.000 1.051 31 V CA -1.688 60.618 62.300 0.011 0.000 0.893 31 V CB 1.526 33.385 31.823 0.060 0.000 0.999 31 V HN 0.392 nan 8.190 nan 0.000 0.426 32 Y N 1.287 121.576 120.300 -0.019 0.000 2.630 32 Y HA 0.793 5.343 4.550 -0.001 0.000 0.337 32 Y C -0.195 175.680 175.900 -0.042 0.000 1.051 32 Y CA -0.874 57.181 58.100 -0.075 0.000 1.121 32 Y CB 1.910 40.215 38.460 -0.258 0.000 1.299 32 Y HN 0.676 nan 8.280 nan 0.000 0.498 33 D N -0.137 120.329 120.400 0.111 0.000 2.619 33 D HA 0.243 4.882 4.640 -0.001 0.000 0.241 33 D C -1.573 174.708 176.300 -0.031 0.000 1.087 33 D CA -0.533 53.540 54.000 0.122 0.000 0.851 33 D CB 1.724 42.637 40.800 0.189 0.000 1.474 33 D HN 0.343 nan 8.370 nan 0.000 0.478 34 Y N 0.519 120.832 120.300 0.021 0.000 2.341 34 Y HA 0.453 5.002 4.550 -0.001 0.000 0.340 34 Y C 1.282 177.129 175.900 -0.088 0.000 0.997 34 Y CA -0.331 57.738 58.100 -0.051 0.000 1.149 34 Y CB 1.429 39.876 38.460 -0.023 0.000 1.171 34 Y HN 0.331 nan 8.280 nan 0.000 0.494 35 G N 3.926 112.624 108.800 -0.169 0.000 2.588 35 G HA2 0.186 4.145 3.960 -0.001 0.000 0.278 35 G HA3 0.186 4.145 3.960 -0.001 0.000 0.278 35 G C -1.683 173.171 174.900 -0.075 0.000 1.307 35 G CA -1.322 43.668 45.100 -0.184 0.000 1.016 35 G HN 0.396 nan 8.290 nan 0.000 0.503 36 P HA -0.174 nan 4.420 nan 0.000 0.218 36 P C 2.060 179.292 177.300 -0.115 0.000 1.165 36 P CA 1.283 64.350 63.100 -0.056 0.000 0.922 36 P CB 0.047 31.716 31.700 -0.052 0.000 0.794 37 L N -1.894 119.161 121.223 -0.279 0.000 2.156 37 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 37 L C 2.634 179.380 176.870 -0.206 0.000 1.095 37 L CA 1.644 56.221 54.840 -0.437 0.000 0.770 37 L CB -1.377 40.035 42.059 -1.079 0.000 0.914 37 L HN 0.078 nan 8.230 nan 0.000 0.439 38 G N -0.273 108.496 108.800 -0.051 0.000 2.404 38 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.215 38 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.215 38 G C 1.559 176.602 174.900 0.237 0.000 1.174 38 G CA 0.953 46.247 45.100 0.324 0.000 0.780 38 G HN 0.199 nan 8.290 nan 0.000 0.537 39 V N 1.027 121.016 119.914 0.125 0.000 2.282 39 V HA -0.210 3.909 4.120 -0.001 0.000 0.249 39 V C 2.759 178.864 176.094 0.017 0.000 1.057 39 V CA 2.129 64.445 62.300 0.025 0.000 1.032 39 V CB -0.607 31.230 31.823 0.022 0.000 0.645 39 V HN 0.252 nan 8.190 nan 0.000 0.447 40 E N 0.237 120.462 120.200 0.042 0.000 2.021 40 E HA -0.239 4.111 4.350 -0.001 0.000 0.200 40 E C 2.165 178.819 176.600 0.091 0.000 1.015 40 E CA 1.576 58.011 56.400 0.058 0.000 0.824 40 E CB -0.784 28.947 29.700 0.052 0.000 0.762 40 E HN 0.482 nan 8.360 nan 0.000 0.454 41 L N 1.696 123.005 121.223 0.143 0.000 2.013 41 L HA -0.223 4.117 4.340 -0.001 0.000 0.212 41 L C 2.418 179.360 176.870 0.119 0.000 1.073 41 L CA 2.205 57.148 54.840 0.172 0.000 0.753 41 L CB -0.563 41.655 42.059 0.266 0.000 0.890 41 L HN 0.059 nan 8.230 nan 0.000 0.432 42 K N -0.398 120.041 120.400 0.065 0.000 2.020 42 K HA -0.249 4.071 4.320 -0.001 0.000 0.212 42 K C 1.921 178.505 176.600 -0.025 0.000 1.050 42 K CA 2.407 58.666 56.287 -0.046 0.000 0.929 42 K CB -0.332 31.987 32.500 -0.300 0.000 0.714 42 K HN 0.563 nan 8.250 nan 0.000 0.443 43 N N -0.026 118.661 118.700 -0.022 0.000 2.120 43 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 43 N C 1.508 177.055 175.510 0.061 0.000 1.024 43 N CA 1.566 54.614 53.050 -0.003 0.000 0.852 43 N CB -0.171 38.314 38.487 -0.004 0.000 1.003 43 N HN 0.330 nan 8.380 nan 0.000 0.424 44 N N 0.443 119.205 118.700 0.102 0.000 2.149 44 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 44 N C 1.637 177.270 175.510 0.205 0.000 1.019 44 N CA 0.535 53.685 53.050 0.166 0.000 0.857 44 N CB -0.023 38.574 38.487 0.182 0.000 0.997 44 N HN 0.137 nan 8.380 nan 0.000 0.426 45 L N 1.762 123.094 121.223 0.181 0.000 2.072 45 L HA -0.073 4.266 4.340 -0.001 0.000 0.205 45 L C 1.751 178.767 176.870 0.243 0.000 1.079 45 L CA 1.628 56.610 54.840 0.236 0.000 0.752 45 L CB -0.256 41.925 42.059 0.204 0.000 0.906 45 L HN -0.008 nan 8.230 nan 0.000 0.436 46 K N -0.720 119.756 120.400 0.126 0.000 2.063 46 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 46 K C 2.062 178.783 176.600 0.201 0.000 1.048 46 K CA 1.946 58.286 56.287 0.089 0.000 0.928 46 K CB -0.329 32.161 32.500 -0.015 0.000 0.713 46 K HN 0.519 nan 8.250 nan 0.000 0.442 47 Q N 0.447 120.339 119.800 0.153 0.000 2.050 47 Q HA -0.124 4.216 4.340 -0.001 0.000 0.202 47 Q C 2.292 178.386 176.000 0.158 0.000 0.980 47 Q CA 1.517 57.403 55.803 0.139 0.000 0.840 47 Q CB -0.284 28.516 28.738 0.104 0.000 0.898 47 Q HN 0.375 nan 8.270 nan 0.000 0.424 48 A N 0.138 123.071 122.820 0.188 0.000 1.978 48 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 48 A C 1.720 179.440 177.584 0.227 0.000 1.170 48 A CA 1.328 53.442 52.037 0.129 0.000 0.636 48 A CB -0.962 18.174 19.000 0.226 0.000 0.810 48 A HN 0.656 nan 8.150 nan 0.000 0.448 49 W N -0.853 120.486 121.300 0.065 0.000 2.381 49 W HA -0.130 4.530 4.660 -0.001 0.000 0.301 49 W C 2.192 178.561 176.519 -0.250 0.000 1.205 49 W CA 1.533 58.708 57.345 -0.283 0.000 1.285 49 W CB -0.258 28.995 29.460 -0.345 0.000 1.133 49 W HN 0.497 nan 8.180 nan 0.000 0.521 50 W N 1.637 122.970 121.300 0.056 0.000 2.381 50 W HA -0.190 4.470 4.660 -0.000 0.000 0.301 50 W C 2.432 178.651 176.519 -0.500 0.000 1.205 50 W CA 2.135 59.372 57.345 -0.181 0.000 1.285 50 W CB -0.710 28.664 29.460 -0.143 0.000 1.133 50 W HN -0.074 nan 8.180 nan 0.000 0.521 51 R N 0.699 121.063 120.500 -0.226 0.000 2.080 51 R HA -0.268 4.071 4.340 -0.001 0.000 0.236 51 R C 2.407 178.545 176.300 -0.270 0.000 1.137 51 R CA 2.398 58.307 56.100 -0.317 0.000 0.943 51 R CB -0.587 29.623 30.300 -0.151 0.000 0.846 51 R HN -0.065 nan 8.270 nan 0.000 0.431 52 R N 0.946 121.273 120.500 -0.288 0.000 2.070 52 R HA -0.066 4.274 4.340 -0.001 0.000 0.233 52 R C 1.471 177.523 176.300 -0.413 0.000 1.137 52 R CA 2.316 58.231 56.100 -0.308 0.000 0.945 52 R CB -0.572 29.528 30.300 -0.334 0.000 0.845 52 R HN 0.389 nan 8.270 nan 0.000 0.430 53 N N -0.551 117.742 118.700 -0.679 0.000 2.422 53 N HA -0.006 4.733 4.740 -0.001 0.000 0.181 53 N C 1.104 176.294 175.510 -0.534 0.000 1.080 53 N CA 1.043 53.696 53.050 -0.662 0.000 0.893 53 N CB 0.654 38.480 38.487 -1.102 0.000 0.973 53 N HN 0.154 nan 8.380 nan 0.000 0.456 54 V N -0.245 119.313 119.914 -0.594 0.000 2.840 54 V HA 0.028 4.148 4.120 -0.001 0.000 0.234 54 V C 1.715 177.782 176.094 -0.045 0.000 1.159 54 V CA 0.391 62.425 62.300 -0.443 0.000 1.194 54 V CB -0.551 30.775 31.823 -0.828 0.000 0.971 54 V HN -0.014 nan 8.190 nan 0.000 0.494 55 Y N 1.772 121.973 120.300 -0.166 0.000 2.133 55 Y HA -0.079 4.471 4.550 -0.001 0.000 0.287 55 Y C 2.545 178.405 175.900 -0.066 0.000 1.134 55 Y CA 1.058 59.121 58.100 -0.062 0.000 1.133 55 Y CB -0.874 37.581 38.460 -0.007 0.000 0.987 55 Y HN 0.404 nan 8.280 nan 0.000 0.502 56 E N 0.296 120.543 120.200 0.079 0.000 2.418 56 E HA -0.057 4.292 4.350 -0.001 0.000 0.197 56 E C 0.499 177.102 176.600 0.006 0.000 1.026 56 E CA 0.284 56.698 56.400 0.023 0.000 0.862 56 E CB 0.068 29.758 29.700 -0.017 0.000 0.799 56 E HN 0.367 nan 8.360 nan 0.000 0.518 57 R N 0.347 120.844 120.500 -0.005 0.000 2.782 57 R HA 0.232 4.571 4.340 -0.001 0.000 0.258 57 R C -0.018 176.301 176.300 0.033 0.000 1.055 57 R CA -0.558 55.551 56.100 0.016 0.000 1.065 57 R CB 0.756 31.068 30.300 0.020 0.000 1.172 57 R HN -0.065 nan 8.270 nan 0.000 0.510 58 D N 0.163 120.593 120.400 0.050 0.000 2.503 58 D HA 0.019 4.659 4.640 -0.001 0.000 0.218 58 D C -0.260 176.072 176.300 0.053 0.000 1.183 58 D CA 0.315 54.340 54.000 0.042 0.000 0.827 58 D CB 0.610 41.432 40.800 0.036 0.000 1.034 58 D HN 0.518 nan 8.370 nan 0.000 0.510 59 D N -0.730 119.727 120.400 0.094 0.000 2.535 59 D HA 0.074 4.714 4.640 -0.001 0.000 0.229 59 D C 0.346 176.749 176.300 0.173 0.000 1.238 59 D CA -0.180 53.900 54.000 0.134 0.000 0.824 59 D CB 0.374 41.292 40.800 0.197 0.000 1.045 59 D HN -0.097 nan 8.370 nan 0.000 0.500 60 M N 0.789 120.449 119.600 0.100 0.000 2.311 60 M HA 0.443 4.922 4.480 -0.001 0.000 0.325 60 M C -0.811 175.500 176.300 0.018 0.000 1.061 60 M CA -0.405 54.933 55.300 0.063 0.000 0.957 60 M CB 2.243 34.812 32.600 -0.051 0.000 1.646 60 M HN -0.181 nan 8.290 nan 0.000 0.434 61 E N 1.068 121.306 120.200 0.063 0.000 2.183 61 E HA 0.699 5.049 4.350 -0.001 0.000 0.271 61 E C -0.126 176.490 176.600 0.028 0.000 0.919 61 E CA -0.101 56.330 56.400 0.051 0.000 0.781 61 E CB 1.799 31.551 29.700 0.087 0.000 1.140 61 E HN 0.814 nan 8.360 nan 0.000 0.402 62 G N 1.782 110.627 108.800 0.074 0.000 2.477 62 G HA2 0.630 4.590 3.960 -0.001 0.000 0.304 62 G HA3 0.630 4.590 3.960 -0.001 0.000 0.304 62 G C -1.264 173.796 174.900 0.266 0.000 1.175 62 G CA -0.246 44.953 45.100 0.165 0.000 0.907 62 G HN 0.428 nan 8.290 nan 0.000 0.509 63 L N -0.518 120.924 121.223 0.366 0.000 2.622 63 L HA 0.640 4.979 4.340 -0.001 0.000 0.258 63 L C -1.982 175.013 176.870 0.208 0.000 0.996 63 L CA -0.653 54.325 54.840 0.230 0.000 0.858 63 L CB 2.887 45.031 42.059 0.142 0.000 1.449 63 L HN 0.496 nan 8.230 nan 0.000 0.411 64 D N 2.284 122.750 120.400 0.111 0.000 2.328 64 D HA 0.619 5.259 4.640 -0.001 0.000 0.243 64 D C -1.088 175.233 176.300 0.034 0.000 1.324 64 D CA 0.054 54.088 54.000 0.057 0.000 0.966 64 D CB 1.455 42.264 40.800 0.016 0.000 1.324 64 D HN 0.769 nan 8.370 nan 0.000 0.549 65 A N 1.637 124.475 122.820 0.030 0.000 2.279 65 A HA 0.698 5.018 4.320 -0.001 0.000 0.303 65 A C 0.611 178.207 177.584 0.021 0.000 1.108 65 A CA -0.421 51.630 52.037 0.023 0.000 0.830 65 A CB 0.666 19.677 19.000 0.018 0.000 1.106 65 A HN 0.523 nan 8.150 nan 0.000 0.493 66 S N -0.002 115.714 115.700 0.027 0.000 2.603 66 S HA 0.299 4.769 4.470 -0.001 0.000 0.268 66 S C 0.832 175.461 174.600 0.048 0.000 1.317 66 S CA -0.142 58.077 58.200 0.032 0.000 1.012 66 S CB 1.055 64.272 63.200 0.030 0.000 0.926 66 S HN 0.654 nan 8.310 nan 0.000 0.539 67 V N 0.897 120.848 119.914 0.062 0.000 2.535 67 V HA 0.074 4.194 4.120 -0.001 0.000 0.246 67 V C 1.006 177.155 176.094 0.092 0.000 1.045 67 V CA 0.832 63.194 62.300 0.105 0.000 1.058 67 V CB -0.664 31.252 31.823 0.154 0.000 0.689 67 V HN 0.697 nan 8.190 nan 0.000 0.461 68 L N 1.769 123.025 121.223 0.055 0.000 2.456 68 L HA 0.162 4.502 4.340 -0.001 0.000 0.277 68 L C 0.055 176.977 176.870 0.086 0.000 1.124 68 L CA 0.376 55.247 54.840 0.052 0.000 0.880 68 L CB 0.158 42.225 42.059 0.013 0.000 1.192 68 L HN 0.236 nan 8.230 nan 0.000 0.463 69 T N 1.655 116.291 114.554 0.137 0.000 2.794 69 T HA 0.204 4.554 4.350 -0.001 0.000 0.280 69 T C -0.244 174.608 174.700 0.253 0.000 0.987 69 T CA -0.535 61.673 62.100 0.180 0.000 0.993 69 T CB 1.001 69.976 68.868 0.180 0.000 0.939 69 T HN 0.479 nan 8.240 nan 0.000 0.449 70 H N 2.469 121.611 119.070 0.120 0.000 2.848 70 H HA 0.127 4.683 4.556 -0.001 0.000 0.341 70 H C 1.818 177.262 175.328 0.194 0.000 1.060 70 H CA -0.536 55.581 56.048 0.114 0.000 1.444 70 H CB 0.620 30.429 29.762 0.078 0.000 1.446 70 H HN 0.646 nan 8.280 nan 0.000 0.583 71 R N 3.877 124.742 120.500 0.608 0.000 2.133 71 R HA -0.214 4.126 4.340 -0.001 0.000 0.245 71 R C 1.731 178.231 176.300 0.333 0.000 1.137 71 R CA 2.223 58.647 56.100 0.540 0.000 0.947 71 R CB -0.368 30.122 30.300 0.317 0.000 0.865 71 R HN 0.788 nan 8.270 nan 0.000 0.437 72 L N 0.340 121.636 121.223 0.122 0.000 2.043 72 L HA -0.220 4.120 4.340 -0.001 0.000 0.212 72 L C 2.593 179.485 176.870 0.036 0.000 1.075 72 L CA 1.392 56.154 54.840 -0.130 0.000 0.752 72 L CB -0.514 41.286 42.059 -0.431 0.000 0.891 72 L HN 0.152 nan 8.230 nan 0.000 0.432 73 V N 0.363 120.332 119.914 0.092 0.000 2.252 73 V HA -0.327 3.793 4.120 -0.001 0.000 0.249 73 V C 2.288 178.543 176.094 0.268 0.000 1.056 73 V CA 1.976 64.416 62.300 0.235 0.000 1.022 73 V CB -0.490 31.423 31.823 0.150 0.000 0.641 73 V HN 0.396 nan 8.190 nan 0.000 0.445 74 L N -0.730 120.577 121.223 0.140 0.000 2.465 74 L HA -0.086 4.253 4.340 -0.001 0.000 0.224 74 L C 2.343 179.270 176.870 0.095 0.000 1.145 74 L CA 0.950 55.823 54.840 0.056 0.000 0.834 74 L CB -0.707 41.206 42.059 -0.242 0.000 0.944 74 L HN 0.480 nan 8.230 nan 0.000 0.451 75 H N -0.424 118.635 119.070 -0.018 0.000 2.294 75 H HA -0.136 4.420 4.556 -0.001 0.000 0.306 75 H C 1.853 177.153 175.328 -0.047 0.000 1.065 75 H CA 1.617 57.603 56.048 -0.103 0.000 1.343 75 H CB -0.199 29.377 29.762 -0.309 0.000 1.396 75 H HN 0.117 nan 8.280 nan 0.000 0.506 76 Y N 0.791 121.024 120.300 -0.111 0.000 2.569 76 Y HA -0.076 4.473 4.550 -0.001 0.000 0.293 76 Y C 2.621 178.323 175.900 -0.329 0.000 1.144 76 Y CA 1.121 59.060 58.100 -0.269 0.000 1.321 76 Y CB -0.533 37.805 38.460 -0.204 0.000 0.982 76 Y HN 0.424 nan 8.280 nan 0.000 0.558 77 S N -2.268 113.452 115.700 0.033 0.000 2.575 77 S HA 0.359 4.828 4.470 -0.001 0.000 0.215 77 S C 1.964 176.642 174.600 0.130 0.000 0.966 77 S CA 0.423 58.672 58.200 0.082 0.000 0.911 77 S CB 0.019 63.451 63.200 0.386 0.000 0.780 77 S HN 0.539 nan 8.310 nan 0.000 0.514 78 G N 1.187 110.018 108.800 0.053 0.000 2.284 78 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.230 78 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.230 78 G C 0.589 175.438 174.900 -0.085 0.000 1.021 78 G CA 0.423 45.517 45.100 -0.010 0.000 0.619 78 G HN 0.605 nan 8.290 nan 0.000 0.510 79 H N 0.474 119.526 119.070 -0.031 0.000 2.321 79 H HA -0.030 4.525 4.556 -0.001 0.000 0.295 79 H C 2.294 177.536 175.328 -0.144 0.000 1.102 79 H CA 2.152 58.151 56.048 -0.081 0.000 1.266 79 H CB -0.158 29.609 29.762 0.009 0.000 1.363 79 H HN 0.615 nan 8.280 nan 0.000 0.492 80 E N 0.061 120.301 120.200 0.066 0.000 2.070 80 E HA -0.240 4.109 4.350 -0.001 0.000 0.197 80 E C 2.342 178.967 176.600 0.040 0.000 1.004 80 E CA 1.045 57.496 56.400 0.085 0.000 0.805 80 E CB -0.128 29.664 29.700 0.155 0.000 0.744 80 E HN 0.535 nan 8.360 nan 0.000 0.451 81 A N -0.050 122.758 122.820 -0.019 0.000 1.929 81 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 81 A C 2.298 179.796 177.584 -0.143 0.000 1.176 81 A CA 1.704 53.720 52.037 -0.035 0.000 0.628 81 A CB -0.774 18.211 19.000 -0.024 0.000 0.816 81 A HN 0.317 nan 8.150 nan 0.000 0.444 82 T N -0.348 113.979 114.554 -0.377 0.000 2.869 82 T HA -0.141 4.209 4.350 -0.001 0.000 0.270 82 T C 0.460 174.788 174.700 -0.621 0.000 1.082 82 T CA 1.540 63.264 62.100 -0.626 0.000 1.123 82 T CB -0.438 67.775 68.868 -1.091 0.000 0.856 82 T HN 0.499 nan 8.240 nan 0.000 0.499 83 F N -0.434 119.591 119.950 0.125 0.000 2.775 83 F HA 0.577 5.104 4.527 -0.001 0.000 0.313 83 F C 1.017 176.951 175.800 0.223 0.000 1.121 83 F CA -1.634 56.468 58.000 0.170 0.000 1.206 83 F CB -0.136 38.961 39.000 0.161 0.000 1.052 83 F HN -0.022 nan 8.300 nan 0.000 0.524 84 A N 1.291 124.273 122.820 0.270 0.000 3.202 84 A HA 0.438 4.758 4.320 -0.001 0.000 0.258 84 A C -0.507 177.298 177.584 0.368 0.000 1.572 84 A CA -0.268 51.947 52.037 0.295 0.000 1.241 84 A CB -1.331 17.760 19.000 0.153 0.000 1.127 84 A HN 0.223 nan 8.150 nan 0.000 0.648 85 D N -0.581 120.073 120.400 0.424 0.000 2.375 85 D HA 0.377 5.017 4.640 -0.001 0.000 0.259 85 D C -3.142 173.241 176.300 0.139 0.000 1.235 85 D CA -2.261 51.892 54.000 0.255 0.000 0.924 85 D CB 0.740 41.670 40.800 0.217 0.000 1.143 85 D HN -0.018 nan 8.370 nan 0.000 0.529 86 P HA 0.036 nan 4.420 nan 0.000 0.257 86 P C -0.515 176.794 177.300 0.015 0.000 1.227 86 P CA 0.045 63.045 63.100 -0.167 0.000 0.981 86 P CB 0.154 31.739 31.700 -0.190 0.000 1.044 87 M N 3.903 123.595 119.600 0.153 0.000 2.084 87 M HA 0.159 4.638 4.480 -0.001 0.000 0.351 87 M C -0.283 176.137 176.300 0.199 0.000 1.240 87 M CA -0.806 54.603 55.300 0.182 0.000 1.083 87 M CB 0.524 33.218 32.600 0.156 0.000 1.593 87 M HN -0.032 nan 8.290 nan 0.000 0.463 88 V N 2.179 122.144 119.914 0.086 0.000 2.294 88 V HA 0.397 4.517 4.120 -0.001 0.000 0.272 88 V C 0.025 176.145 176.094 0.042 0.000 1.027 88 V CA -1.100 61.241 62.300 0.069 0.000 0.823 88 V CB 0.311 32.153 31.823 0.031 0.000 1.030 88 V HN 0.615 nan 8.190 nan 0.000 0.457 160 T N 4.667 119.244 114.554 0.037 0.000 2.849 160 T HA 0.654 5.003 4.350 -0.001 0.000 0.284 160 T C -1.835 172.894 174.700 0.049 0.000 1.004 160 T CA -0.428 61.702 62.100 0.051 0.000 1.021 160 T CB 1.172 70.089 68.868 0.081 0.000 1.013 160 T HN 0.459 nan 8.240 nan 0.000 0.527 161 P HA 0.255 nan 4.420 nan 0.000 0.272 161 P C -2.583 174.725 177.300 0.013 0.000 1.230 161 P CA -1.367 61.743 63.100 0.017 0.000 0.788 161 P CB -0.301 31.398 31.700 -0.001 0.000 0.949 162 P HA 0.154 nan 4.420 nan 0.000 0.264 162 P C -0.064 177.140 177.300 -0.161 0.000 1.537 162 P CA 0.288 63.352 63.100 -0.061 0.000 1.189 162 P CB 0.180 31.840 31.700 -0.066 0.000 1.687 163 R N 1.988 122.380 120.500 -0.180 0.000 2.523 163 R HA 0.486 4.826 4.340 -0.001 0.000 0.229 163 R C -0.357 175.614 176.300 -0.548 0.000 1.265 163 R CA -0.498 55.362 56.100 -0.400 0.000 1.081 163 R CB 0.264 30.101 30.300 -0.772 0.000 1.540 163 R HN 0.265 nan 8.270 nan 0.000 0.560 164 Y N -0.244 119.869 120.300 -0.312 0.000 2.322 164 Y HA 0.303 4.852 4.550 -0.001 0.000 0.324 164 Y C -0.599 175.180 175.900 -0.202 0.000 1.027 164 Y CA -0.603 57.450 58.100 -0.080 0.000 1.179 164 Y CB 1.033 39.481 38.460 -0.020 0.000 1.136 164 Y HN 0.320 nan 8.280 nan 0.000 0.449 165 F N 2.613 122.674 119.950 0.185 0.000 2.560 165 F HA 0.225 4.752 4.527 -0.001 0.000 0.338 165 F C 0.653 176.455 175.800 0.003 0.000 1.201 165 F CA -0.689 57.360 58.000 0.081 0.000 1.291 165 F CB -0.027 39.001 39.000 0.047 0.000 1.627 165 F HN 0.412 nan 8.300 nan 0.000 0.588 166 N N 1.847 120.593 118.700 0.077 0.000 2.497 166 N HA 0.102 4.841 4.740 -0.001 0.000 0.271 166 N C 0.662 175.917 175.510 -0.424 0.000 1.142 166 N CA 0.105 53.076 53.050 -0.133 0.000 0.965 166 N CB 0.806 39.347 38.487 0.089 0.000 1.077 166 N HN 0.373 nan 8.380 nan 0.000 0.462 167 M N 2.808 121.816 119.600 -0.985 0.000 2.505 167 M HA 0.154 4.633 4.480 -0.001 0.000 0.230 167 M C -0.285 175.803 176.300 -0.352 0.000 1.153 167 M CA 0.351 55.255 55.300 -0.660 0.000 0.997 167 M CB -0.152 31.975 32.600 -0.789 0.000 1.606 167 M HN 0.437 nan 8.290 nan 0.000 0.481 168 M N -0.454 119.027 119.600 -0.198 0.000 2.456 168 M HA 0.428 4.907 4.480 -0.001 0.000 0.324 168 M C -0.845 175.454 176.300 -0.003 0.000 1.124 168 M CA -0.570 54.712 55.300 -0.029 0.000 0.959 168 M CB 2.074 34.756 32.600 0.136 0.000 1.692 168 M HN -0.168 nan 8.290 nan 0.000 0.444 169 F N 1.861 121.923 119.950 0.187 0.000 2.389 169 F HA 0.400 4.927 4.527 -0.000 0.000 0.337 169 F C 0.428 176.316 175.800 0.147 0.000 1.112 169 F CA -0.032 58.037 58.000 0.116 0.000 1.192 169 F CB 0.833 39.858 39.000 0.042 0.000 1.185 169 F HN 0.475 nan 8.300 nan 0.000 0.552 170 Q N 0.485 120.435 119.800 0.250 0.000 2.511 170 Q HA 0.712 5.052 4.340 -0.001 0.000 0.289 170 Q C -2.055 173.914 176.000 -0.051 0.000 1.021 170 Q CA -1.240 54.583 55.803 0.033 0.000 0.785 170 Q CB 3.080 31.708 28.738 -0.184 0.000 1.472 170 Q HN 0.586 nan 8.270 nan 0.000 0.411 171 D N -0.184 120.131 120.400 -0.142 0.000 2.653 171 D HA 0.478 5.118 4.640 -0.001 0.000 0.258 171 D C -1.860 174.351 176.300 -0.147 0.000 1.252 171 D CA -0.547 53.383 54.000 -0.117 0.000 0.777 171 D CB 1.638 42.379 40.800 -0.097 0.000 1.339 171 D HN 0.502 nan 8.370 nan 0.000 0.422 172 L N 1.488 122.639 121.223 -0.119 0.000 2.307 172 L HA 0.514 4.854 4.340 -0.001 0.000 0.284 172 L C 0.397 177.209 176.870 -0.098 0.000 1.023 172 L CA -0.824 53.946 54.840 -0.118 0.000 0.810 172 L CB 1.526 43.524 42.059 -0.102 0.000 1.231 172 L HN 0.378 nan 8.230 nan 0.000 0.423 173 R N 2.975 123.413 120.500 -0.102 0.000 2.343 173 R HA 0.398 4.738 4.340 -0.001 0.000 0.326 173 R C 0.552 176.809 176.300 -0.072 0.000 1.055 173 R CA 0.987 57.035 56.100 -0.087 0.000 0.961 173 R CB -0.280 29.961 30.300 -0.099 0.000 0.978 173 R HN 0.879 nan 8.270 nan 0.000 0.443 174 G N 5.986 114.749 108.800 -0.061 0.000 2.527 174 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.268 174 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.268 174 G C -1.213 173.659 174.900 -0.046 0.000 1.175 174 G CA -0.148 44.922 45.100 -0.050 0.000 0.962 174 G HN 0.573 nan 8.290 nan 0.000 0.560 175 P HA -0.091 nan 4.420 nan 0.000 0.212 175 P C 1.149 178.427 177.300 -0.037 0.000 1.128 175 P CA 1.648 64.727 63.100 -0.035 0.000 0.961 175 P CB 0.026 31.706 31.700 -0.032 0.000 0.782 176 R N -1.977 118.499 120.500 -0.040 0.000 2.854 176 R HA 0.454 4.793 4.340 -0.001 0.000 0.271 176 R C 0.817 177.088 176.300 -0.048 0.000 0.996 176 R CA -0.252 55.824 56.100 -0.040 0.000 0.961 176 R CB 1.171 31.451 30.300 -0.033 0.000 1.182 176 R HN 0.137 nan 8.270 nan 0.000 0.479 177 G N 0.265 109.038 108.800 -0.045 0.000 3.262 177 G HA2 0.029 3.988 3.960 -0.001 0.000 0.222 177 G HA3 0.029 3.988 3.960 -0.001 0.000 0.222 177 G C 0.568 175.437 174.900 -0.053 0.000 1.269 177 G CA 0.186 45.255 45.100 -0.052 0.000 1.032 177 G HN 0.567 nan 8.290 nan 0.000 0.502 178 G N -0.305 108.465 108.800 -0.050 0.000 2.432 178 G HA2 0.218 4.177 3.960 -0.001 0.000 0.239 178 G HA3 0.218 4.177 3.960 -0.001 0.000 0.239 178 G C 0.996 175.861 174.900 -0.058 0.000 1.291 178 G CA -0.526 44.545 45.100 -0.047 0.000 0.863 178 G HN 0.254 nan 8.290 nan 0.000 0.560 179 R N 1.562 122.031 120.500 -0.052 0.000 2.139 179 R HA -0.080 4.259 4.340 -0.001 0.000 0.243 179 R C 2.533 178.795 176.300 -0.064 0.000 1.145 179 R CA 1.947 58.011 56.100 -0.060 0.000 0.976 179 R CB -0.634 29.637 30.300 -0.048 0.000 0.866 179 R HN 0.572 nan 8.270 nan 0.000 0.449 180 G N -1.191 107.576 108.800 -0.055 0.000 2.848 180 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.208 180 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.208 180 G C 0.805 175.654 174.900 -0.086 0.000 1.152 180 G CA 0.063 45.130 45.100 -0.055 0.000 0.789 180 G HN 0.322 nan 8.290 nan 0.000 0.531 181 L N 0.363 121.530 121.223 -0.093 0.000 2.910 181 L HA 0.381 4.721 4.340 -0.001 0.000 0.252 181 L C 0.110 176.899 176.870 -0.136 0.000 1.195 181 L CA -0.538 54.235 54.840 -0.112 0.000 1.003 181 L CB 0.505 42.512 42.059 -0.087 0.000 1.328 181 L HN 0.104 nan 8.230 nan 0.000 0.540 182 L N 1.124 122.257 121.223 -0.150 0.000 2.326 182 L HA 0.733 5.072 4.340 -0.001 0.000 0.278 182 L C -0.020 176.702 176.870 -0.245 0.000 1.092 182 L CA 0.094 54.809 54.840 -0.208 0.000 0.810 182 L CB 1.021 42.944 42.059 -0.225 0.000 1.153 182 L HN 0.028 nan 8.230 nan 0.000 0.439 183 A N 3.674 126.311 122.820 -0.305 0.000 2.569 183 A HA 0.791 5.111 4.320 -0.001 0.000 0.290 183 A C -1.825 175.574 177.584 -0.307 0.000 1.136 183 A CA -0.484 51.424 52.037 -0.216 0.000 0.710 183 A CB 0.929 19.867 19.000 -0.103 0.000 1.303 183 A HN 0.653 nan 8.150 nan 0.000 0.413 184 Y N -0.647 119.677 120.300 0.039 0.000 2.570 184 Y HA 0.565 5.114 4.550 -0.001 0.000 0.345 184 Y C -0.127 175.806 175.900 0.055 0.000 1.014 184 Y CA -0.779 57.357 58.100 0.059 0.000 1.063 184 Y CB 1.907 40.419 38.460 0.086 0.000 1.272 184 Y HN 0.481 nan 8.280 nan 0.000 0.477 185 L N 3.845 125.237 121.223 0.282 0.000 2.268 185 L HA 0.414 4.753 4.340 -0.001 0.000 0.289 185 L C 0.191 177.246 176.870 0.308 0.000 1.064 185 L CA -0.744 54.205 54.840 0.182 0.000 0.824 185 L CB 0.438 42.486 42.059 -0.018 0.000 1.202 185 L HN 0.669 nan 8.230 nan 0.000 0.433 186 R N 4.477 125.120 120.500 0.238 0.000 2.500 186 R HA -0.035 4.304 4.340 -0.001 0.000 0.281 186 R C -1.966 174.442 176.300 0.181 0.000 0.953 186 R CA -0.627 55.565 56.100 0.154 0.000 1.108 186 R CB 0.055 30.415 30.300 0.098 0.000 0.901 186 R HN 0.365 nan 8.270 nan 0.000 0.410 187 P HA -0.019 nan 4.420 nan 0.000 0.261 187 P C -0.934 176.452 177.300 0.144 0.000 1.268 187 P CA 0.605 63.795 63.100 0.150 0.000 0.833 187 P CB 0.304 32.078 31.700 0.123 0.000 1.231 188 E N -3.246 116.993 120.200 0.065 0.000 2.388 188 E HA 0.285 4.634 4.350 -0.001 0.000 0.280 188 E C -0.517 176.097 176.600 0.024 0.000 1.019 188 E CA -0.717 55.732 56.400 0.082 0.000 0.806 188 E CB 0.201 30.001 29.700 0.167 0.000 1.246 188 E HN -0.439 nan 8.360 nan 0.000 0.443 189 T N 0.800 115.354 114.554 0.001 0.000 2.942 189 T HA -0.036 4.313 4.350 -0.001 0.000 0.265 189 T C 1.744 176.404 174.700 -0.065 0.000 1.062 189 T CA 1.460 63.541 62.100 -0.033 0.000 1.139 189 T CB -0.260 68.579 68.868 -0.049 0.000 0.883 189 T HN 0.575 nan 8.240 nan 0.000 0.468 190 A N 1.846 124.623 122.820 -0.072 0.000 1.927 190 A HA -0.240 4.080 4.320 -0.001 0.000 0.220 190 A C 2.318 179.673 177.584 -0.381 0.000 1.185 190 A CA 1.488 53.367 52.037 -0.263 0.000 0.639 190 A CB -0.603 18.349 19.000 -0.081 0.000 0.820 190 A HN 0.340 nan 8.150 nan 0.000 0.451 191 Q N -0.661 119.129 119.800 -0.016 0.000 2.135 191 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 191 Q C 2.187 178.163 176.000 -0.040 0.000 0.981 191 Q CA 1.586 57.447 55.803 0.097 0.000 0.856 191 Q CB -1.190 27.632 28.738 0.140 0.000 0.902 191 Q HN 0.697 nan 8.270 nan 0.000 0.425 192 G N 0.926 109.688 108.800 -0.062 0.000 2.442 192 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.219 192 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.219 192 G C 1.589 176.448 174.900 -0.069 0.000 1.141 192 G CA 0.685 45.759 45.100 -0.043 0.000 0.763 192 G HN 0.317 nan 8.290 nan 0.000 0.554 193 I N -0.092 120.372 120.570 -0.177 0.000 2.133 193 I HA -0.101 4.068 4.170 -0.001 0.000 0.238 193 I C 2.490 178.570 176.117 -0.062 0.000 1.074 193 I CA 0.898 62.102 61.300 -0.160 0.000 1.342 193 I CB -0.449 37.373 38.000 -0.297 0.000 1.053 193 I HN 0.037 nan 8.210 nan 0.000 0.404 194 F N 1.296 121.308 119.950 0.103 0.000 2.091 194 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 194 F C 2.610 178.399 175.800 -0.019 0.000 1.103 194 F CA 1.677 59.714 58.000 0.062 0.000 1.228 194 F CB -1.723 37.286 39.000 0.015 0.000 0.984 194 F HN 0.010 nan 8.300 nan 0.000 0.477 195 V N -1.762 118.174 119.914 0.037 0.000 3.078 195 V HA -0.116 4.004 4.120 -0.001 0.000 0.265 195 V C 1.320 177.442 176.094 0.046 0.000 1.122 195 V CA 1.935 64.213 62.300 -0.035 0.000 1.141 195 V CB -0.730 31.031 31.823 -0.103 0.000 0.735 195 V HN 0.363 nan 8.190 nan 0.000 0.498 196 N N -0.797 117.948 118.700 0.076 0.000 2.203 196 N HA 0.188 4.928 4.740 -0.001 0.000 0.207 196 N C 1.057 176.611 175.510 0.072 0.000 1.130 196 N CA 0.305 53.392 53.050 0.063 0.000 0.861 196 N CB 0.336 38.848 38.487 0.042 0.000 1.005 196 N HN 0.587 nan 8.380 nan 0.000 0.507 197 F N 2.949 122.878 119.950 -0.035 0.000 2.043 197 F HA -0.312 4.215 4.527 -0.001 0.000 0.297 197 F C 2.428 178.189 175.800 -0.065 0.000 1.118 197 F CA 1.892 59.821 58.000 -0.118 0.000 1.202 197 F CB -0.039 38.834 39.000 -0.212 0.000 0.965 197 F HN -0.113 nan 8.300 nan 0.000 0.482 198 K N 0.936 121.308 120.400 -0.048 0.000 2.044 198 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 198 K C 1.852 178.366 176.600 -0.145 0.000 1.049 198 K CA 2.053 58.273 56.287 -0.111 0.000 0.927 198 K CB -0.798 31.725 32.500 0.038 0.000 0.713 198 K HN 0.271 nan 8.250 nan 0.000 0.443 199 N N 0.106 118.762 118.700 -0.074 0.000 2.018 199 N HA -0.166 4.573 4.740 -0.001 0.000 0.196 199 N C 1.793 177.246 175.510 -0.094 0.000 1.043 199 N CA 1.931 54.946 53.050 -0.059 0.000 0.856 199 N CB -0.662 37.812 38.487 -0.020 0.000 1.042 199 N HN 0.087 nan 8.380 nan 0.000 0.423 200 V N 1.311 121.158 119.914 -0.111 0.000 2.343 200 V HA -0.182 3.937 4.120 -0.001 0.000 0.247 200 V C 2.404 178.374 176.094 -0.206 0.000 1.051 200 V CA 1.086 63.316 62.300 -0.115 0.000 1.036 200 V CB -0.623 31.166 31.823 -0.057 0.000 0.654 200 V HN 0.190 nan 8.190 nan 0.000 0.451 201 L N 0.523 121.551 121.223 -0.325 0.000 1.989 201 L HA -0.195 4.144 4.340 -0.001 0.000 0.211 201 L C 2.193 178.930 176.870 -0.222 0.000 1.071 201 L CA 2.182 56.804 54.840 -0.363 0.000 0.749 201 L CB -0.970 40.778 42.059 -0.519 0.000 0.890 201 L HN 0.303 nan 8.230 nan 0.000 0.431 202 D N -0.182 120.120 120.400 -0.164 0.000 2.103 202 D HA -0.213 4.427 4.640 -0.001 0.000 0.190 202 D C 2.134 178.377 176.300 -0.096 0.000 0.997 202 D CA 1.852 55.790 54.000 -0.103 0.000 0.833 202 D CB -0.392 40.366 40.800 -0.069 0.000 0.961 202 D HN 0.489 nan 8.370 nan 0.000 0.447 203 A N 0.136 122.900 122.820 -0.092 0.000 2.019 203 A HA -0.137 4.183 4.320 -0.001 0.000 0.219 203 A C 2.206 179.736 177.584 -0.091 0.000 1.164 203 A CA 2.513 54.504 52.037 -0.076 0.000 0.644 203 A CB -0.580 18.385 19.000 -0.058 0.000 0.805 203 A HN 0.427 nan 8.150 nan 0.000 0.449 204 T N -5.195 109.279 114.554 -0.134 0.000 3.014 204 T HA 0.223 4.573 4.350 -0.001 0.000 0.250 