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 2cgk_1_B DATA FIRST_RESID 2 DATA SEQUENCE TFRNCVAVDL GASSGRVMLA RYERECRSLT LREIHRFNNG LHSQNGYVTW DATA SEQUENCE DVDSLESAIR LGLNKVcAAG IAIDSIGIDT WGVDFVLLDQ QGQRVGLPVA DATA SEQUENCE YRDSRTNGLM AQAQQQLGKR DIYQRSGIQF LPFNTLYQLR ALTEQQPELI DATA SEQUENCE PHIAHALLMP DYFSYRLTGK MNWEYTNATT TQLVNINSDD WDESLLAWSG DATA SEQUENCE ANKAWFGRPT HPGNVIGHWI cPQGNEIPVV AVASHDTASA VIASPLNGSR DATA SEQUENCE AAYLSSGTWS LMGFESQTPF TNDTALAANI TNEGGAEGRY RVLKNIMGLW DATA SEQUENCE LLQRVLQERQ INDLPALIAA TQALPACRFI INPNDDRFIN PDEMCSEIQA DATA SEQUENCE ACREMAQPIP ESDAELARCI FDSLALLYAD VLHELAQLRG EDFSQLHIVG DATA SEQUENCE GGCQNTLLNQ LCADACGIRV IAGPVEASTL GNIGIQLMTL DELNNVDDFR DATA SEQUENCE QVVSTTANLT TFTPNPDSEI AHYVALIHS 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.846 174.700 0.243 0.000 1.109 2 T CA 0.000 62.205 62.100 0.175 0.000 1.349 2 T CB 0.000 68.922 68.868 0.089 0.000 0.612 3 F N -0.498 119.450 119.950 -0.004 0.000 2.603 3 F HA 0.935 5.463 4.527 0.002 0.000 0.317 3 F C -1.124 174.703 175.800 0.044 0.000 1.066 3 F CA -1.629 56.374 58.000 0.004 0.000 0.941 3 F CB 1.349 40.345 39.000 -0.006 0.000 1.291 3 F HN -0.218 nan 8.300 nan 0.000 0.472 4 R N 2.027 122.517 120.500 -0.018 0.000 2.621 4 R HA 0.446 4.787 4.340 0.002 0.000 0.292 4 R C -1.540 174.776 176.300 0.026 0.000 0.969 4 R CA -0.951 55.093 56.100 -0.094 0.000 0.887 4 R CB 1.788 32.114 30.300 0.044 0.000 1.180 4 R HN 0.716 nan 8.270 nan 0.000 0.450 5 N N 1.301 119.979 118.700 -0.037 0.000 2.392 5 N HA 0.363 5.103 4.740 0.002 0.000 0.283 5 N C -0.912 174.617 175.510 0.033 0.000 1.003 5 N CA -0.199 52.885 53.050 0.056 0.000 0.892 5 N CB 1.815 40.343 38.487 0.068 0.000 1.193 5 N HN 0.469 nan 8.380 nan 0.000 0.487 6 C N 1.432 120.759 119.300 0.046 0.000 2.507 6 C HA 0.555 5.016 4.460 0.002 0.000 0.319 6 C C 0.343 175.339 174.990 0.011 0.000 1.208 6 C CA -0.793 58.234 59.018 0.015 0.000 1.619 6 C CB 1.488 29.225 27.740 -0.004 0.000 2.230 6 C HN 0.361 nan 8.230 nan 0.000 0.492 7 V N 2.685 122.593 119.914 -0.011 0.000 2.394 7 V HA 0.712 4.833 4.120 0.002 0.000 0.282 7 V C 0.367 176.434 176.094 -0.045 0.000 1.031 7 V CA -0.091 62.194 62.300 -0.025 0.000 0.881 7 V CB 1.453 33.248 31.823 -0.047 0.000 0.982 7 V HN 1.055 nan 8.190 nan 0.000 0.451 8 A N 4.818 127.616 122.820 -0.036 0.000 2.287 8 A HA 0.762 5.083 4.320 0.002 0.000 0.317 8 A C -0.680 176.874 177.584 -0.049 0.000 1.220 8 A CA -0.493 51.516 52.037 -0.047 0.000 0.835 8 A CB 1.307 20.286 19.000 -0.035 0.000 1.180 8 A HN 0.648 nan 8.150 nan 0.000 0.500 9 V N 3.548 123.422 119.914 -0.067 0.000 2.304 9 V HA 0.227 4.348 4.120 0.002 0.000 0.269 9 V C -0.535 175.519 176.094 -0.067 0.000 1.036 9 V CA -0.367 61.893 62.300 -0.066 0.000 0.840 9 V CB 0.874 32.633 31.823 -0.105 0.000 1.036 9 V HN 0.857 nan 8.190 nan 0.000 0.466 10 D N 5.195 125.558 120.400 -0.062 0.000 2.349 10 D HA 0.499 5.140 4.640 0.002 0.000 0.232 10 D C -0.655 175.592 176.300 -0.088 0.000 1.071 10 D CA -0.129 53.831 54.000 -0.067 0.000 0.832 10 D CB 1.230 41.994 40.800 -0.060 0.000 1.086 10 D HN 0.370 nan 8.370 nan 0.000 0.504 11 L N 2.739 123.931 121.223 -0.052 0.000 2.341 11 L HA 0.741 5.082 4.340 0.002 0.000 0.278 11 L C 0.884 177.832 176.870 0.130 0.000 1.005 11 L CA -0.978 53.861 54.840 -0.002 0.000 0.818 11 L CB 2.105 44.179 42.059 0.024 0.000 1.259 11 L HN 0.321 nan 8.230 nan 0.000 0.418 12 G N 0.493 109.337 108.800 0.074 0.000 2.644 12 G HA2 0.549 4.510 3.960 0.002 0.000 0.307 12 G HA3 0.549 4.510 3.960 0.002 0.000 0.307 12 G C 0.527 175.366 174.900 -0.101 0.000 1.250 12 G CA 0.048 45.182 45.100 0.056 0.000 0.996 12 G HN 0.684 nan 8.290 nan 0.000 0.489 13 A N -0.542 122.114 122.820 -0.273 0.000 2.067 13 A HA 0.144 4.465 4.320 0.002 0.000 0.219 13 A C 2.128 179.645 177.584 -0.111 0.000 1.158 13 A CA 2.236 54.038 52.037 -0.391 0.000 0.661 13 A CB -0.158 18.655 19.000 -0.311 0.000 0.801 13 A HN 0.491 nan 8.150 nan 0.000 0.452 14 S N -1.250 114.394 115.700 -0.093 0.000 2.520 14 S HA 0.243 4.714 4.470 0.002 0.000 0.219 14 S C 0.361 174.932 174.600 -0.049 0.000 1.028 14 S CA 0.355 58.533 58.200 -0.037 0.000 0.921 14 S CB 0.194 63.375 63.200 -0.033 0.000 0.844 14 S HN 0.789 nan 8.310 nan 0.000 0.495 15 S N -0.357 115.279 115.700 -0.107 0.000 2.611 15 S HA 0.775 5.246 4.470 0.002 0.000 0.268 15 S C -0.648 173.730 174.600 -0.370 0.000 1.156 15 S CA -0.738 57.332 58.200 -0.216 0.000 0.817 15 S CB 1.320 64.399 63.200 -0.202 0.000 1.122 15 S HN 0.292 nan 8.310 nan 0.000 0.466 16 G N 0.009 108.292 108.800 -0.861 0.000 2.563 16 G HA2 0.759 4.720 3.960 0.002 0.000 0.302 16 G HA3 0.759 4.720 3.960 0.002 0.000 0.302 16 G C -1.515 172.674 174.900 -1.185 0.000 1.301 16 G CA -0.913 43.469 45.100 -1.197 0.000 0.965 16 G HN 0.648 nan 8.290 nan 0.000 0.480 17 R N -0.132 120.042 120.500 -0.544 0.000 2.698 17 R HA 0.529 4.870 4.340 0.002 0.000 0.275 17 R C -1.629 174.659 176.300 -0.020 0.000 1.001 17 R CA -0.798 55.153 56.100 -0.248 0.000 0.896 17 R CB 2.757 32.954 30.300 -0.170 0.000 1.218 17 R HN 0.328 nan 8.270 nan 0.000 0.462 18 V N 4.468 124.420 119.914 0.065 0.000 2.304 18 V HA 0.357 4.478 4.120 0.002 0.000 0.278 18 V C -0.109 176.011 176.094 0.043 0.000 1.018 18 V CA -0.518 61.828 62.300 0.078 0.000 0.814 18 V CB 1.310 33.219 31.823 0.143 0.000 1.021 18 V HN 0.564 nan 8.190 nan 0.000 0.440 19 M N 5.550 125.157 119.600 0.013 0.000 2.363 19 M HA 0.540 5.021 4.480 0.002 0.000 0.343 19 M C -0.800 175.512 176.300 0.021 0.000 1.165 19 M CA -0.669 54.641 55.300 0.017 0.000 1.046 19 M CB 2.071 34.676 32.600 0.007 0.000 1.648 19 M HN 0.333 nan 8.290 nan 0.000 0.452 20 L N 2.620 123.865 121.223 0.036 0.000 2.325 20 L HA 0.793 5.134 4.340 0.002 0.000 0.281 20 L C -1.096 175.811 176.870 0.062 0.000 1.004 20 L CA -0.197 54.671 54.840 0.046 0.000 0.823 20 L CB 1.205 43.297 42.059 0.056 0.000 1.236 20 L HN 0.872 nan 8.230 nan 0.000 0.415 21 A N 5.848 128.711 122.820 0.070 0.000 2.340 21 A HA 0.772 5.093 4.320 0.002 0.000 0.331 21 A C -0.558 177.108 177.584 0.137 0.000 1.140 21 A CA -0.763 51.333 52.037 0.098 0.000 0.801 21 A CB 1.130 20.185 19.000 0.093 0.000 1.234 21 A HN 0.779 nan 8.150 nan 0.000 0.469 22 R N 1.498 122.099 120.500 0.167 0.000 2.337 22 R HA 0.444 4.785 4.340 0.002 0.000 0.319 22 R C -2.037 174.424 176.300 0.267 0.000 0.954 22 R CA -0.376 55.857 56.100 0.221 0.000 0.840 22 R CB 0.728 31.143 30.300 0.191 0.000 1.164 22 R HN 0.719 nan 8.270 nan 0.000 0.472 23 Y N 2.874 123.260 120.300 0.144 0.000 2.335 23 Y HA 0.306 4.857 4.550 0.002 0.000 0.339 23 Y C -0.800 175.191 