REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3bq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLASISPQGS MSLLSQLEIE RLKASSNSQL YKLFRNCCLA VLNAGXXXXS DATA SEQUENCE SADIYDSYKD FEVNIIRRER GIKLELIEPP EEAFVDGEVI VGIRELLESV DATA SEQUENCE LRDILFTGER YSETDLEHAD SATLTHVVFD ILRNARTLRP QEEPNMVVCW DATA SEQUENCE GGHSINEIEY KYTKDVGYHI GLRGLNICTG CGPGAMKGPM KGATIGHAKQ DATA SEQUENCE RVEGGRYLGL TEPGIIAAEP PNPIVNELVI LPDIEKRLEA FVRCAHGIVI DATA SEQUENCE FPGGAGTAEE LLYLLGILMH PDNQRQSLPV ILTGPASSRD YFEALDEFIG DATA SEQUENCE ATIGDEARQL YKIIIDDPAA VAQHMHAGMA AVKQYRRDSG DAYYFNWTLK DATA SEQUENCE INEEFQRPFS PTHENVAALN LHPDQPKERL AADLRRAFSA IVAGNVKDEG DATA SEQUENCE IRQIRKNGVF TIHGEQSLMK RLDELLRAFV EQGRMKLPGS VYNPCYKVIT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.029 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 1 S CB 0.000 63.159 63.200 -0.069 0.000 0.593 2 L N 1.279 122.476 121.223 -0.044 0.000 2.476 2 L HA 0.896 5.238 4.340 0.002 0.000 0.269 2 L C -0.682 176.171 176.870 -0.028 0.000 0.965 2 L CA -0.129 54.700 54.840 -0.019 0.000 0.845 2 L CB 1.616 43.673 42.059 -0.003 0.000 1.259 2 L HN 1.366 nan 8.230 nan 0.000 0.403 3 A N 3.136 125.963 122.820 0.012 0.000 2.256 3 A HA 0.662 4.983 4.320 0.002 0.000 0.317 3 A C -0.356 177.298 177.584 0.116 0.000 1.318 3 A CA -0.321 51.761 52.037 0.075 0.000 0.894 3 A CB 0.920 20.038 19.000 0.197 0.000 1.165 3 A HN 0.677 nan 8.150 nan 0.000 0.525 4 S N 3.639 119.394 115.700 0.092 0.000 2.464 4 S HA 0.478 4.949 4.470 0.002 0.000 0.313 4 S C -0.211 174.447 174.600 0.096 0.000 1.078 4 S CA -0.410 57.842 58.200 0.086 0.000 1.096 4 S CB -0.710 62.526 63.200 0.060 0.000 1.032 4 S HN 0.522 nan 8.310 nan 0.000 0.498 5 I N 3.783 124.419 120.570 0.111 0.000 2.365 5 I HA 0.209 4.380 4.170 0.002 0.000 0.291 5 I C 0.611 176.776 176.117 0.080 0.000 1.004 5 I CA -0.354 61.007 61.300 0.102 0.000 1.311 5 I CB 1.620 39.688 38.000 0.113 0.000 1.401 5 I HN 0.447 nan 8.210 nan 0.000 0.491 6 S N 8.447 124.185 115.700 0.064 0.000 2.411 6 S HA 0.359 4.830 4.470 0.002 0.000 0.294 6 S C -2.150 172.478 174.600 0.047 0.000 1.115 6 S CA -1.493 56.737 58.200 0.051 0.000 1.071 6 S CB 0.344 63.568 63.200 0.041 0.000 0.967 6 S HN 0.330 nan 8.310 nan 0.000 0.488 7 P HA 0.225 nan 4.420 nan 0.000 0.275 7 P C -0.180 177.138 177.300 0.030 0.000 1.228 7 P CA -0.277 62.849 63.100 0.044 0.000 0.786 7 P CB 0.692 32.421 31.700 0.047 0.000 0.927 8 Q N 0.657 120.472 119.800 0.026 0.000 2.352 8 Q HA 0.195 4.536 4.340 0.002 0.000 0.212 8 Q C 1.203 177.211 176.000 0.013 0.000 0.888 8 Q CA 0.314 56.127 55.803 0.018 0.000 0.934 8 Q CB 0.539 29.287 28.738 0.016 0.000 1.093 8 Q HN 0.621 nan 8.270 nan 0.000 0.523 9 G N 0.600 109.409 108.800 0.014 0.000 2.849 9 G HA2 0.193 4.154 3.960 0.002 0.000 0.174 9 G HA3 0.193 4.154 3.960 0.002 0.000 0.174 9 G C 0.899 175.802 174.900 0.005 0.000 1.370 9 G CA 0.316 45.420 45.100 0.008 0.000 1.040 9 G HN 0.197 nan 8.290 nan 0.000 0.582 10 S N -0.609 115.092 115.700 0.001 0.000 2.419 10 S HA -0.180 4.291 4.470 0.002 0.000 0.233 10 S C 2.247 176.844 174.600 -0.004 0.000 1.016 10 S CA 1.565 59.763 58.200 -0.003 0.000 0.974 10 S CB -0.382 62.815 63.200 -0.005 0.000 0.786 10 S HN 0.421 nan 8.310 nan 0.000 0.492 11 M N 2.696 122.295 119.600 -0.002 0.000 2.267 11 M HA -0.133 4.348 4.480 0.002 0.000 0.263 11 M C 2.169 178.469 176.300 0.001 0.000 1.063 11 M CA 1.772 57.069 55.300 -0.005 0.000 1.090 11 M CB -0.547 32.057 32.600 0.007 0.000 1.392 11 M HN 0.605 nan 8.290 nan 0.000 0.422 12 S N -0.135 115.569 115.700 0.008 0.000 2.500 12 S HA -0.081 4.390 4.470 0.002 0.000 0.239 12 S C 1.271 175.873 174.600 0.003 0.000 0.989 12 S CA 0.681 58.886 58.200 0.010 0.000 0.951 12 S CB -0.476 62.732 63.200 0.012 0.000 0.759 12 S HN 0.651 nan 8.310 nan 0.000 0.523 13 L N 0.798 122.020 121.223 -0.002 0.000 3.014 13 L HA 0.465 4.806 4.340 0.002 0.000 0.263 13 L C -0.101 176.762 176.870 -0.011 0.000 1.207 13 L CA -0.310 54.527 54.840 -0.005 0.000 1.017 13 L CB 0.236 42.293 42.059 -0.004 0.000 1.360 13 L HN 0.198 nan 8.230 nan 0.000 0.560 14 L N 0.809 122.022 121.223 -0.016 0.000 2.490 14 L HA 0.086 4.428 4.340 0.002 0.000 0.274 14 L C 0.976 177.833 176.870 -0.023 0.000 1.201 14 L CA 0.135 54.959 54.840 -0.026 0.000 0.869 14 L CB 0.883 42.919 42.059 -0.038 0.000 1.123 14 L HN 0.308 nan 8.230 nan 0.000 0.484 15 S N 1.546 117.230 115.700 -0.026 0.000 2.672 15 S HA 0.144 4.615 4.470 0.002 0.000 0.276 15 S C 0.530 175.113 174.600 -0.028 0.000 1.207 15 S CA -0.712 57.474 58.200 -0.023 0.000 1.002 15 S CB 1.749 64.936 63.200 -0.022 0.000 0.998 15 S HN 0.629 nan 8.310 nan 0.000 0.542 16 Q N 0.241 120.028 119.800 -0.023 0.000 2.096 16 Q HA -0.131 4.210 4.340 0.002 0.000 0.204 16 Q C 1.789 177.769 176.000 -0.033 0.000 0.982 16 Q CA 2.010 57.798 55.803 -0.025 0.000 0.850 16 Q CB -0.824 27.904 28.738 -0.017 0.000 0.901 16 Q HN 0.788 nan 8.270 nan 0.000 0.422 17 L N 0.687 121.891 121.223 -0.031 0.000 2.013 17 L HA -0.217 4.124 4.340 0.002 0.000 0.212 17 L C 1.834 178.676 176.870 -0.047 0.000 1.073 17 L CA 2.297 57.117 54.840 -0.035 0.000 0.753 17 L CB -0.566 41.476 42.059 -0.029 0.000 0.890 17 L HN 0.339 nan 8.230 nan 0.000 0.432 18 E N -0.570 119.600 120.200 -0.050 0.000 2.106 18 E HA -0.185 4.166 4.350 0.002 0.000 0.192 18 E C 2.242 178.788 176.600 -0.091 0.000 0.984 18 E CA 1.513 57.873 56.400 -0.065 0.000 0.806 18 E CB -0.184 29.481 29.700 -0.059 0.000 0.750 18 E HN 0.600 nan 8.360 nan 0.000 0.458 19 I N 1.166 121.685 120.570 -0.085 0.000 2.252 19 I HA -0.232 3.939 4.170 0.002 0.000 0.245 19 I C 2.166 178.207 176.117 -0.127 0.000 1.102 19 I CA 1.103 62.336 61.300 -0.112 0.000 1.385 19 I CB -0.183 37.773 38.000 -0.074 0.000 1.064 19 I HN 0.069 nan 8.210 nan 0.000 0.414 20 E N 0.539 120.687 120.200 -0.086 0.000 2.085 20 E HA -0.277 4.074 4.350 0.002 0.000 0.194 20 E C 2.273 178.820 176.600 -0.089 0.000 0.994 20 E CA 1.069 57.425 56.400 -0.075 0.000 0.801 20 E CB -0.148 29.523 29.700 -0.048 0.000 0.743 20 E HN 0.344 nan 8.360 nan 0.000 0.453 21 R N 0.594 121.040 120.500 -0.089 0.000 2.073 21 R HA -0.165 4.176 4.340 0.002 0.000 0.234 21 R C 2.365 178.591 176.300 -0.123 0.000 1.134 21 R CA 1.033 57.081 56.100 -0.087 0.000 0.952 21 R CB -0.230 30.024 30.300 -0.076 0.000 0.850 21 R HN 0.122 nan 8.270 nan 0.000 0.433 22 L N 1.384 122.497 121.223 -0.183 0.000 2.191 22 L HA -0.107 4.234 4.340 0.002 0.000 0.212 22 L C 1.210 177.846 176.870 -0.390 0.000 1.103 22 L CA 1.846 56.514 54.840 -0.286 0.000 0.769 22 L CB -0.127 41.703 42.059 -0.382 0.000 0.908 22 L HN 0.067 nan 8.230 nan 0.000 0.438 23 K N -0.287 119.923 120.400 -0.318 0.000 2.444 23 K HA 0.275 4.596 4.320 0.002 0.000 0.193 23 K C 0.770 177.327 176.600 -0.071 0.000 1.024 23 K CA 0.260 56.413 56.287 -0.223 0.000 1.077 23 K CB 0.084 32.495 32.500 -0.148 0.000 0.833 23 K HN 0.356 nan 8.250 nan 0.000 0.517 24 A N 0.754 123.532 122.820 -0.069 0.000 2.366 24 A HA 0.103 4.424 4.320 0.002 0.000 0.249 24 A C 1.156 178.740 177.584 0.001 0.000 1.084 24 A CA -0.200 51.821 52.037 -0.027 0.000 0.794 24 A CB 0.490 19.471 19.000 -0.032 0.000 1.034 24 A HN 0.152 nan 8.150 nan 0.000 0.491 25 S N 0.615 116.322 115.700 0.011 0.000 2.400 25 S HA -0.182 4.289 4.470 0.002 0.000 0.232 25 S C 2.211 176.824 174.600 0.022 0.000 1.025 25 S CA 1.762 59.976 58.200 0.023 0.000 0.993 25 S CB -0.427 62.784 63.200 0.018 0.000 0.808 25 S HN 1.097 nan 8.310 nan 0.000 0.478 26 S N 2.202 117.908 115.700 0.011 0.000 2.419 26 S HA 0.002 4.473 4.470 0.002 0.000 0.233 26 S C 1.166 175.775 174.600 0.015 0.000 1.016 26 S CA 0.807 59.014 58.200 0.010 0.000 0.974 26 S CB -0.265 62.935 63.200 0.000 0.000 0.786 26 S HN 0.408 nan 8.310 nan 0.000 0.492 27 N N 0.740 119.448 118.700 0.014 0.000 2.238 27 N HA 0.319 5.060 4.740 0.002 0.000 0.222 27 N C 0.668 176.222 175.510 0.074 0.000 1.133 27 N CA 0.172 53.237 53.050 0.024 0.000 0.854 27 N CB 0.454 38.931 38.487 -0.018 0.000 1.041 27 N HN 0.338 nan 8.380 nan 0.000 0.510 28 S N 0.837 116.586 115.700 0.082 0.000 2.382 28 S HA -0.093 4.378 4.470 0.002 0.000 0.228 28 S C 1.884 176.562 174.600 0.130 0.000 1.027 28 S CA 0.983 59.258 58.200 0.125 0.000 0.991 28 S CB 0.102 63.354 63.200 0.088 0.000 0.823 28 S HN 0.356 nan 8.310 nan 0.000 0.469 29 Q N 0.370 120.226 119.800 0.092 0.000 2.124 29 Q HA -0.024 4.318 4.340 0.002 0.000 0.202 29 Q C 2.279 178.345 176.000 0.111 0.000 0.977 29 Q CA 0.875 56.727 55.803 0.082 0.000 0.850 29 Q CB -0.539 28.235 28.738 0.060 0.000 0.901 29 Q HN 0.424 nan 8.270 nan 0.000 0.429 30 L N -0.265 121.033 121.223 0.125 0.000 2.056 30 L HA -0.168 4.173 4.340 0.002 0.000 0.207 30 L C 2.241 179.262 176.870 0.252 0.000 1.078 30 L CA 1.477 56.407 54.840 0.150 0.000 0.749 30 L CB -0.608 41.513 42.059 0.103 0.000 0.901 30 L HN 0.124 nan 8.230 nan 0.000 0.433 31 Y N 0.315 120.672 120.300 0.095 0.000 2.242 31 Y HA -0.230 4.320 4.550 0.001 0.000 0.291 31 Y C 2.592 178.597 175.900 0.174 0.000 1.137 31 Y CA 1.773 59.959 58.100 0.143 0.000 1.181 31 Y CB -0.277 38.240 38.460 0.095 0.000 0.989 31 Y HN 0.202 nan 8.280 nan 0.000 0.527 32 K N 0.124 120.623 120.400 0.165 0.000 2.057 32 K HA -0.152 4.169 4.320 0.002 0.000 0.206 32 K C 2.051 178.700 176.600 0.082 0.000 1.050 32 K CA 1.270 57.584 56.287 0.046 0.000 0.935 32 K CB -0.825 31.692 32.500 0.029 0.000 0.715 32 K HN 0.289 nan 8.250 nan 0.000 0.439 33 L N 0.309 121.612 121.223 0.134 0.000 2.043 33 L HA -0.124 4.217 4.340 0.002 0.000 0.212 33 L C 2.038 179.031 176.870 0.204 0.000 1.075 33 L CA 1.738 56.666 54.840 0.147 0.000 0.752 33 L CB -0.783 41.367 42.059 0.152 0.000 0.891 33 L HN 0.320 nan 8.230 nan 0.000 0.432 34 F N 0.172 120.187 119.950 0.107 0.000 2.134 34 F HA -0.205 4.322 4.527 0.001 0.000 0.299 34 F C 2.715 178.576 175.800 0.101 0.000 1.097 34 F CA 1.874 59.944 58.000 0.118 0.000 1.264 34 F CB -0.520 38.584 39.000 0.174 0.000 1.001 34 F HN 0.080 nan 8.300 nan 0.000 0.479 35 R N 0.840 121.261 120.500 -0.131 0.000 2.081 35 R HA -0.181 4.160 4.340 0.002 0.000 0.235 35 R C 1.801 178.136 176.300 0.058 0.000 1.131 35 R CA 1.866 57.853 56.100 -0.188 0.000 0.960 35 R CB -0.930 29.251 30.300 -0.198 0.000 0.856 35 R HN 0.311 nan 8.270 nan 0.000 0.436 36 N N 0.201 118.963 118.700 0.104 0.000 2.188 36 N HA -0.104 4.637 4.740 0.002 0.000 0.184 36 N C 1.907 177.522 175.510 0.175 0.000 1.018 36 N CA 1.323 54.523 53.050 0.250 0.000 0.858 36 N CB -0.666 37.944 38.487 0.204 0.000 0.989 36 N HN 0.230 nan 8.380 nan 0.000 0.426 37 C N -0.046 119.307 119.300 0.087 0.000 2.457 37 C HA -0.002 4.459 4.460 0.002 0.000 0.278 37 C C 2.902 177.868 174.990 -0.040 0.000 1.309 37 C CA -0.065 58.981 59.018 0.046 0.000 1.735 37 C CB -1.027 26.767 27.740 0.091 0.000 1.992 37 C HN 0.518 nan 8.230 nan 0.000 0.493 38 C N 0.176 119.399 119.300 -0.128 0.000 2.413 38 C HA -0.149 4.312 4.460 0.002 0.000 0.276 38 C C 2.555 177.418 174.990 -0.212 0.000 1.248 38 C CA 1.266 60.189 59.018 -0.158 0.000 1.742 38 C CB -1.547 26.071 27.740 -0.204 0.000 2.017 38 C HN 0.658 nan 8.230 nan 0.000 0.481 39 L N 1.934 123.027 121.223 -0.216 0.000 2.017 39 L HA -0.051 4.290 4.340 0.002 0.000 0.208 39 L C 2.597 179.211 176.870 -0.426 0.000 1.073 39 L CA 2.393 56.900 54.840 -0.554 0.000 0.745 39 L CB -1.054 40.808 42.059 -0.328 0.000 0.894 39 L HN 0.274 nan 8.230 nan 0.000 0.432 40 A N -1.128 121.540 122.820 -0.254 0.000 1.908 40 A HA -0.181 4.140 4.320 0.002 0.000 0.218 40 A C 2.283 179.753 177.584 -0.189 0.000 1.181 40 A CA 2.206 54.116 52.037 -0.211 0.000 0.627 40 A CB -1.170 17.763 19.000 -0.112 0.000 0.818 40 A HN 0.330 nan 8.150 nan 0.000 0.445 41 V N -0.171 119.644 119.914 -0.165 0.000 2.358 41 V HA -0.227 3.894 4.120 0.002 0.000 0.246 41 V C 2.547 178.524 176.094 -0.194 0.000 1.047 41 V CA 1.927 64.141 62.300 -0.142 0.000 1.035 41 V CB -0.693 31.071 31.823 -0.098 0.000 0.658 41 V HN 0.561 nan 8.190 nan 0.000 0.452 42 L N -0.092 120.965 121.223 -0.276 0.000 2.093 42 L HA -0.098 4.243 4.340 0.002 0.000 0.208 42 L C 1.975 178.657 176.870 -0.315 0.000 1.085 42 L CA 1.520 56.173 54.840 -0.312 0.000 0.755 42 L CB -0.444 41.364 42.059 -0.418 0.000 0.904 42 L HN 0.364 nan 8.230 nan 0.000 0.435 43 N N 0.050 118.526 118.700 -0.374 0.000 2.327 43 N HA 0.092 4.833 4.740 0.002 0.000 0.231 43 N C 1.391 176.788 175.510 -0.189 0.000 1.130 43 N CA 0.285 53.143 53.050 -0.320 0.000 0.845 43 N CB 0.507 38.724 38.487 -0.450 0.000 1.073 43 N HN 0.220 nan 8.380 nan 0.000 0.496 44 A N -0.124 122.600 122.820 -0.160 0.000 1.972 44 A HA 0.131 4.452 4.320 0.002 0.000 0.219 44 A C 1.101 178.637 177.584 -0.081 0.000 1.169 44 A CA 1.347 53.318 52.037 -0.109 0.000 0.635 44 A CB -0.116 18.828 19.000 -0.094 0.000 0.810 44 A HN 0.379 nan 8.150 nan 0.000 0.446 51 S N 1.279 117.032 115.700 0.088 0.000 2.552 51 S HA 0.689 5.160 4.470 0.002 0.000 0.246 51 S C 0.481 175.286 174.600 0.342 0.000 1.019 51 S CA 0.425 58.749 58.200 0.206 0.000 1.045 51 S CB 0.927 64.274 63.200 0.245 0.000 0.784 51 S HN 0.676 nan 8.310 nan 0.000 0.453 52 A N -0.034 122.916 122.820 0.217 0.000 2.710 52 A HA 0.295 4.616 4.320 0.002 0.000 0.212 52 A C 0.905 178.570 177.584 0.135 0.000 1.358 52 A CA -0.132 52.027 52.037 0.202 0.000 1.048 52 A CB 0.239 19.312 19.000 0.122 0.000 1.345 52 A HN 0.251 nan 8.150 nan 0.000 0.583 53 D N 0.357 120.807 120.400 0.084 0.000 2.197 53 D HA -0.020 4.621 4.640 0.002 0.000 0.212 53 D C 1.961 178.278 176.300 0.028 0.000 0.963 53 D CA 1.531 55.557 54.000 0.043 0.000 0.864 53 D CB 0.075 40.890 40.800 0.025 0.000 1.009 53 D HN 0.491 nan 8.370 nan 0.000 0.479 54 I N -1.386 119.173 120.570 -0.019 0.000 3.226 54 I HA -0.034 4.137 4.170 0.002 0.000 0.277 54 I C 1.247 177.373 176.117 0.016 0.000 1.243 54 I CA 0.872 62.161 61.300 -0.018 0.000 1.459 54 I CB -1.252 36.697 38.000 -0.086 0.000 1.093 54 I HN 0.037 nan 8.210 nan 0.000 0.453 55 Y N 1.904 122.260 120.300 0.093 0.000 2.373 55 Y HA -0.047 4.504 4.550 0.002 0.000 0.293 55 Y C 1.969 177.917 175.900 0.081 0.000 1.129 55 Y CA 1.106 59.262 58.100 0.093 0.000 1.226 55 Y CB -0.012 38.486 38.460 0.064 0.000 1.000 55 Y HN 0.216 nan 8.280 nan 0.000 0.549 56 D N -1.174 119.338 120.400 0.187 0.000 2.339 56 D HA 0.028 4.670 4.640 0.002 0.000 0.217 56 D C 1.151 177.469 176.300 0.030 0.000 1.050 56 D CA 0.435 54.494 54.000 0.099 0.000 0.856 56 D CB 0.410 41.253 40.800 0.071 0.000 0.922 56 D HN 0.242 nan 8.370 nan 0.000 0.518 57 S N -0.716 114.988 115.700 0.006 0.000 2.520 57 S HA 0.075 4.546 4.470 0.002 0.000 0.219 57 S C 0.362 174.732 174.600 -0.384 0.000 1.028 57 S CA -0.252 57.840 58.200 -0.179 0.000 0.921 57 S CB 0.590 63.663 63.200 -0.212 0.000 0.844 57 S HN 0.211 nan 8.310 nan 0.000 0.495 58 Y N 1.391 121.715 120.300 0.040 0.000 2.517 58 Y HA 0.408 4.959 4.550 0.001 0.000 0.330 58 Y C 1.029 177.013 175.900 0.141 0.000 0.917 58 Y CA -0.794 57.350 58.100 0.073 0.000 1.131 58 Y CB 0.159 38.634 38.460 0.024 0.000 1.175 58 Y HN -0.057 nan 8.280 nan 0.000 0.620 59 K N -0.061 120.449 120.400 0.183 0.000 2.147 59 K HA -0.145 4.176 4.320 0.002 0.000 0.205 59 K C 0.946 177.630 176.600 0.140 0.000 1.049 59 K CA 1.632 58.009 56.287 0.151 0.000 0.936 59 K CB 0.150 32.699 32.500 0.083 0.000 0.722 59 K HN 0.355 nan 8.250 nan 0.000 0.446 60 D N -0.154 120.332 120.400 0.144 0.000 2.317 60 D HA -0.083 4.558 4.640 0.002 0.000 0.211 60 D C 0.154 176.538 176.300 0.140 0.000 0.966 60 D CA 0.249 54.316 54.000 0.112 0.000 0.876 60 D CB -0.089 40.765 40.800 0.090 0.000 0.927 60 D HN 0.045 nan 8.370 nan 0.000 0.519 61 F N 1.994 122.001 119.950 