204 T C 0.711 175.309 174.700 -0.170 0.000 1.060 204 T CA 0.819 62.826 62.100 -0.154 0.000 1.040 204 T CB -0.059 68.684 68.868 -0.207 0.000 0.971 204 T HN 0.633 nan 8.240 nan 0.000 0.497 205 S N 1.313 116.910 115.700 -0.171 0.000 3.698 205 S HA -0.131 4.338 4.470 -0.001 0.000 0.338 205 S C 0.214 174.708 174.600 -0.178 0.000 1.089 205 S CA -0.051 58.064 58.200 -0.141 0.000 0.991 205 S CB -1.246 61.897 63.200 -0.096 0.000 0.909 205 S HN 0.537 nan 8.310 nan 0.000 0.485 206 R N 1.025 121.335 120.500 -0.317 0.000 2.594 206 R HA 0.442 4.781 4.340 -0.001 0.000 0.272 206 R C 0.414 176.571 176.300 -0.238 0.000 1.074 206 R CA 0.065 55.890 56.100 -0.458 0.000 1.105 206 R CB 0.400 30.004 30.300 -1.160 0.000 1.008 206 R HN 0.217 nan 8.270 nan 0.000 0.472 207 K N 1.093 121.408 120.400 -0.141 0.000 2.185 207 K HA 0.427 4.746 4.320 -0.001 0.000 0.240 207 K C 0.072 176.691 176.600 0.031 0.000 0.983 207 K CA -0.654 55.655 56.287 0.037 0.000 0.873 207 K CB 0.865 33.407 32.500 0.071 0.000 1.118 207 K HN 0.309 nan 8.250 nan 0.000 0.441 208 L N 1.087 122.269 121.223 -0.069 0.000 2.461 208 L HA 0.284 4.623 4.340 -0.001 0.000 0.272 208 L C 0.568 177.453 176.870 0.025 0.000 1.197 208 L CA 0.689 55.486 54.840 -0.071 0.000 0.836 208 L CB 0.513 42.416 42.059 -0.260 0.000 1.105 208 L HN 0.892 nan 8.230 nan 0.000 0.477 209 G N 3.578 112.325 108.800 -0.088 0.000 3.030 209 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.233 209 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.233 209 G C -0.918 173.836 174.900 -0.243 0.000 1.091 209 G CA -0.215 44.776 45.100 -0.183 0.000 1.113 209 G HN 0.719 nan 8.290 nan 0.000 0.556 210 F N -0.483 119.004 119.950 -0.773 0.000 2.688 210 F HA 0.830 5.357 4.527 -0.001 0.000 0.308 210 F C 0.034 175.459 175.800 -0.626 0.000 1.117 210 F CA -0.448 57.199 58.000 -0.589 0.000 0.976 210 F CB 0.909 39.778 39.000 -0.217 0.000 1.291 210 F HN 0.720 nan 8.300 nan 0.000 0.439 211 G N 2.139 110.776 108.800 -0.271 0.000 3.042 211 G HA2 0.759 4.718 3.960 -0.001 0.000 0.278 211 G HA3 0.759 4.718 3.960 -0.001 0.000 0.278 211 G C -1.978 172.997 174.900 0.125 0.000 1.371 211 G CA -1.167 43.779 45.100 -0.256 0.000 1.009 211 G HN 0.813 nan 8.290 nan 0.000 0.523 212 I N 0.796 121.392 120.570 0.042 0.000 2.500 212 I HA 0.508 4.678 4.170 -0.001 0.000 0.286 212 I C 0.200 176.299 176.117 -0.029 0.000 1.063 212 I CA -0.720 60.644 61.300 0.107 0.000 1.062 212 I CB 1.967 40.114 38.000 0.244 0.000 1.223 212 I HN 0.613 nan 8.210 nan 0.000 0.435 213 A N 5.879 128.642 122.820 -0.095 0.000 2.295 213 A HA 0.836 5.155 4.320 -0.001 0.000 0.318 213 A C -0.638 176.992 177.584 0.078 0.000 1.134 213 A CA -0.305 51.671 52.037 -0.102 0.000 0.827 213 A CB 1.625 20.376 19.000 -0.414 0.000 1.136 213 A HN 0.732 nan 8.150 nan 0.000 0.493 214 Q N 0.632 120.583 119.800 0.251 0.000 2.426 214 Q HA 0.641 4.980 4.340 -0.001 0.000 0.278 214 Q C -2.175 173.944 176.000 0.200 0.000 1.007 214 Q CA -0.488 55.499 55.803 0.307 0.000 0.850 214 Q CB 1.541 30.359 28.738 0.134 0.000 1.427 214 Q HN 0.706 nan 8.270 nan 0.000 0.391 215 I N 1.931 122.605 120.570 0.173 0.000 2.608 215 I HA 0.921 5.091 4.170 -0.001 0.000 0.295 215 I C 0.144 176.225 176.117 -0.061 0.000 1.049 215 I CA -0.753 60.525 61.300 -0.037 0.000 1.063 215 I CB 2.344 40.304 38.000 -0.067 0.000 1.248 215 I HN 0.814 nan 8.210 nan 0.000 0.424 216 G N 3.815 112.547 108.800 -0.113 0.000 2.430 216 G HA2 0.361 4.320 3.960 -0.001 0.000 0.300 216 G HA3 0.361 4.320 3.960 -0.001 0.000 0.300 216 G C -2.014 172.772 174.900 -0.190 0.000 1.330 216 G CA -0.752 44.278 45.100 -0.117 0.000 0.813 216 G HN 0.435 nan 8.290 nan 0.000 0.487 217 K N -0.578 119.700 120.400 -0.203 0.000 2.098 217 K HA 0.798 5.117 4.320 -0.001 0.000 0.258 217 K C -0.201 176.096 176.600 -0.505 0.000 0.973 217 K CA -0.095 55.960 56.287 -0.387 0.000 0.898 217 K CB 1.791 34.122 32.500 -0.282 0.000 1.057 217 K HN 0.938 nan 8.250 nan 0.000 0.447 218 A N 2.269 124.477 122.820 -1.020 0.000 2.539 218 A HA 0.744 5.064 4.320 -0.001 0.000 0.296 218 A C -1.764 175.014 177.584 -1.344 0.000 1.073 218 A CA -0.689 50.799 52.037 -0.915 0.000 0.700 218 A CB 0.751 19.321 19.000 -0.717 0.000 1.296 218 A HN 0.538 nan 8.150 nan 0.000 0.405 219 F N 0.517 120.425 119.950 -0.070 0.000 2.499 219 F HA 0.630 5.157 4.527 -0.001 0.000 0.333 219 F C 0.292 176.319 175.800 0.378 0.000 1.138 219 F CA -0.292 57.880 58.000 0.287 0.000 0.945 219 F CB 2.172 41.446 39.000 0.456 0.000 1.181 219 F HN 0.639 nan 8.300 nan 0.000 0.435 220 R N 2.178 123.019 120.500 0.569 0.000 2.295 220 R HA 0.346 4.685 4.340 -0.001 0.000 0.324 220 R C -0.340 175.932 176.300 -0.046 0.000 0.968 220 R CA -0.501 55.751 56.100 0.253 0.000 0.837 220 R CB 0.603 31.071 30.300 0.281 0.000 1.133 220 R HN 0.510 nan 8.270 nan 0.000 0.450 221 N N 3.343 121.742 118.700 -0.501 0.000 2.971 221 N HA -0.030 4.709 4.740 -0.001 0.000 0.294 221 N C -0.803 174.551 175.510 -0.261 0.000 1.210 221 N CA -0.026 52.560 53.050 -0.772 0.000 1.157 221 N CB 0.112 38.043 38.487 -0.927 0.000 1.450 221 N HN 0.591 nan 8.380 nan 0.000 0.527 222 E N 1.225 121.381 120.200 -0.073 0.000 2.418 222 E HA 0.018 4.367 4.350 -0.001 0.000 0.261 222 E C 1.140 177.755 176.600 0.025 0.000 1.070 222 E CA -0.088 56.313 56.400 0.003 0.000 0.931 222 E CB 0.484 30.224 29.700 0.066 0.000 0.954 222 E HN 0.254 nan 8.360 nan 0.000 0.439 223 I N 1.264 121.855 120.570 0.036 0.000 2.729 223 I HA -0.020 4.150 4.170 -0.001 0.000 0.256 223 I C 0.627 176.783 176.117 0.066 0.000 1.115 223 I CA 0.982 62.318 61.300 0.060 0.000 1.446 223 I CB -0.635 37.410 38.000 0.073 0.000 1.176 223 I HN 0.603 nan 8.210 nan 0.000 0.446 224 T N 0.569 115.158 114.554 0.057 0.000 2.912 224 T HA 0.478 4.827 4.350 -0.001 0.000 0.326 224 T C -2.683 172.058 174.700 0.068 0.000 1.080 224 T CA -1.927 60.208 62.100 0.059 0.000 1.000 224 T CB 1.251 70.146 68.868 0.046 0.000 1.008 224 T HN -0.163 nan 8.240 nan 0.000 0.473 225 P HA 0.357 nan 4.420 nan 0.000 0.273 225 P C 0.003 177.369 177.300 0.110 0.000 1.319 225 P CA -0.329 62.834 63.100 0.106 0.000 0.885 225 P CB 0.321 32.094 31.700 0.121 0.000 1.015 226 R N 2.936 123.498 120.500 0.103 0.000 2.596 226 R HA 0.269 4.608 4.340 -0.001 0.000 0.267 226 R C 0.113 176.492 176.300 0.131 0.000 1.026 226 R CA -0.777 55.381 56.100 0.097 0.000 1.087 226 R CB 0.353 30.694 30.300 0.068 0.000 1.132 226 R HN 0.427 nan 8.270 nan 0.000 0.531 227 N N 2.278 121.041 118.700 0.105 0.000 2.836 227 N HA -0.307 4.432 4.740 -0.001 0.000 0.316 227 N C -0.161 175.497 175.510 0.247 0.000 1.134 227 N CA 0.703 53.819 53.050 0.110 0.000 0.768 227 N CB -0.648 37.812 38.487 -0.045 0.000 1.012 227 N HN 0.590 nan 8.380 nan 0.000 0.590 228 F N 0.562 120.509 119.950 -0.006 0.000 1.897 228 F HA -0.401 4.126 4.527 -0.001 0.000 0.219 228 F C 1.668 177.257 175.800 -0.351 0.000 0.336 228 F CA 1.388 59.254 58.000 -0.223 0.000 0.735 228 F CB -1.377 37.442 39.000 -0.302 0.000 2.719 228 F HN 0.381 nan 8.300 nan 0.000 0.502 229 I N 0.761 120.820 120.570 -0.851 0.000 2.657 229 I HA -0.262 3.907 4.170 -0.001 0.000 0.261 229 I C 1.992 177.692 176.117 -0.695 0.000 1.212 229 I CA 1.330 62.053 61.300 -0.961 0.000 1.453 229 I CB -0.795 36.498 38.000 -1.178 0.000 1.092 229 I HN 0.385 nan 8.210 nan 0.000 0.452 230 F N 0.513 120.346 119.950 -0.196 0.000 2.128 230 F HA -0.033 4.494 4.527 -0.001 0.000 0.295 230 F C 1.230 176.962 175.800 -0.113 0.000 1.100 230 F CA 0.931 58.844 58.000 -0.144 0.000 1.260 230 F CB -0.342 38.583 39.000 -0.125 0.000 1.009 230 F HN -0.135 nan 8.300 nan 0.000 0.476 231 R N 1.282 121.841 120.500 0.098 0.000 2.335 231 R HA 0.434 4.774 4.340 -0.001 0.000 0.302 231 R C -0.828 175.509 176.300 0.061 0.000 1.147 231 R CA -0.311 55.820 56.100 0.052 0.000 1.111 231 R CB 0.522 30.869 30.300 0.079 0.000 1.122 231 R HN 0.075 nan 8.270 nan 0.000 0.557 232 V N -0.880 119.042 119.914 0.013 0.000 3.046 232 V HA 0.561 4.681 4.120 -0.001 0.000 0.316 232 V C 0.910 177.122 176.094 0.195 0.000 1.104 232 V CA -1.150 61.221 62.300 0.118 0.000 1.006 232 V CB 2.926 34.821 31.823 0.120 0.000 1.058 232 V HN 0.464 nan 8.190 nan 0.000 0.440 233 R N -0.097 120.594 120.500 0.319 0.000 2.206 233 R HA 0.343 4.683 4.340 -0.001 0.000 0.198 233 R C 0.405 177.051 176.300 0.576 0.000 0.986 233 R CA 0.391 56.785 56.100 0.491 0.000 1.029 233 R CB 0.629 31.262 30.300 0.556 0.000 0.966 233 R HN 0.886 nan 8.270 nan 0.000 0.487 234 E N 0.348 120.791 120.200 0.404 0.000 2.248 234 E HA 0.391 4.740 4.350 -0.001 0.000 0.267 234 E C -1.385 175.330 176.600 0.192 0.000 0.877 234 E CA -0.727 55.710 56.400 0.061 0.000 0.759 234 E CB 1.241 31.013 29.700 0.120 0.000 1.182 234 E HN -0.085 nan 8.360 nan 0.000 0.418 235 F N 0.170 119.979 119.950 -0.236 0.000 3.122 235 F HA 0.523 5.050 4.527 -0.001 0.000 0.325 235 F C -1.406 174.285 175.800 -0.181 0.000 1.162 235 F CA -1.081 56.837 58.000 -0.136 0.000 0.876 235 F CB 0.786 39.730 39.000 -0.092 0.000 1.429 235 F HN 0.293 nan 8.300 nan 0.000 0.484 236 E N 0.243 120.412 120.200 -0.053 0.000 2.312 236 E HA 0.583 4.933 4.350 -0.001 0.000 0.267 236 E C -1.592 174.994 176.600 -0.024 0.000 0.894 236 E CA -1.120 55.186 56.400 -0.157 0.000 0.773 236 E CB 2.962 32.572 29.700 -0.151 0.000 1.241 236 E HN 0.587 nan 8.360 nan 0.000 0.432 237 Q N 1.137 120.877 119.800 -0.100 0.000 2.458 237 Q HA 0.575 4.914 4.340 -0.001 0.000 0.282 237 Q C -0.915 174.944 176.000 -0.234 0.000 1.106 237 Q CA -0.834 54.921 55.803 -0.079 0.000 0.814 237 Q CB 2.669 31.404 28.738 -0.005 0.000 1.425 237 Q HN 0.389 nan 8.270 nan 0.000 0.437 238 M N 1.795 121.183 119.600 -0.354 0.000 2.022 238 M HA 0.422 4.902 4.480 -0.001 0.000 0.298 238 M C -1.111 174.967 176.300 -0.369 0.000 0.909 238 M CA -0.210 54.608 55.300 -0.804 0.000 0.914 238 M CB 1.334 32.915 32.600 -1.698 0.000 1.486 238 M HN 0.443 nan 8.290 nan 0.000 0.415 239 E N 3.138 123.274 120.200 -0.107 0.000 2.244 239 E HA 0.782 5.131 4.350 -0.001 0.000 0.266 239 E C -1.079 175.594 176.600 0.121 0.000 0.914 239 E CA -0.858 55.570 56.400 0.047 0.000 0.794 239 E CB 3.254 32.947 29.700 -0.012 0.000 1.210 239 E HN 0.560 nan 8.360 nan 0.000 0.414 240 I N 1.382 121.938 120.570 -0.024 0.000 2.647 240 I HA 0.254 4.423 4.170 -0.001 0.000 0.295 240 I C -0.819 175.127 176.117 -0.285 0.000 1.078 240 I CA -0.820 60.367 61.300 -0.189 0.000 1.048 240 I CB 2.101 39.847 38.000 -0.423 0.000 1.239 240 I HN 0.297 nan 8.210 nan 0.000 0.421 241 E N 5.240 125.236 120.200 -0.341 0.000 2.267 241 E HA 0.209 4.559 4.350 -0.001 0.000 0.248 241 E C -1.537 174.575 176.600 -0.814 0.000 0.899 241 E CA -0.567 55.530 56.400 -0.505 0.000 0.764 241 E CB 1.930 31.363 29.700 -0.445 0.000 1.227 241 E HN 0.369 nan 8.360 nan 0.000 0.421 242 Y N 3.211 123.013 120.300 -0.831 0.000 2.454 242 Y HA 0.253 4.803 4.550 -0.001 0.000 0.345 242 Y C -0.657 174.775 175.900 -0.780 0.000 0.970 242 Y CA -0.794 56.857 58.100 -0.748 0.000 1.204 242 Y CB 0.138 38.269 38.460 -0.549 0.000 1.122 242 Y HN 0.271 nan 8.280 nan 0.000 0.514 243 F N 5.042 124.599 119.950 -0.656 0.000 2.467 243 F HA 0.442 4.969 4.527 -0.001 0.000 0.362 243 F C -0.073 175.452 175.800 -0.458 0.000 1.090 243 F CA -0.373 57.329 58.000 -0.498 0.000 1.202 243 F CB 0.336 38.977 39.000 -0.598 0.000 1.113 243 F HN 0.086 nan 8.300 nan 0.000 0.541 244 V N 3.488 123.401 119.914 -0.002 0.000 2.962 244 V HA 0.434 4.553 4.120 -0.001 0.000 0.313 244 V C -0.242 175.984 176.094 0.220 0.000 1.099 244 V CA -1.389 60.965 62.300 0.091 0.000 0.971 244 V CB 2.310 34.264 31.823 0.218 0.000 1.028 244 V HN 0.706 nan 8.190 nan 0.000 0.430 245 R N 3.805 124.438 120.500 0.222 0.000 2.401 245 R HA 0.164 4.503 4.340 -0.001 0.000 0.299 245 R C -1.736 174.536 176.300 -0.046 0.000 1.064 245 R CA -0.925 55.283 56.100 0.180 0.000 1.000 245 R CB 0.996 31.372 30.300 0.127 0.000 0.973 245 R HN 0.413 nan 8.270 nan 0.000 0.438 246 P HA -0.259 nan 4.420 nan 0.000 0.226 246 P C 0.905 177.903 177.300 -0.503 0.000 1.154 246 P CA 2.336 64.986 63.100 -0.750 0.000 0.901 246 P CB 0.038 31.380 31.700 -0.597 0.000 0.788 247 G N -0.478 108.170 108.800 -0.253 0.000 2.404 247 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.215 247 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.215 247 G C 1.153 176.050 174.900 -0.005 0.000 1.174 247 G CA 0.514 45.541 45.100 -0.121 0.000 0.780 247 G HN 0.346 nan 8.290 nan 0.000 0.537 248 E N 1.354 121.607 120.200 0.089 0.000 2.511 248 E HA -0.023 4.327 4.350 -0.001 0.000 0.196 248 E C 1.804 178.632 176.600 0.380 0.000 1.066 248 E CA 0.439 56.980 56.400 0.234 0.000 0.871 248 E CB -0.012 29.903 29.700 0.358 0.000 0.863 248 E HN 0.695 nan 8.360 nan 0.000 0.520 249 D N 2.176 122.760 120.400 0.306 0.000 2.133 249 D HA -0.284 4.355 4.640 -0.001 0.000 0.192 249 D C 1.334 177.867 176.300 0.389 0.000 1.001 249 D CA 1.308 55.553 54.000 0.407 0.000 0.844 249 D CB -0.200 40.874 40.800 0.457 0.000 0.944 249 D HN 0.317 nan 8.370 nan 0.000 0.447 250 E N -0.329 120.037 120.200 0.276 0.000 2.153 250 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 250 E C 2.155 178.890 176.600 0.225 0.000 0.988 250 E CA 0.819 57.350 56.400 0.218 0.000 0.811 250 E CB -0.494 29.287 29.700 0.134 0.000 0.746 250 E HN 0.488 nan 8.360 nan 0.000 0.466 251 Y N 0.466 120.813 120.300 0.078 0.000 2.109 251 Y HA -0.209 4.341 4.550 -0.001 0.000 0.285 251 Y C 1.837 177.724 175.900 -0.020 0.000 1.131 251 Y CA 1.412 59.470 58.100 -0.070 0.000 1.121 251 Y CB -0.806 37.482 38.460 -0.286 0.000 0.987 251 Y HN -0.021 nan 8.280 nan 0.000 0.495 252 W N 0.106 121.363 121.300 -0.072 0.000 2.325 252 W HA -0.279 4.380 4.660 -0.001 0.000 0.299 252 W C 2.876 179.450 176.519 0.091 0.000 1.215 252 W CA 1.743 59.030 57.345 -0.096 0.000 1.244 252 W CB -0.652 28.938 29.460 0.216 0.000 1.140 252 W HN 0.284 nan 8.180 nan 0.000 0.523 253 H N 1.394 120.643 119.070 0.297 0.000 2.319 253 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 253 H C 2.253 177.664 175.328 0.138 0.000 1.092 253 H CA 2.342 58.533 56.048 0.238 0.000 1.302 253 H CB -0.192 29.680 29.762 0.183 0.000 1.373 253 H HN 0.239 nan 8.280 nan 0.000 0.497 254 R N -0.468 120.182 120.500 0.249 0.000 2.148 254 R HA -0.142 4.197 4.340 -0.001 0.000 0.223 254 R C 2.264 178.551 176.300 -0.020 