175.900 0.152 0.000 0.987 23 Y CA -0.986 57.190 58.100 0.127 0.000 1.140 23 Y CB 1.471 39.993 38.460 0.104 0.000 1.173 23 Y HN 0.566 nan 8.280 nan 0.000 0.486 24 E N 5.650 125.595 120.200 -0.425 0.000 2.035 24 E HA 0.209 4.560 4.350 0.002 0.000 0.271 24 E C 0.937 177.122 176.600 -0.691 0.000 0.953 24 E CA -0.421 55.779 56.400 -0.333 0.000 0.777 24 E CB 0.351 29.947 29.700 -0.174 0.000 1.104 24 E HN 0.805 nan 8.360 nan 0.000 0.408 25 R N 3.722 123.903 120.500 -0.532 0.000 2.096 25 R HA -0.108 4.233 4.340 0.002 0.000 0.235 25 R C 0.953 177.143 176.300 -0.183 0.000 1.127 25 R CA 0.986 56.863 56.100 -0.372 0.000 0.968 25 R CB -0.094 30.182 30.300 -0.040 0.000 0.861 25 R HN 0.319 nan 8.270 nan 0.000 0.440 26 E N 1.123 121.246 120.200 -0.128 0.000 2.012 26 E HA -0.186 4.165 4.350 0.002 0.000 0.197 26 E C 2.064 178.621 176.600 -0.072 0.000 1.007 26 E CA 1.911 58.270 56.400 -0.069 0.000 0.816 26 E CB -0.494 29.177 29.700 -0.049 0.000 0.762 26 E HN 0.487 nan 8.360 nan 0.000 0.451 27 C N -0.078 119.163 119.300 -0.098 0.000 2.522 27 C HA 0.182 4.642 4.460 0.002 0.000 0.271 27 C C 1.448 176.397 174.990 -0.069 0.000 1.425 27 C CA -0.031 58.944 59.018 -0.071 0.000 1.751 27 C CB -1.024 26.676 27.740 -0.067 0.000 1.775 27 C HN 0.507 nan 8.230 nan 0.000 0.557 28 R N 1.220 121.644 120.500 -0.126 0.000 3.878 28 R HA -0.169 4.172 4.340 0.002 0.000 0.330 28 R C 0.033 176.343 176.300 0.017 0.000 1.186 28 R CA 0.878 56.959 56.100 -0.032 0.000 0.885 28 R CB -2.055 28.269 30.300 0.041 0.000 1.377 28 R HN 0.688 nan 8.270 nan 0.000 0.523 29 S N -0.206 115.434 115.700 -0.100 0.000 2.525 29 S HA 0.652 5.123 4.470 0.002 0.000 0.290 29 S C -0.026 174.637 174.600 0.106 0.000 1.152 29 S CA -0.606 57.600 58.200 0.009 0.000 1.072 29 S CB 2.076 65.264 63.200 -0.020 0.000 1.027 29 S HN 0.455 nan 8.310 nan 0.000 0.500 30 L N 3.236 124.583 121.223 0.208 0.000 2.381 30 L HA 0.768 5.109 4.340 0.002 0.000 0.274 30 L C -0.768 176.196 176.870 0.157 0.000 0.988 30 L CA -0.287 54.722 54.840 0.282 0.000 0.824 30 L CB 2.015 44.278 42.059 0.340 0.000 1.263 30 L HN 1.024 nan 8.230 nan 0.000 0.410 31 T N 2.550 117.188 114.554 0.140 0.000 2.876 31 T HA 0.622 4.973 4.350 0.002 0.000 0.289 31 T C -0.354 174.402 174.700 0.093 0.000 1.014 31 T CA -0.749 61.407 62.100 0.094 0.000 0.986 31 T CB 1.691 70.599 68.868 0.067 0.000 1.021 31 T HN 0.540 nan 8.240 nan 0.000 0.458 32 L N 1.746 123.012 121.223 0.073 0.000 2.365 32 L HA 0.788 5.129 4.340 0.002 0.000 0.267 32 L C 0.409 177.310 176.870 0.051 0.000 1.033 32 L CA -1.238 53.640 54.840 0.063 0.000 0.802 32 L CB 1.505 43.597 42.059 0.054 0.000 1.267 32 L HN 0.801 nan 8.230 nan 0.000 0.457 33 R N 1.190 121.717 120.500 0.046 0.000 3.008 33 R HA 0.127 4.468 4.340 0.002 0.000 0.284 33 R C -1.440 174.884 176.300 0.039 0.000 1.187 33 R CA -0.499 55.626 56.100 0.042 0.000 1.139 33 R CB 1.050 31.378 30.300 0.047 0.000 1.273 33 R HN 0.652 nan 8.270 nan 0.000 0.410 34 E N 4.945 125.164 120.200 0.032 0.000 2.366 34 E HA 0.041 4.392 4.350 0.002 0.000 0.266 34 E C 0.815 177.446 176.600 0.052 0.000 1.015 34 E CA -0.080 56.339 56.400 0.031 0.000 0.906 34 E CB 0.886 30.596 29.700 0.016 0.000 0.979 34 E HN 0.424 nan 8.360 nan 0.000 0.443 35 I N 1.771 122.383 120.570 0.071 0.000 2.927 35 I HA 0.017 4.188 4.170 0.002 0.000 0.268 35 I C 0.512 176.735 176.117 0.176 0.000 1.153 35 I CA 0.793 62.153 61.300 0.099 0.000 1.459 35 I CB -0.266 37.787 38.000 0.088 0.000 1.149 35 I HN 0.519 nan 8.210 nan 0.000 0.443 36 H N 0.836 119.937 119.070 0.052 0.000 3.086 36 H HA 0.530 5.087 4.556 0.002 0.000 0.353 36 H C -0.891 174.506 175.328 0.114 0.000 1.134 36 H CA -0.680 55.420 56.048 0.087 0.000 1.248 36 H CB 1.436 31.259 29.762 0.100 0.000 1.878 36 H HN -0.114 nan 8.280 nan 0.000 0.527 37 R N 3.113 123.380 120.500 -0.387 0.000 2.832 37 R HA 0.643 4.984 4.340 0.002 0.000 0.271 37 R C -1.140 174.910 176.300 -0.416 0.000 0.996 37 R CA -0.937 54.941 56.100 -0.369 0.000 0.977 37 R CB 1.941 32.120 30.300 -0.202 0.000 1.168 37 R HN 0.482 nan 8.270 nan 0.000 0.482 38 F N -2.015 117.735 119.950 -0.332 0.000 2.693 38 F HA 0.449 4.977 4.527 0.001 0.000 0.309 38 F C -1.022 174.731 175.800 -0.079 0.000 1.129 38 F CA -1.374 56.507 58.000 -0.199 0.000 0.948 38 F CB 1.028 39.933 39.000 -0.158 0.000 1.315 38 F HN 0.161 nan 8.300 nan 0.000 0.447 39 N N 1.807 120.611 118.700 0.173 0.000 2.524 39 N HA 0.303 5.044 4.740 0.002 0.000 0.283 39 N C -1.427 174.210 175.510 0.213 0.000 1.142 39 N CA -0.328 52.788 53.050 0.109 0.000 0.984 39 N CB 1.543 40.098 38.487 0.113 0.000 1.155 39 N HN 0.871 nan 8.380 nan 0.000 0.467 40 N N -0.488 118.297 118.700 0.142 0.000 2.321 40 N HA 0.683 5.424 4.740 0.002 0.000 0.290 40 N C -1.209 174.431 175.510 0.218 0.000 1.212 40 N CA -0.662 52.518 53.050 0.217 0.000 0.767 40 N CB 2.064 40.633 38.487 0.137 0.000 1.494 40 N HN 0.558 nan 8.380 nan 0.000 0.479 41 G N 1.131 110.130 108.800 0.332 0.000 2.411 41 G HA2 0.257 4.218 3.960 0.002 0.000 0.295 41 G HA3 0.257 4.218 3.960 0.002 0.000 0.295 41 G C -1.504 173.568 174.900 0.287 0.000 1.542 41 G CA -0.757 44.502 45.100 0.265 0.000 0.814 41 G HN 0.457 nan 8.290 nan 0.000 0.557 42 L N 1.376 122.594 121.223 -0.008 0.000 2.439 42 L HA 0.413 4.754 4.340 0.002 0.000 0.269 42 L C 0.556 177.484 176.870 0.096 0.000 1.179 42 L CA -0.351 54.352 54.840 -0.229 0.000 0.828 42 L CB 0.636 42.440 42.059 -0.425 0.000 1.106 42 L HN 0.524 nan 8.230 nan 0.000 0.467 43 H N 0.542 119.494 119.070 -0.197 0.000 2.771 43 H HA 0.276 4.833 4.556 0.001 0.000 0.367 43 H C -0.841 174.419 175.328 -0.113 0.000 1.172 43 H CA -0.822 55.166 56.048 -0.100 0.000 1.186 43 H CB 2.330 32.071 29.762 -0.036 0.000 1.790 43 H HN 0.409 nan 8.280 nan 0.000 0.556 44 S N 1.459 117.179 115.700 0.033 0.000 2.269 44 S HA 0.058 4.529 4.470 0.002 0.000 0.194 44 S C -0.152 174.467 174.600 0.032 0.000 1.547 44 S CA -0.631 57.571 58.200 0.002 0.000 1.186 44 S CB 0.077 63.255 63.200 -0.037 0.000 1.069 44 S HN 0.481 nan 8.310 nan 0.000 0.473 45 Q N 2.935 122.778 119.800 0.071 0.000 3.047 45 Q HA 0.156 4.497 4.340 0.002 0.000 0.273 45 Q C -0.421 175.627 176.000 0.080 0.000 1.243 45 Q CA -0.221 55.632 55.803 0.083 0.000 0.929 45 Q CB -0.477 28.319 28.738 0.097 0.000 1.721 45 Q HN 0.566 nan 8.270 nan 0.000 0.471 46 N N 0.108 118.820 118.700 0.019 0.000 2.744 46 N HA -0.161 4.580 4.740 0.002 0.000 0.263 46 N C 0.527 175.957 175.510 -0.134 0.000 1.150 46 N CA 0.673 53.703 53.050 -0.034 0.000 0.668 46 N CB -1.244 37.236 38.487 -0.013 0.000 0.908 46 N HN 0.789 nan 8.380 nan 0.000 0.562 47 G N -0.478 