0.096 0.000 2.578 61 F HA 0.205 4.733 4.527 0.001 0.000 0.376 61 F C 0.394 176.202 175.800 0.014 0.000 1.085 61 F CA -0.050 57.988 58.000 0.064 0.000 1.260 61 F CB 0.538 39.579 39.000 0.068 0.000 1.095 61 F HN -0.331 nan 8.300 nan 0.000 0.573 62 E N 4.168 123.793 120.200 -0.958 0.000 2.408 62 E HA 0.595 4.946 4.350 0.002 0.000 0.275 62 E C -1.602 174.441 176.600 -0.929 0.000 0.935 62 E CA -0.763 55.133 56.400 -0.839 0.000 0.775 62 E CB 1.972 31.456 29.700 -0.361 0.000 1.277 62 E HN 0.512 nan 8.360 nan 0.000 0.455 63 V N 0.809 120.339 119.914 -0.640 0.000 2.881 63 V HA 0.846 4.967 4.120 0.002 0.000 0.316 63 V C -0.776 175.250 176.094 -0.113 0.000 1.070 63 V CA -0.743 61.365 62.300 -0.320 0.000 0.976 63 V CB 1.858 33.541 31.823 -0.232 0.000 1.038 63 V HN 0.654 nan 8.190 nan 0.000 0.446 64 N N 2.090 120.829 118.700 0.066 0.000 2.599 64 N HA 0.453 5.194 4.740 0.002 0.000 0.283 64 N C -1.360 174.271 175.510 0.201 0.000 1.160 64 N CA -0.369 52.779 53.050 0.164 0.000 0.869 64 N CB 1.110 39.644 38.487 0.079 0.000 1.448 64 N HN 0.854 nan 8.380 nan 0.000 0.535 65 I N 4.404 125.139 120.570 0.275 0.000 2.352 65 I HA 0.369 4.540 4.170 0.002 0.000 0.290 65 I C 0.038 176.211 176.117 0.093 0.000 1.036 65 I CA -0.482 60.917 61.300 0.165 0.000 1.336 65 I CB 0.497 38.568 38.000 0.117 0.000 1.407 65 I HN 0.410 nan 8.210 nan 0.000 0.497 66 I N 4.208 124.819 120.570 0.068 0.000 2.752 66 I HA 0.467 4.638 4.170 0.002 0.000 0.295 66 I C -0.829 175.306 176.117 0.030 0.000 1.219 66 I CA -1.256 60.070 61.300 0.042 0.000 1.030 66 I CB 1.728 39.754 38.000 0.044 0.000 1.259 66 I HN 0.603 nan 8.210 nan 0.000 0.423 67 R N 4.462 124.972 120.500 0.017 0.000 2.248 67 R HA 0.433 4.774 4.340 0.002 0.000 0.328 67 R C -0.397 175.913 176.300 0.016 0.000 1.067 67 R CA -0.379 55.729 56.100 0.013 0.000 0.924 67 R CB 0.607 30.909 30.300 0.005 0.000 1.013 67 R HN 0.599 nan 8.270 nan 0.000 0.454 68 R N 2.770 123.281 120.500 0.019 0.000 2.700 68 R HA 0.125 4.466 4.340 0.002 0.000 0.253 68 R C 0.759 177.068 176.300 0.014 0.000 1.091 68 R CA -0.652 55.458 56.100 0.018 0.000 1.104 68 R CB 0.499 30.813 30.300 0.022 0.000 1.202 68 R HN 0.709 nan 8.270 nan 0.000 0.532 69 E N 0.899 121.107 120.200 0.013 0.000 2.153 69 E HA -0.133 4.218 4.350 0.002 0.000 0.194 69 E C 1.245 177.852 176.600 0.011 0.000 0.988 69 E CA 1.034 57.441 56.400 0.011 0.000 0.811 69 E CB 0.238 29.944 29.700 0.010 0.000 0.746 69 E HN 0.124 nan 8.360 nan 0.000 0.466 70 R N -0.108 120.400 120.500 0.014 0.000 2.310 70 R HA 0.187 4.529 4.340 0.002 0.000 0.202 70 R C 0.649 176.959 176.300 0.016 0.000 0.933 70 R CA 0.624 56.733 56.100 0.015 0.000 1.054 70 R CB 0.914 31.224 30.300 0.017 0.000 0.985 70 R HN 0.193 nan 8.270 nan 0.000 0.489 71 G N 0.381 109.191 108.800 0.016 0.000 2.334 71 G HA2 -0.084 3.877 3.960 0.002 0.000 0.315 71 G HA3 -0.084 3.877 3.960 0.002 0.000 0.315 71 G C -1.080 173.832 174.900 0.020 0.000 1.284 71 G CA -1.029 44.081 45.100 0.016 0.000 0.985 71 G HN -0.054 nan 8.290 nan 0.000 0.504 72 I N 1.099 121.681 120.570 0.020 0.000 2.556 72 I HA 0.353 4.524 4.170 0.002 0.000 0.284 72 I C 0.169 176.309 176.117 0.038 0.000 1.114 72 I CA -0.047 61.267 61.300 0.024 0.000 1.418 72 I CB 0.995 39.005 38.000 0.017 0.000 1.394 72 I HN 0.310 nan 8.210 nan 0.000 0.552 73 K N 5.624 126.053 120.400 0.048 0.000 2.316 73 K HA 0.471 4.792 4.320 0.002 0.000 0.251 73 K C -0.981 175.672 176.600 0.089 0.000 0.934 73 K CA -1.034 55.292 56.287 0.064 0.000 0.802 73 K CB 2.630 35.165 32.500 0.059 0.000 1.171 73 K HN 0.332 nan 8.250 nan 0.000 0.426 74 L N 2.481 123.771 121.223 0.111 0.000 2.259 74 L HA 0.254 4.595 4.340 0.002 0.000 0.288 74 L C -0.298 176.655 176.870 0.138 0.000 1.051 74 L CA 0.170 55.103 54.840 0.155 0.000 0.824 74 L CB 0.405 42.580 42.059 0.192 0.000 1.206 74 L HN 0.458 nan 8.230 nan 0.000 0.429 75 E N 5.986 126.259 120.200 0.122 0.000 2.229 75 E HA 0.321 4.672 4.350 0.002 0.000 0.283 75 E C -1.040 175.611 176.600 0.084 0.000 1.030 75 E CA -0.325 56.131 56.400 0.093 0.000 0.836 75 E CB 1.211 30.948 29.700 0.062 0.000 1.068 75 E HN 0.564 nan 8.360 nan 0.000 0.401 76 L N 4.991 126.285 121.223 0.119 0.000 2.287 76 L HA 0.465 4.807 4.340 0.002 0.000 0.287 76 L C -0.263 176.670 176.870 0.103 0.000 1.022 76 L CA -0.568 54.366 54.840 0.157 0.000 0.814 76 L CB 0.752 43.013 42.059 0.335 0.000 1.217 76 L HN 0.414 nan 8.230 nan 0.000 0.420 77 I N 3.801 124.372 120.570 0.001 0.000 2.339 77 I HA 0.198 4.369 4.170 0.002 0.000 0.290 77 I C 0.064 176.237 176.117 0.093 0.000 0.994 77 I CA -0.424 60.874 61.300 -0.003 0.000 1.191 77 I CB 1.169 39.122 38.000 -0.079 0.000 1.343 77 I HN 0.617 nan 8.210 nan 0.000 0.458 78 E N 4.151 124.418 120.200 0.112 0.000 2.252 78 E HA -0.165 4.186 4.350 0.002 0.000 0.218 78 E C -2.287 174.506 176.600 0.322 0.000 1.253 78 E CA 0.133 56.636 56.400 0.170 0.000 0.705 78 E CB -1.195 28.600 29.700 0.158 0.000 1.172 78 E HN 0.371 nan 8.360 nan 0.000 0.369 79 P HA 0.245 nan 4.420 nan 0.000 0.276 79 P C -2.456 174.887 177.300 0.072 0.000 1.244 79 P CA -1.512 61.715 63.100 0.212 0.000 0.801 79 P CB 0.135 32.039 31.700 0.340 0.000 1.006 80 P HA 0.021 nan 4.420 nan 0.000 0.262 80 P C 0.790 178.160 177.300 0.117 0.000 1.182 80 P CA 0.588 63.627 63.100 -0.103 0.000 0.761 80 P CB 0.214 31.651 31.700 -0.437 0.000 0.795 81 E N 2.340 122.624 120.200 0.140 0.000 2.274 81 E HA -0.162 4.189 4.350 0.002 0.000 0.194 81 E C 1.136 177.854 176.600 0.197 0.000 0.996 81 E CA 1.147 57.648 56.400 0.167 0.000 0.840 81 E CB -0.251 29.497 29.700 0.080 0.000 0.772 81 E HN 0.418 nan 8.360 nan 0.000 0.491 82 E N -0.250 120.013 120.200 0.106 0.000 2.267 82 E HA -0.133 4.218 4.350 0.002 0.000 0.197 82 E C 1.547 178.157 176.600 0.016 0.000 0.998 82 E CA 1.118 57.546 56.400 0.048 0.000 0.830 82 E CB -0.215 29.486 29.700 0.002 0.000 0.751 82 E HN 0.303 nan 8.360 nan 0.000 0.491 83 A N -0.168 122.660 122.820 0.015 0.000 2.235 83 A HA 0.131 4.452 4.320 0.002 0.000 0.208 83 A C -0.032 177.304 177.584 -0.413 0.000 1.172 83 A CA 0.262 52.176 52.037 -0.205 0.000 0.786 83 A CB -0.124 18.696 19.000 -0.301 0.000 0.804 83 A HN 0.119 nan 8.150 nan 0.000 0.479 84 F N -1.959 117.974 119.950 -0.029 0.000 2.551 84 F HA 0.536 5.064 4.527 0.002 0.000 0.316 84 F C -0.281 175.513 175.800 -0.011 0.000 1.089 84 F CA -1.001 56.990 58.000 -0.014 0.000 0.915 84 F CB 2.343 41.340 39.000 -0.006 0.000 1.186 84 F HN -0.172 nan 8.300 nan 0.000 0.456 85 V N 2.485 122.492 119.914 0.155 0.000 2.483 85 V HA 0.458 4.579 4.120 0.002 0.000 0.297 85 V C -0.557 175.595 176.094 0.098 0.000 1.027 85 V CA -0.474 61.883 62.300 0.094 0.000 0.855 85 V CB 1.184 33.031 31.823 0.039 0.000 0.995 85 V HN 0.835 nan 8.190 nan 0.000 0.424 86 D N 4.831 125.279 120.400 0.079 0.000 2.811 86 D HA -0.146 4.495 4.640 0.002 0.000 0.231 86 D C 1.235 177.581 176.300 0.076 0.000 1.157 86 D CA 2.490 56.527 54.000 0.061 0.000 0.716 86 D CB -1.092 39.733 40.800 0.043 0.000 1.077 86 D HN 1.843 nan 8.370 nan 0.000 0.428 87 G N -1.326 107.542 108.800 0.113 0.000 2.205 87 G HA2 -0.332 3.629 3.960 0.002 0.000 0.261 87 G HA3 -0.332 3.629 3.960 0.002 0.000 0.261 87 G C 0.087 175.135 174.900 0.248 0.000 0.980 87 G CA 0.415 45.573 45.100 0.097 0.000 0.632 87 G HN 0.448 nan 8.290 nan 0.000 0.533 88 E N 0.215 120.571 120.200 0.260 0.000 2.216 88 E HA 0.450 4.801 4.350 0.002 0.000 0.279 88 E C 0.237 176.963 176.600 0.210 0.000 0.997 88 E CA -0.621 55.920 56.400 0.235 0.000 0.817 88 E CB 2.510 32.274 29.700 0.107 0.000 1.096 88 E HN 0.263 nan 8.360 nan 0.000 0.393 89 V N 4.807 124.756 119.914 0.059 0.000 2.655 89 V HA 0.041 4.162 4.120 0.002 0.000 0.300 89 V C 0.401 176.357 176.094 -0.229 0.000 1.044 89 V CA -0.056 61.996 62.300 -0.414 0.000 1.095 89 V CB 0.163 31.749 31.823 -0.396 0.000 0.952 89 V HN 0.533 nan 8.190 nan 0.000 0.485 90 I N 7.070 127.472 120.570 -0.279 0.000 2.741 90 I HA -0.043 4.128 4.170 0.002 0.000 0.288 90 I C 1.451 177.494 176.117 -0.123 0.000 1.192 90 I CA 0.124 61.331 61.300 -0.155 0.000 1.426 90 I CB 0.981 38.891 38.000 -0.150 0.000 1.367 90 I HN 0.555 nan 8.210 nan 0.000 0.563 91 V N 6.547 126.418 119.914 -0.072 0.000 2.324 91 V HA -0.278 3.843 4.120 0.002 0.000 0.250 91 V C 2.293 178.359 176.094 -0.047 0.000 1.060 91 V CA 2.508 64.779 62.300 -0.048 0.000 1.042 91 V CB -1.108 30.699 31.823 -0.026 0.000 0.650 91 V HN 1.095 nan 8.190 nan 0.000 0.450 92 G N -0.397 108.373 108.800 -0.051 0.000 2.408 92 G HA2 -0.176 3.785 3.960 0.002 0.000 0.217 92 G HA3 -0.176 3.785 3.960 0.002 0.000 0.217 92 G C 1.547 176.416 174.900 -0.051 0.000 1.150 92 G CA 0.851 45.926 45.100 -0.042 0.000 0.776 92 G HN 0.481 nan 8.290 nan 0.000 0.542 93 I N 0.268 120.787 120.570 -0.085 0.000 2.208 93 I HA -0.217 3.954 4.170 0.002 0.000 0.245 93 I C 2.836 178.905 176.117 -0.080 0.000 1.097 93 I CA 1.416 62.653 61.300 -0.106 0.000 1.363 93 I CB -0.337 37.553 38.000 -0.182 0.000 1.051 93 I HN 0.168 nan 8.210 nan 0.000 0.413 94 R N 1.308 121.763 120.500 -0.075 0.000 2.091 94 R HA -0.199 4.142 4.340 0.002 0.000 0.238 94 R C 2.106 178.408 176.300 0.002 0.000 1.136 94 R CA 1.714 57.797 56.100 -0.029 0.000 0.959 94 R CB -0.105 30.183 30.300 -0.020 0.000 0.856 94 R HN 0.444 nan 8.270 nan 0.000 0.437 95 E N 0.451 120.648 120.200 -0.004 0.000 2.077 95 E HA -0.201 4.150 4.350 0.002 0.000 0.193 95 E C 2.162 178.773 176.600 0.019 0.000 0.989 95 E CA 1.352 57.758 56.400 0.010 0.000 0.800 95 E CB -0.128 29.575 29.700 0.006 0.000 0.746 95 E HN 0.384 nan 8.360 nan 0.000 0.452 96 L N 0.744 121.971 121.223 0.007 0.000 2.017 96 L HA -0.210 4.131 4.340 0.002 0.000 0.208 96 L C 2.569 179.465 176.870 0.044 0.000 1.073 96 L CA 0.965 55.814 54.840 0.016 0.000 0.745 96 L CB -0.520 41.534 42.059 -0.008 0.000 0.894 96 L HN 0.157 nan 8.230 nan 0.000 0.432 97 L N -0.402 120.848 121.223 0.045 0.000 2.042 97 L HA -0.234 4.108 4.340 0.002 0.000 0.210 97 L C 2.588 179.565 176.870 0.178 0.000 1.076 97 L CA 1.389 56.293 54.840 0.107 0.000 0.749 97 L CB -0.558 41.555 42.059 0.091 0.000 0.893 97 L HN 0.327 nan 8.230 nan 0.000 0.432 98 E N -0.509 119.761 120.200 0.116 0.000 2.150 98 E HA -0.145 4.206 4.350 0.002 0.000 0.193 98 E C 2.292 178.943 176.600 0.085 0.000 0.985 98 E CA 1.280 57.740 56.400 0.101 0.000 0.814 98 E CB 0.013 29.749 29.700 0.060 0.000 0.752 98 E HN 0.398 nan 8.360 nan 0.000 0.466 99 S N 0.365 116.109 115.700 0.073 0.000 2.436 99 S HA -0.064 4.407 4.470 0.002 0.000 0.228 99 S C 2.170 176.821 174.600 0.085 0.000 1.014 99 S CA 0.327 58.559 58.200 0.054 0.000 0.950 99 S CB 0.108 63.329 63.200 0.034 0.000 0.784 99 S HN 0.043 nan 8.310 nan 0.000 0.504 100 V N 1.809 121.805 119.914 0.137 0.000 2.295 100 V HA -0.140 3.981 4.120 0.002 0.000 0.246 100 V C 2.240 178.479 176.094 0.242 0.000 1.049 100 V CA 1.542 63.961 62.300 0.199 0.000 1.024 100 V CB -0.557 31.409 31.823 0.238 0.000 0.648 100 V HN 0.370 nan 8.190 nan 0.000 0.447 101 L N 0.206 121.574 121.223 0.242 0.000 2.056 101 L HA -0.122 4.219 4.340 0.002 0.000 0.207 101 L C 2.604 179.474 176.870 0.001 0.000 1.078 101 L CA 2.002 56.843 54.840 0.001 0.000 0.749 101 L CB -0.776 41.151 42.059 -0.220 0.000 0.901 101 L HN 0.220 nan 8.230 nan 0.000 0.433 102 R N -0.420 120.100 120.500 0.034 0.000 2.094 102 R HA -0.219 4.122 4.340 0.002 0.000 0.239 102 R C 1.837 178.182 176.300 0.075 0.000 1.137 102 R CA 2.320 58.439 56.100 0.031 0.000 0.943 102 R CB -0.502 29.800 30.300 0.003 0.000 0.850 102 R HN 0.423 nan 8.270 nan 0.000 0.433 103 D N 0.237 120.686 120.400 0.081 0.000 2.117 103 D HA -0.104 4.537 4.640 0.002 0.000 0.198 103 D C 2.014 178.419 176.300 0.175 0.000 0.982 103 D CA 1.200 55.273 54.000 0.122 0.000 0.828 103 D CB -0.181 40.672 40.800 0.088 0.000 0.967 103 D HN 0.353 nan 8.370 nan 0.000 0.464 104 I N 0.525 121.183 120.570 0.146 0.000 2.226 104 I HA -0.214 3.957 4.170 0.002 0.000 0.245 104 I C 2.323 178.505 176.117 0.108 0.000 1.100 104 I CA 0.739 62.125 61.300 0.142 0.000 1.374 104 I CB -0.086 38.021 38.000 0.179 0.000 1.057 104 I HN -0.017 nan 8.210 nan 0.000 0.413 105 L N -0.704 120.563 121.223 0.073 0.000 2.109 105 L HA -0.175 4.166 4.340 0.002 0.000 0.207 105 L C 2.551 179.468 176.870 0.079 0.000 1.086 105 L CA 1.082 55.945 54.840 0.038 0.000 0.760 105 L CB -0.564 41.488 42.059 -0.011 0.000 0.910 105 L HN 0.187 nan 8.230 nan 0.000 0.437 106 F N 1.215 121.165 119.950 -0.001 0.000 2.046 106 F HA -0.263 4.265 4.527 0.002 0.000 0.297 106 F C 2.536 178.357 175.800 0.035 0.000 1.123 106 F CA 2.261 60.264 58.000 0.006 0.000 1.199 106 F CB -0.429 38.583 39.000 0.020 0.000 0.972 106 F HN -0.081 nan 8.300 nan 0.000 0.474 107 T N -0.206 114.479 114.554 0.219 0.000 2.708 107 T HA -0.123 4.228 4.350 0.002 0.000 0.266 107 T C 2.111 176.853 174.700 0.069 0.000 1.037 107 T CA 1.463 63.686 62.100 0.204 0.000 1.146 107 T CB -1.238 67.788 68.868 0.265 0.000 0.865 107 T HN 0.471 nan 8.240 nan 0.000 0.435 108 G N 0.844 109.676 108.800 0.052 0.000 2.462 108 G HA2 -0.184 3.777 3.960 0.002 0.000 0.220 108 G HA3 -0.184 3.777 3.960 0.002 0.000 0.220 108 G C 1.386 176.257 174.900 -0.049 0.000 1.121 108 G CA 0.642 45.754 45.100 0.020 0.000 0.758 108 G HN 0.518 nan 8.290 nan 0.000 0.559 109 E N -0.897 119.230 120.200 -0.122 0.000 2.400 109 E HA 0.151 4.503 4.350 0.002 0.000 0.195 109 E C 2.476 178.906 176.600 -0.282 0.000 1.012 109 E CA -0.031 56.265 56.400 -0.172 0.000 0.875 109 E CB 0.299 29.902 29.700 -0.161 0.000 0.859 109 E HN 0.300 nan 8.360 nan 0.000 0.498 110 R N -0.810 119.424 120.500 -0.443 0.000 2.287 110 R HA 0.149 4.490 4.340 0.002 0.000 0.197 110 R C -0.354 175.472 176.300 -0.789 0.000 0.900 110 R CA 0.226 55.879 56.100 -0.744 0.000 1.052 110 R CB 0.760 30.327 30.300 -1.222 0.000 1.117 110 R HN -0.001 nan 8.270 nan 0.000 0.568 111 Y N 0.728 120.975 120.300 -0.089 0.000 2.338 111 Y HA 0.276 4.828 4.550 0.002 0.000 0.333 111 Y C 0.227 176.123 175.900 -0.006 0.000 0.968 111 Y CA -1.485 56.598 58.100 -0.027 0.000 1.123 111 Y CB 1.646 40.106 38.460 0.000 0.000 1.165 111 Y HN -0.064 nan 8.280 nan 0.000 0.452 112 S N 0.754 116.539 115.700 0.141 0.000 2.600 112 S HA 0.092 4.563 4.470 0.002 0.000 0.265 112 S C 1.164 175.832 174.600 0.114 0.000 1.325 112 S CA -0.509 57.751 58.200 0.099 0.000 1.002 112 S CB 1.243 64.488 63.200 0.076 0.000 0.921 112 S HN 0.870 nan 8.310 nan 0.000 0.554 113 E N 0.496 120.748 120.200 0.087 0.000 2.153 113 E HA -0.179 4.172 4.350 0.002 0.000 0.194 113 E C 1.980 178.628 176.600 0.080 0.000 0.988 113 E CA 1.703 58.147 56.400 0.074 0.000 0.811 113 E CB -0.486 29.252 29.700 0.063 0.000 0.746 113 E HN 0.949 nan 8.360 nan 0.000 0.466 114 T N -1.029 113.599 114.554 0.123 0.000 2.821 114 T HA -0.142 4.210 4.350 0.002 0.000 0.267 114 T C 1.399 176.201 174.700 0.170 0.000 1.046 114 T CA 1.275 63.498 62.100 0.205 0.000 1.139 114 T CB -0.266 68.714 68.868 0.187 0.000 0.871 114 T HN 0.022 nan 8.240 nan 0.000 0.454 115 D N 1.657 122.139 120.400 0.136 0.000 2.097 115 D HA 0.002 4.643 4.640 0.002 0.000 0.195 115 D C 2.148 178.491 176.300 0.071 0.000 0.989 115 D CA 0.902 54.981 54.000 0.132 0.000 0.827 115 D CB -0.395 40.526 40.800 0.201 0.000 0.966 115 D HN 0.383 nan 8.370 nan 0.000 0.456 116 L N 0.486 121.737 121.223 0.046 0.000 2.141 116 L HA -0.101 4.240 4.340 0.002 0.000 0.209 116 L C 2.220 179.061 176.870 -0.049 0.000 1.094 116 L CA 1.076 55.909 54.840 -0.011 0.000 0.763 116 L CB -0.222 41.842 42.059 0.009 0.000 0.908 116 L HN -0.005 nan 8.230 nan 0.000 0.437 117 E N -1.372 118.759 120.200 -0.116 0.000 2.140 117 E HA -0.056 4.295 4.350 0.002 