0.000 1.088 254 R CA 1.305 57.487 56.100 0.137 0.000 0.985 254 R CB -1.012 29.339 30.300 0.085 0.000 0.880 254 R HN 0.322 nan 8.270 nan 0.000 0.451 255 Y N 0.375 120.503 120.300 -0.286 0.000 2.114 255 Y HA -0.175 4.375 4.550 -0.001 0.000 0.284 255 Y C 1.468 177.167 175.900 -0.336 0.000 1.143 255 Y CA 1.516 59.351 58.100 -0.441 0.000 1.135 255 Y CB -0.658 37.330 38.460 -0.788 0.000 0.980 255 Y HN 0.093 nan 8.280 nan 0.000 0.499 256 W N -0.246 120.820 121.300 -0.390 0.000 2.363 256 W HA -0.179 4.481 4.660 -0.001 0.000 0.296 256 W C 2.467 178.805 176.519 -0.302 0.000 1.212 256 W CA 1.872 58.952 57.345 -0.442 0.000 1.260 256 W CB -0.458 28.845 29.460 -0.262 0.000 1.131 256 W HN -0.099 nan 8.180 nan 0.000 0.530 257 V N 0.256 120.178 119.914 0.013 0.000 2.295 257 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 257 V C 1.857 177.962 176.094 0.018 0.000 1.049 257 V CA 2.147 64.478 62.300 0.052 0.000 1.024 257 V CB -0.966 30.917 31.823 0.100 0.000 0.648 257 V HN 0.202 nan 8.190 nan 0.000 0.447 258 E N -0.181 119.975 120.200 -0.073 0.000 2.077 258 E HA -0.266 4.083 4.350 -0.001 0.000 0.193 258 E C 2.235 178.783 176.600 -0.087 0.000 0.989 258 E CA 1.331 57.690 56.400 -0.068 0.000 0.800 258 E CB -0.120 29.516 29.700 -0.108 0.000 0.746 258 E HN 0.593 nan 8.360 nan 0.000 0.452 259 E N 1.315 121.362 120.200 -0.255 0.000 2.023 259 E HA -0.186 4.163 4.350 -0.001 0.000 0.196 259 E C 2.004 178.598 176.600 -0.010 0.000 1.003 259 E CA 1.411 57.649 56.400 -0.270 0.000 0.809 259 E CB 0.036 29.310 29.700 -0.711 0.000 0.755 259 E HN 0.019 nan 8.360 nan 0.000 0.449 260 R N 0.169 120.725 120.500 0.092 0.000 2.081 260 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 260 R C 2.345 178.893 176.300 0.412 0.000 1.131 260 R CA 1.004 57.250 56.100 0.245 0.000 0.960 260 R CB -1.104 29.373 30.300 0.295 0.000 0.856 260 R HN 0.318 nan 8.270 nan 0.000 0.436 261 L N 1.834 123.251 121.223 0.323 0.000 1.989 261 L HA -0.210 4.130 4.340 -0.001 0.000 0.211 261 L C 2.361 179.405 176.870 0.290 0.000 1.071 261 L CA 1.870 56.904 54.840 0.323 0.000 0.749 261 L CB -0.695 41.473 42.059 0.181 0.000 0.890 261 L HN 0.179 nan 8.230 nan 0.000 0.431 262 K N -1.058 119.455 120.400 0.190 0.000 2.032 262 K HA -0.274 4.046 4.320 -0.001 0.000 0.209 262 K C 2.128 178.842 176.600 0.189 0.000 1.048 262 K CA 1.977 58.351 56.287 0.145 0.000 0.927 262 K CB -0.531 32.013 32.500 0.074 0.000 0.712 262 K HN 0.414 nan 8.250 nan 0.000 0.441 263 W N 0.693 122.003 121.300 0.018 0.000 2.317 263 W HA -0.237 4.423 4.660 -0.001 0.000 0.318 263 W C 1.718 178.246 176.519 0.015 0.000 1.227 263 W CA 2.065 59.376 57.345 -0.055 0.000 1.269 263 W CB -0.947 28.388 29.460 -0.209 0.000 1.155 263 W HN 0.179 nan 8.180 nan 0.000 0.484 264 W N 0.412 121.821 121.300 0.182 0.000 2.325 264 W HA -0.279 4.380 4.660 -0.001 0.000 0.299 264 W C 2.574 179.016 176.519 -0.129 0.000 1.215 264 W CA 1.851 59.175 57.345 -0.035 0.000 1.244 264 W CB -0.771 28.778 29.460 0.148 0.000 1.140 264 W HN 0.060 nan 8.180 nan 0.000 0.523 265 Q N -0.173 119.735 119.800 0.180 0.000 2.172 265 Q HA -0.157 4.183 4.340 -0.001 0.000 0.200 265 Q C 1.894 177.896 176.000 0.003 0.000 0.964 265 Q CA 1.236 57.095 55.803 0.094 0.000 0.855 265 Q CB -0.341 28.454 28.738 0.095 0.000 0.918 265 Q HN 0.442 nan 8.270 nan 0.000 0.444 266 E N 0.327 120.486 120.200 -0.068 0.000 2.153 266 E HA -0.144 4.205 4.350 -0.001 0.000 0.194 266 E C 1.741 178.267 176.600 -0.124 0.000 0.988 266 E CA 0.740 57.092 56.400 -0.081 0.000 0.811 266 E CB 0.021 29.667 29.700 -0.089 0.000 0.746 266 E HN 0.329 nan 8.360 nan 0.000 0.466 267 M N -0.919 118.495 119.600 -0.310 0.000 2.549 267 M HA 0.004 4.484 4.480 -0.001 0.000 0.260 267 M C 1.539 177.793 176.300 -0.077 0.000 1.076 267 M CA 1.192 56.326 55.300 -0.276 0.000 1.090 267 M CB -0.105 32.158 32.600 -0.562 0.000 1.418 267 M HN 0.357 nan 8.290 nan 0.000 0.486 268 G N 0.047 108.828 108.800 -0.032 0.000 2.205 268 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.180 268 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.180 268 G C 0.048 174.973 174.900 0.042 0.000 1.004 268 G CA -0.508 44.597 45.100 0.008 0.000 0.670 268 G HN 0.373 nan 8.290 nan 0.000 0.496 269 L N 2.209 123.474 121.223 0.070 0.000 2.349 269 L HA 0.508 4.848 4.340 -0.001 0.000 0.275 269 L C 0.736 177.672 176.870 0.111 0.000 1.115 269 L CA -0.497 54.410 54.840 0.112 0.000 0.820 269 L CB 1.412 43.547 42.059 0.127 0.000 1.135 269 L HN 0.128 nan 8.230 nan 0.000 0.445 270 S N 1.643 117.406 115.700 0.107 0.000 2.549 270 S HA 0.089 4.559 4.470 -0.001 0.000 0.279 270 S C 0.959 175.587 174.600 0.047 0.000 1.321 270 S CA -0.619 57.617 58.200 0.060 0.000 1.054 270 S CB 1.432 64.651 63.200 0.033 0.000 0.899 270 S HN 0.530 nan 8.310 nan 0.000 0.497 271 R N 2.223 122.744 120.500 0.036 0.000 2.127 271 R HA -0.127 4.212 4.340 -0.001 0.000 0.238 271 R C 1.339 177.636 176.300 -0.006 0.000 1.134 271 R CA 1.696 57.813 56.100 0.028 0.000 0.975 271 R CB -0.484 29.833 30.300 0.028 0.000 0.865 271 R HN 0.602 nan 8.270 nan 0.000 0.447 272 E N 0.054 120.240 120.200 -0.023 0.000 2.209 272 E HA -0.107 4.243 4.350 -0.001 0.000 0.196 272 E C 0.863 177.398 176.600 -0.108 0.000 0.993 272 E CA 1.241 57.608 56.400 -0.054 0.000 0.819 272 E CB -0.141 29.529 29.700 -0.050 0.000 0.745 272 E HN 0.421 nan 8.360 nan 0.000 0.477 273 N N -0.314 118.301 118.700 -0.141 0.000 2.280 273 N HA 0.085 4.825 4.740 -0.001 0.000 0.192 273 N C -0.185 175.143 175.510 -0.302 0.000 1.109 273 N CA 0.129 52.987 53.050 -0.320 0.000 0.855 273 N CB 0.732 38.924 38.487 -0.492 0.000 0.974 273 N HN 0.155 nan 8.380 nan 0.000 0.482 274 L N 0.823 121.977 121.223 -0.116 0.000 2.322 274 L HA 0.483 4.822 4.340 -0.001 0.000 0.279 274 L C -0.381 176.460 176.870 -0.049 0.000 1.036 274 L CA -0.708 54.099 54.840 -0.055 0.000 0.807 274 L CB 2.168 44.242 42.059 0.024 0.000 1.226 274 L HN -0.288 nan 8.230 nan 0.000 0.433 275 V N 3.412 123.306 119.914 -0.033 0.000 2.445 275 V HA 0.263 4.382 4.120 -0.001 0.000 0.283 275 V C -2.409 173.719 176.094 0.057 0.000 1.014 275 V CA -1.343 60.957 62.300 -0.000 0.000 0.852 275 V CB 1.689 33.493 31.823 -0.030 0.000 1.021 275 V HN 0.575 nan 8.190 nan 0.000 0.435 276 P HA 0.185 nan 4.420 nan 0.000 0.273 276 P C -1.039 176.342 177.300 0.136 0.000 1.428 276 P CA -0.048 63.114 63.100 0.103 0.000 0.995 276 P CB -0.123 31.625 31.700 0.080 0.000 1.286 277 Y N 2.973 123.288 120.300 0.026 0.000 2.350 277 Y HA 0.285 4.834 4.550 -0.001 0.000 0.340 277 Y C 0.404 176.323 175.900 0.032 0.000 1.006 277 Y CA -0.564 57.548 58.100 0.019 0.000 1.166 277 Y CB 1.083 39.548 38.460 0.008 0.000 1.168 277 Y HN 0.253 nan 8.280 nan 0.000 0.502 278 Q N 5.720 125.228 119.800 -0.487 0.000 2.322 278 Q HA 0.225 4.565 4.340 -0.001 0.000 0.256 278 Q C -0.806 174.741 176.000 -0.754 0.000 0.960 278 Q CA -0.558 54.997 55.803 -0.413 0.000 0.934 278 Q CB 0.686 29.271 28.738 -0.255 0.000 1.200 278 Q HN 0.734 nan 8.270 nan 0.000 0.435 279 Q N 4.978 124.515 119.800 -0.439 0.000 2.330 279 Q HA 0.155 4.495 4.340 -0.001 0.000 0.279 279 Q C -2.011 173.858 176.000 -0.220 0.000 1.024 279 Q CA -1.344 54.284 55.803 -0.292 0.000 0.900 279 Q CB 0.531 29.256 28.738 -0.021 0.000 1.221 279 Q HN 0.513 nan 8.270 nan 0.000 0.396 280 P HA 0.142 nan 4.420 nan 0.000 0.282 280 P C -2.379 174.892 177.300 -0.049 0.000 1.249 280 P CA -1.813 61.236 63.100 -0.085 0.000 0.806 280 P CB 0.843 32.524 31.700 -0.032 0.000 0.984 281 P HA -0.221 nan 4.420 nan 0.000 0.220 281 P C 0.951 178.228 177.300 -0.038 0.000 1.144 281 P CA 1.581 64.653 63.100 -0.046 0.000 0.808 281 P CB 0.045 31.721 31.700 -0.040 0.000 0.763 282 E N -1.411 118.776 120.200 -0.022 0.000 2.076 282 E HA -0.062 4.288 4.350 -0.001 0.000 0.190 282 E C 2.092 178.683 176.600 -0.014 0.000 0.979 282 E CA 1.170 57.561 56.400 -0.014 0.000 0.807 282 E CB -0.722 28.978 29.700 0.000 0.000 0.761 282 E HN 0.175 nan 8.360 nan 0.000 0.454 283 S N 0.510 116.211 115.700 0.002 0.000 2.371 283 S HA -0.010 4.460 4.470 -0.001 0.000 0.224 283 S C 0.931 175.510 174.600 -0.033 0.000 1.029 283 S CA 0.194 58.400 58.200 0.010 0.000 0.978 283 S CB -0.095 63.149 63.200 0.072 0.000 0.833 283 S HN 0.064 nan 8.310 nan 0.000 0.466 284 S N 2.388 118.053 115.700 -0.059 0.000 2.673 284 S HA 0.291 4.761 4.470 -0.001 0.000 0.308 284 S C 0.393 174.875 174.600 -0.198 0.000 1.246 284 S CA -0.364 57.765 58.200 -0.119 0.000 1.077 284 S CB 0.085 63.213 63.200 -0.119 0.000 0.814 284 S HN 0.549 nan 8.310 nan 0.000 0.503 285 A N 2.798 125.432 122.820 -0.311 0.000 2.466 285 A HA 0.245 4.565 4.320 -0.001 0.000 0.238 285 A C 1.246 178.459 177.584 -0.618 0.000 1.074 285 A CA 0.328 52.083 52.037 -0.471 0.000 0.774 285 A CB -0.168 18.427 19.000 -0.676 0.000 1.015 285 A HN 1.154 nan 8.150 nan 0.000 0.498 286 H N 0.751 119.523 119.070 -0.495 0.000 2.297 286 H HA -0.343 4.213 4.556 -0.001 0.000 0.289 286 H C 1.159 176.257 175.328 -0.382 0.000 1.105 286 H CA 2.914 58.737 56.048 -0.375 0.000 1.219 286 H CB -0.929 28.684 29.762 -0.248 0.000 1.351 286 H HN 0.876 nan 8.280 nan 0.000 0.481 287 Y N 0.039 119.800 120.300 -0.897 0.000 2.583 287 Y HA 0.503 5.052 4.550 -0.001 0.000 0.293 287 Y C 1.093 176.812 175.900 -0.301 0.000 1.157 287 Y CA -0.585 57.181 58.100 -0.558 0.000 1.315 287 Y CB -0.687 37.272 38.460 -0.835 0.000 1.021 287 Y HN 0.468 nan 8.280 nan 0.000 0.536 288 A N 2.229 124.721 122.820 -0.546 0.000 2.415 288 A HA 0.207 4.527 4.320 -0.001 0.000 0.309 288 A C 1.387 178.899 177.584 -0.121 0.000 1.356 288 A CA -0.579 51.321 52.037 -0.229 0.000 0.998 288 A CB 0.028 18.860 19.000 -0.280 0.000 1.145 288 A HN 0.507 nan 8.150 nan 0.000 0.545 289 K N 1.657 122.034 120.400 -0.039 0.000 2.442 289 K HA 0.210 4.530 4.320 -0.001 0.000 0.198 289 K C 0.296 176.864 176.600 -0.052 0.000 1.042 289 K CA 1.208 57.484 56.287 -0.019 0.000 0.958 289 K CB -0.127 32.400 32.500 0.045 0.000 0.766 289 K HN 1.026 nan 8.250 nan 0.000 0.474 290 A N -0.561 122.219 122.820 -0.066 0.000 2.574 290 A HA 0.374 4.693 4.320 -0.001 0.000 0.298 290 A C -1.052 176.507 177.584 -0.041 0.000 0.987 290 A CA -0.410 51.545 52.037 -0.135 0.000 0.678 290 A CB 1.059 19.867 19.000 -0.320 0.000 1.296 290 A HN 0.071 nan 8.150 nan 0.000 0.420 291 T N -0.395 114.153 114.554 -0.011 0.000 3.047 291 T HA 0.600 4.950 4.350 -0.001 0.000 0.340 291 T C -1.758 173.012 174.700 0.117 0.000 1.421 291 T CA -0.173 62.017 62.100 0.151 0.000 1.090 291 T CB 1.194 70.138 68.868 0.125 0.000 1.292 291 T HN 1.708 nan 8.240 nan 0.000 0.480 292 V N 3.829 123.864 119.914 0.202 0.000 2.604 292 V HA 0.603 4.723 4.120 -0.001 0.000 0.305 292 V C -0.887 175.308 176.094 0.168 0.000 1.043 292 V CA -0.774 61.617 62.300 0.153 0.000 0.888 292 V CB 2.044 33.974 31.823 0.179 0.000 0.995 292 V HN 0.953 nan 8.190 nan 0.000 0.429 293 D N 3.518 124.031 120.400 0.188 0.000 2.185 293 D HA 0.581 5.221 4.640 -0.001 0.000 0.247 293 D C -0.468 175.928 176.300 0.159 0.000 1.027 293 D CA -0.146 53.964 54.000 0.183 0.000 0.861 293 D CB 2.389 43.312 40.800 0.207 0.000 1.202 293 D HN 0.331 nan 8.370 nan 0.000 0.453 294 I N 2.580 123.221 120.570 0.119 0.000 2.330 294 I HA 0.262 4.431 4.170 -0.001 0.000 0.289 294 I C -0.213 175.917 176.117 0.021 0.000 1.001 294 I CA -0.574 60.769 61.300 0.072 0.000 1.193 294 I CB 0.772 38.807 38.000 0.059 0.000 1.345 294 I HN 0.067 nan 8.210 nan 0.000 0.461 295 L N 6.050 127.279 121.223 0.010 0.000 2.334 295 L HA 0.496 4.836 4.340 -0.001 0.000 0.272 295 L C -0.946 175.892 176.870 -0.054 0.000 1.020 295 L CA -1.004 53.827 54.840 -0.014 0.000 0.812 295 L CB 1.581 43.618 42.059 -0.036 0.000 1.264 295 L HN 0.425 nan 8.230 nan 0.000 0.439 296 Y N 0.925 121.094 120.300 -0.219 0.000 2.393 296 Y HA 0.376 4.925 4.550 -0.001 0.000 0.341 296 Y C 0.118 175.782 175.900 -0.394 0.000 0.988 296 Y CA -0.944 56.925 58.100 -0.385 0.000 1.078 296 Y CB 1.541 39.611 38.460 -0.650 0.000 1.203 296 Y HN 0.453 nan 8.280 nan 0.000 0.453 297 R N 5.373 125.259 120.500 -1.024 0.000 2.878 297 R HA 0.199 4.539 4.340 -0.001 0.000 0.239 297 R C -1.311 174.575 176.300 -0.691 0.000 1.515 297 R CA 0.069 55.738 56.100 -0.718 0.000 1.210 297 R CB -0.672 29.253 30.300 -0.625 0.000 1.209 297 R HN 0.452 nan 8.270 nan 0.000 0.610 298 F N 3.300 123.114 119.950 -0.225 0.000 2.378 298 F HA 0.262 4.789 4.527 -0.001 0.000 0.319 298 F C -0.901 174.842 175.800 -0.095 0.000 1.155 298 F CA -2.252 55.740 58.000 -0.012 0.000 1.157 298 F CB 0.654 39.691 39.000 0.062 0.000 1.252 298 F HN 0.370 nan 8.300 nan 0.000 0.550 299 P HA -0.196 nan 4.420 nan 0.000 0.216 299 P C 0.929 178.268 177.300 0.064 0.000 1.153 299 P CA 2.007 65.167 63.100 0.100 0.000 0.858 299 P CB -0.266 31.485 31.700 0.086 0.000 0.789 300 H N -2.897 116.155 119.070 -0.029 0.000 2.551 300 H HA 0.429 4.985 4.556 -0.001 0.000 0.266 300 H C 0.848 176.119 175.328 -0.095 0.000 0.977 300 H CA 0.265 56.261 56.048 -0.086 0.000 1.163 300 H CB -0.166 29.510 29.762 -0.144 0.000 1.381 300 H HN 0.144 nan 8.280 nan 0.000 0.581 301 G N -0.682 107.796 108.800 -0.536 0.000 2.369 301 G HA2 0.021 3.980 3.960 -0.001 0.000 0.295 301 G HA3 0.021 3.980 3.960 -0.001 0.000 0.295 301 G C -1.285 173.373 174.900 -0.404 0.000 1.298 301 G CA -0.515 44.321 45.100 -0.441 0.000 0.940 301 G HN 0.195 nan 8.290 nan 0.000 0.536 302 S N -0.334 115.202 115.700 -0.273 0.000 2.505 302 S HA 0.604 5.073 4.470 -0.001 0.000 0.276 302 S C 0.118 174.641 174.600 -0.128 0.000 1.274 302 S CA -0.024 58.066 58.200 -0.184 0.000 1.053 302 S CB 0.439 63.538 63.200 -0.168 0.000 0.919 302 S HN 0.565 nan 8.310 nan 0.000 0.490 303 L N 2.581 123.833 121.223 0.048 0.000 2.370 303 L HA 0.438 4.777 4.340 -0.001 0.000 0.266 303 L C 0.183 177.160 176.870 0.180 0.000 1.002 303 L CA -0.629 54.276 54.840 0.109 0.000 0.818 303 L CB 1.870 43.958 42.059 0.048 0.000 1.325 303 L HN 0.565 nan 8.230 nan 0.000 0.418 304 E N 2.490 122.768 120.200 0.130 0.000 2.366 304 E HA 0.057 4.407 4.350 -0.001 0.000 0.266 304 E C 0.023 176.707 176.600 0.141 0.000 1.015 304 E CA 0.016 56.482 56.400 0.111 0.000 0.906 304 E CB 0.850 30.604 29.700 0.089 0.000 0.979 304 E HN 0.592 nan 8.360 nan 0.000 0.443 305 L N 3.377 124.640 121.223 0.067 0.000 2.185 305 L HA 0.209 4.549 4.340 -0.001 0.000 0.198 305 L