108.237 108.800 -0.142 0.000 2.284 47 G HA2 -0.366 3.595 3.960 0.002 0.000 0.247 47 G HA3 -0.366 3.595 3.960 0.002 0.000 0.247 47 G C -0.127 174.621 174.900 -0.254 0.000 1.012 47 G CA 0.632 45.586 45.100 -0.242 0.000 0.618 47 G HN 0.548 nan 8.290 nan 0.000 0.521 48 Y N -0.061 120.207 120.300 -0.052 0.000 2.361 48 Y HA 0.559 5.109 4.550 0.001 0.000 0.332 48 Y C 0.506 176.341 175.900 -0.107 0.000 1.101 48 Y CA -1.288 56.768 58.100 -0.073 0.000 1.137 48 Y CB 2.181 40.603 38.460 -0.064 0.000 1.207 48 Y HN 0.046 nan 8.280 nan 0.000 0.463 49 V N 3.031 122.965 119.914 0.033 0.000 2.370 49 V HA 0.428 4.549 4.120 0.002 0.000 0.279 49 V C 0.001 175.953 176.094 -0.238 0.000 1.029 49 V CA -0.422 61.791 62.300 -0.145 0.000 0.870 49 V CB 1.106 32.779 31.823 -0.250 0.000 0.984 49 V HN 0.920 nan 8.190 nan 0.000 0.451 50 T N 0.814 115.216 114.554 -0.252 0.000 2.865 50 T HA 0.665 5.016 4.350 0.002 0.000 0.294 50 T C -1.276 173.217 174.700 -0.345 0.000 1.119 50 T CA -0.837 61.090 62.100 -0.289 0.000 1.007 50 T CB 1.600 70.401 68.868 -0.113 0.000 1.225 50 T HN 0.424 nan 8.240 nan 0.000 0.515 51 W N 0.690 121.952 121.300 -0.062 0.000 2.478 51 W HA 0.441 5.101 4.660 0.002 0.000 0.318 51 W C 0.139 176.586 176.519 -0.120 0.000 1.062 51 W CA -0.711 56.605 57.345 -0.049 0.000 1.210 51 W CB 1.144 30.694 29.460 0.151 0.000 1.325 51 W HN 0.629 nan 8.180 nan 0.000 0.496 52 D N 3.052 123.443 120.400 -0.014 0.000 2.671 52 D HA -0.036 4.605 4.640 0.002 0.000 0.228 52 D C 1.547 177.942 176.300 0.158 0.000 1.102 52 D CA 0.084 54.043 54.000 -0.068 0.000 1.044 52 D CB 0.369 41.012 40.800 -0.260 0.000 1.113 52 D HN 0.319 nan 8.370 nan 0.000 0.480 53 V N 0.465 120.521 119.914 0.236 0.000 2.317 53 V HA -0.271 3.850 4.120 0.002 0.000 0.251 53 V C 1.519 177.840 176.094 0.378 0.000 1.065 53 V CA 1.659 64.187 62.300 0.380 0.000 1.049 53 V CB -0.322 31.604 31.823 0.171 0.000 0.651 53 V HN 0.160 nan 8.190 nan 0.000 0.450 54 D N 0.641 121.175 120.400 0.222 0.000 2.178 54 D HA -0.094 4.547 4.640 0.002 0.000 0.201 54 D C 2.437 178.808 176.300 0.118 0.000 0.980 54 D CA 1.841 55.944 54.000 0.172 0.000 0.842 54 D CB -0.247 40.622 40.800 0.114 0.000 0.948 54 D HN 0.589 nan 8.370 nan 0.000 0.472 55 S N 0.157 115.916 115.700 0.098 0.000 2.387 55 S HA 0.010 4.481 4.470 0.002 0.000 0.226 55 S C 2.185 176.765 174.600 -0.035 0.000 1.026 55 S CA 0.280 58.507 58.200 0.045 0.000 0.972 55 S CB -0.006 63.238 63.200 0.074 0.000 0.814 55 S HN 0.240 nan 8.310 nan 0.000 0.477 56 L N 1.317 122.554 121.223 0.023 0.000 2.056 56 L HA -0.100 4.241 4.340 0.002 0.000 0.207 56 L C 2.692 179.402 176.870 -0.266 0.000 1.078 56 L CA 1.338 56.084 54.840 -0.155 0.000 0.749 56 L CB -0.510 41.548 42.059 -0.002 0.000 0.901 56 L HN 0.380 nan 8.230 nan 0.000 0.433 57 E N 0.006 120.224 120.200 0.029 0.000 2.118 57 E HA -0.204 4.147 4.350 0.002 0.000 0.195 57 E C 2.190 178.736 176.600 -0.090 0.000 0.992 57 E CA 1.465 57.883 56.400 0.030 0.000 0.804 57 E CB 0.154 29.964 29.700 0.183 0.000 0.741 57 E HN 0.369 nan 8.360 nan 0.000 0.458 58 S N 0.300 115.947 115.700 -0.088 0.000 2.348 58 S HA -0.144 4.326 4.470 0.002 0.000 0.221 58 S C 2.059 176.544 174.600 -0.193 0.000 1.033 58 S CA 1.037 59.177 58.200 -0.099 0.000 1.010 58 S CB -0.318 62.846 63.200 -0.061 0.000 0.891 58 S HN 0.502 nan 8.310 nan 0.000 0.442 59 A N 1.317 123.929 122.820 -0.347 0.000 1.940 59 A HA -0.091 4.230 4.320 0.002 0.000 0.219 59 A C 2.066 179.395 177.584 -0.426 0.000 1.176 59 A CA 1.327 53.058 52.037 -0.510 0.000 0.631 59 A CB -0.768 17.404 19.000 -1.381 0.000 0.814 59 A HN 0.502 nan 8.150 nan 0.000 0.446 60 I N -1.109 119.187 120.570 -0.456 0.000 2.202 60 I HA -0.256 3.915 4.170 0.002 0.000 0.242 60 I C 2.775 178.749 176.117 -0.238 0.000 1.091 60 I CA 1.380 62.509 61.300 -0.285 0.000 1.368 60 I CB -0.385 37.419 38.000 -0.326 0.000 1.058 60 I HN 0.284 nan 8.210 nan 0.000 0.410 61 R N 0.309 120.688 120.500 -0.203 0.000 2.091 61 R HA -0.197 4.144 4.340 0.002 0.000 0.238 61 R C 2.309 178.562 176.300 -0.078 0.000 1.136 61 R CA 1.287 57.320 56.100 -0.111 0.000 0.959 61 R CB -0.558 29.745 30.300 0.004 0.000 0.856 61 R HN 0.235 nan 8.270 nan 0.000 0.437 62 L N 0.306 121.449 121.223 -0.134 0.000 2.042 62 L HA -0.092 4.249 4.340 0.002 0.000 0.210 62 L C 2.179 178.924 176.870 -0.208 0.000 1.076 62 L CA 2.153 56.881 54.840 -0.187 0.000 0.749 62 L CB -0.782 41.087 42.059 -0.317 0.000 0.893 62 L HN 0.213 nan 8.230 nan 0.000 0.432 63 G N -1.128 107.562 108.800 -0.182 0.000 2.403 63 G HA2 -0.145 3.816 3.960 0.002 0.000 0.216 63 G HA3 -0.145 3.816 3.960 0.002 0.000 0.216 63 G C 1.565 176.427 174.900 -0.065 0.000 1.154 63 G CA 0.732 45.789 45.100 -0.072 0.000 0.784 63 G HN 0.398 nan 8.290 nan 0.000 0.538 64 L N 0.254 121.386 121.223 -0.151 0.000 2.046 64 L HA -0.095 4.246 4.340 0.002 0.000 0.208 64 L C 2.646 179.545 176.870 0.049 0.000 1.077 64 L CA 1.355 56.050 54.840 -0.243 0.000 0.747 64 L CB -0.498 41.056 42.059 -0.842 0.000 0.896 64 L HN 0.245 nan 8.230 nan 0.000 0.432 65 N N -0.312 118.467 118.700 0.131 0.000 2.216 65 N HA -0.189 4.552 4.740 0.002 0.000 0.183 65 N C 1.816 177.374 175.510 0.080 0.000 1.017 65 N CA 0.621 53.786 53.050 0.191 0.000 0.861 65 N CB 0.007 38.585 38.487 0.151 0.000 0.986 65 N HN 0.225 nan 8.380 nan 0.000 0.428 66 K N 1.055 121.465 120.400 0.016 0.000 2.209 66 K HA -0.083 4.238 4.320 0.002 0.000 0.204 66 K C 1.525 178.145 176.600 0.035 0.000 1.048 66 K CA 0.784 57.073 56.287 0.004 0.000 0.940 66 K CB 0.146 32.627 32.500 -0.032 0.000 0.729 66 K HN 0.011 nan 8.250 nan 0.000 0.451 67 V N 0.313 120.257 119.914 0.050 0.000 2.346 67 V HA -0.256 3.865 4.120 0.002 0.000 0.244 67 V C 2.411 178.551 176.094 0.077 0.000 1.037 67 V CA 1.399 63.736 62.300 0.062 0.000 1.029 67 V CB -0.343 31.516 31.823 0.060 0.000 0.663 67 V HN 0.475 nan 8.190 nan 0.000 0.454 68 c N 0.410 119.074 118.600 0.106 0.000 2.422 68 c HA -0.069 4.502 4.570 0.002 0.000 0.279 68 c C 3.033 177.158 174.090 0.058 0.000 1.305 68 c CA 0.862 57.248 56.329 0.096 0.000 1.757 68 c CB -1.192 41.394 42.510 0.126 0.000 1.962 68 c HN 0.621 nan 8.230 nan 0.000 0.499 69 A N -0.214 122.636 122.820 0.051 0.000 2.067 69 A HA 0.220 4.541 4.320 0.002 0.000 0.219 69 A C 2.008 179.610 177.584 0.031 0.000 1.158 69 A CA 1.521 53.577 52.037 0.031 0.000 0.661 69 A CB -0.455 18.559 19.000 0.024 0.000 0.801 69 A HN 0.586 nan 8.150 nan 0.000 0.452 70 A N -0.903 121.941 122.820 0.039 0.000 2.359 70 A HA 0.435 4.755 4.320 0.002 0.000 0.240 70 A C 1.595 179.205 177.584 0.044 0.000 1.306 70 A CA 0.788 52.848 52.037 0.039 0.000 