0.000 0.191 117 E C 1.456 177.811 176.600 -0.408 0.000 0.973 117 E CA 0.562 56.762 56.400 -0.333 0.000 0.829 117 E CB 0.294 29.644 29.700 -0.583 0.000 0.781 117 E HN 0.518 nan 8.360 nan 0.000 0.466 118 H N -1.040 118.061 119.070 0.051 0.000 2.893 118 H HA 0.372 4.929 4.556 0.002 0.000 0.270 118 H C 0.351 175.712 175.328 0.054 0.000 1.095 118 H CA 0.117 56.196 56.048 0.050 0.000 1.186 118 H CB 0.546 30.334 29.762 0.043 0.000 1.562 118 H HN 0.018 nan 8.280 nan 0.000 0.536 119 A N 1.907 124.807 122.820 0.134 0.000 2.327 119 A HA 0.161 4.482 4.320 0.002 0.000 0.255 119 A C 0.315 177.961 177.584 0.103 0.000 1.099 119 A CA -0.313 51.791 52.037 0.113 0.000 0.801 119 A CB 0.235 19.292 19.000 0.096 0.000 1.062 119 A HN 0.331 nan 8.150 nan 0.000 0.496 120 D N -0.017 120.441 120.400 0.096 0.000 2.361 120 D HA 0.106 4.747 4.640 0.002 0.000 0.239 120 D C 1.164 177.526 176.300 0.104 0.000 1.200 120 D CA 0.366 54.423 54.000 0.094 0.000 0.915 120 D CB 0.481 41.330 40.800 0.083 0.000 1.170 120 D HN 0.312 nan 8.370 nan 0.000 0.444 121 S N 0.535 116.299 115.700 0.107 0.000 2.368 121 S HA -0.279 4.192 4.470 0.002 0.000 0.226 121 S C 1.999 176.685 174.600 0.144 0.000 1.044 121 S CA 1.987 60.260 58.200 0.122 0.000 1.062 121 S CB -0.875 62.396 63.200 0.117 0.000 0.931 121 S HN 0.646 nan 8.310 nan 0.000 0.440 122 A N 0.114 123.019 122.820 0.142 0.000 1.933 122 A HA -0.053 4.268 4.320 0.002 0.000 0.218 122 A C 2.377 180.088 177.584 0.213 0.000 1.175 122 A CA 2.227 54.372 52.037 0.181 0.000 0.628 122 A CB -1.457 17.629 19.000 0.144 0.000 0.814 122 A HN 0.612 nan 8.150 nan 0.000 0.444 123 T N 0.624 115.274 114.554 0.160 0.000 2.708 123 T HA -0.085 4.266 4.350 0.002 0.000 0.266 123 T C 1.817 176.612 174.700 0.159 0.000 1.037 123 T CA 1.442 63.637 62.100 0.157 0.000 1.146 123 T CB -0.412 68.523 68.868 0.111 0.000 0.865 123 T HN 0.384 nan 8.240 nan 0.000 0.435 124 L N 0.703 122.002 121.223 0.127 0.000 2.012 124 L HA -0.151 4.190 4.340 0.002 0.000 0.210 124 L C 2.942 179.900 176.870 0.146 0.000 1.073 124 L CA 1.342 56.241 54.840 0.098 0.000 0.748 124 L CB -1.261 40.857 42.059 0.099 0.000 0.891 124 L HN 0.277 nan 8.230 nan 0.000 0.431 125 T N -2.186 112.493 114.554 0.208 0.000 2.746 125 T HA -0.240 4.111 4.350 0.002 0.000 0.267 125 T C 1.912 176.808 174.700 0.328 0.000 1.039 125 T CA 1.230 63.489 62.100 0.264 0.000 1.142 125 T CB -0.355 68.689 68.868 0.292 0.000 0.866 125 T HN 0.368 nan 8.240 nan 0.000 0.444 126 H N 0.438 119.679 119.070 0.285 0.000 2.457 126 H HA 0.032 4.589 4.556 0.002 0.000 0.294 126 H C 2.228 177.724 175.328 0.280 0.000 1.064 126 H CA 0.869 57.131 56.048 0.358 0.000 1.330 126 H CB -0.156 29.797 29.762 0.318 0.000 1.395 126 H HN 0.165 nan 8.280 nan 0.000 0.541 127 V N 0.290 120.335 119.914 0.219 0.000 2.287 127 V HA -0.248 3.874 4.120 0.002 0.000 0.248 127 V C 2.824 178.949 176.094 0.052 0.000 1.053 127 V CA 1.498 63.766 62.300 -0.052 0.000 1.027 127 V CB -0.613 30.983 31.823 -0.377 0.000 0.646 127 V HN 0.213 nan 8.190 nan 0.000 0.447 128 V N -0.436 119.534 119.914 0.093 0.000 2.255 128 V HA -0.295 3.826 4.120 0.002 0.000 0.247 128 V C 2.190 178.329 176.094 0.075 0.000 1.051 128 V CA 2.538 64.903 62.300 0.109 0.000 1.018 128 V CB -0.884 31.043 31.823 0.172 0.000 0.641 128 V HN 0.561 nan 8.190 nan 0.000 0.445 129 F N 1.770 121.619 119.950 -0.169 0.000 2.087 129 F HA -0.292 4.236 4.527 0.002 0.000 0.299 129 F C 2.197 177.846 175.800 -0.251 0.000 1.100 129 F CA 2.398 60.078 58.000 -0.533 0.000 1.226 129 F CB -0.617 37.919 39.000 -0.774 0.000 0.983 129 F HN 0.248 nan 8.300 nan 0.000 0.479 130 D N 0.250 120.553 120.400 -0.162 0.000 2.104 130 D HA -0.198 4.443 4.640 0.002 0.000 0.194 130 D C 2.286 178.536 176.300 -0.083 0.000 0.994 130 D CA 1.974 55.955 54.000 -0.032 0.000 0.830 130 D CB -0.343 40.741 40.800 0.473 0.000 0.959 130 D HN 0.442 nan 8.370 nan 0.000 0.452 131 I N -0.058 120.534 120.570 0.037 0.000 2.202 131 I HA -0.235 3.936 4.170 0.002 0.000 0.242 131 I C 2.473 178.434 176.117 -0.259 0.000 1.091 131 I CA 0.610 61.855 61.300 -0.092 0.000 1.368 131 I CB -0.186 37.868 38.000 0.090 0.000 1.058 131 I HN 0.045 nan 8.210 nan 0.000 0.410 132 L N 0.255 121.356 121.223 -0.204 0.000 2.079 132 L HA -0.230 4.111 4.340 0.002 0.000 0.210 132 L C 2.777 179.469 176.870 -0.296 0.000 1.081 132 L CA 1.381 56.105 54.840 -0.194 0.000 0.752 132 L CB -0.601 41.400 42.059 -0.096 0.000 0.896 132 L HN 0.246 nan 8.230 nan 0.000 0.433 133 R N 0.491 120.703 120.500 -0.482 0.000 2.073 133 R HA -0.203 4.138 4.340 0.002 0.000 0.234 133 R C 2.212 178.272 176.300 -0.400 0.000 1.134 133 R CA 1.842 57.636 56.100 -0.509 0.000 0.952 133 R CB -0.385 29.443 30.300 -0.787 0.000 0.850 133 R HN 0.401 nan 8.270 nan 0.000 0.433 134 N N 0.228 118.622 118.700 -0.510 0.000 2.149 134 N HA -0.165 4.576 4.740 0.002 0.000 0.188 134 N C 1.303 176.578 175.510 -0.391 0.000 1.019 134 N CA 1.354 54.053 53.050 -0.586 0.000 0.857 134 N CB -0.052 37.632 38.487 -1.339 0.000 0.997 134 N HN 0.361 nan 8.380 nan 0.000 0.426 135 A N 0.837 123.460 122.820 -0.327 0.000 2.239 135 A HA 0.035 4.356 4.320 0.002 0.000 0.209 135 A C 0.717 178.216 177.584 -0.142 0.000 1.171 135 A CA 0.223 52.142 52.037 -0.195 0.000 0.768 135 A CB -0.251 18.660 19.000 -0.149 0.000 0.790 135 A HN 0.467 nan 8.150 nan 0.000 0.478 136 R N -1.471 118.930 120.500 -0.164 0.000 3.525 136 R HA -0.156 4.185 4.340 0.002 0.000 0.276 136 R C 0.819 177.066 176.300 -0.089 0.000 1.116 136 R CA 0.945 56.971 56.100 -0.124 0.000 0.745 136 R CB -2.809 27.437 30.300 -0.091 0.000 1.185 136 R HN 0.745 nan 8.270 nan 0.000 0.454 137 T N -3.025 111.473 114.554 -0.092 0.000 3.060 137 T HA 0.267 4.618 4.350 0.002 0.000 0.249 137 T C 0.712 175.407 174.700 -0.008 0.000 1.079 137 T CA -0.130 61.947 62.100 -0.038 0.000 1.013 137 T CB 0.387 69.242 68.868 -0.022 0.000 0.975 137 T HN 0.200 nan 8.240 nan 0.000 0.518 138 L N 2.274 123.462 121.223 -0.060 0.000 2.257 138 L HA 0.531 4.872 4.340 0.002 0.000 0.290 138 L C 0.071 176.852 176.870 -0.147 0.000 1.044 138 L CA -0.783 54.024 54.840 -0.054 0.000 0.810 138 L CB 0.964 42.946 42.059 -0.128 0.000 1.193 138 L HN -0.015 nan 8.230 nan 0.000 0.425 139 R N 4.097 124.576 120.500 -0.035 0.000 2.310 139 R HA 0.278 4.619 4.340 0.002 0.000 0.316 139 R C -1.923 174.402 176.300 0.041 0.000 1.004 139 R CA -1.623 54.463 56.100 -0.023 0.000 0.900 139 R CB 1.509 31.834 30.300 0.042 0.000 1.152 139 R HN 0.326 nan 8.270 nan 0.000 0.513 140 P HA -0.091 nan 4.420 nan 0.000 0.226 140 P C 0.488 177.910 177.300 0.203 0.000 1.153 140 P CA 0.937 64.101 63.100 0.107 0.000 0.777 140 P CB 0.391 32.080 31.700 -0.018 0.000 0.794 141 Q N -0.667 119.211 119.800 0.130 0.000 2.220 141 Q HA 0.113 4.454 4.340 0.002 0.000 0.205 141 Q C -0.049 176.029 176.000 0.130 0.000 0.865 141 Q CA 0.021 55.899 55.803 0.126 0.000 0.960 141 Q CB 0.328 29.108 28.738 0.069 0.000 1.097 141 Q HN 0.383 nan 8.270 nan 0.000 0.493 142 E N 0.845 121.142 120.200 0.162 0.000 2.179 142 E HA 0.214 4.566 4.350 0.002 0.000 0.275 142 E C -0.725 175.927 176.600 0.087 0.000 0.945 142 E CA -0.322 56.139 56.400 0.101 0.000 0.792 142 E CB 1.617 31.364 29.700 0.079 0.000 1.125 142 E HN 0.181 nan 8.360 nan 0.000 0.397 143 E N 2.483 122.627 120.200 -0.094 0.000 2.345 143 E HA 0.181 4.532 4.350 0.002 0.000 0.259 143 E C -2.300 174.025 176.600 -0.458 0.000 1.117 143 E CA -1.942 54.198 56.400 -0.433 0.000 0.913 143 E CB 0.251 29.704 29.700 -0.411 0.000 1.057 143 E HN 0.145 nan 8.360 nan 0.000 0.432 144 P HA -0.085 nan 4.420 nan 0.000 0.260 144 P C -0.512 176.485 177.300 -0.504 0.000 1.172 144 P CA 0.713 63.203 63.100 -1.016 0.000 0.760 144 P CB 0.235 31.401 31.700 -0.890 0.000 0.773 145 N N 1.134 119.693 118.700 -0.236 0.000 1.997 145 N HA 0.144 4.885 4.740 0.002 0.000 0.225 145 N C -0.553 175.033 175.510 0.126 0.000 1.383 145 N CA -0.168 52.871 53.050 -0.018 0.000 0.770 145 N CB -0.310 38.155 38.487 -0.038 0.000 1.178 145 N HN 0.166 nan 8.380 nan 0.000 0.515 146 M N 1.944 121.764 119.600 0.367 0.000 2.088 146 M HA 0.458 4.939 4.480 0.002 0.000 0.346 146 M C -1.496 174.836 176.300 0.054 0.000 1.111 146 M CA -0.843 54.554 55.300 0.162 0.000 1.017 146 M CB 1.203 33.846 32.600 0.072 0.000 1.568 146 M HN -0.036 nan 8.290 nan 0.000 0.445 147 V N 6.360 126.278 119.914 0.007 0.000 2.370 147 V HA 0.410 4.531 4.120 0.002 0.000 0.279 147 V C -0.339 175.701 176.094 -0.091 0.000 1.029 147 V CA -0.862 61.407 62.300 -0.051 0.000 0.870 147 V CB 1.301 33.102 31.823 -0.037 0.000 0.984 147 V HN 0.615 nan 8.190 nan 0.000 0.451 148 V N 4.555 124.350 119.914 -0.198 0.000 2.461 148 V HA 0.242 4.363 4.120 0.002 0.000 0.275 148 V C 0.115 175.964 176.094 -0.407 0.000 1.047 148 V CA -0.171 61.951 62.300 -0.296 0.000 0.955 148 V CB 1.190 32.733 31.823 -0.468 0.000 0.988 148 V HN 1.007 nan 8.190 nan 0.000 0.471 149 C N 5.677 124.839 119.300 -0.230 0.000 2.345 149 C HA 0.615 5.076 4.460 0.002 0.000 0.323 149 C C -0.564 174.470 174.990 0.073 0.000 1.276 149 C CA -1.106 57.868 59.018 -0.074 0.000 1.543 149 C CB 0.520 28.375 27.740 0.192 0.000 2.211 149 C HN 0.835 nan 8.230 nan 0.000 0.493 150 W N 1.937 123.224 121.300 -0.021 0.000 2.761 150 W HA 0.733 5.394 4.660 0.002 0.000 0.340 150 W C 0.339 176.928 176.519 0.118 0.000 1.072 150 W CA -0.273 57.039 57.345 -0.054 0.000 1.215 150 W CB 1.824 31.174 29.460 -0.183 0.000 1.420 150 W HN 1.073 nan 8.180 nan 0.000 0.519 151 G N 0.021 108.999 108.800 0.297 0.000 2.322 151 G HA2 0.441 4.402 3.960 0.002 0.000 0.295 151 G HA3 0.441 4.402 3.960 0.002 0.000 0.295 151 G C -0.849 174.091 174.900 0.067 0.000 1.369 151 G CA -0.381 44.845 45.100 0.210 0.000 0.821 151 G HN 0.590 nan 8.290 nan 0.000 0.536 152 G N -1.113 107.678 108.800 -0.014 0.000 2.483 152 G HA2 0.443 4.404 3.960 0.002 0.000 0.248 152 G HA3 0.443 4.404 3.960 0.002 0.000 0.248 152 G C 0.975 175.859 174.900 -0.027 0.000 1.248 152 G CA 0.628 45.686 45.100 -0.070 0.000 0.838 152 G HN 1.121 nan 8.290 nan 0.000 0.566 153 H N -0.100 118.921 119.070 -0.082 0.000 2.502 153 H HA 0.044 4.601 4.556 0.002 0.000 0.283 153 H C 0.572 175.855 175.328 -0.075 0.000 1.015 153 H CA 1.001 57.013 56.048 -0.060 0.000 1.298 153 H CB 0.330 30.060 29.762 -0.053 0.000 1.411 153 H HN 0.286 nan 8.280 nan 0.000 0.556 154 S N 1.606 116.861 115.700 -0.742 0.000 2.516 154 S HA 0.526 4.998 4.470 0.002 0.000 0.268 154 S C -0.205 174.204 174.600 -0.319 0.000 1.251 154 S CA -0.877 56.978 58.200 -0.575 0.000 1.153 154 S CB -0.761 62.013 63.200 -0.709 0.000 1.009 154 S HN 0.452 nan 8.310 nan 0.000 0.479 155 I N 1.971 122.412 120.570 -0.214 0.000 2.828 155 I HA 0.694 4.865 4.170 0.002 0.000 0.302 155 I C -0.130 175.924 176.117 -0.106 0.000 1.101 155 I CA -1.265 59.947 61.300 -0.147 0.000 1.031 155 I CB 1.831 39.768 38.000 -0.105 0.000 1.231 155 I HN 0.494 nan 8.210 nan 0.000 0.427 156 N N 2.429 121.082 118.700 -0.080 0.000 2.327 156 N HA 0.107 4.848 4.740 0.002 0.000 0.257 156 N C 0.479 175.986 175.510 -0.005 0.000 1.281 156 N CA -0.144 52.874 53.050 -0.052 0.000 0.942 156 N CB 0.310 38.770 38.487 -0.046 0.000 1.199 156 N HN 0.658 nan 8.380 nan 0.000 0.532 157 E N -0.490 119.712 120.200 0.004 0.000 2.077 157 E HA -0.071 4.280 4.350 0.002 0.000 0.193 157 E C 1.823 178.467 176.600 0.073 0.000 0.989 157 E CA 0.816 57.246 56.400 0.051 0.000 0.800 157 E CB -0.204 29.511 29.700 0.025 0.000 0.746 157 E HN 0.539 nan 8.360 nan 0.000 0.452 158 I N 1.318 121.910 120.570 0.036 0.000 2.179 158 I HA -0.227 3.944 4.170 0.002 0.000 0.242 158 I C 2.168 178.313 176.117 0.048 0.000 1.088 158 I CA 1.263 62.584 61.300 0.035 0.000 1.357 158 I CB -1.129 36.876 38.000 0.008 0.000 1.051 158 I HN 0.158 nan 8.210 nan 0.000 0.409 159 E N -0.178 120.035 120.200 0.022 0.000 2.072 159 E HA -0.256 4.095 4.350 0.002 0.000 0.191 159 E C 2.237 178.851 176.600 0.023 0.000 0.985 159 E CA 1.191 57.599 56.400 0.012 0.000 0.801 159 E CB -0.320 29.351 29.700 -0.049 0.000 0.750 159 E HN 0.464 nan 8.360 nan 0.000 0.452 160 Y N 2.181 122.433 120.300 -0.081 0.000 2.181 160 Y HA -0.250 4.301 4.550 0.002 0.000 0.288 160 Y C 2.362 178.214 175.900 -0.080 0.000 1.146 160 Y CA 1.957 59.993 58.100 -0.106 0.000 1.164 160 Y CB -0.046 38.357 38.460 -0.094 0.000 0.982 160 Y HN -0.171 nan 8.280 nan 0.000 0.515 161 K N -1.157 119.205 120.400 -0.064 0.000 2.063 161 K HA -0.290 4.031 4.320 0.002 0.000 0.208 161 K C 2.124 178.666 176.600 -0.096 0.000 1.048 161 K CA 1.783 58.005 56.287 -0.109 0.000 0.928 161 K CB -0.728 31.777 32.500 0.010 0.000 0.713 161 K HN 0.461 nan 8.250 nan 0.000 0.442 162 Y N 1.821 122.044 120.300 -0.128 0.000 2.224 162 Y HA -0.237 4.315 4.550 0.002 0.000 0.289 162 Y C 2.451 178.274 175.900 -0.128 0.000 1.146 162 Y CA 2.304 60.365 58.100 -0.064 0.000 1.182 162 Y CB -0.555 37.910 38.460 0.008 0.000 0.983 162 Y HN 0.344 nan 8.280 nan 0.000 0.524 163 T N -2.082 112.281 114.554 -0.318 0.000 2.788 163 T HA -0.178 4.173 4.350 0.002 0.000 0.268 163 T C 1.800 176.257 174.700 -0.405 0.000 1.044 163 T CA 1.593 63.291 62.100 -0.670 0.000 1.139 163 T CB -0.319 67.952 68.868 -0.995 0.000 0.867 163 T HN 0.303 nan 8.240 nan 0.000 0.454 164 K N 0.892 121.041 120.400 -0.419 0.000 2.057 164 K HA -0.066 4.255 4.320 0.002 0.000 0.206 164 K C 2.142 178.658 176.600 -0.141 0.000 1.050 164 K CA 1.447 57.555 56.287 -0.299 0.000 0.935 164 K CB -0.257 32.025 32.500 -0.364 0.000 0.715 164 K HN 0.371 nan 8.250 nan 0.000 0.439 165 D N 0.914 121.228 120.400 -0.143 0.000 2.097 165 D HA -0.125 4.516 4.640 0.002 0.000 0.195 165 D C 2.055 178.406 176.300 0.086 0.000 0.989 165 D CA 0.874 54.863 54.000 -0.018 0.000 0.827 165 D CB -0.302 40.459 40.800 -0.064 0.000 0.966 165 D HN -0.098 nan 8.370 nan 0.000 0.456 166 V N 1.035 120.886 119.914 -0.105 0.000 2.287 166 V HA -0.187 3.934 4.120 0.002 0.000 0.248 166 V C 2.549 178.683 176.094 0.067 0.000 1.053 166 V CA 2.098 64.386 62.300 -0.020 0.000 1.027 166 V CB -1.035 30.813 31.823 0.041 0.000 0.646 166 V HN 0.252 nan 8.190 nan 0.000 0.447 167 G N -1.416 107.410 108.800 0.042 0.000 2.446 167 G HA2 -0.355 3.607 3.960 0.002 0.000 0.217 167 G HA3 -0.355 3.607 3.960 0.002 0.000 0.217 167 G C 1.514 176.413 174.900 -0.002 0.000 1.168 167 G CA 1.205 46.319 45.100 0.023 0.000 0.771 167 G HN 0.556 nan 8.290 nan 0.000 0.551 168 Y N 1.370 121.603 120.300 -0.110 0.000 2.081 168 Y HA -0.281 4.270 4.550 0.002 0.000 0.280 168 Y C 2.769 178.553 175.900 -0.193 0.000 1.163 168 Y CA 2.460 60.454 58.100 -0.177 0.000 1.135 168 Y CB -0.721 37.596 38.460 -0.238 0.000 0.970 168 Y HN 0.417 nan 8.280 nan 0.000 0.498 169 H N -0.631 118.311 119.070 -0.213 0.000 2.423 169 H HA -0.080 4.477 4.556 0.002 0.000 0.297 169 H C 2.293 177.494 175.328 -0.211 0.000 1.075 169 H CA 1.931 57.808 56.048 -0.284 0.000 1.342 169 H CB -0.211 29.487 29.762 -0.106 0.000 1.395 169 H HN 0.370 nan 8.280 nan 0.000 0.530 170 I N -0.241 120.314 120.570 -0.025 0.000 2.226 170 I HA -0.193 3.978 4.170 0.002 0.000 0.245 170 I C 2.723 178.807 176.117 -0.055 0.000 1.100 170 I CA 1.248 62.534 61.300 -0.024 0.000 1.374 170 I CB -0.481 37.519 38.000 -0.000 0.000 1.057 170 I HN 0.369 nan 8.210 nan 0.000 0.413 171 G N 0.945 109.659 108.800 -0.142 0.000 2.442 171 G HA2 -0.199 3.762 3.960 0.002 0.000 0.219 171 G HA3 -0.199 3.762 3.960 0.002 0.000 0.219 171 G C 1.723 176.590 174.900 -0.056 0.000 1.141 171 G CA 0.433 45.434 45.100 -0.164 0.000 0.763 171 G HN 0.273 nan 8.290 nan 0.000 0.554 172 L N -0.073 120.993 121.223 -0.262 0.000 2.191 172 L HA 0.010 4.351 4.340 0.002 0.000 0.212 172 L C 2.579 179.359 176.870 -0.150 0.000 1.103 172 L CA 0.564 55.249 54.840 -0.258 0.000 0.769 172 L CB -0.142 41.653 42.059 -0.440 0.000 0.908 172 L HN 0.098 nan 8.230 nan 0.000 0.438 173 R N 0.245 120.672 120.500 -0.122 0.000 2.319 173 R HA 0.117 4.458 4.340 0.002 0.000 0.204 173 R C 1.227 177.517 176.300 -0.016 0.000 0.954 173 R CA 0.702 56.723 56.100 -0.132 0.000 1.066 173 R CB -0.456 29.779 30.300 -0.108 0.000 0.991 173 R HN 0.413 nan 8.270 nan 0.000 0.486 174 G N 1.071 109.884 108.800 0.021 0.000 2.143 174 G HA2 -0.266 3.696 3.960 0.002 0.000 0.248 174 G HA3 -0.266 3.696 3.960 0.002 0.000 0.248 174 G C 0.085 175.010 174.900 0.042 0.000 0.991 174 G CA 0.124 45.239 45.100 0.025 0.000 0.689 174 G HN 0.240 nan 8.290 nan 0.000 0.522 175 L N -0.224 121.066 121.223 0.111 0.000 2.375 175 L HA 0.528 4.869 4.340 0.002 0.000 0.268 175 L C 0.401 177.354 176.870 0.138 0.000 1.058 175 L CA -1.276 53.617 54.840 0.089 0.000 0.803 175 L CB 0.835 42.937 42.059 0.072 0.000 1.212 175 L HN 0.004 nan 8.230 nan 0.000 0.451 176 N N 1.006 119.735 118.700 0.048 0.000 2.482 176 N HA 0.519 5.260 4.740 0.002 0.000 0.279 176 N C -0.807 174.693 175.510 -0.017 0.000 1.182 176 N CA -0.457 52.588 53.050 -0.008 0.000 0.969 176 N CB 1.914 40.369 38.487 -0.053 0.000 1.201 176 N HN 0.261 nan 8.380 nan 0.000 0.523 177 I N 0.665 121.198 120.570 -0.062 0.000 2.433 177 I HA 0.268 4.439 4.170 0.002 0.000 0.292 177 I C -0.071 176.079 176.117 0.054 0.000 1.001 177 I CA -0.661 60.647 61.300 0.013 0.000 1.119 177 I CB 1.179 39.222 38.000 0.073 0.000 1.289 177 I HN 0.398 nan 8.210 nan 0.000 0.438 178 C N 6.540 125.886 119.300 0.076 0.000 2.369 178 C HA 0.855 5.316 4.460 0.002 0.000 0.322 178 C C 0.336 175.449 174.990 0.206 0.000 1.258 178 C CA 0.102 59.205 59.018 0.142 0.000 1.487 178 C CB 0.493 28.317 27.740 0.140 0.000 2.165 178 C HN 1.029 nan 8.230 nan 0.000 0.483 179 T N 1.584 116.306 114.554 0.279 0.000 2.864 179 T HA 0.612 4.963 4.350 0.002 0.000 0.289 179 T C 0.728 175.719 174.700 0.485 0.000 1.082 179 T CA 0.147 62.456 62.100 0.349 0.000 1.009 179 T CB 1.372 70.386 68.868 0.243 0.000 1.234 179 T HN 1.007 nan 8.240 nan 0.000 0.526 180 G N -0.491 108.621 108.800 0.521 0.000 3.262 180 G HA2 0.430 4.391 3.960 0.002 0.000 0.228 180 G HA3 0.430 4.391 3.960 0.002 0.000 0.228 180 G C 0.572 175.605 174.900 0.222 0.000 1.197 180 G CA -0.028 45.357 45.100 0.475 0.000 0.819 180 G HN 1.259 nan 8.290 nan 0.000 0.531 181 C N -2.875 116.532 119.300 0.179 0.000 0.168 181 C HA 0.296 4.758 4.460 0.002 0.000 0.017 181 C C 1.301 176.345 174.990 0.090 0.000 0.171 181 C CA -0.287 58.796 59.018 0.109 0.000 0.499 181 C CB -0.897 26.885 27.740 0.071 0.000 3.212 181 C HN 2.270 nan 8.230 nan 0.000 1.118 182 G N 1.065 109.900 108.800 0.058 0.000 2.710 182 G HA2 0.288 4.249 3.960 0.002 0.000 0.668 182 G HA3 0.288 4.249 3.960 0.002 0.000 0.668 182 G C -2.431 172.505 174.900 0.059 0.000 1.320 182 G CA -0.132 44.996 45.100 0.046 0.000 0.860 182 G HN 1.071 nan 8.290 nan 0.000 0.538 183 P HA 0.529 nan 4.420 nan 0.000 0.307 183 P C 1.424 178.759 177.300 0.058 0.000 1.306 183 P CA 1.507 64.628 63.100 0.035 0.000 0.742 183 P CB 0.118 31.820 31.700 0.003 0.000 1.349 184 G N -0.001 108.809 108.800 0.017 0.000 2.591 184 G HA2 -0.326 3.636 3.960 0.002 0.000 0.298 184 G HA3 -0.326 3.636 3.960 0.002 0.000 0.298 184 G C 1.171 176.164 174.900 0.153 0.000 1.195 184 G CA 1.133 46.270 45.100 0.061 0.000 0.989 184 G HN 0.692 nan 8.290 nan 0.000 0.551 185 A N -0.597 122.248 122.820 0.041 0.000 2.168 185 A HA 0.399 4.720 4.320 0.002 0.000 0.215 185 A C 2.335 179.934 177.584 0.024 0.000 1.152 185 A CA 2.076 54.069 52.037 -0.073 0.000 0.716 185 A CB -0.312 18.636 19.000 -0.088 0.000 0.794 185 A HN 0.630 nan 8.150 nan 0.000 0.465 186 M N -1.542 118.114 119.600 0.093 0.000 2.495 186 M HA 0.139 4.620 4.480 0.002 0.000 0.237 186 M C 1.779 178.147 176.300 0.114 0.000 1.131 186 M CA 0.716 56.094 55.300 0.130 0.000 1.032 186 M CB 0.277 32.965 32.600 0.146 0.000 1.513 186 M HN 0.399 nan 8.290 nan 0.000 0.488 187 K N 0.061 120.527 120.400 0.109 0.000 2.380 187 K HA 0.158 4.479 4.320 0.002 0.000 0.200 187 K C 1.913 178.565 176.600 0.087 0.000 1.201 187 K CA 0.691 57.049 56.287 0.118 0.000 0.916 187 K CB -0.020 32.570 32.500 0.150 0.000 1.187 187 K HN 0.195 nan 8.250 nan 0.000 0.498 188 G N 2.358 111.183 108.800 0.042 0.000 2.529 188 G HA2 -0.223 3.738 3.960 0.002 0.000 0.219 188 G HA3 -0.223 3.738 3.960 0.002 0.000 0.219 188 G C -1.101 173.674 174.900 -0.209 0.000 1.177 188 G CA 1.003 45.919 45.100 -0.308 0.000 0.773 188 G HN 0.316 nan 8.290 nan 0.000 0.573 189 P HA -0.092 nan 4.420 nan 0.000 0.216 189 P C 2.186 179.503 177.300 0.028 0.000 1.150 189 P CA 1.264 64.349 63.100 -0.025 0.000 0.837 189 P CB -0.111 31.640 31.700 0.085 0.000 0.786 190 M N -1.072 118.568 119.600 0.067 0.000 2.117 190 M HA -0.175 4.306 4.480 0.002 0.000 0.262 190 M C 2.016 178.320 176.300 0.007 0.000 1.065 190 M CA 1.866 57.241 55.300 0.125 0.000 1.114 190 M CB -0.636 32.040 32.600 0.127 0.000 1.361 190 M HN -0.107 nan 8.290 nan 0.000 0.408 191 K N 0.035 120.413 120.400 -0.037 0.000 2.032 191 K HA -0.120 4.201 4.320 0.002 0.000 0.209 191 K C 2.097 178.665 176.600 -0.054 0.000 1.048 191 K CA 1.536 57.786 56.287 -0.062 0.000 0.927 191 K CB -0.603 31.874 32.500 -0.040 0.000 0.712 191 K HN 0.462 nan 8.250 nan 0.000 0.441 192 G N 1.287 110.054 108.800 -0.055 0.000 2.421 192 G HA2 -0.275 3.686 3.960 0.002 0.000 0.216 192 G HA3 -0.275 3.686 3.960 0.002 0.000 0.216 192 G C 1.662 176.572 174.900 0.017 0.000 1.171 192 G CA 1.050 46.142 45.100 -0.013 0.000 0.775 192 G HN 0.367 nan 8.290 nan 0.000 0.543 193 A N 0.237 123.041 122.820 -0.026 0.000 1.940 193 A HA -0.042 4.279 4.320 0.002 0.000 0.219 193 A C 2.509 179.979 177.584 -0.189 0.000 1.176 193 A CA 2.470 54.403 52.037 -0.173 0.000 0.631 193 A CB -1.016 17.893 19.000 -0.152 0.000 0.814 193 A HN 0.306 nan 8.150 nan 0.000 0.446 194 T N 0.590 115.147 114.554 0.006 0.000 2.665 194 T HA -0.164 4.187 4.350 0.002 0.000 0.268 194 T C 1.770 176.508 174.700 0.062 0.000 1.035 194 T CA 1.654 63.775 62.100 0.035 0.000 1.151 194 T CB -0.317 68.489 68.868 -0.104 0.000 0.862 194 T HN 0.360 nan 8.240 nan 0.000 0.438 195 I N 1.243 121.843 120.570 0.049 0.000 2.202 195 I HA -0.035 4.136 4.170 0.002 0.000 0.242 195 I C 2.946 179.152 176.117 0.148 0.000 1.091 195 I CA 1.395 62.753 61.300 0.097 0.000 1.368 195 I CB -1.882 36.171 38.000 0.088 0.000 1.058 195 I HN 0.314 nan 8.210 nan 0.000 0.410 196 G N 0.089 108.955 108.800 0.110 0.000 2.418 196 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 196 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 196 G C 1.589 176.511 174.900 0.036 0.000 1.158 196 G CA 0.752 45.804 45.100 -0.080 0.000 0.771 196 G HN 0.476 nan 8.290 nan 0.000 0.545 197 H N 0.304 119.388 119.070 0.024 0.000 2.387 197 H HA 0.049 4.606 4.556 0.002 0.000 0.299 197 H C 2.960 178.309 175.328 0.035 0.000 1.090 197 H CA 0.481 56.549 56.048 0.034 0.000 1.332 197 H CB 0.173 29.995 29.762 0.101 0.000 1.386 197 H HN 0.451 nan 8.280 nan 0.000 0.516 198 A N 1.501 124.427 122.820 0.177 0.000 1.898 198 A HA -0.168 4.153 4.320 0.002 0.000 0.216 198 A C 2.119 179.748 177.584 0.074 0.000 1.181 198 A CA 1.376 53.477 52.037 0.106 0.000 0.620 198 A CB -0.217 18.832 19.000 0.083 0.000 0.819 198 A HN 0.298 nan 8.150 nan 0.000 0.442 199 K N -0.639 119.806 120.400 0.075 0.000 2.147 199 K HA -0.098 4.223 4.320 0.002 0.000 0.205 199 K C 1.558 178.175 176.600 0.029 0.000 1.049 199 K CA 1.173 57.492 56.287 0.052 0.000 0.936 199 K CB -0.051 32.488 32.500 0.064 0.000 0.722 199 K HN 0.421 nan 8.250 nan 0.000 0.446 200 Q N 0.338 120.156 119.800 0.030 0.000 2.280 200 Q HA 0.081 4.422 4.340 0.002 0.000 0.201 200 Q C -0.383 175.621 176.000 0.007 0.000 0.890 200 Q CA 0.035 55.843 55.803 0.009 0.000 0.947 200 Q CB 0.771 29.510 28.738 0.001 0.000 1.081 200 Q HN 0.144 nan 8.270 nan 0.000 0.502 201 R N -0.410 120.103 120.500 0.021 0.000 3.416 201 R HA -0.135 4.206 4.340 0.002 0.000 0.263 201 R C -0.539 175.758 176.300 -0.005 0.000 1.053 201 R CA 0.226 56.334 56.100 0.014 0.000 0.705 201 R CB -3.058 27.246 30.300 0.006 0.000 1.124 201 R HN 0.029 nan 8.270 nan 0.000 0.444 202 V N 1.058 120.963 119.914 -0.015 0.000 2.485 202 V HA -0.045 4.076 4.120 0.002 0.000 0.287 202 V C 2.117 178.173 176.094 -0.064 0.000 1.022 202 V CA 0.644 62.889 62.300 -0.092 0.000 1.067 202 V CB 1.366 33.026 31.823 -0.270 0.000 0.967 202 V HN 0.342 nan 8.190 nan 0.000 0.479 203 E N 4.200 124.364 120.200 -0.059 0.000 2.008 203 E HA -0.016 4.335 4.350 0.002 0.000 0.191 203 E C 1.470 178.056 176.600 -0.023 0.000 0.986 203 E CA 0.953 57.336 56.400 -0.028 0.000 0.807 203 E CB -0.039 29.647 29.700 -0.025 0.000 0.766 203 E HN 0.809 nan 8.360 nan 0.000 0.450 204 G N 0.537 109.308 108.800 -0.048 0.000 3.963 204 G HA2 0.436 4.397 3.960 0.002 0.000 0.315 204 G HA3 0.436 4.397 3.960 0.002 0.000 0.315 204 G C -0.130 174.723 174.900 -0.078 0.000 1.254 204 G CA -0.060 45.020 45.100 -0.034 0.000 1.395 204 G HN 0.279 nan 8.290 nan 0.000 0.538 205 G N 0.885 109.639 108.800 -0.076 0.000 2.398 205 G HA2 0.428 4.389 3.960 0.002 0.000 0.246 205 G HA3 0.428 4.389 3.960 0.002 0.000 0.246 205 G C 0.012 174.821 174.900 -0.151 0.000 1.289 205 G CA -0.605 44.377 45.100 -0.197 0.000 0.869 205 G HN 0.529 nan 8.290 nan 0.000 0.543 206 R N 1.286 121.590 120.500 -0.327 0.000 2.343 206 R HA 0.283 4.624 4.340 0.002 0.000 0.320 206 R C -1.469 174.597 176.300 -0.391 0.000 0.956 206 R CA -0.518 55.460 56.100 -0.203 0.000 0.836 206 R CB 1.625 31.870 30.300 -0.093 0.000 1.151 206 R HN 0.611 nan 8.270 nan 0.000 0.450 207 Y N 3.218 123.568 120.300 0.083 0.000 2.712 207 Y HA 0.230 4.781 4.550 0.002 0.000 0.328 207 Y C -0.362 175.577 175.900 0.065 0.000 0.995 207 Y CA -0.966 57.181 58.100 0.078 0.000 1.283 207 Y CB 1.001 39.501 38.460 0.067 0.000 1.092 207 Y HN 0.358 nan 8.280 nan 0.000 0.519 208 L N 3.201 124.508 121.223 0.140 0.000 2.265 208 L HA 0.737 5.078 4.340 0.002 0.000 0.288 208 L C 0.362 177.309 176.870 0.128 0.000 1.058 208 L CA -0.087 54.818 54.840 0.109 0.000 0.809 208 L CB 0.591 42.695 42.059 0.074 0.000 1.179 208 L HN 0.611 nan 8.230 nan 0.000 0.429 209 G N 6.495 115.357 108.800 0.103 0.000 2.368 209 G HA2 0.573 4.534 3.960 0.002 0.000 0.320 209 G HA3 0.573 4.534 3.960 0.002 0.000 0.320 209 G C -1.174 173.753 174.900 0.045 0.000 1.158 209 G CA -0.587 44.574 45.100 0.102 0.000 0.912 209 G HN 0.589 nan 8.290 nan 0.000 0.456 210 L N 2.116 123.347 121.223 0.014 0.000 2.313 210 L HA 0.650 4.991 4.340 0.002 0.000 0.283 210 L C 0.456 177.255 176.870 -0.117 0.000 1.013 210 L CA -0.561 54.197 54.840 -0.135 0.000 0.816 210 L CB 2.094 43.905 42.059 -0.414 0.000 1.236 210 L HN 0.577 nan 8.230 nan 0.000 0.419 211 T N 1.651 116.159 114.554 -0.077 0.000 2.669 211 T HA 0.711 5.062 4.350 0.002 0.000 0.283 211 T C -1.711 172.969 174.700 -0.034 0.000 1.019 211 T CA -0.380 61.697 62.100 -0.038 0.000 1.039 211 T CB 2.043 70.916 68.868 0.007 0.000 1.374 211 T HN 0.765 nan 8.240 nan 0.000 0.523 212 E N -0.541 119.657 120.200 -0.002 0.000 2.407 212 E HA 0.498 4.849 4.350 0.002 0.000 0.279 212 E C -2.693 173.931 176.600 0.040 0.000 1.012 212 E CA -1.464 54.946 56.400 0.016 0.000 0.800 212 E CB 0.959 30.661 29.700 0.004 0.000 1.276 212 E HN 0.179 nan 8.360 nan 0.000 0.452 213 P HA -0.082 nan 4.420 nan 0.000 0.218 213 P C 1.153 178.500 177.300 0.080 0.000 1.148 213 P CA 2.109 65.254 63.100 0.076 0.000 0.822 213 P CB 0.124 31.872 31.700 0.080 0.000 0.784 214 G N -0.628 108.211 108.800 0.065 0.000 2.408 214 G HA2 -0.206 3.755 3.960 0.002 0.000 0.217 214 G HA3 -0.206 3.755 3.960 0.002 0.000 0.217 214 G C 1.360 176.301 174.900 0.067 0.000 1.150 214 G CA 0.367 45.508 45.100 0.069 0.000 0.776 214 G HN 0.243 nan 8.290 nan 0.000 0.542 215 I N 0.172 120.771 120.570 0.047 0.000 3.783 215 I HA 0.335 4.507 4.170 0.002 0.000 0.310 215 I C 2.077 178.207 176.117 0.022 0.000 1.274 215 I CA -0.311 61.006 61.300 0.029 0.000 1.294 215 I CB 0.089 38.098 38.000 0.016 0.000 1.051 215 I HN 0.176 nan 8.210 nan 0.000 0.435 216 I N 0.195 120.786 120.570 0.035 0.000 2.394 216 I HA -0.244 3.927 4.170 0.002 0.000 0.251 216 I C 2.324 178.437 176.117 -0.008 0.000 1.136 216 I CA 1.457 62.768 61.300 0.019 0.000 1.425 216 I CB 0.002 38.021 38.000 0.032 0.000 1.079 216 I HN 0.256 nan 8.210 nan 0.000 0.425 217 A N 0.360 123.181 122.820 0.002 0.000 1.929 217 A HA -0.016 4.305 4.320 0.002 0.000 0.216 217 A C 2.398 179.939 177.584 -0.073 0.000 1.176 217 A CA 1.359 53.351 52.037 -0.075 0.000 0.628 217 A CB -0.708 18.232 19.000 -0.100 0.000 0.816 217 A HN 0.517 nan 8.150 nan 0.000 0.444 218 A N -0.531 122.267 122.820 -0.037 0.000 1.930 218 A HA 0.047 4.368 4.320 0.002 0.000 0.215 218 A C 1.069 178.608 177.584 -0.074 0.000 1.176 218 A CA 0.968 52.968 52.037 -0.061 0.000 0.632 218 A CB -0.077 18.885 19.000 -0.065 0.000 0.819 218 A HN 0.510 nan 8.150 nan 0.000 0.445 219 E N 0.583 120.754 120.200 -0.048 0.000 3.167 219 E HA 0.217 4.568 4.350 0.002 0.000 0.212 219 E C -2.799 173.794 176.600 -0.012 0.000 1.143 219 E CA -2.168 54.217 56.400 -0.025 0.000 1.002 219 E CB 1.272 30.966 29.700 -0.009 0.000 1.315 219 E HN 0.366 nan 8.360 nan 0.000 0.422 220 P HA 0.190 nan 4.420 nan 0.000 0.279 220 P C -2.638 174.648 177.300 -0.023 0.000 1.239 220 P CA -1.900 61.176 63.100 -0.040 0.000 0.789 220 P CB 0.404 32.058 31.700 -0.077 0.000 0.933 221 P HA 0.087 nan 4.420 nan 0.000 0.271 221 P C 0.095 177.381 177.300 -0.023 0.000 1.220 221 P CA 0.202 63.298 63.100 -0.006 0.000 0.768 221 P CB 0.169 31.867 31.700 -0.004 0.000 0.848 222 N N 4.505 123.198 118.700 -0.011 0.000 2.529 222 N HA 0.126 4.867 4.740 0.002 0.000 0.278 222 N C -1.704 173.788 175.510 -0.030 0.000 1.146 222 N CA -1.996 51.039 53.050 -0.026 0.000 0.980 222 N CB 0.838 39.317 38.487 -0.014 0.000 1.124 222 N HN 0.121 nan 8.380 nan 0.000 0.458 223 P HA -0.024 nan 4.420 nan 0.000 0.236 223 P C 1.312 178.579 177.300 -0.055 0.000 1.172 223 P CA 0.366 63.435 63.100 -0.051 0.000 0.759 223 P CB 0.193 31.853 31.700 -0.067 0.000 0.843 224 I N -0.982 119.547 120.570 -0.068 0.000 2.394 224 I HA -0.108 4.063 4.170 0.002 0.000 0.251 224 I C 0.467 176.529 176.117 -0.091 0.000 1.136 224 I CA 0.699 61.925 61.300 -0.123 0.000 1.425 224 I CB -0.044 37.866 38.000 -0.149 0.000 1.079 224 I HN -0.316 nan 8.210 nan 0.000 0.425 225 V N 3.737 123.650 119.914 -0.002 0.000 2.493 225 V HA -0.061 4.060 4.120 0.002 0.000 0.292 225 V C 0.919 177.055 176.094 0.070 0.000 1.016 225 V CA 0.698 63.043 62.300 0.075 0.000 1.097 225 V CB 0.000 31.864 31.823 0.068 0.000 0.947 225 V HN 0.624 nan 8.190 nan 0.000 0.479 226 N N 3.115 121.895 118.700 0.134 0.000 2.184 226 N HA 0.067 4.808 4.740 0.002 0.000 0.206 226 N C 0.063 175.626 175.510 0.088 0.000 1.151 226 N CA -0.112 53.003 53.050 0.109 0.000 0.878 226 N CB 0.646 39.224 38.487 0.151 0.000 1.014 226 N HN 0.756 nan 8.380 nan 0.000 0.512 227 E N 0.631 120.884 120.200 0.089 0.000 2.409 227 E HA 0.221 4.572 4.350 0.002 0.000 0.259 227 E C -1.681 174.948 176.600 0.047 0.000 0.932 227 E CA -0.630 55.802 56.400 0.054 0.000 0.809 227 E CB 1.747 31.475 29.700 0.047 0.000 1.341 227 E HN 0.084 nan 8.360 nan 0.000 0.405 228 L N 3.447 124.689 121.223 0.033 0.000 2.289 228 L HA 0.467 4.808 4.340 0.002 0.000 0.285 228 L C -1.216 175.660 176.870 0.010 0.000 1.049 228 L CA -0.600 54.256 54.840 0.027 0.000 0.804 228 L CB 1.388 43.464 42.059 0.029 0.000 1.195 228 L HN 0.217 nan 8.230 nan 0.000 0.428 229 V N 