C 1.016 177.936 176.870 0.083 0.000 1.079 305 L CA 0.565 55.399 54.840 -0.011 0.000 0.780 305 L CB 0.207 42.059 42.059 -0.344 0.000 0.955 305 L HN 0.629 nan 8.230 nan 0.000 0.462 306 E N -1.385 118.881 120.200 0.110 0.000 2.393 306 E HA 0.510 4.860 4.350 -0.001 0.000 0.273 306 E C -1.215 175.491 176.600 0.178 0.000 0.918 306 E CA -0.648 55.884 56.400 0.221 0.000 0.773 306 E CB 2.450 32.400 29.700 0.417 0.000 1.275 306 E HN 0.052 nan 8.360 nan 0.000 0.451 307 G N 2.003 110.905 108.800 0.171 0.000 2.707 307 G HA2 0.551 4.511 3.960 -0.001 0.000 0.299 307 G HA3 0.551 4.511 3.960 -0.001 0.000 0.299 307 G C -1.345 173.630 174.900 0.124 0.000 1.442 307 G CA -0.530 44.659 45.100 0.148 0.000 1.009 307 G HN 0.316 nan 8.290 nan 0.000 0.515 308 I N 2.583 123.220 120.570 0.112 0.000 2.388 308 I HA 0.537 4.707 4.170 -0.001 0.000 0.281 308 I C 0.772 176.935 176.117 0.077 0.000 1.046 308 I CA -0.329 60.986 61.300 0.025 0.000 1.187 308 I CB 1.263 39.235 38.000 -0.046 0.000 1.351 308 I HN 0.585 nan 8.210 nan 0.000 0.472 309 A N 4.876 127.758 122.820 0.103 0.000 2.263 309 A HA 0.891 5.211 4.320 -0.001 0.000 0.318 309 A C -0.372 177.363 177.584 0.252 0.000 1.111 309 A CA -0.458 51.713 52.037 0.222 0.000 0.901 309 A CB 1.041 20.144 19.000 0.171 0.000 1.280 309 A HN 0.590 nan 8.150 nan 0.000 0.503 310 Q N -0.521 119.465 119.800 0.310 0.000 2.337 310 Q HA 0.498 4.838 4.340 -0.001 0.000 0.260 310 Q C -0.929 175.179 176.000 0.180 0.000 0.982 310 Q CA -0.110 55.881 55.803 0.314 0.000 0.734 310 Q CB 1.114 30.134 28.738 0.469 0.000 1.272 310 Q HN 0.580 nan 8.270 nan 0.000 0.461 311 R N 2.495 123.082 120.500 0.145 0.000 2.466 311 R HA 0.196 4.535 4.340 -0.001 0.000 0.279 311 R C 0.368 176.651 176.300 -0.028 0.000 0.976 311 R CA 0.574 56.765 56.100 0.150 0.000 1.081 311 R CB -0.056 30.317 30.300 0.121 0.000 1.215 311 R HN 1.059 nan 8.270 nan 0.000 0.546 312 T N 0.043 114.469 114.554 -0.213 0.000 11.382 312 T HA -0.308 4.042 4.350 -0.001 0.000 0.352 312 T C 0.476 174.791 174.700 -0.643 0.000 1.491 312 T CA 1.663 63.220 62.100 -0.905 0.000 1.964 312 T CB -0.921 67.451 68.868 -0.826 0.000 2.276 312 T HN 0.469 nan 8.240 nan 0.000 0.335 313 D N 0.551 120.619 120.400 -0.554 0.000 2.615 313 D HA 0.379 5.018 4.640 -0.001 0.000 0.236 313 D C 0.919 177.128 176.300 -0.152 0.000 1.233 313 D CA -0.306 53.595 54.000 -0.166 0.000 0.829 313 D CB -0.410 40.439 40.800 0.081 0.000 1.024 313 D HN 0.500 nan 8.370 nan 0.000 0.490 314 F N 1.764 121.511 119.950 -0.338 0.000 2.113 314 F HA -0.100 4.426 4.527 -0.001 0.000 0.297 314 F C 1.463 176.979 175.800 -0.474 0.000 1.103 314 F CA 1.416 59.172 58.000 -0.407 0.000 1.248 314 F CB 0.102 38.698 39.000 -0.674 0.000 0.999 314 F HN -0.140 nan 8.300 nan 0.000 0.475 315 D N 0.763 120.684 120.400 -0.798 0.000 2.077 315 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 315 D C 2.542 178.422 176.300 -0.700 0.000 0.986 315 D CA 1.560 54.937 54.000 -1.039 0.000 0.829 315 D CB -0.739 39.077 40.800 -1.641 0.000 0.983 315 D HN 0.310 nan 8.370 nan 0.000 0.453 316 L N 1.150 122.069 121.223 -0.505 0.000 2.079 316 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 316 L C 2.646 179.361 176.870 -0.258 0.000 1.081 316 L CA 1.364 56.025 54.840 -0.298 0.000 0.752 316 L CB -0.867 40.999 42.059 -0.321 0.000 0.896 316 L HN 0.098 nan 8.230 nan 0.000 0.433 317 G N -0.596 108.019 108.800 -0.308 0.000 2.480 317 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.216 317 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.216 317 G C 1.640 176.335 174.900 -0.342 0.000 1.200 317 G CA 0.955 45.902 45.100 -0.255 0.000 0.782 317 G HN 0.382 nan 8.290 nan 0.000 0.554 318 S N -0.087 115.259 115.700 -0.590 0.000 2.440 318 S HA -0.093 4.377 4.470 -0.001 0.000 0.238 318 S C 1.844 176.062 174.600 -0.637 0.000 1.010 318 S CA 0.976 58.777 58.200 -0.665 0.000 0.972 318 S CB -0.287 62.303 63.200 -1.016 0.000 0.774 318 S HN 0.537 nan 8.310 nan 0.000 0.501 319 H N -0.292 118.594 119.070 -0.306 0.000 2.648 319 H HA 0.249 4.804 4.556 -0.001 0.000 0.265 319 H C 0.951 176.178 175.328 -0.168 0.000 0.961 319 H CA 0.274 56.200 56.048 -0.203 0.000 1.185 319 H CB 0.088 29.793 29.762 -0.095 0.000 1.449 319 H HN 0.224 nan 8.280 nan 0.000 0.523 320 T N 0.984 115.490 114.554 -0.079 0.000 2.882 320 T HA 0.168 4.518 4.350 -0.001 0.000 0.287 320 T C 0.300 174.945 174.700 -0.093 0.000 1.014 320 T CA -0.489 61.575 62.100 -0.060 0.000 1.049 320 T CB 1.366 70.204 68.868 -0.050 0.000 1.001 320 T HN 0.096 nan 8.240 nan 0.000 0.525 321 K N 1.502 121.862 120.400 -0.068 0.000 2.087 321 K HA 0.167 4.486 4.320 -0.001 0.000 0.255 321 K C -0.389 176.157 176.600 -0.091 0.000 0.988 321 K CA -0.316 55.923 56.287 -0.081 0.000 0.915 321 K CB 0.443 32.904 32.500 -0.065 0.000 1.043 321 K HN 0.794 nan 8.250 nan 0.000 0.457 322 D N 2.139 122.483 120.400 -0.094 0.000 2.800 322 D HA -0.183 4.457 4.640 -0.001 0.000 0.232 322 D C 0.827 177.083 176.300 -0.073 0.000 1.137 322 D CA 0.782 54.725 54.000 -0.095 0.000 0.718 322 D CB -0.841 39.878 40.800 -0.135 0.000 1.084 322 D HN 0.640 nan 8.370 nan 0.000 0.432 323 Q N 0.135 119.893 119.800 -0.071 0.000 2.062 323 Q HA -0.236 4.104 4.340 -0.001 0.000 0.209 323 Q C 2.042 178.027 176.000 -0.025 0.000 0.996 323 Q CA 2.004 57.774 55.803 -0.056 0.000 0.859 323 Q CB -0.107 28.585 28.738 -0.076 0.000 0.920 323 Q HN 0.552 nan 8.270 nan 0.000 0.415 324 E N 0.113 120.298 120.200 -0.024 0.000 2.482 324 E HA -0.028 4.322 4.350 -0.001 0.000 0.196 324 E C 1.311 177.912 176.600 0.003 0.000 1.047 324 E CA 0.964 57.361 56.400 -0.005 0.000 0.869 324 E CB 0.042 29.737 29.700 -0.008 0.000 0.836 324 E HN 0.318 nan 8.360 nan 0.000 0.520 325 A N 0.966 123.780 122.820 -0.009 0.000 2.030 325 A HA 0.222 4.542 4.320 -0.001 0.000 0.215 325 A C 1.251 178.858 177.584 0.038 0.000 1.164 325 A CA 0.037 52.072 52.037 -0.003 0.000 0.697 325 A CB -0.086 18.887 19.000 -0.046 0.000 0.827 325 A HN 0.198 nan 8.150 nan 0.000 0.457 326 L N 0.351 121.601 121.223 0.045 0.000 2.264 326 L HA 0.490 4.829 4.340 -0.001 0.000 0.289 326 L C 0.826 177.760 176.870 0.105 0.000 1.044 326 L CA -0.554 54.351 54.840 0.107 0.000 0.807 326 L CB 1.427 43.547 42.059 0.103 0.000 1.192 326 L HN 0.195 nan 8.230 nan 0.000 0.425 327 G N 5.386 114.265 108.800 0.131 0.000 2.734 327 G HA2 0.188 4.148 3.960 -0.001 0.000 0.287 327 G HA3 0.188 4.148 3.960 -0.001 0.000 0.287 327 G C 0.321 175.300 174.900 0.131 0.000 0.728 327 G CA -0.444 44.724 45.100 0.114 0.000 1.999 327 G HN 0.352 nan 8.290 nan 0.000 0.535 328 I N 2.694 123.327 120.570 0.104 0.000 2.533 328 I HA 0.045 4.214 4.170 -0.001 0.000 0.284 328 I C 1.818 178.004 176.117 0.115 0.000 1.109 328 I CA 0.078 61.441 61.300 0.106 0.000 1.412 328 I CB 0.669 38.702 38.000 0.054 0.000 1.396 328 I HN 0.462 nan 8.210 nan 0.000 0.543 329 T N 2.843 117.487 114.554 0.150 0.000 2.976 329 T HA 0.171 4.521 4.350 -0.001 0.000 0.257 329 T C 0.909 175.682 174.700 0.121 0.000 1.051 329 T CA 0.338 62.526 62.100 0.146 0.000 1.141 329 T CB 0.155 69.152 68.868 0.216 0.000 0.881 329 T HN 0.623 nan 8.240 nan 0.000 0.461 330 A N 2.288 125.182 122.820 0.123 0.000 2.322 330 A HA 0.626 4.946 4.320 -0.001 0.000 0.269 330 A C 0.364 178.077 177.584 0.216 0.000 1.094 330 A CA -0.974 51.177 52.037 0.190 0.000 0.807 330 A CB 0.201 19.349 19.000 0.247 0.000 1.047 330 A HN 0.745 nan 8.150 nan 0.000 0.487 331 R N 0.376 121.023 120.500 0.246 0.000 2.370 331 R HA 0.419 4.759 4.340 -0.001 0.000 0.309 331 R C -0.379 176.077 176.300 0.260 0.000 1.059 331 R CA 0.127 56.322 56.100 0.158 0.000 0.981 331 R CB -0.192 30.110 30.300 0.004 0.000 0.972 331 R HN 0.718 nan 8.270 nan 0.000 0.437 332 V N 1.109 121.115 119.914 0.152 0.000 3.046 332 V HA 0.575 4.694 4.120 -0.001 0.000 0.316 332 V C 0.023 176.142 176.094 0.041 0.000 1.104 332 V CA -1.491 60.873 62.300 0.106 0.000 1.006 332 V CB 1.574 33.368 31.823 -0.048 0.000 1.058 332 V HN 0.677 nan 8.190 nan 0.000 0.440 333 L N 1.098 122.324 121.223 0.005 0.000 2.418 333 L HA 0.567 4.906 4.340 -0.001 0.000 0.265 333 L C 0.546 177.399 176.870 -0.029 0.000 1.143 333 L CA -0.639 54.216 54.840 0.025 0.000 0.809 333 L CB 0.756 42.866 42.059 0.085 0.000 1.124 333 L HN 0.696 nan 8.230 nan 0.000 0.456 334 R N 2.211 122.721 120.500 0.017 0.000 2.449 334 R HA 0.028 4.367 4.340 -0.001 0.000 0.296 334 R C -0.304 175.963 176.300 -0.054 0.000 1.047 334 R CA 0.244 56.333 56.100 -0.019 0.000 1.018 334 R CB -0.060 30.251 30.300 0.019 0.000 0.962 334 R HN 0.452 nan 8.270 nan 0.000 0.428 335 N N 3.303 121.875 118.700 -0.212 0.000 2.546 335 N HA 0.058 4.798 4.740 -0.001 0.000 0.238 335 N C -0.737 174.645 175.510 -0.213 0.000 0.984 335 N CA -0.107 52.679 53.050 -0.440 0.000 0.935 335 N CB 1.021 39.126 38.487 -0.636 0.000 1.122 335 N HN 0.603 nan 8.380 nan 0.000 0.510 336 E N 1.149 121.279 120.200 -0.117 0.000 2.437 336 E HA 0.062 4.412 4.350 -0.001 0.000 0.189 336 E C 0.046 176.377 176.600 -0.448 0.000 1.054 336 E CA 0.284 56.526 56.400 -0.263 0.000 0.874 336 E CB 0.380 29.902 29.700 -0.297 0.000 1.011 336 E HN 0.641 nan 8.360 nan 0.000 0.474 337 H N -1.768 117.358 119.070 0.093 0.000 2.657 337 H HA 0.180 4.736 4.556 -0.001 0.000 0.262 337 H C 0.669 176.034 175.328 0.061 0.000 0.965 337 H CA -0.022 56.097 56.048 0.119 0.000 1.184 337 H CB 0.516 30.425 29.762 0.245 0.000 1.443 337 H HN -0.090 nan 8.280 nan 0.000 0.462 338 S N 1.354 117.123 115.700 0.115 0.000 2.563 338 S HA -0.065 4.405 4.470 -0.001 0.000 0.294 338 S C 1.458 176.080 174.600 0.036 0.000 1.279 338 S CA 0.534 58.774 58.200 0.066 0.000 1.069 338 S CB 0.313 63.518 63.200 0.008 0.000 0.828 338 S HN 0.581 nan 8.310 nan 0.000 0.497 339 T N 2.333 116.914 114.554 0.045 0.000 3.081 339 T HA 0.260 4.609 4.350 -0.001 0.000 0.250 339 T C 0.433 175.139 174.700 0.010 0.000 1.100 339 T CA 0.116 62.232 62.100 0.027 0.000 1.038 339 T CB -0.034 68.857 68.868 0.038 0.000 0.962 339 T HN 0.684 nan 8.240 nan 0.000 0.516 340 Q N 0.495 120.304 119.800 0.014 0.000 2.458 340 Q HA 0.513 4.852 4.340 -0.001 0.000 0.282 340 Q C -0.954 175.049 176.000 0.004 0.000 1.106 340 Q CA -1.101 54.709 55.803 0.011 0.000 0.814 340 Q CB 2.484 31.241 28.738 0.032 0.000 1.425 340 Q HN 0.174 nan 8.270 nan 0.000 0.437 341 R N 1.939 122.439 120.500 -0.000 0.000 2.215 341 R HA 0.303 4.642 4.340 -0.001 0.000 0.336 341 R C -0.976 175.372 176.300 0.081 0.000 0.996 341 R CA -0.271 55.825 56.100 -0.006 0.000 0.847 341 R CB 0.217 30.464 30.300 -0.089 0.000 1.127 341 R HN 0.601 nan 8.270 nan 0.000 0.465 342 L N 5.098 126.377 121.223 0.095 0.000 2.423 342 L HA 0.395 4.734 4.340 -0.001 0.000 0.249 342 L C -0.043 176.908 176.870 0.136 0.000 1.276 342 L CA -0.299 54.654 54.840 0.188 0.000 1.199 342 L CB 0.261 42.385 42.059 0.108 0.000 1.407 342 L HN 0.693 nan 8.230 nan 0.000 0.410 343 A N 0.840 123.816 122.820 0.260 0.000 2.564 343 A HA 0.717 5.036 4.320 -0.001 0.000 0.288 343 A C -2.037 175.755 177.584 0.347 0.000 1.164 343 A CA -0.472 51.704 52.037 0.232 0.000 0.712 343 A CB 1.679 20.832 19.000 0.256 0.000 1.303 343 A HN 0.257 nan 8.150 nan 0.000 0.418 344 Y N 0.408 120.635 120.300 -0.121 0.000 2.468 344 Y HA 0.706 5.255 4.550 -0.001 0.000 0.342 344 Y C 0.068 175.601 175.900 -0.612 0.000 1.021 344 Y CA -0.716 57.181 58.100 -0.337 0.000 1.079 344 Y CB 1.552 39.691 38.460 -0.536 0.000 1.226 344 Y HN 0.925 nan 8.280 nan 0.000 0.460 345 R N 1.857 121.606 120.500 -1.252 0.000 2.808 345 R HA 0.634 4.974 4.340 -0.001 0.000 0.272 345 R C -1.622 174.069 176.300 -1.016 0.000 0.995 345 R CA -0.678 54.684 56.100 -1.231 0.000 0.917 345 R CB 1.415 30.459 30.300 -2.094 0.000 1.217 345 R HN 0.553 nan 8.270 nan 0.000 0.471 346 D N 0.203 120.251 120.400 -0.588 0.000 2.945 346 D HA -0.058 4.582 4.640 -0.001 0.000 0.237 346 D C -2.281 173.974 176.300 -0.075 0.000 1.025 346 D CA 0.112 53.920 54.000 -0.320 0.000 0.848 346 D CB -0.088 40.511 40.800 -0.335 0.000 1.010 346 D HN 0.611 nan 8.370 nan 0.000 0.428 347 P HA 0.191 nan 4.420 nan 0.000 0.214 347 P C 0.501 177.828 177.300 0.045 0.000 1.826 347 P CA 0.547 63.720 63.100 0.122 0.000 0.977 347 P CB 0.511 32.288 31.700 0.128 0.000 1.930 348 E N -0.797 119.415 120.200 0.019 0.000 4.756 348 E HA -0.238 4.111 4.350 -0.001 0.000 0.242 348 E C 0.590 177.177 176.600 -0.021 0.000 0.834 348 E CA 1.813 58.214 56.400 0.002 0.000 2.024 348 E CB -1.545 28.163 29.700 0.014 0.000 1.768 348 E HN 0.463 nan 8.360 nan 0.000 0.481 349 T N -3.319 111.221 114.554 -0.024 0.000 3.685 349 T HA 0.551 4.900 4.350 -0.001 0.000 0.215 349 T C 1.266 175.920 174.700 -0.077 0.000 0.797 349 T CA 0.601 62.682 62.100 -0.033 0.000 1.962 349 T CB 0.644 69.505 68.868 -0.011 0.000 2.541 349 T HN 0.500 nan 8.240 nan 0.000 0.359 350 G N -0.130 108.619 108.800 -0.085 0.000 4.956 350 G HA2 0.336 4.295 3.960 -0.001 0.000 0.263 350 G HA3 0.336 4.295 3.960 -0.001 0.000 0.263 350 G C -0.219 174.568 174.900 -0.188 0.000 0.958 350 G CA -0.471 44.522 45.100 -0.179 0.000 0.749 350 G HN 0.636 nan 8.290 nan 0.000 0.356 351 K N 1.012 121.369 120.400 -0.071 0.000 2.350 351 K HA 0.287 4.607 4.320 -0.001 0.000 0.279 351 K C -0.297 176.330 176.600 0.045 0.000 1.027 351 K CA -0.679 55.644 56.287 0.060 0.000 0.969 351 K CB 0.292 32.863 32.500 0.117 0.000 0.954 351 K HN 0.086 nan 8.250 nan 0.000 0.474 352 W N 6.165 127.544 121.300 0.133 0.000 2.381 352 W HA 0.399 5.059 4.660 -0.001 0.000 0.329 352 W C -0.425 176.254 176.519 0.268 0.000 1.157 352 W CA -0.338 57.067 57.345 0.099 0.000 1.240 352 W CB 0.838 30.319 29.460 0.035 0.000 1.199 352 W HN 0.542 nan 8.180 nan 0.000 0.579 353 F N 0.124 120.256 119.950 0.302 0.000 2.725 353 F HA 0.500 5.026 4.527 -0.001 0.000 0.309 353 F C -1.864 174.076 175.800 0.235 0.000 1.132 353 F CA -1.399 56.740 58.000 0.232 0.000 0.957 353 F CB -0.013 39.090 39.000 0.171 0.000 1.286 353 F HN -0.134 nan 8.300 nan 0.000 0.440 354 V N 3.405 123.554 119.914 0.392 0.000 2.406 354 V HA 0.412 4.532 4.120 -0.001 0.000 0.272 354 V C -2.050 174.279 176.094 0.392 0.000 1.043 354 V CA -1.682 60.751 62.300 0.221 0.000 0.915 354 V CB 1.009 32.907 31.823 0.125 0.000 0.988 354 V HN 0.621 nan 8.190 nan 0.000 0.466 355 P HA 0.151 nan 4.420 nan 0.000 0.272 355 P C -0.930 176.615 177.300 0.407 0.000 1.230 355 P CA -0.160 63.160 63.100 0.367 0.000 0.788 355 P CB 0.358 32.150 31.700 0.154 0.000 0.949 356 Y N 0.021 120.422 120.300 0.167 0.000 2.307 356 Y HA 0.410 4.959 4.550 -0.001 0.000 0.324 356 Y C 0.559 176.510 175.900 0.084 0.000 1.238 356 Y CA -1.019 57.156 58.100 0.125 0.000 1.280 356 Y CB 0.895 39.449 38.460 0.157 0.000 1.248 356 Y HN 0.051 nan 8.280 nan 0.000 0.508 357 V N 4.363 124.358 119.914 0.136 0.000 2.540 357 V HA 0.602 4.722 4.120 -0.001 0.000 0.302 357 V C -1.105 175.020 176.094 0.051 0.000 1.035 357 V CA -0.783 61.523 62.300 0.011 0.000 0.873 357 V CB 1.373 33.163 31.823 -0.056 0.000 0.992 357 V HN 0.500 nan 8.190 nan 0.000 0.428 358 I N 4.900 125.478 120.570 0.015 0.000 2.392 358 I HA 0.587 4.756 4.170 -0.001 0.000 0.295 358 I C 0.133 176.161 176.117 -0.149 0.000 0.985 358 I CA -0.029 61.280 61.300 0.014 0.000 1.221 358 I CB 1.503 39.552 38.000 0.083 0.000 1.366 358 I HN 0.915 nan 8.210 nan 0.000 0.467 359 E N 8.129 128.260 120.200 -0.115 0.000 2.460 359 E HA 0.416 4.766 4.350 -0.001 0.000 0.249 359 E C -2.739 173.791 176.600 -0.115 0.000 0.962 359 E CA -1.679 54.644 56.400 -0.129 0.000 0.787 359 E CB 2.101 31.811 29.700 0.016 0.000 1.341 359 E HN 0.206 nan 8.360 nan 0.000 0.407 360 P HA 0.133 nan 4.420 nan 0.000 0.287 360 P C -1.176 176.130 177.300 0.009 0.000 1.281 360 P CA -0.252 62.792 63.100 -0.095 0.000 0.781 360 P CB 1.336 32.912 31.700 -0.206 0.000 0.903 361 S N 2.568 118.320 115.700 0.087 0.000 2.733 361 S HA 0.772 5.242 4.470 -0.001 0.000 0.294 361 S C -0.932 173.759 174.600 0.152 0.000 1.149 361 S CA -0.484 57.777 58.200 0.101 0.000 1.034 361 S CB 0.298 63.556 63.200 0.098 0.000 1.015 361 S HN 0.407 nan 8.310 nan 0.000 0.486 362 A N 3.217 126.120 122.820 0.139 0.000 2.354 362 A HA 0.916 5.235 4.320 -0.001 0.000 0.321 362 A C 0.266 177.927 177.584 0.127 0.000 1.125 362 A CA -0.607 51.560 52.037 0.216 0.000 0.799 362 A CB 1.292 20.523 19.000 0.385 0.000 1.293 362 A HN 1.127 nan 8.150 nan 0.000 0.452 363 G N -0.027 108.876 108.800 0.172 0.000 2.384 363 G HA2 0.466 4.426 3.960 -0.001 0.000 0.316 363 G HA3 0.466 4.426 3.960 -0.001 0.000 0.316 363 G C 0.595 175.573 174.900 0.130 0.000 1.160 363 G CA -0.193 44.988 45.100 0.135 0.000 0.936 363 G HN 0.664 nan 8.290 nan 0.000 0.455 364 V N 3.094 123.048 119.914 0.066 0.000 2.252 364 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 364 V C 2.511 178.651 176.094 0.077 0.000 1.056 364 V CA 2.627 64.954 62.300 0.044 0.000 1.022 364 V CB -0.570 31.220 31.823 -0.054 0.000 0.641 364 V HN 0.704 nan 8.190 nan 0.000 0.445 365 D N -0.299 120.135 120.400 0.057 0.000 2.097 365 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 365 D C 2.347 178.627 176.300 -0.033 0.000 0.989 365 D CA 0.994 55.014 54.000 0.033 0.000 0.827 365 D CB -0.309 40.483 40.800 -0.013 0.000 0.966 365 D HN 0.288 nan 8.370 nan 0.000 0.456 366 R N 0.626 121.110 120.500 -0.026 0.000 2.083 366 R HA -0.079 4.260 4.340 -0.001 0.000 0.237 366 R C 2.487 178.869 176.300 0.136 0.000 1.137 366 R CA 1.479 57.597 56.100 0.031 0.000 0.951 366 R CB -1.246 29.125 30.300 0.118 0.000 0.851 366 R HN 0.342 nan 8.270 nan 0.000 0.434 367 G N 0.861 109.763 108.800 0.171 0.000 2.446 367 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.217 367 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.217 367 G C 1.620 176.636 174.900 0.195 0.000 1.168 367 G CA 1.021 46.280 45.100 0.265 0.000 0.771 367 G HN 0.170 nan 8.290 nan 0.000 0.551 368 V N 0.797 120.809 119.914 0.163 0.000 2.287 368 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 368 V C 2.814 178.964 176.094 0.094 0.000 1.053 368 V CA 1.550 63.928 62.300 0.131 0.000 1.027 368 V CB -0.504 31.410 31.823 0.151 0.000 0.646 368 V HN 0.338 nan 8.190 nan 0.000 0.447 369 L N -0.315 120.960 121.223 0.086 0.000 2.046 369 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 369 L C 2.696 179.735 176.870 0.282 0.000 1.077 369 L CA 1.621 56.548 54.840 0.144 0.000 0.747 369 L CB -0.630 41.452 42.059 0.037 0.000 0.896 369 L HN 0.398 nan 8.230 nan 0.000 0.432 370 A N 0.083 123.020 122.820 0.195 0.000 1.892 370 A HA -0.249 4.071 4.320 -0.001 0.000 0.218 370 A C 2.146 179.552 177.584 -0.297 0.000 1.188 370 A CA 1.741 53.545 52.037 -0.388 0.000 0.631 370 A CB -0.832 17.674 19.000 -0.823 0.000 0.822 370 A HN 0.420 nan 8.150 nan 0.000 0.447 371 L N -0.849 120.314 121.223 -0.099 0.000 2.083 371 L HA -0.181 4.159 4.340 -0.001 0.000 0.209 371 L C 2.584 179.466 176.870 0.020 0.000 1.083 371 L CA 1.001 55.828 54.840 -0.021 0.000 0.752 371 L CB -0.431 41.657 42.059 0.047 0.000 0.899 371 L HN 0.386 nan 8.230 nan 0.000 0.433 372 L N -0.910 120.335 121.223 0.035 0.000 2.044 372 L HA -0.155 4.185 4.340 -0.001 0.000 0.205 372 L C 2.888 179.841 176.870 0.138 0.000 1.075 372 L CA 1.055 55.916 54.840 0.035 0.000 0.747 372 L CB -0.700 41.343 42.059 -0.028 0.000 0.903 372 L HN 0.227 nan 8.230 nan 0.000 0.435 373 A N 0.244 123.171 122.820 0.179 0.000 1.873 373 A HA -0.322 3.997 4.320 -0.001 0.000 0.218 373 A C 2.165 179.879 177.584 0.217 0.000 1.193 373 A CA 2.306 54.487 52.037 0.239 0.000 0.629 373 A CB -0.688 18.561 19.000 0.415 0.000 0.826 373 A HN 0.432 nan 8.150 nan 0.000 0.447 374 E N -0.075 120.234 120.200 0.182 0.000 2.085 374 E HA -0.091 4.258 4.350 -0.001 0.000 0.194 374 E C 1.999 178.682 176.600 0.139 0.000 0.994 374 E CA 1.781 58.286 56.400 0.174 0.000 0.801 374 E CB -0.446 29.335 29.700 0.136 0.000 0.743 374 E HN 0.497 nan 8.360 nan 0.000 0.453 375 A N 0.145 123.035 122.820 0.117 0.000 1.930 375 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 375 A C 0.889 178.544 177.584 0.117 0.000 1.175 375 A CA 0.374 52.462 52.037 0.085 0.000 0.627 375 A CB -0.728 18.299 19.000 0.044 0.000 0.815 375 A HN 0.394 nan 8.150 nan 0.000 0.443 376 F N 2.656 122.610 119.950 0.007 0.000 2.593 376 F HA 0.308 4.834 4.527 -0.001 0.000 0.393 376 F C 0.606 176.413 175.800 0.012 0.000 1.037 376 F CA 1.069 59.072 58.000 0.005 0.000 1.195 376 F CB 0.154 39.160 39.000 0.010 0.000 1.034 376 F HN 0.228 nan 8.300 nan 0.000 0.552 377 T N 4.991 119.592 114.554 0.078 0.000 2.982 377 T HA 0.582 4.932 4.350 -0.001 0.000 0.321 377 T C -0.963 173.752 174.700 0.026 0.000 1.229 377 T CA -1.320 60.873 62.100 0.155 0.000 1.044 377 T CB 1.441 70.349 68.868 0.066 0.000 1.184 377 T HN 0.657 nan 8.240 nan 0.000 0.477 378 R N 1.920 122.493 120.500 0.122 0.000 2.338 378 R HA 0.636 4.975 4.340 -0.001 0.000 0.317 378 R C -0.469 175.853 176.300 0.037 0.000 0.968 378 R CA -0.791 55.350 56.100 0.068 0.000 0.849 378 R CB 1.776 32.157 30.300 0.134 0.000 1.128 378 R HN 0.663 nan 8.270 nan 0.000 0.448 379 E N 1.738 121.943 120.200 0.008 0.000 2.227 379 E HA 0.117 4.467 4.350 -0.001 0.000 0.268 379 E C -1.066 175.538 176.600 0.006 0.000 0.907 379 E CA -0.714 55.690 56.400 0.005 0.000 0.786 379 E CB 2.538 32.233 29.700 -0.009 0.000 1.191 379 E HN 0.454 nan 8.360 nan 0.000 0.411 380 E N 3.454 123.659 120.200 0.008 0.000 2.200 380 E HA 0.248 4.597 4.350 -0.001 0.000 0.283 380 E C -0.978 175.624 176.600 0.003 0.000 1.015 380 E CA -0.368 56.036 56.400 0.008 0.000 0.819 380 E CB 0.666 30.372 29.700 0.009 0.000 1.081 380 E HN 0.347 nan 8.360 nan 0.000 0.397 381 L N 6.352 127.577 121.223 0.003 0.000 2.360 381 L HA 0.331 4.670 4.340 -0.001 0.000 0.271 381 L C -1.263 175.609 176.870 0.003 0.000 1.057 381 L CA -1.974 52.867 54.840 0.000 0.000 0.803 381 L CB 1.142 43.201 42.059 0.000 0.000 1.207 381 L HN 0.579 nan 8.230 nan 0.000 0.445 382 P HA -0.204 nan 4.420 nan 0.000 0.217 382 P C 0.668 177.972 177.300 0.005 0.000 1.148 382 P CA 1.495 64.597 63.100 0.003 0.000 0.834 382 P CB -0.133 31.568 31.700 0.002 0.000 0.783 383 N N -0.963 117.741 118.700 0.007 0.000 2.457 383 N HA -0.038 4.701 4.740 -0.001 0.000 0.180 383 N C 1.534 177.049 175.510 0.009 0.000 1.050 383 N CA 1.580 54.635 53.050 0.008 0.000 0.906 383 N CB -0.446 38.048 38.487 0.011 0.000 0.968 383 N HN 0.301 nan 8.380 nan 0.000 0.445 384 G N -0.353 108.452 108.800 0.008 0.000 2.481 384 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.200 384 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.200 384 G C -0.124 174.782 174.900 0.010 0.000 1.012 384 G CA -0.138 44.968 45.100 0.009 0.000 0.676 384 G HN 0.412 nan 8.290 nan 0.000 0.488 385 E N 1.259 121.466 120.200 0.010 0.000 2.322 385 E HA 0.584 4.933 4.350 -0.001 0.000 0.257 385 E C 0.653 177.260 176.600 0.011 0.000 1.155 385 E CA 0.015 56.422 56.400 0.012 0.000 0.936 385 E CB 0.634 30.342 29.700 0.013 0.000 1.130 385 E HN 0.762 nan 8.360 nan 0.000 0.465 386 E N -0.151 120.056 120.200 0.012 0.000 2.390 386 E HA 0.696 5.046 4.350 -0.001 0.000 0.249 386 E C -0.604 175.999 176.600 0.005 0.000 0.981 386 E CA -1.149 55.257 56.400 0.010 0.000 0.860 386 E CB 1.393 31.104 29.700 0.018 0.000 1.278 386 E HN 0.436 nan 8.360 nan 0.000 0.416 387 R N -0.408 120.090 120.500 -0.005 0.000 2.663 387 R HA 0.498 4.837 4.340 -0.001 0.000 0.267 387 R C -1.507 174.762 176.300 -0.051 0.000 1.038 387 R CA -0.800 55.288 56.100 -0.021 0.000 0.886 387 R CB 0.811 31.099 30.300 -0.021 0.000 1.249 387 R HN 0.554 nan 8.270 nan 0.000 0.463 388 I N 2.425 122.941 120.570 -0.090 0.000 2.359 388 I HA 0.448 4.617 4.170 -0.001 0.000 0.294 388 I C -0.596 175.400 176.117 -0.203 0.000 0.987 388 I CA -1.318 59.857 61.300 -0.209 0.000 1.225 388 I CB 2.057 39.887 38.000 -0.283 0.000 1.366 388 I HN 0.339 nan 8.210 nan 0.000 0.466 389 V N 6.931 126.702 119.914 -0.239 0.000 2.482 389 V HA 0.323 4.442 4.120 -0.001 0.000 0.295 389 V C -0.096 175.887 176.094 -0.185 0.000 1.026 389 V CA -0.604 61.599 62.300 -0.163 0.000 0.856 389 V CB 1.956 33.719 31.823 -0.101 0.000 1.001 389 V HN 0.527 nan 8.190 nan 0.000 0.424 390 L N 5.007 126.146 121.223 -0.140 0.000 2.342 390 L HA 0.349 4.688 4.340 -0.001 0.000 0.285 390 L C 0.756 177.597 176.870 -0.048 0.000 1.095 390 L CA -0.114 54.668 54.840 -0.097 0.000 0.843 390 L CB 0.794 42.825 42.059 -0.047 0.000 1.201 390 L HN 0.673 nan 8.230 nan 0.000 0.445 391 K N 5.896 126.275 120.400 -0.033 0.000 2.502 391 K HA 0.289 4.608 4.320 -0.001 0.000 0.244 391 K C -0.305 176.287 176.600 -0.012 0.000 1.249 391 K CA -0.190 56.080 56.287 -0.027 0.000 1.193 391 K CB 0.068 32.557 32.500 -0.017 0.000 1.674 391 K HN 0.527 nan 8.250 nan 0.000 0.302 392 L N 1.300 122.518 121.223 -0.010 0.000 2.418 392 L HA 0.185 4.525 4.340 -0.001 0.000 0.265 392 L C 0.787 177.646 176.870 -0.019 0.000 1.143 392 L CA -0.410 54.432 54.840 0.004 0.000 0.809 392 L CB 0.610 42.688 42.059 0.031 0.000 1.124 392 L HN 0.257 nan 8.230 nan 0.000 0.456 393 K N 3.234 123.623 120.400 -0.019 0.000 2.447 393 K HA 0.032 4.352 4.320 -0.001 0.000 0.281 393 K C -1.720 174.831 176.600 -0.082 0.000 1.031 393 K CA -1.152 55.100 56.287 -0.057 0.000 1.019 393 K CB 1.058 33.525 32.500 -0.055 0.000 0.918 393 K HN 0.217 nan 8.250 nan 0.000 0.476 394 P HA -0.230 nan 4.420 nan 0.000 0.217 394 P C 0.501 177.718 177.300 -0.139 0.000 1.162 394 P CA 1.578 64.615 63.100 -0.105 0.000 0.901 394 P CB 0.170 31.816 31.700 -0.089 0.000 0.793 395 Q N -1.261 118.340 119.800 -0.332 0.000 2.368 395 Q HA -0.078 4.262 4.340 -0.001 0.000 0.210 395 Q C 1.888 177.842 176.000 -0.078 0.000 0.982 395 Q CA 1.037 56.564 55.803 -0.460 0.000 0.884 395 Q CB -0.691 27.137 28.738 -1.517 0.000 0.933 395 Q HN 0.325 nan 8.270 nan 0.000 0.460 396 L N -0.895 120.322 121.223 -0.011 0.000 2.590 396 L HA 0.325 4.664 4.340 -0.001 0.000 0.227 396 L C 0.574 177.507 176.870 0.105 0.000 1.099 396 L CA -0.468 54.440 54.840 0.113 0.000 0.872 396 L CB -0.137 41.997 42.059 0.125 0.000 1.088 396 L HN 0.016 nan 8.230 nan 0.000 0.479 397 A N 1.793 124.655 122.820 0.069 0.000 2.565 397 A HA 0.085 4.405 4.320 -0.001 0.000 0.237 397 A C -1.119 176.533 177.584 0.113 0.000 1.053 397 A CA -0.757 51.336 52.037 0.092 0.000 0.755 397 A CB -0.253 18.784 19.000 0.061 0.000 0.980 397 A HN 0.043 nan 8.150 nan 0.000 0.506 398 P HA -0.086 nan 4.420 nan 0.000 0.218 398 P C 0.127 177.479 177.300 0.086 0.000 1.148 398 P CA 1.359 64.523 63.100 0.107 0.000 0.822 398 P CB 0.041 31.791 31.700 0.082 0.000 0.784 399 I N -1.562 119.067 120.570 0.098 0.000 2.533 399 I HA 0.243 4.412 4.170 -0.001 0.000 0.290 399 I C 0.969 177.140 176.117 0.091 0.000 1.056 399 I CA -0.857 60.501 61.300 0.096 0.000 1.057 399 I CB 2.507 40.581 38.000 0.124 0.000 1.240 399 I HN -0.399 nan 8.210 nan 0.000 0.423 400 K N 3.147 123.600 120.400 0.089 0.000 2.078 400 K HA 0.235 4.555 4.320 -0.001 0.000 0.203 400 K C -0.079 176.604 176.600 0.139 0.000 1.043 400 K CA 1.052 57.406 56.287 0.111 0.000 0.960 400 K CB 0.279 32.844 32.500 0.108 0.000 0.761 400 K HN 0.388 nan 8.250 nan 0.000 0.448 401 V N 0.109 120.081 119.914 0.097 0.000 2.789 401 V HA 0.700 4.819 4.120 -0.001 0.000 0.311 401 V C -1.218 174.877 176.094 0.001 0.000 1.073 401 V CA -1.422 60.927 62.300 0.082 0.000 0.921 401 V CB 1.799 33.667 31.823 0.075 0.000 1.009 401 V HN 0.140 nan 8.190 nan 0.000 0.426 402 A N 3.319 126.092 122.820 -0.078 0.000 2.318 402 A HA 0.848 5.168 4.320 -0.001 0.000 0.317 402 A C -0.888 176.652 177.584 -0.074 0.000 1.159 402 A CA -0.554 51.383 52.037 -0.166 0.000 0.799 402 A CB 1.498 20.160 19.000 -0.563 0.000 1.194 402 A HN 0.714 nan 8.150 nan 0.000 0.479 403 V N 4.328 124.230 119.914 -0.020 0.000 2.347 403 V HA 0.430 4.549 4.120 -0.001 0.000 0.280 403 V C -0.323 175.760 176.094 -0.019 0.000 1.021 403 V CA -0.050 62.266 62.300 0.025 0.000 0.847 403 V CB 0.694 32.579 31.823 0.104 0.000 0.990 403 V HN 0.706 nan 8.190 nan 0.000 0.444 404 I N 7.159 127.704 120.570 -0.042 0.000 2.498 404 I HA 0.488 4.657 4.170 -0.001 0.000 0.290 404 I C -2.588 173.482 176.117 -0.078 0.000 1.032 404 I CA -2.161 59.073 61.300 -0.110 0.000 1.073 404 I CB 2.947 40.864 38.000 -0.138 0.000 1.251 404 I HN 0.385 nan 8.210 nan 0.000 0.426 405 P HA 0.133 nan 4.420 nan 0.000 0.290 405 P C 0.345 177.583 177.300 -0.104 0.000 1.276 405 P CA -0.524 62.538 63.100 -0.063 0.000 0.808 405 P CB 2.242 33.935 31.700 -0.012 0.000 0.966 406 L N 4.769 125.923 121.223 -0.114 0.000 1.994 406 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 406 L C 0.703 177.519 176.870 -0.090 0.000 1.071 406 L CA 2.031 56.809 54.840 -0.103 0.000 0.745 406 L CB -0.587 41.423 42.059 -0.081 0.000 