0.898 70 A CB -1.409 17.617 19.000 0.043 0.000 0.956 70 A HN 1.706 nan 8.150 nan 0.000 0.497 71 G N -0.194 108.631 108.800 0.042 0.000 2.337 71 G HA2 -0.275 3.686 3.960 0.002 0.000 0.290 71 G HA3 -0.275 3.686 3.960 0.002 0.000 0.290 71 G C 0.093 175.030 174.900 0.061 0.000 1.003 71 G CA 0.844 45.970 45.100 0.044 0.000 0.825 71 G HN 0.584 nan 8.290 nan 0.000 0.509 72 I N 0.660 121.272 120.570 0.070 0.000 2.353 72 I HA 0.548 4.719 4.170 0.002 0.000 0.293 72 I C 0.888 177.051 176.117 0.076 0.000 0.992 72 I CA -0.644 60.711 61.300 0.092 0.000 1.268 72 I CB 1.707 39.766 38.000 0.098 0.000 1.387 72 I HN 0.221 nan 8.210 nan 0.000 0.478 73 A N 7.659 130.519 122.820 0.067 0.000 2.409 73 A HA 0.568 4.889 4.320 0.002 0.000 0.262 73 A C -0.378 177.209 177.584 0.005 0.000 1.113 73 A CA -0.231 51.816 52.037 0.016 0.000 0.790 73 A CB 0.105 19.082 19.000 -0.038 0.000 1.046 73 A HN 0.503 nan 8.150 nan 0.000 0.496 74 I N 2.797 123.379 120.570 0.020 0.000 2.355 74 I HA 0.223 4.394 4.170 0.002 0.000 0.288 74 I C 0.249 176.373 176.117 0.012 0.000 0.999 74 I CA -0.424 60.894 61.300 0.030 0.000 1.163 74 I CB 1.094 39.142 38.000 0.080 0.000 1.316 74 I HN 0.737 nan 8.210 nan 0.000 0.454 75 D N 3.464 123.857 120.400 -0.011 0.000 2.271 75 D HA 0.018 4.659 4.640 0.002 0.000 0.206 75 D C 0.366 176.672 176.300 0.010 0.000 0.967 75 D CA 0.890 54.880 54.000 -0.016 0.000 0.867 75 D CB 0.891 41.666 40.800 -0.042 0.000 0.960 75 D HN 0.643 nan 8.370 nan 0.000 0.509 76 S N -0.266 115.443 115.700 0.014 0.000 2.597 76 S HA 0.447 4.918 4.470 0.002 0.000 0.274 76 S C -1.400 173.198 174.600 -0.003 0.000 1.132 76 S CA -1.001 57.208 58.200 0.015 0.000 0.835 76 S CB 1.737 64.935 63.200 -0.004 0.000 1.092 76 S HN -0.088 nan 8.310 nan 0.000 0.457 77 I N 0.787 121.349 120.570 -0.014 0.000 2.740 77 I HA 0.856 5.027 4.170 0.002 0.000 0.303 77 I C 0.492 176.571 176.117 -0.064 0.000 1.044 77 I CA -0.408 60.857 61.300 -0.058 0.000 1.064 77 I CB 1.691 39.630 38.000 -0.101 0.000 1.249 77 I HN 1.147 nan 8.210 nan 0.000 0.433 78 G N 4.959 113.712 108.800 -0.079 0.000 2.753 78 G HA2 0.723 4.684 3.960 0.002 0.000 0.295 78 G HA3 0.723 4.684 3.960 0.002 0.000 0.295 78 G C -1.587 173.265 174.900 -0.080 0.000 1.437 78 G CA -0.291 44.765 45.100 -0.075 0.000 1.094 78 G HN 0.334 nan 8.290 nan 0.000 0.540 79 I N 1.454 121.981 120.570 -0.072 0.000 2.474 79 I HA 0.466 4.637 4.170 0.002 0.000 0.294 79 I C -0.901 175.179 176.117 -0.061 0.000 1.005 79 I CA -0.645 60.612 61.300 -0.071 0.000 1.113 79 I CB 2.513 40.478 38.000 -0.059 0.000 1.289 79 I HN 0.713 nan 8.210 nan 0.000 0.436 80 D N 2.717 123.078 120.400 -0.066 0.000 2.738 80 D HA 0.790 5.431 4.640 0.002 0.000 0.237 80 D C -0.488 175.765 176.300 -0.078 0.000 1.123 80 D CA -0.538 53.429 54.000 -0.056 0.000 0.856 80 D CB 2.217 42.993 40.800 -0.039 0.000 1.552 80 D HN 0.604 nan 8.370 nan 0.000 0.480 81 T N -1.813 112.680 114.554 -0.101 0.000 2.681 81 T HA 0.575 4.926 4.350 0.002 0.000 0.296 81 T C -0.982 173.686 174.700 -0.054 0.000 1.157 81 T CA -1.356 60.633 62.100 -0.184 0.000 1.025 81 T CB 0.023 68.525 68.868 -0.611 0.000 1.441 81 T HN 0.706 nan 8.240 nan 0.000 0.504 82 W N 0.507 121.788 121.300 -0.032 0.000 2.079 82 W HA 0.677 5.338 4.660 0.001 0.000 0.354 82 W C 0.464 176.994 176.519 0.018 0.000 1.302 82 W CA -0.184 57.168 57.345 0.012 0.000 1.281 82 W CB -0.360 29.031 29.460 -0.115 0.000 1.165 82 W HN 0.936 nan 8.180 nan 0.000 0.603 83 G N -0.660 108.226 108.800 0.144 0.000 2.671 83 G HA2 0.448 4.409 3.960 0.002 0.000 0.275 83 G HA3 0.448 4.409 3.960 0.002 0.000 0.275 83 G C 0.351 175.317 174.900 0.111 0.000 1.368 83 G CA -0.276 44.754 45.100 -0.118 0.000 1.044 83 G HN 1.258 nan 8.290 nan 0.000 0.543 84 V N -1.146 118.826 119.914 0.097 0.000 0.449 84 V HA -0.261 3.860 4.120 0.002 0.000 0.092 84 V C 0.735 177.046 176.094 0.361 0.000 2.531 84 V CA 2.281 64.744 62.300 0.272 0.000 3.708 84 V CB -1.878 30.187 31.823 0.403 0.000 0.981 84 V HN 0.737 nan 8.190 nan 0.000 1.031 85 D N 1.037 121.636 120.400 0.332 0.000 2.362 85 D HA 0.583 5.224 4.640 0.002 0.000 0.242 85 D C -0.321 176.076 176.300 0.161 0.000 1.132 85 D CA 0.628 54.787 54.000 0.265 0.000 0.907 85 D CB 0.780 41.900 40.800 0.532 0.000 1.195 85 D HN 0.579 nan 8.370 nan 0.000 0.429 86 F N -1.818 118.190 119.950 0.097 0.000 2.715 86 F HA 0.721 5.249 4.527 0.001 0.000 0.318 86 F C -1.443 174.294 175.800 -0.105 0.000 1.141 86 F CA -1.199 56.793 58.000 -0.013 0.000 0.950 86 F CB 0.877 39.913 39.000 0.061 0.000 1.374 86 F HN 0.056 nan 8.300 nan 0.000 0.477 87 V N 2.340 122.276 119.914 0.038 0.000 2.709 87 V HA 0.489 4.610 4.120 0.002 0.000 0.308 87 V C -0.510 175.546 176.094 -0.064 0.000 1.062 87 V CA -0.803 61.370 62.300 -0.212 0.000 0.901 87 V CB 1.912 33.285 31.823 -0.750 0.000 1.003 87 V HN 0.739 nan 8.190 nan 0.000 0.425 88 L N 5.420 126.594 121.223 -0.082 0.000 2.334 88 L HA 0.644 4.985 4.340 0.002 0.000 0.277 88 L C -0.649 176.104 176.870 -0.194 0.000 1.075 88 L CA -0.311 54.431 54.840 -0.163 0.000 0.804 88 L CB 1.102 43.047 42.059 -0.190 0.000 1.174 88 L HN 0.373 nan 8.230 nan 0.000 0.438 89 L N 1.624 122.719 121.223 -0.213 0.000 2.388 89 L HA 0.463 4.804 4.340 0.002 0.000 0.264 89 L C -0.892 175.889 176.870 -0.148 0.000 0.998 89 L CA -0.977 53.775 54.840 -0.146 0.000 0.817 89 L CB 2.293 44.262 42.059 -0.150 0.000 1.338 89 L HN 0.612 nan 8.230 nan 0.000 0.414 90 D N -0.135 120.220 120.400 -0.075 0.000 2.388 90 D HA 0.129 4.770 4.640 0.002 0.000 0.254 90 D C 0.548 176.843 176.300 -0.009 0.000 1.111 90 D CA -0.638 53.329 54.000 -0.055 0.000 0.993 90 D CB 0.832 41.635 40.800 0.005 0.000 1.118 90 D HN 0.382 nan 8.370 nan 0.000 0.502 91 Q N -0.875 118.917 119.800 -0.013 0.000 2.297 91 Q HA -0.181 4.160 4.340 0.002 0.000 0.208 91 Q C 1.235 177.279 176.000 0.072 0.000 0.981 91 Q CA 1.695 57.518 55.803 0.033 0.000 0.876 91 Q CB -0.182 28.559 28.738 0.006 0.000 0.921 91 Q HN 0.483 nan 8.270 nan 0.000 0.446 92 Q N -1.440 118.396 119.800 0.060 0.000 2.403 92 Q HA 0.269 4.609 4.340 0.002 0.000 0.203 92 Q C 0.772 176.832 176.000 0.101 0.000 0.932 92 Q CA 0.719 56.565 55.803 0.071 0.000 0.945 92 Q CB 0.237 29.008 28.738 0.055 0.000 1.045 92 Q HN 0.444 nan 8.270 nan 0.000 0.511 93 G N 0.153 109.022 108.800 0.115 0.000 2.143 93 G HA2 -0.318 3.643 3.960 0.002 0.000 0.248 93 G HA3 -0.318 3.643 3.960 0.002 0.000 0.248 93 G C -0.226 174.764 174.900 0.150 0.000 0.991 93 G CA 0.023 45.227 45.100 0.174 0.000 0.689 93 G HN 0.364 nan 8.290 nan 0.000 0.522 94 Q N -0.296 119.553 119.800 0.082 0.000 2.230 94 Q HA 0.600 4.941 4.340 0.002 