6.081 125.995 119.914 -0.001 0.000 2.531 229 V HA 0.454 4.575 4.120 0.002 0.000 0.301 229 V C -0.207 175.880 176.094 -0.012 0.000 1.034 229 V CA -0.672 61.619 62.300 -0.015 0.000 0.865 229 V CB 1.632 33.433 31.823 -0.038 0.000 0.995 229 V HN 0.512 nan 8.190 nan 0.000 0.424 230 I N 5.528 126.105 120.570 0.012 0.000 2.297 230 I HA 0.356 4.527 4.170 0.002 0.000 0.291 230 I C -0.270 175.864 176.117 0.028 0.000 1.033 230 I CA -0.315 61.000 61.300 0.026 0.000 1.253 230 I CB 1.077 39.115 38.000 0.063 0.000 1.396 230 I HN 0.303 nan 8.210 nan 0.000 0.476 231 L N 8.893 130.118 121.223 0.002 0.000 2.421 231 L HA 0.352 4.693 4.340 0.002 0.000 0.263 231 L C -1.183 175.705 176.870 0.030 0.000 1.122 231 L CA -1.778 53.067 54.840 0.009 0.000 0.804 231 L CB 0.638 42.675 42.059 -0.035 0.000 1.150 231 L HN 0.219 nan 8.230 nan 0.000 0.457 232 P HA -0.098 nan 4.420 nan 0.000 0.218 232 P C -0.828 176.493 177.300 0.035 0.000 1.149 232 P CA 1.052 64.181 63.100 0.048 0.000 0.817 232 P CB 0.335 32.060 31.700 0.042 0.000 0.785 233 D N -4.417 115.995 120.400 0.020 0.000 2.665 233 D HA 0.139 4.780 4.640 0.002 0.000 0.287 233 D C 0.401 176.704 176.300 0.006 0.000 1.266 233 D CA -0.797 53.215 54.000 0.020 0.000 0.830 233 D CB -0.149 40.665 40.800 0.024 0.000 1.356 233 D HN -0.293 nan 8.370 nan 0.000 0.437 234 I N 0.126 120.704 120.570 0.013 0.000 2.286 234 I HA -0.126 4.045 4.170 0.002 0.000 0.248 234 I C 1.656 177.752 176.117 -0.036 0.000 1.115 234 I CA 1.659 62.953 61.300 -0.009 0.000 1.392 234 I CB -0.248 37.757 38.000 0.009 0.000 1.065 234 I HN 0.477 nan 8.210 nan 0.000 0.418 235 E N 0.424 120.627 120.200 0.004 0.000 2.110 235 E HA -0.207 4.144 4.350 0.002 0.000 0.193 235 E C 2.150 178.760 176.600 0.017 0.000 0.988 235 E CA 1.319 57.733 56.400 0.023 0.000 0.804 235 E CB -0.152 29.607 29.700 0.098 0.000 0.745 235 E HN 0.451 nan 8.360 nan 0.000 0.458 236 K N -0.028 120.380 120.400 0.013 0.000 2.116 236 K HA -0.018 4.303 4.320 0.002 0.000 0.203 236 K C 2.212 178.789 176.600 -0.039 0.000 1.052 236 K CA 0.761 57.057 56.287 0.014 0.000 0.952 236 K CB -0.051 32.458 32.500 0.015 0.000 0.729 236 K HN -0.035 nan 8.250 nan 0.000 0.446 237 R N 1.564 122.008 120.500 -0.092 0.000 2.096 237 R HA -0.157 4.184 4.340 0.002 0.000 0.240 237 R C 2.160 178.305 176.300 -0.258 0.000 1.139 237 R CA 1.414 57.383 56.100 -0.218 0.000 0.952 237 R CB -0.388 29.781 30.300 -0.219 0.000 0.854 237 R HN 0.114 nan 8.270 nan 0.000 0.436 238 L N 0.382 121.511 121.223 -0.156 0.000 2.042 238 L HA -0.196 4.145 4.340 0.002 0.000 0.210 238 L C 2.684 179.557 176.870 0.004 0.000 1.076 238 L CA 1.875 56.605 54.840 -0.184 0.000 0.749 238 L CB -0.486 41.050 42.059 -0.872 0.000 0.893 238 L HN 0.425 nan 8.230 nan 0.000 0.432 239 E N 0.096 120.335 120.200 0.064 0.000 2.077 239 E HA -0.245 4.107 4.350 0.002 0.000 0.193 239 E C 2.225 178.884 176.600 0.098 0.000 0.989 239 E CA 1.161 57.671 56.400 0.183 0.000 0.800 239 E CB -0.016 29.785 29.700 0.170 0.000 0.746 239 E HN 0.450 nan 8.360 nan 0.000 0.452 240 A N 0.592 123.432 122.820 0.033 0.000 1.873 240 A HA -0.207 4.114 4.320 0.002 0.000 0.218 240 A C 1.929 179.534 177.584 0.036 0.000 1.193 240 A CA 1.577 53.616 52.037 0.003 0.000 0.629 240 A CB -1.050 17.893 19.000 -0.094 0.000 0.826 240 A HN 0.366 nan 8.150 nan 0.000 0.447 241 F N 0.082 120.082 119.950 0.082 0.000 2.063 241 F HA -0.249 4.279 4.527 0.002 0.000 0.298 241 F C 2.638 178.456 175.800 0.031 0.000 1.109 241 F CA 2.036 60.108 58.000 0.118 0.000 1.212 241 F CB -0.971 38.239 39.000 0.351 0.000 0.973 241 F HN 0.210 nan 8.300 nan 0.000 0.480 242 V N -2.164 117.926 119.914 0.293 0.000 2.951 242 V HA 0.005 4.126 4.120 0.002 0.000 0.255 242 V C 2.091 178.128 176.094 -0.095 0.000 1.088 242 V CA 1.016 63.388 62.300 0.120 0.000 1.109 242 V CB -0.434 31.526 31.823 0.228 0.000 0.724 242 V HN 0.237 nan 8.190 nan 0.000 0.471 243 R N -0.407 119.973 120.500 -0.199 0.000 2.127 243 R HA 0.097 4.438 4.340 0.002 0.000 0.217 243 R C 2.109 178.117 176.300 -0.487 0.000 1.074 243 R CA 1.411 57.176 56.100 -0.557 0.000 0.991 243 R CB -0.515 29.131 30.300 -1.091 0.000 0.895 243 R HN 0.559 nan 8.270 nan 0.000 0.450 244 C N 0.824 119.980 119.300 -0.239 0.000 2.495 244 C HA 0.262 4.723 4.460 0.002 0.000 0.275 244 C C 1.509 176.287 174.990 -0.352 0.000 1.392 244 C CA -0.674 58.239 59.018 -0.175 0.000 1.766 244 C CB -0.709 27.013 27.740 -0.030 0.000 1.933 244 C HN 0.390 nan 8.230 nan 0.000 0.519 245 A N -0.014 122.641 122.820 -0.275 0.000 2.483 245 A HA 0.239 4.560 4.320 0.002 0.000 0.238 245 A C 0.304 177.633 177.584 -0.424 0.000 1.070 245 A CA 0.397 52.250 52.037 -0.306 0.000 0.770 245 A CB -0.123 18.746 19.000 -0.218 0.000 1.008 245 A HN 0.769 nan 8.150 nan 0.000 0.497 246 H N 0.262 119.290 119.070 -0.070 0.000 2.986 246 H HA 0.432 4.989 4.556 0.002 0.000 0.267 246 H C 0.780 176.052 175.328 -0.094 0.000 1.072 246 H CA 0.472 56.479 56.048 -0.069 0.000 1.202 246 H CB 0.996 30.724 29.762 -0.056 0.000 1.535 246 H HN 0.894 nan 8.280 nan 0.000 0.522 247 G N 0.404 109.175 108.800 -0.048 0.000 2.667 247 G HA2 0.495 4.456 3.960 0.002 0.000 0.294 247 G HA3 0.495 4.456 3.960 0.002 0.000 0.294 247 G C -1.773 173.005 174.900 -0.203 0.000 1.467 247 G CA -0.704 44.336 45.100 -0.100 0.000 0.852 247 G HN 0.070 nan 8.290 nan 0.000 0.521 248 I N 0.839 121.257 120.570 -0.253 0.000 2.499 248 I HA 0.441 4.612 4.170 0.002 0.000 0.288 248 I C -0.547 175.362 176.117 -0.347 0.000 1.048 248 I CA -1.128 59.924 61.300 -0.413 0.000 1.062 248 I CB 2.356 40.008 38.000 -0.580 0.000 1.238 248 I HN 0.191 nan 8.210 nan 0.000 0.426 249 V N 7.261 126.944 119.914 -0.384 0.000 2.417 249 V HA 0.498 4.619 4.120 0.002 0.000 0.291 249 V C -0.131 175.697 176.094 -0.442 0.000 1.024 249 V CA -0.405 61.650 62.300 -0.409 0.000 0.861 249 V CB 1.974 33.542 31.823 -0.425 0.000 0.985 249 V HN 0.465 nan 8.190 nan 0.000 0.436 250 I N 5.362 125.705 120.570 -0.378 0.000 2.411 250 I HA 0.460 4.631 4.170 0.002 0.000 0.284 250 I C -0.689 175.375 176.117 -0.089 0.000 1.012 250 I CA -0.166 61.063 61.300 -0.118 0.000 1.119 250 I CB 1.278 39.319 38.000 0.068 0.000 1.261 250 I HN 0.378 nan 8.210 nan 0.000 0.448 251 F N 6.186 126.251 119.950 0.191 0.000 2.380 251 F HA 0.502 5.030 4.527 0.002 0.000 0.319 251 F C -1.929 173.926 175.800 0.092 0.000 1.113 251 F CA -2.393 55.728 58.000 0.203 0.000 1.056 251 F CB -0.009 39.059 39.000 0.114 0.000 1.289 251 F HN 0.199 nan 8.300 nan 0.000 0.515 252 P HA 0.259 nan 4.420 nan 0.000 0.267 252 P C -0.276 176.821 177.300 -0.338 0.000 1.200 252 P CA 0.240 62.951 63.100 -0.648 0.000 0.772 252 P CB 0.501 31.503 31.700 -1.164 0.000 0.855 253 G N 0.446 109.042 108.800 -0.340 0.000 2.619 253 G HA2 0.587 4.548 3.960 0.002 0.000 0.305 253 G HA3 0.587 4.548 3.960 0.002 0.000 0.305 253 G C -0.528 174.021 174.900 -0.584 0.000 1.330 253 G CA -0.153 44.759 45.100 -0.313 0.000 0.789 253 G HN 0.600 nan 8.290 nan 0.000 0.487 254 G N -1.149 107.281 108.800 -0.616 0.000 3.271 254 G HA2 0.573 4.534 3.960 0.002 0.000 0.174 254 G HA3 0.573 4.534 3.960 0.002 0.000 0.174 254 G C 1.514 175.899 174.900 -0.858 0.000 1.385 254 G CA 0.992 45.499 45.100 -0.988 0.000 0.979 254 G HN 1.431 nan 8.290 nan 0.000 0.610 255 A N -0.518 122.060 122.820 -0.403 0.000 1.930 255 A HA 0.188 4.509 4.320 0.002 0.000 0.217 255 A C 2.504 179.958 177.584 -0.217 0.000 1.175 255 A CA 2.205 54.136 52.037 -0.177 0.000 0.627 255 A CB -1.088 17.958 19.000 0.076 0.000 0.815 255 A HN 0.894 nan 8.150 nan 0.000 0.443 256 G N -0.856 107.829 108.800 -0.191 0.000 2.418 256 G HA2 -0.145 3.816 3.960 0.002 0.000 0.217 256 G HA3 -0.145 3.816 3.960 0.002 0.000 0.217 256 G C 1.549 176.267 174.900 -0.303 0.000 1.158 256 G CA 1.651 46.636 45.100 -0.192 0.000 0.771 256 G HN 0.436 nan 8.290 nan 0.000 0.545 257 T N 1.513 115.874 114.554 -0.321 0.000 2.857 257 T HA 0.135 4.486 4.350 0.002 0.000 0.266 257 T C 2.775 177.264 174.700 -0.352 0.000 1.048 257 T CA 1.230 63.138 62.100 -0.320 0.000 1.139 257 T CB -0.221 68.527 68.868 -0.201 0.000 0.874 257 T HN 0.355 nan 8.240 nan 0.000 0.455 258 A N 1.603 124.137 122.820 -0.477 0.000 1.898 258 A HA -0.104 4.217 4.320 0.002 0.000 0.216 258 A C 2.228 179.472 177.584 -0.566 0.000 1.181 258 A CA 1.768 53.407 52.037 -0.663 0.000 0.620 258 A CB -0.605 17.630 19.000 -1.274 0.000 0.819 258 A HN 0.606 nan 8.150 nan 0.000 0.442 259 E N 0.084 120.032 120.200 -0.419 0.000 2.058 259 E HA -0.272 4.079 4.350 0.002 0.000 0.194 259 E C 1.852 178.375 176.600 -0.127 0.000 0.997 259 E CA 1.670 58.020 56.400 -0.083 0.000 0.801 259 E CB -0.192 29.483 29.700 -0.042 0.000 0.746 259 E HN 0.739 nan 8.360 nan 0.000 0.450 260 E N 0.212 120.179 120.200 -0.388 0.000 2.051 260 E HA -0.209 4.142 4.350 0.002 0.000 0.192 260 E C 2.149 178.549 176.600 -0.333 0.000 0.991 260 E CA 1.155 57.127 56.400 -0.714 0.000 0.799 260 E CB -0.162 28.560 29.700 -1.630 0.000 0.748 260 E HN 0.221 nan 8.360 nan 0.000 0.449 261 L N 0.820 121.947 121.223 -0.161 0.000 1.994 261 L HA -0.190 4.151 4.340 0.002 0.000 0.208 261 L C 2.015 178.966 176.870 0.135 0.000 1.071 261 L CA 1.622 56.501 54.840 0.066 0.000 0.745 261 L CB -0.391 41.680 42.059 0.020 0.000 0.892 261 L HN 0.165 nan 8.230 nan 0.000 0.431 262 L N -1.397 119.915 121.223 0.148 0.000 2.141 262 L HA -0.238 4.103 4.340 0.002 0.000 0.209 262 L C 2.521 179.548 176.870 0.262 0.000 1.094 262 L CA 1.732 56.715 54.840 0.239 0.000 0.763 262 L CB -1.488 40.777 42.059 0.343 0.000 0.908 262 L HN 0.433 nan 8.230 nan 0.000 0.437 263 Y N 0.686 121.064 120.300 0.131 0.000 2.081 263 Y HA -0.325 4.226 4.550 0.002 0.000 0.280 263 Y C 2.595 178.481 175.900 -0.024 0.000 1.163 263 Y CA 1.954 60.123 58.100 0.116 0.000 1.135 263 Y CB -0.294 38.207 38.460 0.069 0.000 0.970 263 Y HN 0.089 nan 8.280 nan 0.000 0.498 264 L N 0.115 121.453 121.223 0.190 0.000 1.994 264 L HA -0.206 4.135 4.340 0.002 0.000 0.208 264 L C 2.181 179.038 176.870 -0.022 0.000 1.071 264 L CA 1.885 56.791 54.840 0.110 0.000 0.745 264 L CB -0.893 41.363 42.059 0.329 0.000 0.892 264 L HN 0.363 nan 8.230 nan 0.000 0.431 265 L N -0.820 120.439 121.223 0.061 0.000 2.093 265 L HA -0.092 4.249 4.340 0.002 0.000 0.208 265 L C 2.552 179.421 176.870 -0.001 0.000 1.085 265 L CA 1.071 55.949 54.840 0.064 0.000 0.755 265 L CB -1.491 40.653 42.059 0.142 0.000 0.904 265 L HN 0.469 nan 8.230 nan 0.000 0.435 266 G N 0.580 109.366 108.800 -0.024 0.000 2.446 266 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 266 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 266 G C 1.595 176.315 174.900 -0.300 0.000 1.168 266 G CA 0.783 45.886 45.100 0.005 0.000 0.771 266 G HN 0.293 nan 8.290 nan 0.000 0.551 267 I N 0.212 120.357 120.570 -0.707 0.000 2.353 267 I HA -0.007 4.164 4.170 0.002 0.000 0.248 267 I C 2.482 178.453 176.117 -0.245 0.000 1.119 267 I CA 0.490 61.402 61.300 -0.647 0.000 1.417 267 I CB -0.067 37.447 38.000 -0.809 0.000 1.078 267 I HN 0.106 nan 8.210 nan 0.000 0.421 268 L N -0.252 120.869 121.223 -0.170 0.000 2.395 268 L HA -0.090 4.251 4.340 0.002 0.000 0.218 268 L C 2.378 179.232 176.870 -0.026 0.000 1.130 268 L CA 0.774 55.565 54.840 -0.082 0.000 0.826 268 L CB -0.262 41.762 42.059 -0.060 0.000 0.941 268 L HN 0.303 nan 8.230 nan 0.000 0.451 269 M N -1.597 117.998 119.600 -0.008 0.000 2.476 269 M HA -0.078 4.403 4.480 0.002 0.000 0.262 269 M C 0.834 177.157 176.300 0.038 0.000 1.079 269 M CA 0.404 55.714 55.300 0.016 0.000 1.104 269 M CB -0.301 32.314 32.600 0.026 0.000 1.409 269 M HN 0.182 nan 8.290 nan 0.000 0.467 270 H N 1.413 120.462 119.070 -0.034 0.000 3.034 270 H HA -0.006 4.551 4.556 0.002 0.000 0.324 270 H C -1.891 173.431 175.328 -0.011 0.000 1.015 270 H CA -0.701 55.340 56.048 -0.011 0.000 1.429 270 H CB 0.923 30.671 29.762 -0.022 0.000 1.429 270 H HN -0.059 nan 8.280 nan 0.000 0.585 271 P HA -0.207 nan 4.420 nan 0.000 0.219 271 P C 0.840 178.251 177.300 0.185 0.000 1.161 271 P CA 1.745 64.882 63.100 0.062 0.000 0.909 271 P CB 0.269 31.951 31.700 -0.030 0.000 0.793 272 D N -1.981 118.664 120.400 0.408 0.000 2.351 272 D HA -0.083 4.558 4.640 0.002 0.000 0.216 272 D C 1.049 177.401 176.300 0.088 0.000 0.968 272 D CA 0.789 54.906 54.000 0.195 0.000 0.899 272 D CB -0.690 40.163 40.800 0.089 0.000 0.907 272 D HN 0.225 nan 8.370 nan 0.000 0.514 273 N N -0.057 118.697 118.700 0.090 0.000 2.205 273 N HA 0.003 4.744 4.740 0.002 0.000 0.201 273 N C 1.324 176.821 175.510 -0.022 0.000 1.128 273 N CA 0.019 53.067 53.050 -0.003 0.000 0.867 273 N CB 0.500 38.965 38.487 -0.037 0.000 0.996 273 N HN 0.096 nan 8.380 nan 0.000 0.503 274 Q N 0.686 120.494 119.800 0.013 0.000 2.291 274 Q HA -0.064 4.277 4.340 0.002 0.000 0.205 274 Q C 1.831 177.820 176.000 -0.018 0.000 0.970 274 Q CA 0.687 56.487 55.803 -0.006 0.000 0.876 274 Q CB -0.108 28.637 28.738 0.011 0.000 0.935 274 Q HN 0.605 nan 8.270 nan 0.000 0.455 275 R N 0.087 120.591 120.500 0.007 0.000 2.189 275 R HA -0.008 4.333 4.340 0.002 0.000 0.223 275 R C 0.556 176.778 176.300 -0.130 0.000 1.092 275 R CA 0.339 56.466 56.100 0.045 0.000 0.989 275 R CB -0.084 30.325 30.300 0.181 0.000 0.876 275 R HN 0.062 nan 8.270 nan 0.000 0.457 276 Q N 1.500 121.121 119.800 -0.298 0.000 2.364 276 Q HA 0.082 4.423 4.340 0.002 0.000 0.267 276 Q C -0.740 174.950 176.000 -0.516 0.000 0.999 276 Q CA 0.322 55.720 55.803 -0.675 0.000 0.886 276 Q CB 1.669 30.150 28.738 -0.428 0.000 1.243 276 Q HN 0.094 nan 8.270 nan 0.000 0.415 277 S N 3.408 118.709 115.700 -0.665 0.000 2.498 277 S HA 0.505 4.976 4.470 0.002 0.000 0.324 277 S C -1.085 173.388 174.600 -0.211 0.000 1.071 277 S CA -0.607 57.427 58.200 -0.276 0.000 1.113 277 S CB 0.190 63.326 63.200 -0.106 0.000 0.976 277 S HN 0.440 nan 8.310 nan 0.000 0.462 278 L N 7.639 128.772 121.223 -0.149 0.000 2.611 278 L HA 0.498 4.839 4.340 0.002 0.000 0.263 278 L C -2.604 174.217 176.870 -0.082 0.000 0.969 278 L CA -1.470 53.303 54.840 -0.111 0.000 0.894 278 L CB 2.196 44.174 42.059 -0.134 0.000 1.229 278 L HN 0.492 nan 8.230 nan 0.000 0.416 279 P HA 0.232 nan 4.420 nan 0.000 0.276 279 P C -0.864 176.394 177.300 -0.069 0.000 1.243 279 P CA -0.169 62.905 63.100 -0.044 0.000 0.768 279 P CB 1.635 33.322 31.700 -0.022 0.000 0.856 280 V N 5.205 125.089 119.914 -0.049 0.000 2.444 280 V HA 0.373 4.494 4.120 0.002 0.000 0.294 280 V C 0.105 176.171 176.094 -0.048 0.000 1.022 280 V CA -0.562 61.701 62.300 -0.062 0.000 0.850 280 V CB 1.857 33.678 31.823 -0.003 0.000 0.992 280 V HN 0.417 nan 8.190 nan 0.000 0.426 281 I N 5.721 126.217 120.570 -0.124 0.000 2.418 281 I HA 0.444 4.615 4.170 0.002 0.000 0.287 281 I C -0.633 175.345 176.117 -0.232 0.000 1.008 281 I CA -0.731 60.468 61.300 -0.169 0.000 1.104 281 I CB 1.864 39.742 38.000 -0.203 0.000 1.264 281 I HN 0.395 nan 8.210 nan 0.000 0.438 282 L N 5.541 126.606 121.223 -0.264 0.000 2.275 282 L HA 0.579 4.920 4.340 0.002 0.000 0.288 282 L C 0.416 176.910 176.870 -0.627 0.000 1.046 282 L CA 0.328 54.924 54.840 -0.407 0.000 0.805 282 L CB 1.422 43.197 42.059 -0.473 0.000 1.193 282 L HN 0.616 nan 8.230 nan 0.000 0.426 283 T N 1.724 115.996 114.554 -0.470 0.000 2.894 283 T HA 0.893 5.244 4.350 0.002 0.000 0.309 283 T C -0.656 174.170 174.700 0.209 0.000 1.208 283 T CA -0.145 61.809 62.100 -0.244 0.000 1.016 283 T CB 1.630 70.471 68.868 -0.045 0.000 1.192 283 T HN 0.806 nan 8.240 nan 0.000 0.491 284 G N 2.619 111.484 108.800 0.108 0.000 2.559 284 G HA2 0.672 4.634 3.960 0.002 0.000 0.291 284 G HA3 0.672 4.634 3.960 0.002 0.000 0.291 284 G C -3.355 171.007 174.900 -0.896 0.000 1.424 284 G CA -0.920 