0.892 406 L HN 0.277 nan 8.230 nan 0.000 0.431 407 V N -3.401 116.444 119.914 -0.116 0.000 2.513 407 V HA 0.447 4.567 4.120 -0.001 0.000 0.299 407 V C 0.901 176.953 176.094 -0.069 0.000 1.035 407 V CA -0.938 61.319 62.300 -0.072 0.000 0.889 407 V CB 1.479 33.275 31.823 -0.046 0.000 0.988 407 V HN 0.002 nan 8.190 nan 0.000 0.440 408 K N 2.731 123.110 120.400 -0.036 0.000 2.228 408 K HA -0.015 4.305 4.320 -0.001 0.000 0.202 408 K C 1.887 178.487 176.600 0.000 0.000 1.051 408 K CA 1.486 57.762 56.287 -0.018 0.000 0.960 408 K CB -0.216 32.273 32.500 -0.017 0.000 0.743 408 K HN 0.940 nan 8.250 nan 0.000 0.458 409 N N -0.062 118.639 118.700 0.002 0.000 2.290 409 N HA -0.097 4.643 4.740 -0.001 0.000 0.179 409 N C 0.137 175.653 175.510 0.010 0.000 1.016 409 N CA 0.543 53.601 53.050 0.014 0.000 0.871 409 N CB -0.150 38.353 38.487 0.026 0.000 0.987 409 N HN -0.183 nan 8.380 nan 0.000 0.431 410 R N 2.501 122.992 120.500 -0.015 0.000 2.446 410 R HA 0.092 4.431 4.340 -0.001 0.000 0.325 410 R C -1.309 174.976 176.300 -0.025 0.000 0.997 410 R CA -1.318 54.763 56.100 -0.032 0.000 1.010 410 R CB 0.137 30.352 30.300 -0.142 0.000 0.946 410 R HN 0.304 nan 8.270 nan 0.000 0.422 411 P HA -0.121 nan 4.420 nan 0.000 0.216 411 P C 0.305 177.612 177.300 0.012 0.000 1.153 411 P CA 1.128 64.234 63.100 0.009 0.000 0.848 411 P CB 0.422 32.131 31.700 0.015 0.000 0.787 412 E N -0.189 120.018 120.200 0.012 0.000 2.160 412 E HA -0.119 4.231 4.350 -0.001 0.000 0.195 412 E C 2.204 178.823 176.600 0.032 0.000 0.991 412 E CA 0.929 57.348 56.400 0.030 0.000 0.810 412 E CB -0.815 28.905 29.700 0.034 0.000 0.742 412 E HN 0.299 nan 8.360 nan 0.000 0.466 413 I N 0.629 121.175 120.570 -0.040 0.000 2.193 413 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 413 I C 2.589 178.732 176.117 0.044 0.000 1.084 413 I CA 1.622 62.882 61.300 -0.066 0.000 1.365 413 I CB -0.641 37.234 38.000 -0.209 0.000 1.064 413 I HN 0.264 nan 8.210 nan 0.000 0.410 414 T N -1.661 112.920 114.554 0.046 0.000 2.746 414 T HA -0.246 4.104 4.350 -0.001 0.000 0.267 414 T C 1.793 176.516 174.700 0.038 0.000 1.039 414 T CA 1.382 63.546 62.100 0.106 0.000 1.142 414 T CB -0.451 68.476 68.868 0.099 0.000 0.866 414 T HN 0.336 nan 8.240 nan 0.000 0.444 415 E N -0.254 119.957 120.200 0.018 0.000 2.110 415 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 415 E C 1.942 178.541 176.600 -0.001 0.000 0.988 415 E CA 1.042 57.429 56.400 -0.022 0.000 0.804 415 E CB -0.295 29.400 29.700 -0.008 0.000 0.745 415 E HN 0.725 nan 8.360 nan 0.000 0.458 416 Y N 0.927 121.197 120.300 -0.050 0.000 2.114 416 Y HA -0.203 4.346 4.550 -0.001 0.000 0.284 416 Y C 2.261 178.137 175.900 -0.040 0.000 1.143 416 Y CA 2.002 60.076 58.100 -0.043 0.000 1.135 416 Y CB -0.710 37.727 38.460 -0.038 0.000 0.980 416 Y HN 0.090 nan 8.280 nan 0.000 0.499 417 A N 0.432 123.422 122.820 0.285 0.000 1.892 417 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 417 A C 2.208 179.833 177.584 0.068 0.000 1.188 417 A CA 2.448 54.624 52.037 0.232 0.000 0.631 417 A CB -0.742 18.443 19.000 0.308 0.000 0.822 417 A HN 0.557 nan 8.150 nan 0.000 0.447 418 K N -0.914 119.412 120.400 -0.123 0.000 2.032 418 K HA -0.139 4.180 4.320 -0.001 0.000 0.209 418 K C 2.332 178.833 176.600 -0.165 0.000 1.048 418 K CA 1.671 57.783 56.287 -0.291 0.000 0.927 418 K CB -0.216 32.019 32.500 -0.440 0.000 0.712 418 K HN 0.381 nan 8.250 nan 0.000 0.441 419 R N 0.501 120.899 120.500 -0.170 0.000 2.127 419 R HA -0.149 4.190 4.340 -0.001 0.000 0.238 419 R C 2.299 178.498 176.300 -0.168 0.000 1.134 419 R CA 1.093 57.085 56.100 -0.180 0.000 0.975 419 R CB -0.313 29.843 30.300 -0.241 0.000 0.865 419 R HN 0.124 nan 8.270 nan 0.000 0.447 420 L N 1.491 122.616 121.223 -0.164 0.000 2.027 420 L HA -0.161 4.178 4.340 -0.001 0.000 0.206 420 L C 2.206 179.054 176.870 -0.037 0.000 1.074 420 L CA 1.845 56.623 54.840 -0.103 0.000 0.745 420 L CB -0.489 41.556 42.059 -0.024 0.000 0.898 420 L HN -0.021 nan 8.230 nan 0.000 0.433 421 K N -0.108 120.290 120.400 -0.003 0.000 2.113 421 K HA -0.209 4.111 4.320 -0.001 0.000 0.208 421 K C 1.825 178.426 176.600 0.001 0.000 1.047 421 K CA 1.632 57.934 56.287 0.025 0.000 0.928 421 K CB -0.234 32.309 32.500 0.072 0.000 0.716 421 K HN 0.474 nan 8.250 nan 0.000 0.446 422 A N 1.748 124.551 122.820 -0.028 0.000 1.897 422 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 422 A C 2.250 179.818 177.584 -0.027 0.000 1.181 422 A CA 1.172 53.191 52.037 -0.029 0.000 0.620 422 A CB -0.554 18.418 19.000 -0.048 0.000 0.821 422 A HN 0.359 nan 8.150 nan 0.000 0.443 423 R N -0.117 120.358 120.500 -0.043 0.000 2.091 423 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 423 R C 1.930 178.219 176.300 -0.018 0.000 1.136 423 R CA 1.693 57.770 56.100 -0.038 0.000 0.959 423 R CB -0.441 29.825 30.300 -0.058 0.000 0.856 423 R HN 0.565 nan 8.270 nan 0.000 0.437 424 L N 0.565 121.780 121.223 -0.013 0.000 2.093 424 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 424 L C 2.485 179.363 176.870 0.013 0.000 1.085 424 L CA 0.395 55.234 54.840 -0.001 0.000 0.755 424 L CB -0.486 41.574 42.059 0.001 0.000 0.904 424 L HN 0.224 nan 8.230 nan 0.000 0.435 425 L N 0.719 121.952 121.223 0.015 0.000 2.131 425 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 425 L C 2.598 179.482 176.870 0.024 0.000 1.092 425 L CA 1.899 56.754 54.840 0.025 0.000 0.759 425 L CB -0.882 41.191 42.059 0.023 0.000 0.903 425 L HN 0.153 nan 8.230 nan 0.000 0.435 426 A N -0.775 122.054 122.820 0.014 0.000 2.070 426 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 426 A C 2.210 179.806 177.584 0.021 0.000 1.159 426 A CA 1.581 53.627 52.037 0.014 0.000 0.656 426 A CB -0.805 18.197 19.000 0.004 0.000 0.800 426 A HN 0.526 nan 8.150 nan 0.000 0.453 427 L N -1.168 120.069 121.223 0.023 0.000 2.265 427 L HA 0.003 4.343 4.340 -0.001 0.000 0.215 427 L C 1.775 178.670 176.870 0.043 0.000 1.117 427 L CA 0.714 55.571 54.840 0.030 0.000 0.782 427 L CB -0.593 41.482 42.059 0.027 0.000 0.914 427 L HN 0.586 nan 8.230 nan 0.000 0.441 428 G N 0.129 108.958 108.800 0.048 0.000 2.198 428 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.257 428 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.257 428 G C 0.484 175.433 174.900 0.080 0.000 1.042 428 G CA 0.214 45.352 45.100 0.063 0.000 0.791 428 G HN 0.349 nan 8.290 nan 0.000 0.502 429 L N -0.291 120.975 121.223 0.071 0.000 2.640 429 L HA 0.549 4.889 4.340 -0.001 0.000 0.230 429 L C 1.471 178.390 176.870 0.082 0.000 1.123 429 L CA 0.595 55.480 54.840 0.076 0.000 0.900 429 L CB 0.148 42.239 42.059 0.055 0.000 1.146 429 L HN 1.047 nan 8.230 nan 0.000 0.484 430 G N 0.341 109.192 108.800 0.086 0.000 2.355 430 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.619 430 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.619 430 G C -1.010 173.936 174.900 0.076 0.000 1.337 430 G CA -1.074 44.080 45.100 0.090 0.000 0.993 430 G HN 0.091 nan 8.290 nan 0.000 0.599 431 R N -0.462 120.084 120.500 0.077 0.000 2.502 431 R HA 0.421 4.761 4.340 -0.001 0.000 0.292 431 R C -0.008 176.333 176.300 0.068 0.000 0.998 431 R CA 0.186 56.327 56.100 0.069 0.000 1.056 431 R CB 0.240 30.581 30.300 0.068 0.000 0.939 431 R HN 0.652 nan 8.270 nan 0.000 0.411 432 V N 6.715 126.666 119.914 0.061 0.000 2.513 432 V HA 0.446 4.565 4.120 -0.001 0.000 0.299 432 V C -0.433 175.702 176.094 0.068 0.000 1.035 432 V CA -0.898 61.437 62.300 0.059 0.000 0.889 432 V CB 1.534 33.387 31.823 0.050 0.000 0.988 432 V HN 0.727 nan 8.190 nan 0.000 0.440 433 L N 4.426 125.691 121.223 0.069 0.000 2.385 433 L HA 0.598 4.937 4.340 -0.001 0.000 0.273 433 L C -1.128 175.811 176.870 0.114 0.000 0.990 433 L CA -0.632 54.264 54.840 0.093 0.000 0.821 433 L CB 1.767 43.882 42.059 0.094 0.000 1.279 433 L HN 0.709 nan 8.230 nan 0.000 0.412 434 Y N 3.634 123.947 120.300 0.022 0.000 2.365 434 Y HA 0.462 5.012 4.550 -0.001 0.000 0.340 434 Y C -0.445 175.473 175.900 0.030 0.000 1.016 434 Y CA -0.240 57.870 58.100 0.016 0.000 1.196 434 Y CB 1.022 39.487 38.460 0.009 0.000 1.167 434 Y HN 0.705 nan 8.280 nan 0.000 0.509 435 E N 4.221 124.140 120.200 -0.469 0.000 2.113 435 E HA 0.192 4.542 4.350 -0.001 0.000 0.273 435 E C -0.796 175.442 176.600 -0.604 0.000 0.924 435 E CA -0.499 55.676 56.400 -0.375 0.000 0.764 435 E CB 0.641 30.277 29.700 -0.107 0.000 1.104 435 E HN 0.749 nan 8.360 nan 0.000 0.406 436 D N 1.535 121.656 120.400 -0.466 0.000 2.402 436 D HA 0.074 4.714 4.640 -0.001 0.000 0.216 436 D C -0.218 175.990 176.300 -0.153 0.000 1.128 436 D CA -0.324 53.478 54.000 -0.330 0.000 0.833 436 D CB 0.346 41.038 40.800 -0.181 0.000 0.971 436 D HN 0.217 nan 8.370 nan 0.000 0.503 437 T N 0.715 115.192 114.554 -0.129 0.000 2.930 437 T HA 0.433 4.782 4.350 -0.001 0.000 0.306 437 T C 0.958 175.609 174.700 -0.080 0.000 1.045 437 T CA 0.081 62.132 62.100 -0.082 0.000 1.134 437 T CB 1.045 69.873 68.868 -0.068 0.000 0.961 437 T HN 0.332 nan 8.240 nan 0.000 0.545 438 G N 2.297 111.063 108.800 -0.058 0.000 2.491 438 G HA2 0.324 4.283 3.960 -0.001 0.000 0.238 438 G HA3 0.324 4.283 3.960 -0.001 0.000 0.238 438 G C 0.112 174.977 174.900 -0.058 0.000 1.277 438 G CA -0.323 44.746 45.100 -0.052 0.000 0.851 438 G HN 0.923 nan 8.290 nan 0.000 0.573 439 N N -0.413 118.251 118.700 -0.061 0.000 2.883 439 N HA -0.198 4.541 4.740 -0.001 0.000 0.277 439 N C 0.640 176.084 175.510 -0.111 0.000 1.707 439 N CA 0.491 53.501 53.050 -0.066 0.000 1.494 439 N CB -0.693 37.768 38.487 -0.043 0.000 0.821 439 N HN 0.725 nan 8.380 nan 0.000 0.482 440 I N 3.438 123.920 120.570 -0.147 0.000 2.567 440 I HA 0.056 4.226 4.170 -0.001 0.000 0.257 440 I C 1.916 177.837 176.117 -0.327 0.000 1.184 440 I CA 2.346 63.476 61.300 -0.283 0.000 1.451 440 I CB -0.364 37.477 38.000 -0.265 0.000 1.089 440 I HN 0.634 nan 8.210 nan 0.000 0.441 441 G N 0.227 108.949 108.800 -0.129 0.000 2.395 441 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.214 441 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.214 441 G C 1.721 176.624 174.900 0.006 0.000 1.177 441 G CA 0.487 45.577 45.100 -0.017 0.000 0.794 441 G HN 0.266 nan 8.290 nan 0.000 0.532 442 K N 1.445 121.830 120.400 -0.024 0.000 2.057 442 K HA 0.020 4.340 4.320 -0.001 0.000 0.207 442 K C 2.715 179.312 176.600 -0.005 0.000 1.049 442 K CA 1.446 57.726 56.287 -0.011 0.000 0.931 442 K CB -0.715 31.769 32.500 -0.026 0.000 0.714 442 K HN 0.176 nan 8.250 nan 0.000 0.440 443 A N 0.547 123.342 122.820 -0.042 0.000 1.865 443 A HA -0.198 4.121 4.320 -0.001 0.000 0.217 443 A C 2.130 179.816 177.584 0.170 0.000 1.191 443 A CA 1.615 53.660 52.037 0.012 0.000 0.623 443 A CB -0.990 17.961 19.000 -0.082 0.000 0.826 443 A HN 0.343 nan 8.150 nan 0.000 0.444 444 Y N -0.230 120.115 120.300 0.076 0.000 2.151 444 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 444 Y C 2.588 178.520 175.900 0.054 0.000 1.166 444 Y CA 1.774 59.916 58.100 0.071 0.000 1.163 444 Y CB -0.818 37.662 38.460 0.033 0.000 0.974 444 Y HN 0.336 nan 8.280 nan 0.000 0.511 445 R N 0.968 121.580 120.500 0.187 0.000 2.070 445 R HA -0.139 4.201 4.340 -0.001 0.000 0.233 445 R C 2.395 178.720 176.300 0.041 0.000 1.137 445 R CA 1.788 57.940 56.100 0.087 0.000 0.945 445 R CB -0.770 29.561 30.300 0.053 0.000 0.845 445 R HN 0.245 nan 8.270 nan 0.000 0.430 446 R N -0.630 119.869 120.500 -0.001 0.000 2.103 446 R HA -0.191 4.149 4.340 -0.001 0.000 0.242 446 R C 1.974 178.175 176.300 -0.166 0.000 1.142 446 R CA 1.907 57.943 56.100 -0.107 0.000 0.960 446 R CB -0.440 29.742 30.300 -0.196 0.000 0.858 446 R HN 0.475 nan 8.270 nan 0.000 0.439 447 H N 0.081 119.181 119.070 0.049 0.000 2.363 447 H HA -0.054 4.501 4.556 -0.001 0.000 0.301 447 H C 1.606 176.951 175.328 0.028 0.000 1.074 447 H CA 1.356 57.432 56.048 0.046 0.000 1.354 447 H CB -0.042 29.762 29.762 0.070 0.000 1.397 447 H HN 0.292 nan 8.280 nan 0.000 0.516 448 D N 0.846 121.313 120.400 0.112 0.000 2.144 448 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 448 D C 1.993 178.293 176.300 -0.000 0.000 0.984 448 D CA 0.688 54.706 54.000 0.030 0.000 0.834 448 D CB -0.122 40.676 40.800 -0.004 0.000 0.955 448 D HN 0.513 nan 8.370 nan 0.000 0.465 449 E N 0.179 120.378 120.200 -0.000 0.000 2.153 449 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 449 E C 1.875 178.519 176.600 0.074 0.000 0.988 449 E CA 0.907 57.299 56.400 -0.012 0.000 0.811 449 E CB 0.233 29.931 29.700 -0.003 0.000 0.746 449 E HN 0.273 nan 8.360 nan 0.000 0.466 450 V N -2.826 117.157 119.914 0.115 0.000 3.514 450 V HA 0.398 4.518 4.120 -0.001 0.000 0.301 450 V C 1.099 177.330 176.094 0.228 0.000 1.346 450 V CA 0.352 62.804 62.300 0.253 0.000 1.156 450 V CB -0.218 31.660 31.823 0.091 0.000 1.029 450 V HN 0.236 nan 8.190 nan 0.000 0.428 451 G N 1.499 110.373 108.800 0.123 0.000 2.198 451 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.260 451 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.260 451 G C 0.331 175.268 174.900 0.062 0.000 1.025 451 G CA 0.737 45.880 45.100 0.073 0.000 0.769 451 G HN 1.381 nan 8.290 nan 0.000 0.507 452 T N -0.965 113.651 114.554 0.102 0.000 2.761 452 T HA 0.580 4.929 4.350 -0.001 0.000 0.296 452 T C -0.119 174.550 174.700 -0.053 0.000 0.934 452 T CA -0.909 61.233 62.100 0.070 0.000 1.091 452 T CB 1.990 70.952 68.868 0.157 0.000 0.896 452 T HN 0.078 nan 8.240 nan 0.000 0.515 453 P HA -0.065 nan 4.420 nan 0.000 0.216 453 P C -0.148 176.631 177.300 -0.869 0.000 1.150 453 P CA 1.100 63.899 63.100 -0.502 0.000 0.843 453 P CB -0.013 31.413 31.700 -0.457 0.000 0.787 454 F N -1.020 118.931 119.950 0.003 0.000 2.599 454 F HA 0.637 5.164 4.527 -0.001 0.000 0.311 454 F C -0.301 175.467 175.800 -0.054 0.000 1.076 454 F CA -1.248 56.743 58.000 -0.014 0.000 0.937 454 F CB 1.835 40.839 39.000 0.007 0.000 1.282 454 F HN -0.196 nan 8.300 nan 0.000 0.460 455 A N 1.896 124.813 122.820 0.162 0.000 2.385 455 A HA 0.768 5.088 4.320 -0.001 0.000 0.290 455 A C -1.612 176.032 177.584 0.100 0.000 1.094 455 A CA -0.664 51.428 52.037 0.092 0.000 0.729 455 A CB 0.846 19.946 19.000 0.167 0.000 1.194 455 A HN 0.510 nan 8.150 nan 0.000 0.442 456 V N 1.824 121.766 119.914 0.046 0.000 2.472 456 V HA 0.780 4.900 4.120 -0.001 0.000 0.290 456 V C 0.592 176.703 