0.000 0.253 94 Q C 0.695 176.709 176.000 0.023 0.000 0.919 94 Q CA -0.757 55.084 55.803 0.064 0.000 0.908 94 Q CB 1.196 29.961 28.738 0.045 0.000 1.245 94 Q HN 0.414 nan 8.270 nan 0.000 0.437 95 R N 0.687 121.201 120.500 0.023 0.000 2.570 95 R HA 0.126 4.467 4.340 0.002 0.000 0.277 95 R C -0.784 175.476 176.300 -0.065 0.000 1.039 95 R CA 0.064 56.142 56.100 -0.037 0.000 1.065 95 R CB 0.396 30.672 30.300 -0.041 0.000 0.964 95 R HN 0.311 nan 8.270 nan 0.000 0.428 96 V N 3.831 123.682 119.914 -0.105 0.000 2.293 96 V HA 0.459 4.580 4.120 0.002 0.000 0.275 96 V C 0.719 176.736 176.094 -0.129 0.000 1.021 96 V CA 0.319 62.549 62.300 -0.117 0.000 0.815 96 V CB 0.590 32.331 31.823 -0.137 0.000 1.025 96 V HN 1.118 nan 8.190 nan 0.000 0.448 97 G N 4.691 113.420 108.800 -0.119 0.000 2.660 97 G HA2 -0.154 3.807 3.960 0.002 0.000 0.215 97 G HA3 -0.154 3.807 3.960 0.002 0.000 0.215 97 G C -0.736 174.080 174.900 -0.140 0.000 1.345 97 G CA -0.486 44.537 45.100 -0.129 0.000 0.877 97 G HN 0.658 nan 8.290 nan 0.000 0.549 98 L N 1.348 122.457 121.223 -0.189 0.000 2.399 98 L HA 0.533 4.874 4.340 0.002 0.000 0.265 98 L C -1.511 175.231 176.870 -0.214 0.000 1.089 98 L CA -1.826 52.901 54.840 -0.188 0.000 0.802 98 L CB 1.608 43.531 42.059 -0.226 0.000 1.180 98 L HN 0.488 nan 8.230 nan 0.000 0.454 99 P HA 0.134 nan 4.420 nan 0.000 0.241 99 P C -0.534 176.691 177.300 -0.126 0.000 1.780 99 P CA -0.214 62.794 63.100 -0.153 0.000 1.111 99 P CB 0.408 32.061 31.700 -0.080 0.000 1.852 100 V N 3.072 122.842 119.914 -0.240 0.000 2.529 100 V HA 0.181 4.302 4.120 0.002 0.000 0.292 100 V C 1.316 177.309 176.094 -0.168 0.000 1.028 100 V CA -0.140 62.014 62.300 -0.244 0.000 1.074 100 V CB 0.079 31.736 31.823 -0.276 0.000 0.958 100 V HN 0.552 nan 8.190 nan 0.000 0.481 101 A N 4.597 127.245 122.820 -0.287 0.000 2.313 101 A HA 0.421 4.742 4.320 0.002 0.000 0.261 101 A C 0.778 178.292 177.584 -0.116 0.000 1.090 101 A CA -0.100 51.747 52.037 -0.316 0.000 0.807 101 A CB 0.046 18.390 19.000 -1.093 0.000 1.055 101 A HN 1.060 nan 8.150 nan 0.000 0.492 102 Y N -0.715 119.601 120.300 0.026 0.000 2.421 102 Y HA 0.050 4.601 4.550 0.002 0.000 0.292 102 Y C 1.623 177.463 175.900 -0.100 0.000 1.136 102 Y CA 1.353 59.467 58.100 0.022 0.000 1.255 102 Y CB -0.122 38.303 38.460 -0.059 0.000 0.991 102 Y HN 0.497 nan 8.280 nan 0.000 0.552 103 R N 2.033 121.798 120.500 -1.225 0.000 2.423 103 R HA 0.128 4.469 4.340 0.002 0.000 0.248 103 R C -1.019 175.039 176.300 -0.403 0.000 1.019 103 R CA -0.195 55.342 56.100 -0.940 0.000 1.119 103 R CB -1.192 28.447 30.300 -1.102 0.000 1.176 103 R HN 0.496 nan 8.270 nan 0.000 0.526 104 D N -2.068 118.193 120.400 -0.232 0.000 2.340 104 D HA 0.064 4.705 4.640 0.002 0.000 0.251 104 D C 0.726 177.031 176.300 0.009 0.000 1.080 104 D CA 0.053 54.002 54.000 -0.084 0.000 0.971 104 D CB 1.426 42.217 40.800 -0.015 0.000 1.137 104 D HN 0.098 nan 8.370 nan 0.000 0.475 105 S N 1.049 116.770 115.700 0.034 0.000 2.548 105 S HA -0.059 4.412 4.470 0.002 0.000 0.215 105 S C 1.695 176.351 174.600 0.094 0.000 0.976 105 S CA -0.064 58.171 58.200 0.059 0.000 0.908 105 S CB -0.273 62.944 63.200 0.030 0.000 0.781 105 S HN 0.607 nan 8.310 nan 0.000 0.519 106 R N 1.937 122.509 120.500 0.120 0.000 2.185 106 R HA -0.124 4.217 4.340 0.002 0.000 0.247 106 R C 1.632 178.026 176.300 0.157 0.000 1.159 106 R CA 1.964 58.151 56.100 0.146 0.000 0.988 106 R CB -1.747 28.664 30.300 0.185 0.000 0.871 106 R HN 0.558 nan 8.270 nan 0.000 0.458 107 T N -2.313 112.350 114.554 0.182 0.000 3.107 107 T HA 0.104 4.454 4.350 0.002 0.000 0.249 107 T C 0.141 174.938 174.700 0.162 0.000 1.096 107 T CA -0.467 61.764 62.100 0.217 0.000 1.012 107 T CB -0.473 68.581 68.868 0.309 0.000 0.977 107 T HN 0.300 nan 8.240 nan 0.000 0.527 108 N N 1.717 120.491 118.700 0.124 0.000 2.411 108 N HA 0.351 5.092 4.740 0.002 0.000 0.261 108 N C 1.307 176.860 175.510 0.071 0.000 1.248 108 N CA 0.594 53.696 53.050 0.087 0.000 0.885 108 N CB 0.210 38.739 38.487 0.070 0.000 1.062 108 N HN 0.453 nan 8.380 nan 0.000 0.471 109 G N 1.505 110.331 108.800 0.044 0.000 2.268 109 G HA2 -0.308 3.653 3.960 0.002 0.000 0.240 109 G HA3 -0.308 3.653 3.960 0.002 0.000 0.240 109 G C 0.853 175.781 174.900 0.047 0.000 1.010 109 G CA 0.094 45.215 45.100 0.036 0.000 0.618 109 G HN 0.464 nan 8.290 nan 0.000 0.516 110 L N 0.203 121.475 121.223 0.083 0.000 2.093 110 L HA 0.089 4.430 4.340 0.002 0.000 0.208 110 L C 2.925 179.796 176.870 0.002 0.000 1.085 110 L CA 1.853 56.797 54.840 0.174 0.000 0.755 110 L CB -0.542 41.709 42.059 0.321 0.000 0.904 110 L HN 0.493 nan 8.230 nan 0.000 0.435 111 M N 0.390 119.758 119.600 -0.386 0.000 2.073 111 M HA -0.254 4.227 4.480 0.002 0.000 0.258 111 M C 2.421 178.534 176.300 -0.312 0.000 1.070 111 M CA 2.306 57.114 55.300 -0.819 0.000 1.103 111 M CB -0.161 32.020 32.600 -0.700 0.000 1.321 111 M HN 0.249 nan 8.290 nan 0.000 0.405 112 A N -0.293 122.422 122.820 -0.176 0.000 1.978 112 A HA -0.277 4.044 4.320 0.002 0.000 0.220 112 A C 2.014 179.566 177.584 -0.053 0.000 1.170 112 A CA 2.067 54.036 52.037 -0.112 0.000 0.636 112 A CB -0.991 17.966 19.000 -0.072 0.000 0.810 112 A HN 0.800 nan 8.150 nan 0.000 0.448 113 Q N -0.564 119.249 119.800 0.022 0.000 2.079 113 Q HA -0.073 4.268 4.340 0.002 0.000 0.200 113 Q C 2.164 178.226 176.000 0.102 0.000 0.974 113 Q CA 1.452 57.328 55.803 0.122 0.000 0.840 113 Q CB -0.363 28.527 28.738 0.253 0.000 0.898 113 Q HN 0.578 nan 8.270 nan 0.000 0.430 114 A N 0.757 123.572 122.820 -0.007 0.000 1.940 114 A HA -0.250 4.071 4.320 0.002 0.000 0.219 114 A C 1.925 179.358 177.584 -0.252 0.000 1.176 114 A CA 1.727 53.502 52.037 -0.436 0.000 0.631 114 A CB -0.518 18.106 19.000 -0.626 0.000 0.814 114 A HN 0.589 nan 8.150 nan 0.000 0.446 115 Q N -0.831 118.888 119.800 -0.135 0.000 2.172 115 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 115 Q C 2.179 178.121 176.000 -0.096 0.000 0.964 115 Q CA 1.461 57.185 55.803 -0.131 0.000 0.855 115 Q CB -0.171 28.427 28.738 -0.232 0.000 0.918 115 Q HN 0.794 nan 8.270 nan 0.000 0.444 116 Q N 0.403 120.165 119.800 -0.063 0.000 2.123 116 Q HA -0.125 4.216 4.340 0.002 0.000 0.199 116 Q C 2.020 178.019 176.000 -0.002 0.000 0.966 116 Q CA 1.067 56.854 55.803 -0.026 0.000 0.845 116 Q CB 0.168 28.907 28.738 0.001 0.000 0.907 116 Q HN 0.426 nan 8.270 nan 0.000 0.439 117 Q N -0.431 119.376 119.800 0.012 0.000 2.123 117 Q HA -0.047 4.294 4.340 0.002 0.000 0.196 117 Q C 1.519 177.521 176.000 0.003 0.000 0.958 117 Q CA 0.768 56.601 55.803 0.050 0.000 0.841 117 Q CB 0.287 29.135 28.738 