44.125 45.100 -0.091 0.000 0.786 284 G HN 0.600 nan 8.290 nan 0.000 0.485 285 P HA 0.320 nan 4.420 nan 0.000 0.275 285 P C 1.167 178.311 177.300 -0.260 0.000 1.266 285 P CA 0.630 63.331 63.100 -0.665 0.000 0.793 285 P CB 0.917 32.432 31.700 -0.309 0.000 1.074 286 A N 1.120 123.857 122.820 -0.138 0.000 1.927 286 A HA -0.231 4.090 4.320 0.002 0.000 0.220 286 A C 2.180 179.751 177.584 -0.022 0.000 1.185 286 A CA 2.821 54.829 52.037 -0.050 0.000 0.639 286 A CB -2.033 16.955 19.000 -0.019 0.000 0.820 286 A HN 0.674 nan 8.150 nan 0.000 0.451 287 S N -0.016 115.664 115.700 -0.033 0.000 2.547 287 S HA -0.056 4.415 4.470 0.002 0.000 0.235 287 S C 1.582 176.180 174.600 -0.003 0.000 0.980 287 S CA 1.261 59.452 58.200 -0.015 0.000 0.941 287 S CB -0.625 62.560 63.200 -0.024 0.000 0.763 287 S HN 0.968 nan 8.310 nan 0.000 0.532 288 S N 0.527 116.229 115.700 0.004 0.000 2.575 288 S HA 0.243 4.714 4.470 0.002 0.000 0.215 288 S C 1.591 176.308 174.600 0.195 0.000 0.966 288 S CA -0.280 57.949 58.200 0.048 0.000 0.911 288 S CB -0.308 62.903 63.200 0.018 0.000 0.780 288 S HN 0.533 nan 8.310 nan 0.000 0.514 289 R N 1.555 122.148 120.500 0.155 0.000 2.091 289 R HA -0.142 4.199 4.340 0.002 0.000 0.238 289 R C 1.123 177.525 176.300 0.169 0.000 1.136 289 R CA 2.086 58.292 56.100 0.177 0.000 0.959 289 R CB -0.366 29.992 30.300 0.097 0.000 0.856 289 R HN 0.354 nan 8.270 nan 0.000 0.437 290 D N -0.676 119.794 120.400 0.116 0.000 2.117 290 D HA -0.199 4.442 4.640 0.002 0.000 0.197 290 D C 1.542 177.892 176.300 0.083 0.000 0.987 290 D CA 1.175 55.227 54.000 0.086 0.000 0.829 290 D CB -0.482 40.354 40.800 0.060 0.000 0.961 290 D HN 0.305 nan 8.370 nan 0.000 0.460 291 Y N 0.317 120.582 120.300 -0.057 0.000 2.114 291 Y HA -0.295 4.256 4.550 0.002 0.000 0.282 291 Y C 2.002 177.798 175.900 -0.173 0.000 1.165 291 Y CA 1.653 59.654 58.100 -0.165 0.000 1.148 291 Y CB -0.416 37.851 38.460 -0.322 0.000 0.972 291 Y HN -0.137 nan 8.280 nan 0.000 0.504 292 F N 0.654 120.705 119.950 0.170 0.000 2.259 292 F HA -0.058 4.470 4.527 0.002 0.000 0.298 292 F C 2.299 178.109 175.800 0.017 0.000 1.088 292 F CA 1.444 59.489 58.000 0.075 0.000 1.358 292 F CB -0.636 38.448 39.000 0.141 0.000 1.040 292 F HN 0.111 nan 8.300 nan 0.000 0.505 293 E N 0.130 120.442 120.200 0.187 0.000 2.038 293 E HA -0.249 4.102 4.350 0.002 0.000 0.195 293 E C 2.418 179.054 176.600 0.060 0.000 1.000 293 E CA 1.321 57.788 56.400 0.112 0.000 0.803 293 E CB -0.347 29.402 29.700 0.081 0.000 0.750 293 E HN 0.348 nan 8.360 nan 0.000 0.448 294 A N 0.779 123.592 122.820 -0.010 0.000 1.930 294 A HA -0.136 4.186 4.320 0.002 0.000 0.217 294 A C 2.098 179.648 177.584 -0.056 0.000 1.175 294 A CA 0.837 52.844 52.037 -0.051 0.000 0.627 294 A CB -0.384 18.547 19.000 -0.114 0.000 0.815 294 A HN 0.197 nan 8.150 nan 0.000 0.443 295 L N 0.239 121.373 121.223 -0.148 0.000 2.027 295 L HA -0.117 4.224 4.340 0.002 0.000 0.206 295 L C 1.955 178.901 176.870 0.126 0.000 1.074 295 L CA 2.643 57.425 54.840 -0.097 0.000 0.745 295 L CB -0.680 41.214 42.059 -0.274 0.000 0.898 295 L HN 0.458 nan 8.230 nan 0.000 0.433 296 D N -0.732 119.767 120.400 0.164 0.000 2.123 296 D HA -0.268 4.373 4.640 0.002 0.000 0.196 296 D C 2.141 178.547 176.300 0.178 0.000 0.992 296 D CA 1.506 55.650 54.000 0.240 0.000 0.833 296 D CB 0.003 40.950 40.800 0.245 0.000 0.954 296 D HN 0.523 nan 8.370 nan 0.000 0.455 297 E N -1.438 118.840 120.200 0.130 0.000 2.106 297 E HA -0.171 4.180 4.350 0.002 0.000 0.192 297 E C 1.913 178.578 176.600 0.109 0.000 0.984 297 E CA 0.501 56.958 56.400 0.095 0.000 0.806 297 E CB -0.274 29.468 29.700 0.071 0.000 0.750 297 E HN 0.367 nan 8.360 nan 0.000 0.458 298 F N 1.318 121.268 119.950 0.001 0.000 2.095 298 F HA -0.241 4.287 4.527 0.002 0.000 0.298 298 F C 1.911 177.735 175.800 0.040 0.000 1.104 298 F CA 1.226 59.227 58.000 0.002 0.000 1.232 298 F CB -0.093 38.892 39.000 -0.026 0.000 0.987 298 F HN 0.035 nan 8.300 nan 0.000 0.475 299 I N 0.740 121.366 120.570 0.093 0.000 2.179 299 I HA -0.200 3.971 4.170 0.002 0.000 0.242 299 I C 2.829 178.925 176.117 -0.035 0.000 1.088 299 I CA 1.624 62.945 61.300 0.035 0.000 1.357 299 I CB -2.292 35.846 38.000 0.229 0.000 1.051 299 I HN 0.302 nan 8.210 nan 0.000 0.409 300 G N 0.276 109.084 108.800 0.012 0.000 2.448 300 G HA2 -0.105 3.856 3.960 0.002 0.000 0.219 300 G HA3 -0.105 3.856 3.960 0.002 0.000 0.219 300 G C 1.564 176.428 174.900 -0.060 0.000 1.127 300 G CA 0.805 45.897 45.100 -0.013 0.000 0.766 300 G HN 0.507 nan 8.290 nan 0.000 0.552 301 A N -0.112 122.645 122.820 -0.105 0.000 2.308 301 A HA 0.380 4.701 4.320 0.002 0.000 0.217 301 A C 2.179 179.643 177.584 -0.201 0.000 1.216 301 A CA 1.584 53.548 52.037 -0.123 0.000 0.864 301 A CB -0.048 18.898 19.000 -0.089 0.000 0.902 301 A HN 0.398 nan 8.150 nan 0.000 0.499 302 T N -1.624 112.756 114.554 -0.291 0.000 3.205 302 T HA 0.149 4.500 4.350 0.002 0.000 0.238 302 T C 1.537 176.140 174.700 -0.161 0.000 0.974 302 T CA 0.923 62.838 62.100 -0.308 0.000 1.246 302 T CB -0.724 67.798 68.868 -0.577 0.000 1.007 302 T HN 0.511 nan 8.240 nan 0.000 0.414 303 I N -0.710 119.785 120.570 -0.125 0.000 3.956 303 I HA 0.651 4.822 4.170 0.002 0.000 0.333 303 I C 0.923 177.024 176.117 -0.025 0.000 1.302 303 I CA -0.307 60.967 61.300 -0.043 0.000 1.122 303 I CB -0.140 37.864 38.000 0.005 0.000 1.013 303 I HN 0.625 nan 8.210 nan 0.000 0.405 304 G N 1.703 110.479 108.800 -0.040 0.000 2.629 304 G HA2 -0.192 3.769 3.960 0.002 0.000 0.686 304 G HA3 -0.192 3.769 3.960 0.002 0.000 0.686 304 G C -0.585 174.302 174.900 -0.021 0.000 1.232 304 G CA -0.147 44.935 45.100 -0.029 0.000 0.803 304 G HN 0.171 nan 8.290 nan 0.000 0.638 305 D N 0.318 120.702 120.400 -0.026 0.000 2.350 305 D HA 0.104 4.745 4.640 0.002 0.000 0.216 305 D C 2.193 178.464 176.300 -0.049 0.000 0.968 305 D CA 1.490 55.469 54.000 -0.034 0.000 0.894 305 D CB 0.155 40.936 40.800 -0.031 0.000 0.909 305 D HN 0.641 nan 8.370 nan 0.000 0.520 306 E N 0.751 120.928 120.200 -0.039 0.000 2.047 306 E HA -0.081 4.271 4.350 0.002 0.000 0.191 306 E C 2.090 178.658 176.600 -0.052 0.000 0.987 306 E CA 1.247 57.621 56.400 -0.044 0.000 0.799 306 E CB -0.345 29.337 29.700 -0.029 0.000 0.752 306 E HN 0.212 nan 8.360 nan 0.000 0.449 307 A N 1.249 124.054 122.820 -0.025 0.000 1.972 307 A HA -0.178 4.143 4.320 0.002 0.000 0.219 307 A C 2.000 179.560 177.584 -0.039 0.000 1.169 307 A CA 1.348 53.390 52.037 0.007 0.000 0.635 307 A CB -0.426 18.611 19.000 0.061 0.000 0.810 307 A HN 0.081 nan 8.150 nan 0.000 0.446 308 R N -0.552 119.880 120.500 -0.114 0.000 2.193 308 R HA -0.097 4.244 4.340 0.002 0.000 0.229 308 R C 1.578 177.481 176.300 -0.660 0.000 1.110 308 R CA 1.163 57.027 56.100 -0.393 0.000 0.988 308 R CB -0.139 30.046 30.300 -0.191 0.000 0.871 308 R HN 0.530 nan 8.270 nan 0.000 0.458 309 Q N 0.317 119.912 119.800 -0.341 0.000 2.444 309 Q HA 0.032 4.373 4.340 0.002 0.000 0.206 309 Q C 1.700 177.556 176.000 -0.240 0.000 0.948 309 Q CA 0.565 56.204 55.803 -0.273 0.000 0.946 309 Q CB 0.350 28.998 28.738 -0.150 0.000 1.027 309 Q HN 0.423 nan 8.270 nan 0.000 0.513 310 L N -0.026 121.055 121.223 -0.236 0.000 2.478 310 L HA -0.029 4.312 4.340 0.002 0.000 0.223 310 L C 0.262 177.133 176.870 0.003 0.000 1.140 310 L CA 0.363 55.160 54.840 -0.072 0.000 0.842 310 L CB -0.035 42.046 42.059 0.037 0.000 0.953 310 L HN 0.145 nan 8.230 nan 0.000 0.452 311 Y N -2.648 117.631 120.300 -0.036 0.000 2.588 311 Y HA 0.630 5.181 4.550 0.002 0.000 0.343 311 Y C -0.647 175.209 175.900 -0.072 0.000 1.065 311 Y CA -2.117 55.950 58.100 -0.056 0.000 1.038 311 Y CB 0.994 39.429 38.460 -0.042 0.000 1.297 311 Y HN -0.253 nan 8.280 nan 0.000 0.467 312 K N 2.529 122.988 120.400 0.099 0.000 2.270 312 K HA 0.651 4.972 4.320 0.002 0.000 0.255 312 K C -1.582 175.004 176.600 -0.023 0.000 0.936 312 K CA -0.640 55.642 56.287 -0.009 0.000 0.809 312 K CB 1.250 33.687 32.500 -0.105 0.000 1.131 312 K HN 0.862 nan 8.250 nan 0.000 0.427 313 I N 5.745 126.288 120.570 -0.045 0.000 2.331 313 I HA 0.290 4.461 4.170 0.002 0.000 0.292 313 I C -0.258 175.732 176.117 -0.212 0.000 0.998 313 I CA -0.644 60.546 61.300 -0.183 0.000 1.267 313 I CB 1.061 38.975 38.000 -0.142 0.000 1.386 313 I HN 0.469 nan 8.210 nan 0.000 0.476 314 I N 7.060 127.468 120.570 -0.269 0.000 2.410 314 I HA 0.372 4.543 4.170 0.002 0.000 0.286 314 I C -0.546 175.487 176.117 -0.139 0.000 1.009 314 I CA -0.613 60.578 61.300 -0.181 0.000 1.111 314 I CB 1.683 39.575 38.000 -0.180 0.000 1.262 314 I HN 0.310 nan 8.210 nan 0.000 0.443 315 I N 5.384 125.904 120.570 -0.084 0.000 2.354 315 I HA 0.222 4.393 4.170 0.002 0.000 0.292 315 I C 0.277 176.383 176.117 -0.019 0.000 0.989 315 I CA -0.080 61.181 61.300 -0.065 0.000 1.188 315 I CB 1.073 39.057 38.000 -0.027 0.000 1.342 315 I HN 0.681 nan 8.210 nan 0.000 0.457 316 D N 4.220 124.589 120.400 -0.051 0.000 2.718 316 D HA -0.221 4.420 4.640 0.002 0.000 0.242 316 D C -0.486 175.926 176.300 0.187 0.000 1.123 316 D CA 0.904 54.945 54.000 0.068 0.000 0.690 316 D CB -0.704 40.103 40.800 0.011 0.000 1.059 316 D HN 0.660 nan 8.370 nan 0.000 0.429 317 D N -0.917 119.654 120.400 0.284 0.000 2.752 317 D HA 0.197 4.839 4.640 0.002 0.000 0.242 317 D C -2.031 174.293 176.300 0.040 0.000 1.295 317 D CA -1.078 52.995 54.000 0.121 0.000 0.846 317 D CB 1.037 41.869 40.800 0.052 0.000 1.454 317 D HN 0.041 nan 8.370 nan 0.000 0.535 318 P HA -0.071 nan 4.420 nan 0.000 0.215 318 P C 1.287 178.388 177.300 -0.333 0.000 1.153 318 P CA 1.178 64.125 63.100 -0.255 0.000 0.853 318 P CB 0.377 31.914 31.700 -0.271 0.000 0.788 319 A N 0.058 122.549 122.820 -0.549 0.000 1.933 319 A HA -0.121 4.200 4.320 0.002 0.000 0.218 319 A C 2.326 179.828 177.584 -0.137 0.000 1.175 319 A CA 2.097 53.861 52.037 -0.454 0.000 0.628 319 A CB -1.582 17.188 19.000 -0.384 0.000 0.814 319 A HN 0.202 nan 8.150 nan 0.000 0.444 320 A N -0.514 122.268 122.820 -0.064 0.000 1.898 320 A HA 0.023 4.344 4.320 0.002 0.000 0.216 320 A C 2.213 179.880 177.584 0.139 0.000 1.181 320 A CA 1.702 53.780 52.037 0.069 0.000 0.620 320 A CB -0.915 18.128 19.000 0.070 0.000 0.819 320 A HN 0.394 nan 8.150 nan 0.000 0.442 321 V N -0.039 119.884 119.914 0.016 0.000 2.287 321 V HA -0.283 3.838 4.120 0.002 0.000 0.248 321 V C 3.042 179.156 176.094 0.033 0.000 1.053 321 V CA 2.080 64.374 62.300 -0.009 0.000 1.027 321 V CB -1.309 30.479 31.823 -0.058 0.000 0.646 321 V HN 0.610 nan 8.190 nan 0.000 0.447 322 A N -0.184 122.645 122.820 0.014 0.000 1.930 322 A HA -0.267 4.054 4.320 0.002 0.000 0.217 322 A C 2.200 179.817 177.584 0.056 0.000 1.175 322 A CA 2.030 54.086 52.037 0.033 0.000 0.627 322 A CB -0.509 18.512 19.000 0.035 0.000 0.815 322 A HN 0.586 nan 8.150 nan 0.000 0.443 323 Q N -0.205 119.623 119.800 0.046 0.000 2.084 323 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 323 Q C 1.666 177.674 176.000 0.013 0.000 0.978 323 Q CA 2.446 58.265 55.803 0.026 0.000 0.844 323 Q CB -0.677 28.049 28.738 -0.020 0.000 0.898 323 Q HN 0.752 nan 8.270 nan 0.000 0.426 324 H N -1.028 118.037 119.070 -0.008 0.000 2.387 324 H HA -0.067 4.491 4.556 0.002 0.000 0.299 324 H C 1.601 176.917 175.328 -0.021 0.000 1.090 324 H CA 1.883 57.919 56.048 -0.020 0.000 1.332 324 H CB 0.078 29.817 29.762 -0.038 0.000 1.386 324 H HN 0.249 nan 8.280 nan 0.000 0.516 325 M N -0.846 118.813 119.600 0.099 0.000 2.123 325 M HA -0.157 4.325 4.480 0.002 0.000 0.263 325 M C 2.207 178.529 176.300 0.036 0.000 1.069 325 M CA 1.468 56.793 55.300 0.042 0.000 1.133 325 M CB -0.999 31.617 32.600 0.026 0.000 1.356 325 M HN 0.471 nan 8.290 nan 0.000 0.415 326 H N 0.145 119.196 119.070 -0.031 0.000 2.321 326 H HA -0.079 4.478 4.556 0.002 0.000 0.300 326 H C 1.806 177.099 175.328 -0.058 0.000 1.087 326 H CA 1.951 57.971 56.048 -0.046 0.000 1.319 326 H CB 0.311 30.046 29.762 -0.046 0.000 1.379 326 H HN 0.307 nan 8.280 nan 0.000 0.501 327 A N 0.532 123.328 122.820 -0.040 0.000 1.940 327 A HA -0.130 4.191 4.320 0.002 0.000 0.219 327 A C 2.755 180.272 177.584 -0.111 0.000 1.176 327 A CA 1.561 53.539 52.037 -0.098 0.000 0.631 327 A CB -1.276 17.669 19.000 -0.092 0.000 0.814 327 A HN 0.585 nan 8.150 nan 0.000 0.446 328 G N -0.780 107.974 108.800 -0.077 0.000 2.442 328 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 328 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 328 G C 1.464 176.311 174.900 -0.088 0.000 1.141 328 G CA 1.309 46.373 45.100 -0.060 0.000 0.763 328 G HN 0.358 nan 8.290 nan 0.000 0.554 329 M N 1.197 120.713 119.600 -0.140 0.000 2.202 329 M HA 0.018 4.499 4.480 0.002 0.000 0.262 329 M C 2.934 179.115 176.300 -0.200 0.000 1.063 329 M CA 1.189 56.377 55.300 -0.187 0.000 1.097 329 M CB -1.261 31.184 32.600 -0.259 0.000 1.382 329 M HN 0.329 nan 8.290 nan 0.000 0.413 330 A N 0.097 122.799 122.820 -0.196 0.000 1.898 330 A HA 0.080 4.402 4.320 0.002 0.000 0.216 330 A C 2.438 179.971 177.584 -0.085 0.000 1.181 330 A CA 1.891 53.835 52.037 -0.154 0.000 0.620 330 A CB -0.809 18.104 19.000 -0.145 0.000 0.819 330 A HN 0.464 nan 8.150 nan 0.000 0.442 331 A N -0.627 122.157 122.820 -0.061 0.000 1.930 331 A HA 0.073 4.394 4.320 0.002 0.000 0.217 331 A C 2.201 179.808 177.584 0.038 0.000 1.175 331 A CA 1.599 53.630 52.037 -0.009 0.000 0.627 331 A CB -0.771 18.221 19.000 -0.014 0.000 0.815 331 A HN 0.334 nan 8.150 nan 0.000 0.443 332 V N 0.422 120.341 119.914 0.008 0.000 2.307 332 V HA -0.270 3.851 4.120 0.002 0.000 0.245 332 V C 2.545 178.694 176.094 0.092 0.000 1.045 332 V CA 2.357 64.697 62.300 0.066 0.000 1.024 332 V CB -0.636 31.201 31.823 0.025 0.000 0.651 332 V HN 0.710 nan 8.190 nan 0.000 0.449 333 K N -0.112 120.261 120.400 -0.045 0.000 2.032 333 K HA -0.319 4.002 4.320 0.002 0.000 0.209 333 K C 2.284 178.942 176.600 0.097 0.000 1.048 333 K CA 2.270 58.518 56.287 -0.066 0.000 0.927 333 K CB -0.164 32.193 32.500 -0.238 0.000 0.712 333 K HN 0.394 nan 8.250 nan 0.000 0.441 334 Q N -0.108 119.725 119.800 0.054 0.000 2.050 334 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 334 Q C 1.922 177.963 176.000 0.069 0.000 0.980 334 Q CA 1.912 57.749 55.803 0.057 0.000 0.840 334 Q CB -0.589 28.171 28.738 0.036 0.000 0.898 334 Q HN 0.512 nan 8.270 nan 0.000 0.424 335 Y N 0.494 120.810 120.300 0.026 0.000 2.081 335 Y HA -0.266 4.285 4.550 0.002 0.000 0.280 335 Y C 1.885 177.813 175.900 0.047 0.000 1.163 335 Y CA 2.074 60.190 58.100 0.028 0.000 1.135 335 Y CB -0.084 38.387 38.460 0.017 0.000 0.970 335 Y HN 0.048 nan 8.280 nan 0.000 0.498 336 R N 0.490 120.953 120.500 -0.063 0.000 2.081 336 R HA -0.105 4.236 4.340 0.002 0.000 0.235 336 R C 2.373 178.574 176.300 -0.165 0.000 1.131 336 R CA 1.667 57.701 56.100 -0.111 0.000 0.960 336 R CB -0.762 29.661 30.300 0.206 0.000 0.856 336 R HN 0.447 nan 8.270 nan 0.000 0.436 337 R N 0.658 121.137 120.500 -0.036 0.000 2.080 337 R HA -0.124 4.217 4.340 0.002 0.000 0.236 337 R C 1.801 178.031 176.300 -0.116 0.000 1.137 337 R CA 1.641 57.705 56.100 -0.059 0.000 0.943 337 R CB -0.285 30.035 30.300 0.033 0.000 0.846 337 R HN 0.198 nan 8.270 nan 0.000 0.431 338 D N 0.014 120.332 120.400 -0.137 0.000 2.149 338 D HA -0.095 4.546 4.640 0.002 0.000 0.198 338 D C 1.516 177.702 176.300 -0.191 0.000 0.990 338 D CA 1.363 55.280 54.000 -0.139 0.000 0.839 338 D CB -0.084 40.649 40.800 -0.112 0.000 0.948 338 D HN 0.100 nan 8.370 nan 0.000 0.460 339 S N -1.038 114.465 115.700 -0.329 0.000 2.575 339 S HA 0.264 4.735 4.470 0.002 0.000 0.215 339 S C 1.457 175.944 174.600 -0.188 0.000 0.966 339 S CA 0.443 58.462 58.200 -0.302 0.000 