176.094 0.028 0.000 1.037 456 V CA -0.157 62.153 62.300 0.017 0.000 0.908 456 V CB 1.619 33.431 31.823 -0.017 0.000 0.985 456 V HN 0.978 nan 8.190 nan 0.000 0.454 457 T N 3.357 117.926 114.554 0.025 0.000 2.861 457 T HA 0.692 5.042 4.350 -0.001 0.000 0.287 457 T C -1.076 173.608 174.700 -0.026 0.000 1.003 457 T CA -0.450 61.652 62.100 0.004 0.000 0.977 457 T CB 1.646 70.528 68.868 0.024 0.000 0.996 457 T HN 0.378 nan 8.240 nan 0.000 0.448 458 V N 5.340 125.226 119.914 -0.046 0.000 2.459 458 V HA 0.613 4.732 4.120 -0.001 0.000 0.295 458 V C -0.370 175.641 176.094 -0.138 0.000 1.029 458 V CA -0.576 61.663 62.300 -0.102 0.000 0.874 458 V CB 1.493 33.273 31.823 -0.071 0.000 0.985 458 V HN 1.103 nan 8.190 nan 0.000 0.438 459 D N 2.024 122.324 120.400 -0.165 0.000 2.758 459 D HA 0.295 4.934 4.640 -0.001 0.000 0.279 459 D C 0.493 176.683 176.300 -0.182 0.000 1.111 459 D CA -0.683 53.218 54.000 -0.164 0.000 1.109 459 D CB 0.628 41.403 40.800 -0.042 0.000 1.428 459 D HN 0.203 nan 8.370 nan 0.000 0.586 460 Y N 0.202 120.459 120.300 -0.072 0.000 2.256 460 Y HA -0.125 4.424 4.550 -0.001 0.000 0.288 460 Y C 1.715 177.570 175.900 -0.075 0.000 1.155 460 Y CA 1.672 59.733 58.100 -0.065 0.000 1.203 460 Y CB -0.316 38.121 38.460 -0.039 0.000 0.980 460 Y HN 0.369 nan 8.280 nan 0.000 0.530 461 D N -0.924 119.523 120.400 0.079 0.000 2.123 461 D HA -0.125 4.514 4.640 -0.001 0.000 0.200 461 D C 1.949 178.218 176.300 -0.052 0.000 0.976 461 D CA 1.864 55.875 54.000 0.019 0.000 0.831 461 D CB -0.252 40.556 40.800 0.014 0.000 0.974 461 D HN 0.334 nan 8.370 nan 0.000 0.469 462 T N 2.138 116.610 114.554 -0.137 0.000 2.635 462 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 462 T C 2.294 176.790 174.700 -0.340 0.000 1.040 462 T CA 0.936 62.860 62.100 -0.293 0.000 1.156 462 T CB -0.390 68.192 68.868 -0.476 0.000 0.863 462 T HN 0.155 nan 8.240 nan 0.000 0.430 463 I N 0.658 121.050 120.570 -0.298 0.000 2.076 463 I HA -0.044 4.126 4.170 -0.001 0.000 0.237 463 I C 2.324 178.419 176.117 -0.037 0.000 1.059 463 I CA 1.749 62.954 61.300 -0.159 0.000 1.317 463 I CB -0.471 37.492 38.000 -0.061 0.000 1.037 463 I HN 0.568 nan 8.210 nan 0.000 0.398 464 G N -0.623 108.177 108.800 -0.001 0.000 2.834 464 G HA2 -0.098 3.861 3.960 -0.001 0.000 0.217 464 G HA3 -0.098 3.861 3.960 -0.001 0.000 0.217 464 G C 0.254 175.181 174.900 0.044 0.000 0.974 464 G CA -0.513 44.602 45.100 0.025 0.000 0.826 464 G HN 0.328 nan 8.290 nan 0.000 0.584 465 Q N 1.745 121.593 119.800 0.080 0.000 2.579 465 Q HA 0.342 4.682 4.340 -0.001 0.000 0.344 465 Q C 0.083 176.105 176.000 0.037 0.000 0.997 465 Q CA -0.160 55.690 55.803 0.078 0.000 0.991 465 Q CB 0.441 29.269 28.738 0.151 0.000 1.279 465 Q HN 0.337 nan 8.270 nan 0.000 0.420 466 S N 2.230 117.945 115.700 0.025 0.000 2.525 466 S HA -0.028 4.441 4.470 -0.001 0.000 0.285 466 S C 1.376 175.959 174.600 -0.029 0.000 1.283 466 S CA -0.296 57.907 58.200 0.004 0.000 1.072 466 S CB 0.646 63.852 63.200 0.009 0.000 0.867 466 S HN 0.448 nan 8.310 nan 0.000 0.492 467 K N 3.344 123.709 120.400 -0.058 0.000 2.360 467 K HA -0.176 4.144 4.320 -0.001 0.000 0.201 467 K C 0.764 177.340 176.600 -0.040 0.000 1.046 467 K CA 1.446 57.691 56.287 -0.069 0.000 0.945 467 K CB -0.377 32.068 32.500 -0.092 0.000 0.750 467 K HN 0.772 nan 8.250 nan 0.000 0.464 468 D N -0.231 120.154 120.400 -0.025 0.000 2.348 468 D HA -0.001 4.638 4.640 -0.001 0.000 0.211 468 D C 1.187 177.480 176.300 -0.011 0.000 0.998 468 D CA 0.978 54.968 54.000 -0.015 0.000 0.873 468 D CB 0.070 40.865 40.800 -0.009 0.000 0.925 468 D HN 0.378 nan 8.370 nan 0.000 0.524 469 G N 0.728 109.522 108.800 -0.011 0.000 2.194 469 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.236 469 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.236 469 G C 0.577 175.478 174.900 0.001 0.000 0.987 469 G CA 0.574 45.670 45.100 -0.005 0.000 0.635 469 G HN 0.754 nan 8.290 nan 0.000 0.520 470 T N -1.528 113.027 114.554 0.003 0.000 2.847 470 T HA 0.586 4.935 4.350 -0.001 0.000 0.279 470 T C 1.132 175.839 174.700 0.011 0.000 0.984 470 T CA 0.985 63.089 62.100 0.007 0.000 0.988 470 T CB 1.640 70.512 68.868 0.007 0.000 1.040 470 T HN 0.946 nan 8.240 nan 0.000 0.528 471 T N -2.524 112.038 114.554 0.014 0.000 3.145 471 T HA 0.249 4.598 4.350 -0.001 0.000 0.281 471 T C 1.443 176.157 174.700 0.023 0.000 1.003 471 T CA -0.654 61.458 62.100 0.020 0.000 0.901 471 T CB -0.002 68.880 68.868 0.022 0.000 1.112 471 T HN 0.637 nan 8.240 nan 0.000 0.535 472 R N 1.264 121.775 120.500 0.019 0.000 2.152 472 R HA 0.137 4.476 4.340 -0.001 0.000 0.232 472 R C 1.139 177.456 176.300 0.029 0.000 1.117 472 R CA 0.859 56.971 56.100 0.021 0.000 0.981 472 R CB -0.279 30.031 30.300 0.016 0.000 0.870 472 R HN 0.448 nan 8.270 nan 0.000 0.451 473 L N 1.284 122.522 121.223 0.026 0.000 2.685 473 L HA 0.174 4.513 4.340 -0.001 0.000 0.233 473 L C 0.517 177.401 176.870 0.023 0.000 1.173 473 L CA -0.046 54.810 54.840 0.026 0.000 0.961 473 L CB 0.027 42.095 42.059 0.016 0.000 1.217 473 L HN 0.028 nan 8.230 nan 0.000 0.478 474 K N 0.931 121.353 120.400 0.037 0.000 2.295 474 K HA -0.011 4.309 4.320 -0.001 0.000 0.270 474 K C 0.123 176.765 176.600 0.070 0.000 1.011 474 K CA -0.029 56.279 56.287 0.034 0.000 0.953 474 K CB 0.508 33.040 32.500 0.053 0.000 0.956 474 K HN 0.110 nan 8.250 nan 0.000 0.477 475 D N 0.999 121.414 120.400 0.024 0.000 2.945 475 D HA -0.157 4.483 4.640 -0.001 0.000 0.225 475 D C -0.441 175.809 176.300 -0.084 0.000 1.158 475 D CA 1.516 55.539 54.000 0.038 0.000 0.805 475 D CB -1.242 39.640 40.800 0.137 0.000 1.098 475 D HN 0.752 nan 8.370 nan 0.000 0.426 476 T N -2.835 111.686 114.554 -0.056 0.000 2.908 476 T HA 0.722 5.072 4.350 -0.001 0.000 0.290 476 T C 0.097 174.751 174.700 -0.077 0.000 1.034 476 T CA -0.645 61.424 62.100 -0.051 0.000 1.010 476 T CB 3.075 71.959 68.868 0.025 0.000 1.068 476 T HN 0.095 nan 8.240 nan 0.000 0.481 477 V N -1.041 118.831 119.914 -0.070 0.000 3.130 477 V HA 0.885 5.005 4.120 -0.001 0.000 0.310 477 V C 0.055 176.115 176.094 -0.056 0.000 1.158 477 V CA -1.155 61.105 62.300 -0.066 0.000 1.029 477 V CB 1.459 33.248 31.823 -0.057 0.000 1.057 477 V HN 1.217 nan 8.190 nan 0.000 0.436 478 T N -0.127 114.407 114.554 -0.033 0.000 2.799 478 T HA 0.675 5.025 4.350 -0.001 0.000 0.286 478 T C -0.382 174.305 174.700 -0.022 0.000 0.973 478 T CA -0.496 61.593 62.100 -0.018 0.000 1.035 478 T CB 1.428 70.309 68.868 0.022 0.000 0.932 478 T HN 1.611 nan 8.240 nan 0.000 0.469 479 V N 3.843 123.721 119.914 -0.060 0.000 2.407 479 V HA 0.615 4.734 4.120 -0.001 0.000 0.291 479 V C -0.192 175.904 176.094 0.002 0.000 1.018 479 V CA -1.134 61.127 62.300 -0.065 0.000 0.842 479 V CB 1.273 32.941 31.823 -0.258 0.000 0.996 479 V HN 1.057 nan 8.190 nan 0.000 0.426 480 R N 5.061 125.581 120.500 0.033 0.000 2.207 480 R HA 0.327 4.667 4.340 -0.001 0.000 0.334 480 R C -0.311 176.000 176.300 0.019 0.000 1.013 480 R CA -0.545 55.534 56.100 -0.035 0.000 0.858 480 R CB 0.871 31.013 30.300 -0.263 0.000 1.094 480 R HN 0.888 nan 8.270 nan 0.000 0.457 481 D N 3.479 123.916 120.400 0.062 0.000 2.425 481 D HA -0.046 4.594 4.640 -0.001 0.000 0.247 481 D C 0.859 177.072 176.300 -0.144 0.000 1.147 481 D CA 0.252 54.260 54.000 0.013 0.000 0.879 481 D CB 1.050 41.910 40.800 0.099 0.000 1.179 481 D HN 0.627 nan 8.370 nan 0.000 0.456 482 R N 3.192 123.531 120.500 -0.268 0.000 2.070 482 R HA -0.163 4.177 4.340 -0.001 0.000 0.232 482 R C 0.891 177.104 176.300 -0.146 0.000 1.138 482 R CA 1.550 57.527 56.100 -0.205 0.000 0.936 482 R CB 0.041 30.202 30.300 -0.232 0.000 0.839 482 R HN 0.511 nan 8.270 nan 0.000 0.429 483 D N -0.296 120.018 120.400 -0.144 0.000 2.088 483 D HA -0.161 4.479 4.640 -0.001 0.000 0.196 483 D C 1.906 178.168 176.300 -0.064 0.000 0.983 483 D CA 2.336 56.281 54.000 -0.091 0.000 0.846 483 D CB -0.892 39.859 40.800 -0.081 0.000 0.992 483 D HN 0.423 nan 8.370 nan 0.000 0.448 484 T N -1.487 113.040 114.554 -0.045 0.000 2.929 484 T HA -0.154 4.195 4.350 -0.001 0.000 0.271 484 T C 1.445 176.124 174.700 -0.035 0.000 1.085 484 T CA 1.480 63.565 62.100 -0.024 0.000 1.125 484 T CB -0.247 68.624 68.868 0.006 0.000 0.874 484 T HN 0.275 nan 8.240 nan 0.000 0.494 485 M N -0.352 119.211 119.600 -0.061 0.000 2.901 485 M HA -0.178 4.302 4.480 -0.001 0.000 0.182 485 M C 0.171 176.431 176.300 -0.068 0.000 0.641 485 M CA 0.960 56.206 55.300 -0.091 0.000 0.689 485 M CB -1.900 30.650 32.600 -0.084 0.000 2.484 485 M HN 0.641 nan 8.290 nan 0.000 0.302 486 E N 2.178 122.366 120.200 -0.020 0.000 2.360 486 E HA 0.173 4.522 4.350 -0.001 0.000 0.269 486 E C -0.308 176.298 176.600 0.010 0.000 1.022 486 E CA 0.253 56.657 56.400 0.006 0.000 0.887 486 E CB 0.684 30.408 29.700 0.040 0.000 0.990 486 E HN 0.340 nan 8.360 nan 0.000 0.426 487 Q N 4.259 124.062 119.800 0.004 0.000 2.333 487 Q HA 0.488 4.828 4.340 -0.001 0.000 0.267 487 Q C -0.426 175.586 176.000 0.020 0.000 1.012 487 Q CA -0.643 55.163 55.803 0.005 0.000 0.824 487 Q CB 1.847 30.584 28.738 -0.001 0.000 1.290 487 Q HN 0.543 nan 8.270 nan 0.000 0.449 488 I N -1.551 119.027 120.570 0.013 0.000 2.730 488 I HA 0.658 4.828 4.170 -0.001 0.000 0.298 488 I C -0.975 175.133 176.117 -0.016 0.000 1.089 488 I CA -1.223 60.086 61.300 0.015 0.000 1.041 488 I CB 2.372 40.398 38.000 0.042 0.000 1.235 488 I HN 0.462 nan 8.210 nan 0.000 0.423 489 R N 5.211 125.709 120.500 -0.004 0.000 2.295 489 R HA 0.725 5.065 4.340 -0.001 0.000 0.324 489 R C -1.669 174.626 176.300 -0.008 0.000 0.968 489 R CA -0.495 55.596 56.100 -0.014 0.000 0.837 489 R CB 1.195 31.495 30.300 0.000 0.000 1.133 489 R HN 0.737 nan 8.270 nan 0.000 0.450 490 L N 0.230 121.434 121.223 -0.031 0.000 2.327 490 L HA 0.522 4.861 4.340 -0.001 0.000 0.258 490 L C -0.216 176.667 176.870 0.021 0.000 1.024 490 L CA -1.071 53.772 54.840 0.004 0.000 0.825 490 L CB 0.878 42.928 42.059 -0.015 0.000 1.386 490 L HN 0.474 nan 8.230 nan 0.000 0.417 491 H N 0.033 119.096 119.070 -0.013 0.000 2.629 491 H HA 0.241 4.796 4.556 -0.001 0.000 0.357 491 H C 0.686 176.013 175.328 -0.002 0.000 1.121 491 H CA 0.170 56.219 56.048 0.002 0.000 1.406 491 H CB 1.964 31.733 29.762 0.012 0.000 1.456 491 H HN 0.578 nan 8.280 nan 0.000 0.579 492 V N 3.862 123.450 119.914 -0.543 0.000 2.282 492 V HA -0.317 3.803 4.120 -0.001 0.000 0.249 492 V C 1.839 177.886 176.094 -0.078 0.000 1.057 492 V CA 2.239 64.365 62.300 -0.289 0.000 1.032 492 V CB -0.388 31.246 31.823 -0.314 0.000 0.645 492 V HN 0.766 nan 8.190 nan 0.000 0.447 493 D N -0.176 120.281 120.400 0.094 0.000 2.182 493 D HA -0.169 4.470 4.640 -0.001 0.000 0.201 493 D C 2.138 178.506 176.300 0.113 0.000 0.986 493 D CA 1.280 55.372 54.000 0.154 0.000 0.847 493 D CB -0.192 40.750 40.800 0.238 0.000 0.942 493 D HN 0.620 nan 8.370 nan 0.000 0.467 494 E N 0.026 120.305 120.200 0.132 0.000 2.112 494 E HA -0.079 4.271 4.350 -0.001 0.000 0.190 494 E C 2.026 178.676 176.600 0.083 0.000 0.979 494 E CA -0.095 56.366 56.400 0.102 0.000 0.814 494 E CB -0.055 29.712 29.700 0.111 0.000 0.762 494 E HN 0.068 nan 8.360 nan 0.000 0.460 495 L N 2.234 123.466 121.223 0.016 0.000 2.089 495 L HA -0.265 4.075 4.340 -0.001 0.000 0.213 495 L C 1.792 178.663 176.870 0.001 0.000 1.079 495 L CA 1.865 56.666 54.840 -0.066 0.000 0.758 495 L CB -0.403 41.581 42.059 -0.124 0.000 0.891 495 L HN 0.091 nan 8.230 nan 0.000 0.433 496 E N -0.813 119.399 120.200 0.019 0.000 2.017 496 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 496 E C 2.095 178.725 176.600 0.051 0.000 0.997 496 E CA 1.111 57.527 56.400 0.026 0.000 0.804 496 E CB -0.657 29.058 29.700 0.024 0.000 0.757 496 E HN 0.656 nan 8.360 nan 0.000 0.448 497 G N 0.795 109.633 108.800 0.064 0.000 2.432 497 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.219 497 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.219 497 G C 1.361 176.301 174.900 0.067 0.000 1.135 497 G CA 0.491 45.624 45.100 0.056 0.000 0.767 497 G HN 0.189 nan 8.290 nan 0.000 0.550 498 F N 1.282 121.185 119.950 -0.078 0.000 2.069 498 F HA -0.020 4.507 4.527 -0.001 0.000 0.298 498 F C 2.439 178.130 175.800 -0.182 0.000 1.113 498 F CA 1.344 59.270 58.000 -0.123 0.000 1.214 498 F CB -0.278 38.630 39.000 -0.154 0.000 0.978 498 F HN 0.064 nan 8.300 nan 0.000 0.474 499 L N -0.119 121.225 121.223 0.202 0.000 2.056 499 L HA -0.172 4.167 4.340 -0.001 0.000 0.207 499 L C 2.657 179.524 176.870 -0.005 0.000 1.078 499 L CA 1.292 56.154 54.840 0.037 0.000 0.749 499 L CB -0.714 41.339 42.059 -0.009 0.000 0.901 499 L HN 0.033 nan 8.230 nan 0.000 0.433 500 R N -0.196 120.308 120.500 0.007 0.000 2.083 500 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 500 R C 2.269 178.558 176.300 -0.019 0.000 1.137 500 R CA 1.257 57.360 56.100 0.005 0.000 0.951 500 R CB -0.394 29.915 30.300 0.015 0.000 0.851 500 R HN 0.312 nan 8.270 nan 0.000 0.434 501 E N 0.623 120.791 120.200 -0.053 0.000 2.065 501 E HA -0.225 4.124 4.350 -0.001 0.000 0.201 501 E C 2.024 178.570 176.600 -0.089 0.000 1.016 501 E CA 1.557 57.904 56.400 -0.088 0.000 0.818 501 E CB -0.119 29.481 29.700 -0.167 0.000 0.749 501 E HN 0.239 nan 8.360 nan 0.000 0.453 502 R N -0.477 119.956 120.500 -0.112 0.000 2.161 502 R HA 0.122 4.461 4.340 -0.001 0.000 0.213 502 R C 2.239 178.550 176.300 0.018 0.000 1.055 502 R CA 0.340 56.419 56.100 -0.035 0.000 0.996 502 R CB 0.153 30.462 30.300 0.014 0.000 0.901 502 R HN 0.103 nan 8.270 nan 0.000 0.456 503 L N 0.459 121.685 121.223 0.005 0.000 2.590 503 L HA 0.188 4.528 4.340 -0.001 0.000 0.227 503 L C 0.573 177.381 176.870 -0.103 0.000 1.099 503 L CA -0.279 54.546 54.840 -0.025 0.000 0.872 503 L CB 0.083 42.160 42.059 0.030 0.000 1.088 503 L HN 0.075 nan 8.230 nan 0.000 0.479 504 R N -0.780 119.691 120.500 -0.049 0.000 2.679 504 R HA 0.076 4.416 4.340 -0.001 0.000 0.269 504 R C -0.685 175.595 176.300 -0.033 0.000 1.076 504 R CA -0.487 55.611 56.100 -0.003 0.000 1.160 504 R CB 0.354 30.689 30.300 0.058 0.000 1.054 504 R HN -0.070 nan 8.270 nan 0.000 0.507 505 W N 0.000 121.334 121.300 0.056 0.000 2.388 505 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 505 W CA 0.000 57.379 57.345 0.056 0.000 1.226 505 W CB 0.000 29.501 29.460 0.069 0.000 1.126 505 W HN 0.000 nan 8.180 nan 0.000 0.535