0.183 0.000 0.915 117 Q HN 0.223 nan 8.270 nan 0.000 0.455 118 L N -1.364 119.807 121.223 -0.086 0.000 2.388 118 L HA 0.291 4.632 4.340 0.002 0.000 0.209 118 L C 0.661 177.512 176.870 -0.032 0.000 1.061 118 L CA 1.123 55.922 54.840 -0.068 0.000 0.834 118 L CB 0.383 42.350 42.059 -0.152 0.000 1.029 118 L HN 0.250 nan 8.230 nan 0.000 0.473 119 G N -0.303 108.473 108.800 -0.039 0.000 3.326 119 G HA2 -0.132 3.829 3.960 0.002 0.000 0.681 119 G HA3 -0.132 3.829 3.960 0.002 0.000 0.681 119 G C 0.340 175.250 174.900 0.018 0.000 1.255 119 G CA -0.023 45.067 45.100 -0.016 0.000 0.976 119 G HN 0.026 nan 8.290 nan 0.000 0.563 120 K N 0.966 121.341 120.400 -0.041 0.000 2.015 120 K HA -0.158 4.163 4.320 0.002 0.000 0.216 120 K C 2.646 179.338 176.600 0.153 0.000 1.052 120 K CA 1.965 58.208 56.287 -0.073 0.000 0.937 120 K CB -0.102 32.246 32.500 -0.252 0.000 0.719 120 K HN 0.575 nan 8.250 nan 0.000 0.446 121 R N 0.100 120.656 120.500 0.094 0.000 2.115 121 R HA -0.133 4.208 4.340 0.002 0.000 0.230 121 R C 2.067 178.468 176.300 0.170 0.000 1.111 121 R CA 1.625 57.819 56.100 0.157 0.000 0.976 121 R CB -0.279 30.073 30.300 0.086 0.000 0.870 121 R HN 0.358 nan 8.270 nan 0.000 0.445 122 D N 0.584 121.052 120.400 0.113 0.000 2.117 122 D HA -0.083 4.558 4.640 0.002 0.000 0.198 122 D C 1.724 178.078 176.300 0.090 0.000 0.982 122 D CA 0.988 55.035 54.000 0.078 0.000 0.828 122 D CB 0.106 40.931 40.800 0.042 0.000 0.967 122 D HN 0.101 nan 8.370 nan 0.000 0.464 123 I N -0.416 120.239 120.570 0.142 0.000 2.252 123 I HA -0.240 3.931 4.170 0.002 0.000 0.245 123 I C 1.960 178.139 176.117 0.104 0.000 1.102 123 I CA 0.835 62.205 61.300 0.116 0.000 1.385 123 I CB -0.336 37.789 38.000 0.209 0.000 1.064 123 I HN 0.128 nan 8.210 nan 0.000 0.414 124 Y N 1.726 122.097 120.300 0.119 0.000 2.200 124 Y HA -0.241 4.309 4.550 0.001 0.000 0.290 124 Y C 2.565 178.473 175.900 0.014 0.000 1.137 124 Y CA 1.630 59.766 58.100 0.060 0.000 1.163 124 Y CB -0.263 38.334 38.460 0.229 0.000 0.988 124 Y HN 0.177 nan 8.280 nan 0.000 0.518 125 Q N -0.644 119.184 119.800 0.047 0.000 2.369 125 Q HA -0.098 4.243 4.340 0.002 0.000 0.206 125 Q C 2.130 178.069 176.000 -0.102 0.000 0.963 125 Q CA 0.871 56.636 55.803 -0.064 0.000 0.894 125 Q CB 0.016 28.770 28.738 0.026 0.000 0.965 125 Q HN 0.473 nan 8.270 nan 0.000 0.475 126 R N -0.310 120.145 120.500 -0.075 0.000 2.100 126 R HA -0.012 4.329 4.340 0.002 0.000 0.220 126 R C 2.282 178.516 176.300 -0.110 0.000 1.091 126 R CA 1.501 57.558 56.100 -0.073 0.000 0.986 126 R CB 0.240 30.516 30.300 -0.041 0.000 0.888 126 R HN 0.179 nan 8.270 nan 0.000 0.444 127 S N -1.816 113.791 115.700 -0.155 0.000 2.524 127 S HA 0.161 4.632 4.470 0.002 0.000 0.222 127 S C 1.426 175.880 174.600 -0.243 0.000 1.040 127 S CA 0.327 58.423 58.200 -0.174 0.000 0.915 127 S CB 1.067 64.166 63.200 -0.168 0.000 0.831 127 S HN 0.375 nan 8.310 nan 0.000 0.492 128 G N 1.129 109.674 108.800 -0.424 0.000 2.179 128 G HA2 -0.220 3.741 3.960 0.002 0.000 0.257 128 G HA3 -0.220 3.741 3.960 0.002 0.000 0.257 128 G C -0.241 174.425 174.900 -0.389 0.000 1.010 128 G CA 0.563 45.299 45.100 -0.607 0.000 0.736 128 G HN 0.520 nan 8.290 nan 0.000 0.513 129 I N 0.677 121.088 120.570 -0.265 0.000 2.441 129 I HA 0.393 4.564 4.170 0.002 0.000 0.295 129 I C 0.889 176.996 176.117 -0.017 0.000 0.994 129 I CA -1.497 59.742 61.300 -0.102 0.000 1.144 129 I CB 1.682 39.601 38.000 -0.134 0.000 1.314 129 I HN 0.466 nan 8.210 nan 0.000 0.445 130 Q N 4.180 124.029 119.800 0.081 0.000 2.524 130 Q HA 0.177 4.518 4.340 0.002 0.000 0.246 130 Q C -1.269 174.679 176.000 -0.087 0.000 1.063 130 Q CA 0.227 56.090 55.803 0.100 0.000 0.945 130 Q CB 0.268 29.070 28.738 0.107 0.000 1.292 130 Q HN 0.384 nan 8.270 nan 0.000 0.518 131 F N 1.382 121.372 119.950 0.066 0.000 2.377 131 F HA 0.346 4.874 4.527 0.001 0.000 0.360 131 F C -0.484 175.302 175.800 -0.025 0.000 1.147 131 F CA -0.417 57.620 58.000 0.061 0.000 1.170 131 F CB 0.446 39.455 39.000 0.015 0.000 1.339 131 F HN 0.319 nan 8.300 nan 0.000 0.552 132 L N 6.314 127.561 121.223 0.039 0.000 2.313 132 L HA 0.368 4.709 4.340 0.002 0.000 0.283 132 L C -1.209 175.532 176.870 -0.215 0.000 1.013 132 L CA -1.889 52.796 54.840 -0.258 0.000 0.816 132 L CB 2.063 43.786 42.059 -0.561 0.000 1.236 132 L HN 0.260 nan 8.230 nan 0.000 0.419 133 P HA -0.221 nan 4.420 nan 0.000 0.219 133 P C 0.630 178.032 177.300 0.170 0.000 1.144 133 P CA 1.602 64.671 63.100 -0.051 0.000 0.806 133 P CB -0.097 31.620 31.700 0.028 0.000 0.771 134 F N -2.532 117.639 119.950 0.368 0.000 2.684 134 F HA 0.464 4.992 4.527 0.001 0.000 0.298 134 F C 0.172 176.222 175.800 0.416 0.000 1.120 134 F CA -2.090 56.154 58.000 0.406 0.000 1.332 134 F CB -1.489 37.771 39.000 0.433 0.000 0.986 134 F HN -0.339 nan 8.300 nan 0.000 0.524 135 N N 1.296 120.232 118.700 0.394 0.000 2.441 135 N HA 0.001 4.742 4.740 0.002 0.000 0.251 135 N C 1.377 177.019 175.510 0.219 0.000 1.242 135 N CA 0.585 53.775 53.050 0.233 0.000 0.898 135 N CB 1.063 39.533 38.487 -0.029 0.000 1.100 135 N HN 0.171 nan 8.380 nan 0.000 0.443 136 T N 1.184 115.873 114.554 0.224 0.000 2.685 136 T HA -0.232 4.119 4.350 0.002 0.000 0.268 136 T C 1.924 176.714 174.700 0.150 0.000 1.034 136 T CA 1.121 63.391 62.100 0.285 0.000 1.149 136 T CB -0.208 68.797 68.868 0.229 0.000 0.860 136 T HN 0.440 nan 8.240 nan 0.000 0.449 137 L N 0.699 121.880 121.223 -0.070 0.000 1.997 137 L HA -0.182 4.159 4.340 0.002 0.000 0.216 137 L C 2.130 179.048 176.870 0.081 0.000 1.074 137 L CA 1.889 56.657 54.840 -0.120 0.000 0.763 137 L CB -1.055 40.741 42.059 -0.439 0.000 0.890 137 L HN 0.318 nan 8.230 nan 0.000 0.434 138 Y N -0.462 120.063 120.300 0.375 0.000 2.314 138 Y HA -0.078 4.473 4.550 0.001 0.000 0.293 138 Y C 2.686 178.780 175.900 0.323 0.000 1.129 138 Y CA 1.013 59.357 58.100 0.407 0.000 1.201 138 Y CB -0.979 37.683 38.460 0.336 0.000 0.999 138 Y HN 0.363 nan 8.280 nan 0.000 0.541 139 Q N -0.061 119.998 119.800 0.432 0.000 2.119 139 Q HA -0.126 4.215 4.340 0.002 0.000 0.201 139 Q C 2.191 178.421 176.000 0.383 0.000 0.972 139 Q CA 1.313 57.369 55.803 0.422 0.000 0.847 139 Q CB -0.270 28.784 28.738 0.528 0.000 0.903 139 Q HN 0.497 nan 8.270 nan 0.000 0.433 140 L N 0.011 121.425 121.223 0.319 0.000 2.056 140 L HA -0.171 4.170 4.340 0.002 0.000 0.207 140 L C 2.575 179.535 176.870 0.150 0.000 1.078 140 L CA 0.930 55.902 54.840 0.219 0.000 0.749 140 L CB -0.263 41.876 42.059 0.133 0.000 0.901 140 L HN 0.110 nan 8.230 nan 0.000 0.433 141 R N 0.739 121.304 120.500 0.109 0.000 2.081 141 R HA -0.154 4.187 4.340 