0.911 339 S CB 0.758 63.630 63.200 -0.547 0.000 0.780 339 S HN 0.413 nan 8.310 nan 0.000 0.514 340 G N 2.376 111.075 108.800 -0.168 0.000 2.249 340 G HA2 -0.240 3.721 3.960 0.002 0.000 0.273 340 G HA3 -0.240 3.721 3.960 0.002 0.000 0.273 340 G C -0.291 174.535 174.900 -0.123 0.000 1.036 340 G CA 0.339 45.361 45.100 -0.130 0.000 0.824 340 G HN 0.471 nan 8.290 nan 0.000 0.504 341 D N -0.249 120.066 120.400 -0.142 0.000 2.437 341 D HA 0.754 5.395 4.640 0.002 0.000 0.259 341 D C 0.768 176.993 176.300 -0.125 0.000 1.118 341 D CA 0.397 54.355 54.000 -0.071 0.000 1.017 341 D CB 1.183 41.967 40.800 -0.027 0.000 1.120 341 D HN 0.616 nan 8.370 nan 0.000 0.541 342 A N 0.792 123.563 122.820 -0.083 0.000 2.322 342 A HA 0.257 4.578 4.320 0.002 0.000 0.269 342 A C 0.071 177.542 177.584 -0.188 0.000 1.094 342 A CA -0.155 51.697 52.037 -0.308 0.000 0.807 342 A CB 0.157 18.773 19.000 -0.641 0.000 1.047 342 A HN 0.619 nan 8.150 nan 0.000 0.487 343 Y N 0.351 120.580 120.300 -0.118 0.000 2.286 343 Y HA -0.128 4.423 4.550 0.002 0.000 0.293 343 Y C 2.097 178.110 175.900 0.189 0.000 1.124 343 Y CA 1.946 60.070 58.100 0.040 0.000 1.178 343 Y CB -0.964 37.533 38.460 0.062 0.000 1.010 343 Y HN 0.877 nan 8.280 nan 0.000 0.536 344 Y N -3.384 117.163 120.300 0.412 0.000 2.516 344 Y HA 0.218 4.769 4.550 0.002 0.000 0.291 344 Y C -0.041 176.060 175.900 0.336 0.000 1.131 344 Y CA -0.575 57.738 58.100 0.354 0.000 1.281 344 Y CB -0.261 38.368 38.460 0.282 0.000 1.013 344 Y HN -0.060 nan 8.280 nan 0.000 0.554 345 F N 1.799 121.625 119.950 -0.205 0.000 2.630 345 F HA 0.344 4.872 4.527 0.002 0.000 0.325 345 F C -0.948 174.646 175.800 -0.342 0.000 1.184 345 F CA -1.588 56.258 58.000 -0.258 0.000 1.011 345 F CB 0.981 39.811 39.000 -0.282 0.000 1.268 345 F HN -0.165 nan 8.300 nan 0.000 0.480 346 N N 5.117 123.496 118.700 -0.535 0.000 2.549 346 N HA 0.005 4.746 4.740 0.002 0.000 0.267 346 N C 0.403 175.734 175.510 -0.299 0.000 1.182 346 N CA 0.139 53.020 53.050 -0.281 0.000 1.019 346 N CB 0.075 38.417 38.487 -0.241 0.000 1.380 346 N HN 0.809 nan 8.380 nan 0.000 0.505 347 W N 0.760 122.039 121.300 -0.034 0.000 2.467 347 W HA -0.094 4.567 4.660 0.002 0.000 0.275 347 W C 2.329 178.848 176.519 0.001 0.000 1.239 347 W CA 0.970 58.332 57.345 0.029 0.000 1.266 347 W CB 0.029 29.514 29.460 0.041 0.000 1.112 347 W HN 0.466 nan 8.180 nan 0.000 0.576 348 T N -1.588 113.099 114.554 0.220 0.000 3.023 348 T HA -0.054 4.297 4.350 0.002 0.000 0.266 348 T C 0.865 175.620 174.700 0.091 0.000 1.093 348 T CA 0.026 62.224 62.100 0.162 0.000 1.129 348 T CB -0.520 68.465 68.868 0.195 0.000 0.899 348 T HN -0.130 nan 8.240 nan 0.000 0.491 349 L N 2.365 123.605 121.223 0.029 0.000 2.559 349 L HA 0.309 4.650 4.340 0.002 0.000 0.274 349 L C 0.206 177.032 176.870 -0.074 0.000 1.205 349 L CA 0.052 54.857 54.840 -0.057 0.000 0.907 349 L CB 0.247 42.234 42.059 -0.121 0.000 1.153 349 L HN 0.056 nan 8.230 nan 0.000 0.490 350 K N 6.140 126.454 120.400 -0.143 0.000 2.285 350 K HA 0.438 4.759 4.320 0.002 0.000 0.286 350 K C -1.013 175.439 176.600 -0.247 0.000 1.072 350 K CA 0.123 56.275 56.287 -0.226 0.000 0.913 350 K CB 0.124 32.353 32.500 -0.452 0.000 1.067 350 K HN 0.580 nan 8.250 nan 0.000 0.479 351 I N 4.312 124.810 120.570 -0.121 0.000 2.359 351 I HA 0.198 4.369 4.170 0.002 0.000 0.284 351 I C -0.013 176.152 176.117 0.081 0.000 1.018 351 I CA -1.123 60.141 61.300 -0.061 0.000 1.173 351 I CB 1.254 39.243 38.000 -0.018 0.000 1.326 351 I HN 0.629 nan 8.210 nan 0.000 0.462 352 N N 4.398 123.216 118.700 0.197 0.000 2.441 352 N HA -0.086 4.655 4.740 0.002 0.000 0.251 352 N C 1.382 177.049 175.510 0.261 0.000 1.242 352 N CA 0.239 53.451 53.050 0.270 0.000 0.898 352 N CB 0.802 39.516 38.487 0.378 0.000 1.100 352 N HN 0.674 nan 8.380 nan 0.000 0.443 353 E N 1.459 121.756 120.200 0.161 0.000 2.265 353 E HA -0.219 4.132 4.350 0.002 0.000 0.196 353 E C 0.373 177.023 176.600 0.083 0.000 0.996 353 E CA 0.975 57.452 56.400 0.128 0.000 0.832 353 E CB -0.065 29.696 29.700 0.102 0.000 0.756 353 E HN 0.570 nan 8.360 nan 0.000 0.491 354 E N 0.222 120.421 120.200 -0.002 0.000 2.265 354 E HA -0.127 4.225 4.350 0.002 0.000 0.196 354 E C 1.241 177.670 176.600 -0.285 0.000 0.996 354 E CA 0.794 57.085 56.400 -0.181 0.000 0.832 354 E CB -0.165 29.336 29.700 -0.332 0.000 0.756 354 E HN 0.481 nan 8.360 nan 0.000 0.491 355 F N 0.122 120.121 119.950 0.081 0.000 2.754 355 F HA 0.133 4.661 4.527 0.002 0.000 0.297 355 F C 2.255 178.196 175.800 0.235 0.000 1.122 355 F CA 0.286 58.370 58.000 0.140 0.000 1.400 355 F CB 0.307 39.300 39.000 -0.012 0.000 1.117 355 F HN -0.061 nan 8.300 nan 0.000 0.587 356 Q N -0.588 119.387 119.800 0.291 0.000 2.442 356 Q HA 0.097 4.438 4.340 0.002 0.000 0.228 356 Q C 0.752 176.844 176.000 0.153 0.000 0.902 356 Q CA -0.264 55.678 55.803 0.231 0.000 0.933 356 Q CB 0.292 29.146 28.738 0.195 0.000 1.071 356 Q HN -0.079 nan 8.270 nan 0.000 0.562 357 R N 2.945 123.519 120.500 0.122 0.000 2.488 357 R HA 0.026 4.367 4.340 0.002 0.000 0.317 357 R C -2.528 173.835 176.300 0.104 0.000 0.941 357 R CA -1.202 54.952 56.100 0.091 0.000 1.076 357 R CB -0.039 30.313 30.300 0.086 0.000 0.917 357 R HN -0.077 nan 8.270 nan 0.000 0.407 358 P HA -0.046 nan 4.420 nan 0.000 0.263 358 P C -1.109 176.256 177.300 0.110 0.000 1.195 358 P CA 0.214 63.358 63.100 0.073 0.000 0.762 358 P CB 0.204 31.906 31.700 0.004 0.000 0.799 359 F N 3.595 123.540 119.950 -0.007 0.000 2.385 359 F HA 0.357 4.885 4.527 0.002 0.000 0.360 359 F C 0.428 176.216 175.800 -0.019 0.000 1.122 359 F CA -0.451 57.538 58.000 -0.018 0.000 1.090 359 F CB 0.801 39.786 39.000 -0.024 0.000 1.150 359 F HN 0.100 nan 8.300 nan 0.000 0.472 360 S N 8.019 123.404 115.700 -0.526 0.000 2.465 360 S HA 0.361 4.832 4.470 0.002 0.000 0.279 360 S C -2.378 171.810 174.600 -0.686 0.000 1.201 360 S CA -1.561 56.394 58.200 -0.408 0.000 1.053 360 S CB 0.357 63.410 63.200 -0.244 0.000 0.953 360 S HN 0.460 nan 8.310 nan 0.000 0.488 361 P HA 0.160 nan 4.420 nan 0.000 0.256 361 P C -0.385 176.840 177.300 -0.125 0.000 1.688 361 P CA -0.189 62.749 63.100 -0.271 0.000 1.162 361 P CB -0.556 31.152 31.700 0.014 0.000 1.870 362 T N -1.136 113.289 114.554 -0.215 0.000 2.932 362 T HA 0.313 4.665 4.350 0.002 0.000 0.289 362 T C 1.084 175.828 174.700 0.073 0.000 1.039 362 T CA -0.503 61.643 62.100 0.077 0.000 1.024 362 T CB 0.893 69.785 68.868 0.040 0.000 1.090 362 T HN 0.119 nan 8.240 nan 0.000 0.496 363 H N 0.155 119.393 119.070 0.281 0.000 2.352 363 H HA -0.054 4.503 4.556 0.002 0.000 0.299 363 H C 2.179 177.575 175.328 0.113 0.000 1.097 363 H CA 2.206 58.417 56.048 0.272 0.000 1.311 363 H CB -0.049 29.863 29.762 0.250 0.000 1.377 363 H HN 0.908 nan 8.280 nan 0.000 0.504 364 E N 0.400 120.721 120.200 0.201 0.000 2.065 364 E HA -0.262 4.089 4.350 0.002 0.000 0.201 364 E C 1.615 178.252 176.600 0.062 0.000 1.016 364 E CA 1.617 58.083 56.400 0.110 0.000 0.818 364 E CB 0.059 29.802 29.700 0.072 0.000 0.749 364 E HN 0.419 nan 8.360 nan 0.000 0.453 365 N N -0.136 118.560 118.700 -0.008 0.000 2.216 365 N HA -0.100 4.641 4.740 0.002 0.000 0.183 365 N C 1.875 177.461 175.510 0.127 0.000 1.017 365 N CA 1.084 54.125 53.050 -0.015 0.000 0.861 365 N CB -0.158 38.132 38.487 -0.329 0.000 0.986 365 N HN 0.085 nan 8.380 nan 0.000 0.428 366 V N 1.367 121.298 119.914 0.027 0.000 2.358 366 V HA -0.103 4.018 4.120 0.002 0.000 0.246 366 V C 2.328 178.372 176.094 -0.085 0.000 1.047 366 V CA 1.699 63.977 62.300 -0.035 0.000 1.035 366 V CB -0.880 30.749 31.823 -0.324 0.000 0.658 366 V HN 0.268 nan 8.190 nan 0.000 0.452 367 A N -0.094 122.697 122.820 -0.049 0.000 2.014 367 A HA 0.108 4.429 4.320 0.002 0.000 0.218 367 A C 2.208 179.849 177.584 0.094 0.000 1.163 367 A CA 1.420 53.408 52.037 -0.080 0.000 0.652 367 A CB -0.463 18.620 19.000 0.138 0.000 0.808 367 A HN 0.553 nan 8.150 nan 0.000 0.449 368 A N -0.588 122.287 122.820 0.092 0.000 2.235 368 A HA 0.408 4.729 4.320 0.002 0.000 0.208 368 A C 0.799 178.426 177.584 0.071 0.000 1.172 368 A CA -0.193 51.904 52.037 0.100 0.000 0.786 368 A CB -0.473 18.581 19.000 0.090 0.000 0.804 368 A HN 0.442 nan 8.150 nan 0.000 0.479 369 L N 0.476 121.719 121.223 0.034 0.000 2.426 369 L HA 0.093 4.434 4.340 0.002 0.000 0.271 369 L C -0.201 176.676 176.870 0.012 0.000 1.169 369 L CA -0.119 54.714 54.840 -0.012 0.000 0.836 369 L CB 0.345 42.349 42.059 -0.091 0.000 1.112 369 L HN 0.307 nan 8.230 nan 0.000 0.465 370 N N 3.950 122.652 118.700 0.002 0.000 2.678 370 N HA 0.313 5.054 4.740 0.002 0.000 0.231 370 N C -0.912 174.616 175.510 0.031 0.000 1.038 370 N CA -0.257 52.812 53.050 0.032 0.000 0.932 370 N CB 0.536 39.033 38.487 0.017 0.000 1.176 370 N HN 0.412 nan 8.380 nan 0.000 0.511 371 L N 2.894 124.144 121.223 0.046 0.000 2.475 371 L HA 0.317 4.658 4.340 0.002 0.000 0.253 371 L C -0.260 176.645 176.870 0.060 0.000 1.137 371 L CA -0.339 54.513 54.840 0.021 0.000 1.058 371 L CB -0.393 41.651 42.059 -0.026 0.000 1.382 371 L HN 0.559 nan 8.230 nan 0.000 0.416 372 H N 3.347 122.404 119.070 -0.021 0.000 2.759 372 H HA 0.305 4.862 4.556 0.002 0.000 0.354 372 H C -2.199 173.113 175.328 -0.027 0.000 1.074 372 H CA -1.572 54.466 56.048 -0.016 0.000 1.226 372 H CB 3.311 33.069 29.762 -0.008 0.000 1.648 372 H HN 0.051 nan 8.280 nan 0.000 0.529 373 P HA -0.038 nan 4.420 nan 0.000 0.230 373 P C 0.213 177.594 177.300 0.135 0.000 1.158 373 P CA 0.671 63.801 63.100 0.050 0.000 0.769 373 P CB 0.575 32.253 31.700 -0.036 0.000 0.807 374 D N -1.098 119.502 120.400 0.333 0.000 2.340 374 D HA 0.016 4.657 4.640 0.002 0.000 0.220 374 D C 0.896 177.216 176.300 0.032 0.000 1.039 374 D CA 0.440 54.526 54.000 0.143 0.000 0.866 374 D CB -0.118 40.735 40.800 0.088 0.000 0.913 374 D HN 0.187 nan 8.370 nan 0.000 0.523 375 Q N 1.220 121.051 119.800 0.053 0.000 2.364 375 Q HA 0.178 4.519 4.340 0.002 0.000 0.267 375 Q C -2.207 173.798 176.000 0.007 0.000 0.999 375 Q CA -1.561 54.246 55.803 0.008 0.000 0.886 375 Q CB 0.364 29.112 28.738 0.017 0.000 1.243 375 Q HN 0.041 nan 8.270 nan 0.000 0.415 376 P HA -0.046 nan 4.420 nan 0.000 0.265 376 P C 0.463 177.765 177.300 0.004 0.000 1.187 376 P CA -0.004 63.093 63.100 -0.005 0.000 0.766 376 P CB 0.633 32.326 31.700 -0.013 0.000 0.820 377 K N 2.593 122.998 120.400 0.008 0.000 2.097 377 K HA -0.163 4.158 4.320 0.002 0.000 0.206 377 K C 1.558 178.189 176.600 0.052 0.000 1.049 377 K CA 1.667 57.966 56.287 0.020 0.000 0.933 377 K CB -0.257 32.251 32.500 0.013 0.000 0.717 377 K HN 0.561 nan 8.250 nan 0.000 0.442 378 E N 0.251 120.490 120.200 0.065 0.000 2.110 378 E HA -0.139 4.212 4.350 0.002 0.000 0.193 378 E C 2.159 178.823 176.600 0.106 0.000 0.988 378 E CA 1.004 57.493 56.400 0.149 0.000 0.804 378 E CB -0.033 29.756 29.700 0.150 0.000 0.745 378 E HN 0.243 nan 8.360 nan 0.000 0.458 379 R N 0.128 120.636 120.500 0.014 0.000 2.090 379 R HA -0.072 4.269 4.340 0.002 0.000 0.228 379 R C 2.365 178.630 176.300 -0.058 0.000 1.110 379 R CA 0.516 56.581 56.100 -0.059 0.000 0.973 379 R CB -0.232 30.041 30.300 -0.047 0.000 0.869 379 R HN 0.097 nan 8.270 nan 0.000 0.440 380 L N 0.930 122.145 121.223 -0.014 0.000 2.046 380 L HA -0.085 4.256 4.340 0.002 0.000 0.208 380 L C 2.216 179.091 176.870 0.008 0.000 1.077 380 L CA 1.920 56.754 54.840 -0.010 0.000 0.747 380 L CB -0.713 41.347 42.059 0.000 0.000 0.896 380 L HN 0.128 nan 8.230 nan 0.000 0.432 381 A N -0.481 122.379 122.820 0.067 0.000 1.908 381 A HA -0.150 4.171 4.320 0.002 0.000 0.218 381 A C 2.449 180.118 177.584 0.142 0.000 1.181 381 A CA 1.982 54.112 52.037 0.155 0.000 0.627 381 A CB -1.210 17.938 19.000 0.246 0.000 0.818 381 A HN 0.575 nan 8.150 nan 0.000 0.445 382 A N -0.351 122.442 122.820 -0.046 0.000 1.933 382 A HA -0.149 4.172 4.320 0.002 0.000 0.218 382 A C 1.730 179.178 177.584 -0.227 0.000 1.175 382 A CA 1.962 53.782 52.037 -0.360 0.000 0.628 382 A CB -0.508 17.948 19.000 -0.908 0.000 0.814 382 A HN 0.452 nan 8.150 nan 0.000 0.444 383 D N -0.325 119.970 120.400 -0.175 0.000 2.194 383 D HA 0.003 4.644 4.640 0.002 0.000 0.204 383 D C 1.872 178.055 176.300 -0.196 0.000 0.964 383 D CA 0.572 54.456 54.000 -0.193 0.000 0.846 383 D CB -0.192 40.524 40.800 -0.139 0.000 0.962 383 D HN 0.422 nan 8.370 nan 0.000 0.490 384 L N 0.310 121.469 121.223 -0.107 0.000 2.046 384 L HA -0.112 4.229 4.340 0.002 0.000 0.208 384 L C 2.564 179.407 176.870 -0.046 0.000 1.077 384 L CA 0.766 55.535 54.840 -0.119 0.000 0.747 384 L CB -0.273 41.819 42.059 0.055 0.000 0.896 384 L HN -0.030 nan 8.230 nan 0.000 0.432 385 R N 0.906 121.464 120.500 0.096 0.000 2.096 385 R HA -0.197 4.144 4.340 0.002 0.000 0.240 385 R C 2.360 178.639 176.300 -0.035 0.000 1.139 385 R CA 1.862 58.060 56.100 0.163 0.000 0.952 385 R CB -0.356 30.081 30.300 0.229 0.000 0.854 385 R HN 0.328 nan 8.270 nan 0.000 0.436 386 R N -0.383 119.948 120.500 -0.283 0.000 2.081 386 R HA -0.070 4.271 4.340 0.002 0.000 0.235 386 R C 2.370 178.321 176.300 -0.581 0.000 1.131 386 R CA 1.498 57.177 56.100 -0.701 0.000 0.960 386 R CB -0.398 29.193 30.300 -1.182 0.000 0.856 386 R HN 0.282 nan 8.270 nan 0.000 0.436 387 A N 0.804 123.365 122.820 -0.432 0.000 1.858 387 A HA -0.167 4.155 4.320 0.002 0.000 0.216 387 A C 1.885 179.295 177.584 -0.290 0.000 1.190 387 A CA 1.316 53.122 52.037 -0.384 0.000 0.617 387 A CB -0.688 18.037 19.000 -0.458 0.000 0.827 387 A HN 0.197 nan 8.150 nan 0.000 0.443 388 F N 0.301 120.187 119.950 -0.106 0.000 2.126 388 F HA -0.144 4.384 4.527 0.002 0.000 0.299 388 F C 2.933 178.701 175.800 -0.053 0.000 1.096 388 F CA 1.347 59.307 58.000 -0.067 0.000 1.255 388 F CB -0.948 38.030 39.000 -0.038 0.000 0.997 388 F HN 0.208 nan 8.300 nan 0.000 0.479 389 S N -0.513 115.246 115.700 0.098 0.000 2.383 389 S HA -0.168 4.303 4.470 0.002 0.000 0.229 389 S C 2.275 176.937 174.600 0.104 0.000 1.030 389 S CA 1.050 59.295 58.200 0.075 0.000 1.002 389 S CB -0.486 62.737 63.200 0.039 0.000 0.829 389 S HN 0.331 nan 8.310 nan 0.000 0.467 390 A N 0.827 123.678 122.820 0.051 0.000 1.968 390 A HA 0.087 4.408 4.320 0.002 0.000 0.217 390 A C 1.997 179.692 177.584 0.184 0.000 1.169 390 A CA 0.987 53.034 52.037 0.016 0.000 0.638 390 A CB -0.525 18.310 19.000 -0.274 0.000 0.812 390 A HN 0.591 nan 8.150 nan 0.000 0.446 391 I N -0.565 120.110 120.570 0.175 0.000 2.252 391 I HA -0.186 3.985 4.170 0.002 0.000 0.245 391 I C 2.323 178.598 176.117 0.263 0.000 1.102 391 I CA 0.892 62.358 61.300 0.277 0.000 1.385 391 I CB -0.343 37.756 38.000 0.165 0.000 1.064 391 I HN 0.133 nan 8.210 nan 0.000 0.414 392 V N 1.226 121.248 119.914 0.180 0.000 2.255 392 V HA -0.341 3.780 4.120 0.002 0.000 0.247 392 V C 2.762 178.943 176.094 0.144 0.000 1.051 392 V CA 2.219 64.594 62.300 0.124 0.000 1.018 392 V CB -1.088 30.775 31.823 0.067 0.000 0.641 392 V HN 0.510 nan 8.190 nan 0.000 0.445 393 A N 0.398 123.321 122.820 0.172 0.000 1.877 393 A HA -0.108 4.213 4.320 0.002 0.000 0.216 393 A C 2.435 180.153 177.584 0.223 0.000 1.186 393 A CA 2.024 54.171 52.037 0.183 0.000 0.620 393 A CB -1.332 17.784 19.000 0.193 0.000 0.822 393 A HN 0.550 nan 8.150 nan 0.000 0.443 394 G N -0.137 108.859 108.800 0.328 0.000 2.442 394 G HA2 -0.284 3.677 3.960 0.002 0.000 0.219 394 G HA3 -0.284 3.677 3.960 0.002 0.000 0.219 394 G C 1.416 176.423 174.900 0.178 0.000 1.141 394 G CA 1.227 46.480 45.100 0.256 0.000 0.763 394 G HN 0.537 nan 8.290 nan 0.000 0.554 395 N N -0.074 118.761 118.700 0.225 0.000 2.135 395 N HA -0.065 4.676 4.740 0.002 0.000 0.186 395 N C 2.147 177.742 175.510 0.143 0.000 1.027 395 N CA 