0.002 0.000 0.235 141 R C 2.207 178.512 176.300 0.009 0.000 1.131 141 R CA 1.760 57.806 56.100 -0.091 0.000 0.960 141 R CB -0.633 29.494 30.300 -0.289 0.000 0.856 141 R HN 0.302 nan 8.270 nan 0.000 0.436 142 A N 0.756 123.657 122.820 0.135 0.000 1.883 142 A HA -0.152 4.169 4.320 0.002 0.000 0.217 142 A C 2.124 179.783 177.584 0.126 0.000 1.186 142 A CA 1.619 53.742 52.037 0.143 0.000 0.624 142 A CB -0.879 18.242 19.000 0.202 0.000 0.822 142 A HN 0.421 nan 8.150 nan 0.000 0.444 143 L N 0.519 121.838 121.223 0.160 0.000 2.043 143 L HA -0.177 4.164 4.340 0.002 0.000 0.212 143 L C 2.628 179.566 176.870 0.113 0.000 1.075 143 L CA 3.117 58.046 54.840 0.148 0.000 0.752 143 L CB -0.841 41.342 42.059 0.207 0.000 0.891 143 L HN 0.569 nan 8.230 nan 0.000 0.432 144 T N -4.726 109.885 114.554 0.096 0.000 3.043 144 T HA -0.046 4.305 4.350 0.002 0.000 0.263 144 T C 1.680 176.394 174.700 0.024 0.000 1.094 144 T CA 0.942 63.080 62.100 0.064 0.000 1.127 144 T CB -0.375 68.511 68.868 0.030 0.000 0.905 144 T HN 0.485 nan 8.240 nan 0.000 0.490 145 E N 0.790 120.998 120.200 0.013 0.000 2.299 145 E HA 0.028 4.379 4.350 0.002 0.000 0.193 145 E C 1.982 178.602 176.600 0.034 0.000 0.998 145 E CA 0.584 56.987 56.400 0.005 0.000 0.851 145 E CB 0.149 29.844 29.700 -0.008 0.000 0.795 145 E HN 0.659 nan 8.360 nan 0.000 0.492 146 Q N -0.756 119.079 119.800 0.058 0.000 2.280 146 Q HA 0.125 4.466 4.340 0.002 0.000 0.244 146 Q C 0.174 176.220 176.000 0.076 0.000 0.847 146 Q CA 0.106 55.952 55.803 0.071 0.000 0.945 146 Q CB 1.126 29.923 28.738 0.099 0.000 1.115 146 Q HN -0.070 nan 8.270 nan 0.000 0.513 147 Q N 0.205 120.048 119.800 0.072 0.000 2.943 147 Q HA 0.211 4.552 4.340 0.002 0.000 0.327 147 Q C -2.261 173.775 176.000 0.059 0.000 0.937 147 Q CA -1.446 54.395 55.803 0.063 0.000 0.914 147 Q CB 1.363 30.133 28.738 0.053 0.000 1.339 147 Q HN 0.130 nan 8.270 nan 0.000 0.417 148 P HA -0.184 nan 4.420 nan 0.000 0.218 148 P C 0.646 177.986 177.300 0.067 0.000 1.148 148 P CA 1.276 64.409 63.100 0.055 0.000 0.822 148 P CB 0.541 32.264 31.700 0.040 0.000 0.784 149 E N -0.167 120.067 120.200 0.058 0.000 2.077 149 E HA -0.129 4.222 4.350 0.002 0.000 0.193 149 E C 1.969 178.628 176.600 0.099 0.000 0.989 149 E CA 0.962 57.403 56.400 0.068 0.000 0.800 149 E CB -1.295 28.422 29.700 0.030 0.000 0.746 149 E HN 0.239 nan 8.360 nan 0.000 0.452 150 L N 0.535 121.791 121.223 0.054 0.000 2.093 150 L HA -0.111 4.230 4.340 0.002 0.000 0.208 150 L C 2.362 179.307 176.870 0.126 0.000 1.085 150 L CA 0.779 55.644 54.840 0.041 0.000 0.755 150 L CB -0.595 41.450 42.059 -0.024 0.000 0.904 150 L HN 0.136 nan 8.230 nan 0.000 0.435 151 I N 0.453 121.106 120.570 0.140 0.000 2.121 151 I HA -0.309 3.862 4.170 0.002 0.000 0.243 151 I C -0.299 175.953 176.117 0.224 0.000 1.047 151 I CA 1.938 63.370 61.300 0.220 0.000 1.308 151 I CB -1.603 36.520 38.000 0.204 0.000 1.015 151 I HN 0.263 nan 8.210 nan 0.000 0.410 152 P HA -0.112 nan 4.420 nan 0.000 0.223 152 P C 0.962 178.210 177.300 -0.086 0.000 1.151 152 P CA 1.438 64.553 63.100 0.026 0.000 0.787 152 P CB -0.085 31.581 31.700 -0.057 0.000 0.788 153 H N -1.779 117.281 119.070 -0.017 0.000 2.553 153 H HA 0.197 4.753 4.556 0.001 0.000 0.265 153 H C 0.761 176.005 175.328 -0.139 0.000 0.964 153 H CA -0.094 55.917 56.048 -0.061 0.000 1.156 153 H CB -0.521 29.205 29.762 -0.061 0.000 1.411 153 H HN 0.125 nan 8.280 nan 0.000 0.558 154 I N 0.795 121.303 120.570 -0.104 0.000 2.471 154 I HA 0.129 4.300 4.170 0.002 0.000 0.286 154 I C 0.858 176.715 176.117 -0.433 0.000 1.079 154 I CA -0.082 60.940 61.300 -0.463 0.000 1.398 154 I CB 1.468 38.822 38.000 -1.076 0.000 1.403 154 I HN 0.219 nan 8.210 nan 0.000 0.530 155 A N 5.766 128.293 122.820 -0.489 0.000 2.074 155 A HA 0.260 4.581 4.320 0.002 0.000 0.200 155 A C 0.501 177.595 177.584 -0.816 0.000 1.335 155 A CA 0.431 52.173 52.037 -0.492 0.000 0.922 155 A CB 0.386 19.153 19.000 -0.389 0.000 0.972 155 A HN 0.698 nan 8.150 nan 0.000 0.475 156 H N -1.200 117.639 119.070 -0.384 0.000 2.974 156 H HA 0.626 5.183 4.556 0.002 0.000 0.366 156 H C -1.108 173.971 175.328 -0.414 0.000 1.155 156 H CA -0.241 55.635 56.048 -0.286 0.000 1.186 156 H CB 1.751 31.451 29.762 -0.104 0.000 1.799 156 H HN 0.286 nan 8.280 nan 0.000 0.541 157 A N 3.673 126.354 122.820 -0.232 0.000 2.304 157 A HA 0.655 4.976 4.320 0.002 0.000 0.314 157 A C -0.849 176.811 177.584 0.126 0.000 1.187 157 A CA -0.587 51.315 52.037 -0.225 0.000 0.810 157 A CB 0.589 19.279 19.000 -0.517 0.000 1.183 157 A HN 0.487 nan 8.150 nan 0.000 0.487 158 L N 3.292 124.555 121.223 0.065 0.000 2.385 158 L HA 0.440 4.781 4.340 0.002 0.000 0.273 158 L C -0.399 176.517 176.870 0.077 0.000 0.990 158 L CA -0.645 54.186 54.840 -0.014 0.000 0.821 158 L CB 1.816 43.755 42.059 -0.199 0.000 1.279 158 L HN 0.615 nan 8.230 nan 0.000 0.412 159 L N 2.395 123.673 121.223 0.090 0.000 2.483 159 L HA 0.012 4.353 4.340 0.002 0.000 0.276 159 L C 1.487 178.327 176.870 -0.051 0.000 1.213 159 L CA -0.254 54.643 54.840 0.093 0.000 0.843 159 L CB 0.419 42.533 42.059 0.093 0.000 1.107 159 L HN 0.772 nan 8.230 nan 0.000 0.487 160 M N 3.619 123.133 119.600 -0.144 0.000 2.103 160 M HA -0.155 4.326 4.480 0.002 0.000 0.255 160 M C -0.991 175.221 176.300 -0.147 0.000 1.074 160 M CA 2.483 57.616 55.300 -0.278 0.000 1.090 160 M CB -1.089 31.160 32.600 -0.585 0.000 1.325 160 M HN 0.385 nan 8.290 nan 0.000 0.403 161 P HA -0.106 nan 4.420 nan 0.000 0.216 161 P C 0.820 178.111 177.300 -0.015 0.000 1.153 161 P CA 1.401 64.481 63.100 -0.033 0.000 0.848 161 P CB -0.199 31.454 31.700 -0.078 0.000 0.787 162 D N -2.080 118.274 120.400 -0.078 0.000 2.269 162 D HA -0.146 4.495 4.640 0.002 0.000 0.208 162 D C 1.782 178.017 176.300 -0.107 0.000 0.963 162 D CA 0.821 54.743 54.000 -0.129 0.000 0.864 162 D CB -0.486 40.157 40.800 -0.261 0.000 0.936 162 D HN 0.186 nan 8.370 nan 0.000 0.505 163 Y N 0.970 121.125 120.300 -0.243 0.000 2.114 163 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 163 Y C 1.895 177.688 175.900 -0.178 0.000 1.143 163 Y CA 1.443 59.377 58.100 -0.277 0.000 1.135 163 Y CB -0.708 37.459 38.460 -0.488 0.000 0.980 163 Y HN -0.202 nan 8.280 nan 0.000 0.499 164 F N -0.059 119.773 119.950 -0.196 0.000 2.269 164 F HA -0.172 4.356 4.527 0.002 0.000 0.301 164 F C 2.673 178.320 175.800 -0.256 0.000 1.082 164 F CA 1.600 59.421 58.000 -0.299 0.000 1.360 164 F CB -0.958 37.953 39.000 -0.149 0.000 1.041 164 F HN 0.019 nan 8.300 nan 0.000 0.512 165 S N -1.436 114.249 115.700 -0.026 0.000 2.406 165 S HA -0.186 4.285 4.470 0.002 0.000 0.228 