1.957 55.142 53.050 0.225 0.000 0.849 395 N CB -0.073 38.573 38.487 0.265 0.000 1.002 395 N HN 0.449 nan 8.380 nan 0.000 0.425 396 V N -3.864 116.114 119.914 0.107 0.000 3.411 396 V HA 0.373 4.494 4.120 0.002 0.000 0.287 396 V C 0.174 176.311 176.094 0.072 0.000 1.543 396 V CA -0.216 62.121 62.300 0.063 0.000 1.028 396 V CB 0.209 32.026 31.823 -0.008 0.000 0.840 396 V HN -0.100 nan 8.190 nan 0.000 0.435 397 K N 1.394 121.849 120.400 0.092 0.000 2.156 397 K HA 0.309 4.631 4.320 0.002 0.000 0.271 397 K C 0.399 177.059 176.600 0.100 0.000 0.995 397 K CA 0.141 56.486 56.287 0.097 0.000 0.890 397 K CB 2.220 34.778 32.500 0.097 0.000 1.073 397 K HN 0.181 nan 8.250 nan 0.000 0.454 398 D N 2.390 122.851 120.400 0.102 0.000 2.106 398 D HA -0.210 4.431 4.640 0.002 0.000 0.191 398 D C 0.967 177.302 176.300 0.059 0.000 0.997 398 D CA 1.887 55.935 54.000 0.079 0.000 0.834 398 D CB 0.414 41.241 40.800 0.045 0.000 0.956 398 D HN 0.590 nan 8.370 nan 0.000 0.448 399 E N -0.985 119.250 120.200 0.058 0.000 2.285 399 E HA 0.037 4.388 4.350 0.002 0.000 0.194 399 E C 2.053 178.707 176.600 0.090 0.000 0.997 399 E CA 0.538 56.974 56.400 0.059 0.000 0.845 399 E CB 0.050 29.779 29.700 0.048 0.000 0.782 399 E HN 0.401 nan 8.360 nan 0.000 0.491 400 G N 1.271 110.140 108.800 0.114 0.000 2.394 400 G HA2 -0.201 3.760 3.960 0.002 0.000 0.215 400 G HA3 -0.201 3.760 3.960 0.002 0.000 0.215 400 G C 1.566 176.527 174.900 0.101 0.000 1.165 400 G CA 0.252 45.453 45.100 0.168 0.000 0.784 400 G HN 0.111 nan 8.290 nan 0.000 0.535 401 I N 0.234 120.848 120.570 0.073 0.000 2.361 401 I HA -0.146 4.025 4.170 0.002 0.000 0.251 401 I C 2.994 179.122 176.117 0.018 0.000 1.133 401 I CA 0.676 61.997 61.300 0.035 0.000 1.413 401 I CB -0.143 37.886 38.000 0.048 0.000 1.073 401 I HN 0.080 nan 8.210 nan 0.000 0.424 402 R N 0.471 120.992 120.500 0.035 0.000 2.094 402 R HA -0.211 4.130 4.340 0.002 0.000 0.239 402 R C 2.336 178.656 176.300 0.033 0.000 1.137 402 R CA 1.428 57.546 56.100 0.031 0.000 0.943 402 R CB -0.475 29.847 30.300 0.038 0.000 0.850 402 R HN 0.426 nan 8.270 nan 0.000 0.433 403 Q N 0.330 120.169 119.800 0.065 0.000 2.135 403 Q HA -0.139 4.202 4.340 0.002 0.000 0.204 403 Q C 2.173 178.220 176.000 0.078 0.000 0.981 403 Q CA 1.160 57.036 55.803 0.121 0.000 0.856 403 Q CB -0.211 28.668 28.738 0.235 0.000 0.902 403 Q HN 0.370 nan 8.270 nan 0.000 0.425 404 I N 0.383 120.906 120.570 -0.077 0.000 2.252 404 I HA -0.189 3.982 4.170 0.002 0.000 0.245 404 I C 2.285 178.363 176.117 -0.065 0.000 1.102 404 I CA 1.134 62.352 61.300 -0.136 0.000 1.385 404 I CB -0.821 37.058 38.000 -0.202 0.000 1.064 404 I HN 0.193 nan 8.210 nan 0.000 0.414 405 R N 1.184 121.659 120.500 -0.041 0.000 2.115 405 R HA -0.155 4.186 4.340 0.002 0.000 0.226 405 R C 2.211 178.491 176.300 -0.033 0.000 1.100 405 R CA 1.359 57.440 56.100 -0.033 0.000 0.980 405 R CB -0.089 30.199 30.300 -0.019 0.000 0.875 405 R HN 0.450 nan 8.270 nan 0.000 0.445 406 K N -0.985 119.398 120.400 -0.028 0.000 2.262 406 K HA 0.083 4.404 4.320 0.002 0.000 0.200 406 K C 1.025 177.576 176.600 -0.081 0.000 1.049 406 K CA 1.135 57.399 56.287 -0.039 0.000 0.979 406 K CB 0.391 32.878 32.500 -0.021 0.000 0.773 406 K HN -0.064 nan 8.250 nan 0.000 0.474 407 N N 0.105 118.730 118.700 -0.124 0.000 2.143 407 N HA 0.184 4.925 4.740 0.002 0.000 0.229 407 N C -0.206 175.174 175.510 -0.216 0.000 1.294 407 N CA 0.694 53.576 53.050 -0.279 0.000 0.883 407 N CB 1.532 39.624 38.487 -0.657 0.000 1.148 407 N HN 0.431 nan 8.380 nan 0.000 0.511 408 G N 0.761 109.517 108.800 -0.074 0.000 2.693 408 G HA2 -0.258 3.703 3.960 0.002 0.000 0.226 408 G HA3 -0.258 3.703 3.960 0.002 0.000 0.226 408 G C -0.071 174.868 174.900 0.065 0.000 1.354 408 G CA -0.321 44.767 45.100 -0.020 0.000 0.873 408 G HN 0.477 nan 8.290 nan 0.000 0.562 409 V N -1.822 118.098 119.914 0.009 0.000 2.872 409 V HA 0.512 4.633 4.120 0.002 0.000 0.307 409 V C 0.965 177.097 176.094 0.065 0.000 1.072 409 V CA -0.439 61.834 62.300 -0.044 0.000 1.148 409 V CB 0.127 31.926 31.823 -0.041 0.000 0.954 409 V HN 1.013 nan 8.190 nan 0.000 0.490 410 F N 2.899 122.846 119.950 -0.005 0.000 2.563 410 F HA 0.398 4.926 4.527 0.002 0.000 0.363 410 F C 1.361 177.190 175.800 0.049 0.000 1.123 410 F CA 0.097 58.026 58.000 -0.118 0.000 1.307 410 F CB 0.257 39.175 39.000 -0.137 0.000 1.115 410 F HN 0.817 nan 8.300 nan 0.000 0.592 411 T N 2.197 116.911 114.554 0.267 0.000 2.767 411 T HA 0.732 5.083 4.350 0.002 0.000 0.284 411 T C -0.351 174.332 174.700 -0.029 0.000 0.973 411 T CA -0.737 61.460 62.100 0.161 0.000 0.996 411 T CB 0.689 69.683 68.868 0.211 0.000 0.927 411 T HN 0.379 nan 8.240 nan 0.000 0.456 412 I N 5.415 125.972 120.570 -0.023 0.000 2.339 412 I HA 0.429 4.600 4.170 0.002 0.000 0.290 412 I C 0.447 176.501 176.117 -0.106 0.000 0.994 412 I CA -0.945 60.263 61.300 -0.152 0.000 1.191 412 I CB 0.725 38.681 38.000 -0.074 0.000 1.343 412 I HN 0.803 nan 8.210 nan 0.000 0.458 413 H N 3.618 122.707 119.070 0.032 0.000 2.946 413 H HA 0.928 5.485 4.556 0.002 0.000 0.365 413 H C -0.438 174.899 175.328 0.016 0.000 1.197 413 H CA -1.041 55.024 56.048 0.029 0.000 1.131 413 H CB 2.672 32.459 29.762 0.042 0.000 1.849 413 H HN 0.733 nan 8.280 nan 0.000 0.555 414 G N -0.028 108.886 108.800 0.190 0.000 2.356 414 G HA2 0.027 3.988 3.960 0.002 0.000 0.281 414 G HA3 0.027 3.988 3.960 0.002 0.000 0.281 414 G C -1.311 173.613 174.900 0.040 0.000 1.246 414 G CA -0.800 44.365 45.100 0.108 0.000 0.889 414 G HN 0.606 nan 8.290 nan 0.000 0.486 415 E N 0.535 120.701 120.200 -0.056 0.000 2.376 415 E HA 0.056 4.407 4.350 0.002 0.000 0.266 415 E C 1.342 177.887 176.600 -0.092 0.000 1.009 415 E CA -0.019 56.280 56.400 -0.168 0.000 0.902 415 E CB 1.359 30.761 29.700 -0.496 0.000 0.972 415 E HN 0.603 nan 8.360 nan 0.000 0.439 416 Q N 2.944 122.706 119.800 -0.063 0.000 2.082 416 Q HA -0.276 4.065 4.340 0.002 0.000 0.211 416 Q C 1.789 177.771 176.000 -0.031 0.000 1.002 416 Q CA 2.818 58.604 55.803 -0.029 0.000 0.868 416 Q CB -0.095 28.630 28.738 -0.021 0.000 0.931 416 Q HN 0.666 nan 8.270 nan 0.000 0.414 417 S N -0.351 115.317 115.700 -0.052 0.000 2.406 417 S HA -0.069 4.402 4.470 0.002 0.000 0.228 417 S C 1.985 176.564 174.600 -0.036 0.000 1.020 417 S CA 0.733 58.909 58.200 -0.040 0.000 0.965 417 S CB -0.368 62.803 63.200 -0.049 0.000 0.798 417 S HN 0.439 nan 8.310 nan 0.000 0.488 418 L N 0.188 121.375 121.223 -0.060 0.000 2.109 418 L HA 0.017 4.358 4.340 0.002 0.000 0.207 418 L C 2.770 179.642 176.870 0.005 0.000 1.086 418 L CA 1.099 55.911 54.840 -0.047 0.000 0.760 418 L CB -0.497 41.513 42.059 -0.082 0.000 0.910 418 L HN 0.365 nan 8.230 nan 0.000 0.437 419 M N -0.399 119.201 119.600 0.000 0.000 2.175 419 M HA -0.173 4.308 4.480 0.002 0.000 0.264 419 M C 2.111 178.432 176.300 0.034 0.000 1.063 419 M CA 1.521 56.834 55.300 0.022 0.000 1.119 419 M CB -0.823 31.794 32.600 0.029 0.000 1.377 419 M HN 0.166 nan 8.290 nan 0.000 0.415 420 K N -0.302 120.114 120.400 0.026 0.000 2.148 420 K HA -0.095 4.226 4.320 0.002 0.000 0.204 420 K C 2.131 178.757 176.600 0.042 0.000 1.050 420 K CA 0.921 57.225 56.287 0.029 0.000 0.942 420 K CB -0.051 32.460 32.500 0.017 0.000 0.724 420 K HN 0.372 nan 8.250 nan 0.000 0.446 421 R N 0.457 120.998 120.500 0.068 0.000 2.073 421 R HA -0.073 4.268 4.340 0.002 0.000 0.229 421 R C 2.327 178.739 176.300 0.185 0.000 1.120 421 R CA 0.685 56.867 56.100 0.138 0.000 0.967 421 R CB -0.363 30.039 30.300 0.169 0.000 0.862 421 R HN 0.078 nan 8.270 nan 0.000 0.436 422 L N 1.706 123.044 121.223 0.193 0.000 2.046 422 L HA -0.179 4.162 4.340 0.002 0.000 0.208 422 L C 1.796 178.637 176.870 -0.049 0.000 1.077 422 L CA 1.994 56.889 54.840 0.092 0.000 0.747 422 L CB -0.633 41.462 42.059 0.060 0.000 0.896 422 L HN 0.061 nan 8.230 nan 0.000 0.432 423 D N -0.649 119.751 120.400 0.001 0.000 2.116 423 D HA -0.249 4.392 4.640 0.002 0.000 0.193 423 D C 2.015 178.300 176.300 -0.025 0.000 0.998 423 D CA 1.739 55.748 54.000 0.015 0.000 0.836 423 D CB -0.023 40.803 40.800 0.043 0.000 0.951 423 D HN 0.519 nan 8.370 nan 0.000 0.449 424 E N -0.758 119.418 120.200 -0.041 0.000 2.077 424 E HA -0.166 4.185 4.350 0.002 0.000 0.193 424 E C 2.134 178.619 176.600 -0.192 0.000 0.989 424 E CA 0.620 56.976 56.400 -0.074 0.000 0.800 424 E CB -0.128 29.548 29.700 -0.040 0.000 0.746 424 E HN 0.294 nan 8.360 nan 0.000 0.452 425 L N 0.728 121.759 121.223 -0.321 0.000 2.027 425 L HA -0.149 4.192 4.340 0.002 0.000 0.206 425 L C 2.119 178.475 176.870 -0.855 0.000 1.074 425 L CA 1.344 55.780 54.840 -0.673 0.000 0.745 425 L CB -0.139 41.359 42.059 -0.936 0.000 0.898 425 L HN 0.102 nan 8.230 nan 0.000 0.433 426 L N -0.914 120.004 121.223 -0.508 0.000 2.083 426 L HA -0.199 4.142 4.340 0.002 0.000 0.209 426 L C 2.733 179.587 176.870 -0.027 0.000 1.083 426 L CA 1.225 55.919 54.840 -0.244 0.000 0.752 426 L CB -0.547 41.452 42.059 -0.099 0.000 0.899 426 L HN 0.229 nan 8.230 nan 0.000 0.433 427 R N -0.112 120.372 120.500 -0.026 0.000 2.115 427 R HA -0.104 4.237 4.340 0.002 0.000 0.230 427 R C 2.435 178.742 176.300 0.013 0.000 1.111 427 R CA 1.225 57.350 56.100 0.042 0.000 0.976 427 R CB -0.358 29.960 30.300 0.030 0.000 0.870 427 R HN 0.353 nan 8.270 nan 0.000 0.445 428 A N 0.537 123.302 122.820 -0.091 0.000 1.929 428 A HA -0.111 4.210 4.320 0.002 0.000 0.216 428 A C 1.693 179.336 177.584 0.098 0.000 1.176 428 A CA 0.971 52.979 52.037 -0.047 0.000 0.628 428 A CB -0.417 18.499 19.000 -0.140 0.000 0.816 428 A HN 0.140 nan 8.150 nan 0.000 0.444 429 F N 0.197 120.142 119.950 -0.009 0.000 2.102 429 F HA -0.133 4.395 4.527 0.002 0.000 0.298 429 F C 2.542 178.327 175.800 -0.024 0.000 1.105 429 F CA 0.866 58.856 58.000 -0.017 0.000 1.239 429 F CB -1.277 37.700 39.000 -0.039 0.000 0.991 429 F HN 0.030 nan 8.300 nan 0.000 0.474 430 V N 0.065 120.103 119.914 0.206 0.000 2.295 430 V HA -0.252 3.869 4.120 0.002 0.000 0.246 430 V C 2.517 178.671 176.094 0.101 0.000 1.049 430 V CA 2.126 64.509 62.300 0.139 0.000 1.024 430 V CB -0.585 31.380 31.823 0.238 0.000 0.648 430 V HN 0.306 nan 8.190 nan 0.000 0.447 431 E N 0.471 120.728 120.200 0.095 0.000 2.077 431 E HA -0.256 4.096 4.350 0.002 0.000 0.193 431 E C 2.042 178.672 176.600 0.049 0.000 0.989 431 E CA 1.522 57.961 56.400 0.065 0.000 0.800 431 E CB -0.106 29.625 29.700 0.053 0.000 0.746 431 E HN 0.710 nan 8.360 nan 0.000 0.452 432 Q N -0.890 118.947 119.800 0.061 0.000 2.415 432 Q HA 0.116 4.457 4.340 0.002 0.000 0.206 432 Q C 0.766 176.760 176.000 -0.010 0.000 0.946 432 Q CA 0.428 56.251 55.803 0.033 0.000 0.951 432 Q CB 0.321 29.098 28.738 0.065 0.000 1.026 432 Q HN 0.461 nan 8.270 nan 0.000 0.510 433 G N 1.455 110.249 108.800 -0.010 0.000 2.176 433 G HA2 -0.330 3.631 3.960 0.002 0.000 0.252 433 G HA3 -0.330 3.631 3.960 0.002 0.000 0.252 433 G C 0.643 175.472 174.900 -0.118 0.000 1.024 433 G CA 0.341 45.410 45.100 -0.053 0.000 0.755 433 G HN 0.382 nan 8.290 nan 0.000 0.507 434 R N -0.917 119.515 120.500 -0.113 0.000 2.254 434 R HA 0.270 4.611 4.340 0.002 0.000 0.195 434 R C 2.277 178.456 176.300 -0.201 0.000 0.957 434 R CA 0.683 56.666 56.100 -0.195 0.000 1.024 434 R CB -0.081 30.095 30.300 -0.206 0.000 0.952 434 R HN 0.393 nan 8.270 nan 0.000 0.484 435 M N 0.345 119.812 119.600 -0.222 0.000 2.506 435 M HA 0.104 4.585 4.480 0.002 0.000 0.260 435 M C 0.498 176.664 176.300 -0.222 0.000 1.104 435 M CA 0.975 56.065 55.300 -0.350 0.000 1.112 435 M CB -0.094 31.967 32.600 -0.897 0.000 1.401 435 M HN -0.090 nan 8.290 nan 0.000 0.473 436 K N 0.237 120.554 120.400 -0.138 0.000 2.569 436 K HA 0.413 4.734 4.320 0.002 0.000 0.259 436 K C -1.430 175.156 176.600 -0.024 0.000 0.932 436 K CA -0.491 55.814 56.287 0.030 0.000 0.833 436 K CB 2.153 34.712 32.500 0.098 0.000 1.340 436 K HN 0.004 nan 8.250 nan 0.000 0.429 437 L N 4.073 125.309 121.223 0.021 0.000 2.483 437 L HA 0.196 4.537 4.340 0.002 0.000 0.276 437 L C -1.839 175.022 176.870 -0.014 0.000 1.213 437 L CA -1.426 53.388 54.840 -0.044 0.000 0.843 437 L CB -0.017 42.040 42.059 -0.003 0.000 1.107 437 L HN 0.543 nan 8.230 nan 0.000 0.487 438 P HA 0.165 nan 4.420 nan 0.000 0.269 438 P C 0.495 177.794 177.300 -0.002 0.000 1.217 438 P CA 0.564 63.654 63.100 -0.016 0.000 0.783 438 P CB 0.793 32.474 31.700 -0.032 0.000 0.898 439 G N -0.133 108.670 108.800 0.005 0.000 2.906 439 G HA2 -0.107 3.854 3.960 0.002 0.000 0.196 439 G HA3 -0.107 3.854 3.960 0.002 0.000 0.196 439 G C -0.030 174.881 174.900 0.017 0.000 2.215 439 G CA 0.207 45.312 45.100 0.008 0.000 1.518 439 G HN 0.808 nan 8.290 nan 0.000 0.495 440 S N 0.518 116.236 115.700 0.030 0.000 2.718 440 S HA 0.778 5.249 4.470 0.002 0.000 0.300 440 S C 0.291 174.924 174.600 0.055 0.000 1.117 440 S CA -0.078 58.143 58.200 0.035 0.000 1.002 440 S CB 1.775 64.996 63.200 0.035 0.000 1.092 440 S HN 1.811 nan 8.310 nan 0.000 0.542 441 V N -0.257 119.685 119.914 0.047 0.000 2.715 441 V HA 0.350 4.471 4.120 0.002 0.000 0.299 441 V C -0.370 175.786 176.094 0.103 0.000 1.054 441 V CA -0.766 61.571 62.300 0.062 0.000 1.077 441 V CB -0.564 31.273 31.823 0.023 0.000 0.972 441 V HN 0.819 nan 8.190 nan 0.000 0.484 442 Y N 4.224 124.534 120.300 0.017 0.000 2.365 442 Y HA 0.415 4.966 4.550 0.002 0.000 0.340 442 Y C 0.250 176.152 175.900 0.004 0.000 1.016 442 Y CA -0.823 57.293 58.100 0.026 0.000 1.196 442 Y CB 0.546 39.036 38.460 0.051 0.000 1.167 442 Y HN 0.849 nan 8.280 nan 0.000 0.509 443 N N 8.689 126.972 118.700 -0.695 0.000 2.501 443 N HA 0.308 5.049 4.740 0.002 0.000 0.245 443 N C -2.849 172.052 175.510 -1.016 0.000 0.974 443 N CA -1.646 51.014 53.050 -0.650 0.000 0.941 443 N CB 0.899 39.191 38.487 -0.324 0.000 1.122 443 N HN 0.434 nan 8.380 nan 0.000 0.507 444 P HA -0.080 nan 4.420 nan 0.000 0.261 444 P C 0.574 177.566 177.300 -0.514 0.000 1.183 444 P CA -0.173 62.447 63.100 -0.799 0.000 0.761 444 P CB 0.267 31.485 31.700 -0.802 0.000 0.785 445 C N 2.576 121.744 119.300 -0.219 0.000 2.625 445 C HA 0.369 4.830 4.460 0.002 0.000 0.285 445 C C 0.267 175.281 174.990 0.039 0.000 1.279 445 C CA -0.628 58.345 59.018 -0.076 0.000 1.698 445 C CB -2.178 25.598 27.740 0.060 0.000 1.821 445 C HN 0.560 nan 8.230 nan 0.000 0.600 446 Y N -1.700 118.646 120.300 0.077 0.000 2.609 446 Y HA 0.774 5.325 4.550 0.002 0.000 0.342 446 Y C -0.742 175.208 175.900 0.084 0.000 1.058 446 Y CA -1.690 56.489 58.100 0.131 0.000 1.055 446 Y CB 0.999 39.564 38.460 0.176 0.000 1.292 446 Y HN 0.010 nan 8.280 nan 0.000 0.476 447 K N 1.786 122.332 120.400 0.243 0.000 2.565 447 K HA 0.600 4.921 4.320 0.002 0.000 0.249 447 K C -2.076 174.659 176.600 0.226 0.000 0.958 447 K CA -0.760 55.633 56.287 0.178 0.000 0.806 447 K CB 2.161 34.712 32.500 0.085 0.000 1.194 447 K HN 0.741 nan 8.250 nan 0.000 0.434 448 V N 5.759 125.814 119.914 0.234 0.000 2.455 448 V HA 0.161 4.282 4.120 0.002 0.000 0.273 448 V C 0.392 176.558 176.094 0.119 0.000 1.045 448 V CA -0.554 61.836 62.300 0.151 0.000 0.976 448 V CB 0.798 32.694 31.823 0.121 0.000 0.993 448 V HN 0.637 nan 8.190 nan 0.000 0.475 449 I N 6.153 126.797 120.570 0.124 0.000 2.311 449 I HA 0.160 4.331 4.170 0.002 0.000 0.297 449 I C 1.069 177.241 176.117 0.092 0.000 1.131 449 I CA 0.352 61.726 61.300 0.123 0.000 1.289 449 I CB 0.091 38.201 38.000 0.182 0.000 1.446 449 I HN 0.728 nan 8.210 nan 0.000 0.524 450 T N 0.000 114.594 114.554 0.067 0.000 3.816 450 T HA 0.000 4.351 4.350 0.002 0.000 0.228 450 T CA 0.000 62.128 62.100 0.047 0.000 1.349 450 T CB 0.000 68.892 68.868 0.040 0.000 0.612 450 T HN 0.000 nan 8.240 nan 0.000 0.658