165 S C 1.869 176.415 174.600 -0.090 0.000 1.020 165 S CA 0.603 58.767 58.200 -0.060 0.000 0.965 165 S CB -0.503 62.661 63.200 -0.060 0.000 0.798 165 S HN 0.516 nan 8.310 nan 0.000 0.488 166 Y N 2.679 122.834 120.300 -0.241 0.000 2.242 166 Y HA -0.046 4.505 4.550 0.002 0.000 0.291 166 Y C 2.136 177.897 175.900 -0.231 0.000 1.137 166 Y CA 1.324 59.278 58.100 -0.243 0.000 1.181 166 Y CB -0.088 38.206 38.460 -0.278 0.000 0.989 166 Y HN 0.007 nan 8.280 nan 0.000 0.527 167 R N 0.345 120.594 120.500 -0.419 0.000 2.115 167 R HA -0.065 4.276 4.340 0.002 0.000 0.230 167 R C 2.177 178.344 176.300 -0.223 0.000 1.111 167 R CA 1.300 57.164 56.100 -0.393 0.000 0.976 167 R CB -0.871 29.231 30.300 -0.331 0.000 0.870 167 R HN 0.451 nan 8.270 nan 0.000 0.445 168 L N -0.078 121.061 121.223 -0.140 0.000 2.202 168 L HA -0.020 4.320 4.340 0.002 0.000 0.205 168 L C 2.197 179.123 176.870 0.094 0.000 1.083 168 L CA 1.557 56.419 54.840 0.037 0.000 0.790 168 L CB -0.316 41.704 42.059 -0.065 0.000 0.942 168 L HN 0.266 nan 8.230 nan 0.000 0.452 169 T N -5.226 109.292 114.554 -0.060 0.000 3.000 169 T HA 0.247 4.598 4.350 0.002 0.000 0.248 169 T C 1.501 176.112 174.700 -0.148 0.000 1.034 169 T CA 0.622 62.691 62.100 -0.052 0.000 1.060 169 T CB 0.881 69.717 68.868 -0.052 0.000 0.983 169 T HN 0.340 nan 8.240 nan 0.000 0.482 170 G N 1.657 110.253 108.800 -0.340 0.000 2.176 170 G HA2 -0.189 3.772 3.960 0.002 0.000 0.253 170 G HA3 -0.189 3.772 3.960 0.002 0.000 0.253 170 G C -0.041 174.761 174.900 -0.164 0.000 0.979 170 G CA 0.148 44.992 45.100 -0.426 0.000 0.641 170 G HN 0.645 nan 8.290 nan 0.000 0.530 171 K N 0.169 120.524 120.400 -0.075 0.000 2.156 171 K HA 0.688 5.009 4.320 0.002 0.000 0.254 171 K C 0.455 177.095 176.600 0.067 0.000 0.950 171 K CA -0.589 55.709 56.287 0.018 0.000 0.849 171 K CB 1.493 33.972 32.500 -0.034 0.000 1.100 171 K HN 0.261 nan 8.250 nan 0.000 0.434 172 M N 1.394 120.996 119.600 0.003 0.000 2.409 172 M HA 0.335 4.816 4.480 0.002 0.000 0.329 172 M C 0.161 176.284 176.300 -0.295 0.000 1.180 172 M CA -0.498 54.666 55.300 -0.226 0.000 1.053 172 M CB 1.343 33.703 32.600 -0.399 0.000 1.586 172 M HN 0.556 nan 8.290 nan 0.000 0.461 173 N N 0.557 118.891 118.700 -0.610 0.000 2.708 173 N HA 0.408 5.149 4.740 0.002 0.000 0.257 173 N C -2.300 172.840 175.510 -0.615 0.000 1.373 173 N CA -0.433 52.407 53.050 -0.351 0.000 0.843 173 N CB 2.360 40.767 38.487 -0.133 0.000 1.503 173 N HN 0.686 nan 8.380 nan 0.000 0.504 174 W N 2.284 123.654 121.300 0.117 0.000 2.481 174 W HA 0.188 4.849 4.660 0.002 0.000 0.285 174 W C -0.037 176.543 176.519 0.101 0.000 1.017 174 W CA -0.413 57.040 57.345 0.180 0.000 1.499 174 W CB 0.873 30.535 29.460 0.338 0.000 1.381 174 W HN 0.458 nan 8.180 nan 0.000 0.390 175 E N 1.970 122.264 120.200 0.155 0.000 2.351 175 E HA -0.116 4.235 4.350 0.002 0.000 0.266 175 E C 0.851 177.497 176.600 0.076 0.000 1.031 175 E CA 0.269 56.726 56.400 0.096 0.000 0.911 175 E CB 0.843 30.566 29.700 0.038 0.000 0.986 175 E HN 0.480 nan 8.360 nan 0.000 0.446 176 Y N 4.669 124.910 120.300 -0.098 0.000 2.040 176 Y HA -0.380 4.171 4.550 0.002 0.000 0.275 176 Y C 2.384 178.209 175.900 -0.124 0.000 1.171 176 Y CA 3.239 61.216 58.100 -0.203 0.000 1.123 176 Y CB -0.689 37.536 38.460 -0.392 0.000 0.963 176 Y HN 0.661 nan 8.280 nan 0.000 0.493 177 T N -1.476 112.945 114.554 -0.220 0.000 2.720 177 T HA -0.255 4.096 4.350 0.002 0.000 0.268 177 T C 1.835 176.421 174.700 -0.189 0.000 1.037 177 T CA 1.797 63.736 62.100 -0.269 0.000 1.144 177 T CB -0.902 67.952 68.868 -0.023 0.000 0.864 177 T HN 0.437 nan 8.240 nan 0.000 0.444 178 N N 2.104 120.744 118.700 -0.100 0.000 2.188 178 N HA 0.095 4.836 4.740 0.002 0.000 0.184 178 N C 2.158 177.586 175.510 -0.135 0.000 1.018 178 N CA 1.485 54.459 53.050 -0.126 0.000 0.858 178 N CB -0.800 37.647 38.487 -0.067 0.000 0.989 178 N HN 0.562 nan 8.380 nan 0.000 0.426 179 A N -0.330 122.423 122.820 -0.112 0.000 1.948 179 A HA -0.199 4.122 4.320 0.002 0.000 0.220 179 A C 2.263 179.718 177.584 -0.216 0.000 1.177 179 A CA 2.545 54.526 52.037 -0.093 0.000 0.636 179 A CB -1.590 17.291 19.000 -0.199 0.000 0.815 179 A HN 0.611 nan 8.150 nan 0.000 0.449 180 T N -2.108 112.233 114.554 -0.356 0.000 2.962 180 T HA -0.155 4.196 4.350 0.002 0.000 0.270 180 T C 1.740 176.339 174.700 -0.169 0.000 1.088 180 T CA 2.044 63.958 62.100 -0.310 0.000 1.127 180 T CB -1.323 67.312 68.868 -0.389 0.000 0.883 180 T HN 0.690 nan 8.240 nan 0.000 0.493 181 T N 0.650 115.115 114.554 -0.148 0.000 3.007 181 T HA -0.123 4.228 4.350 0.002 0.000 0.270 181 T C 2.102 176.784 174.700 -0.030 0.000 1.107 181 T CA 1.515 63.558 62.100 -0.096 0.000 1.118 181 T CB -1.230 67.514 68.868 -0.206 0.000 0.889 181 T HN 0.661 nan 8.240 nan 0.000 0.506 182 T N -0.964 113.585 114.554 -0.008 0.000 2.995 182 T HA -0.021 4.330 4.350 0.002 0.000 0.269 182 T C 1.278 175.950 174.700 -0.047 0.000 1.091 182 T CA 1.105 63.226 62.100 0.036 0.000 1.128 182 T CB -0.690 68.246 68.868 0.113 0.000 0.891 182 T HN 0.593 nan 8.240 nan 0.000 0.492 183 Q N -0.520 119.227 119.800 -0.088 0.000 2.506 183 Q HA -0.134 4.207 4.340 0.002 0.000 0.268 183 Q C 0.240 176.170 176.000 -0.117 0.000 1.002 183 Q CA 0.578 56.291 55.803 -0.149 0.000 1.052 183 Q CB -1.833 26.760 28.738 -0.241 0.000 1.383 183 Q HN 0.698 nan 8.270 nan 0.000 0.537 184 L N -0.688 120.510 121.223 -0.042 0.000 2.858 184 L HA 0.304 4.645 4.340 0.002 0.000 0.251 184 L C -0.008 176.884 176.870 0.038 0.000 1.149 184 L CA -0.124 54.738 54.840 0.037 0.000 0.955 184 L CB 1.303 43.438 42.059 0.127 0.000 1.289 184 L HN 0.008 nan 8.230 nan 0.000 0.542 185 V N 0.527 120.374 119.914 -0.112 0.000 2.439 185 V HA 0.190 4.311 4.120 0.002 0.000 0.282 185 V C 0.200 176.212 176.094 -0.137 0.000 1.039 185 V CA -0.749 61.413 62.300 -0.231 0.000 0.913 185 V CB 1.534 33.131 31.823 -0.375 0.000 0.983 185 V HN 0.191 nan 8.190 nan 0.000 0.460 186 N N 2.659 121.291 118.700 -0.112 0.000 2.497 186 N HA 0.100 4.841 4.740 0.002 0.000 0.271 186 N C 0.740 176.222 175.510 -0.047 0.000 1.142 186 N CA -0.352 52.656 53.050 -0.070 0.000 0.965 186 N CB 1.425 39.882 38.487 -0.050 0.000 1.077 186 N HN 0.682 nan 8.380 nan 0.000 0.462 187 I N 4.242 124.786 120.570 -0.042 0.000 2.916 187 I HA -0.123 4.048 4.170 0.002 0.000 0.267 187 I C 1.047 177.177 176.117 0.023 0.000 1.263 187 I CA 1.187 62.489 61.300 0.002 0.000 1.471 187 I CB -0.223 37.728 38.000 -0.081 0.000 1.089 187 I HN 0.605 nan 8.210 nan 0.000 0.468 188 N N -1.536 117.159 118.700 -0.009 0.000 2.368 188 N HA -0.003 4.738 4.740 0.002 0.000 0.178 188 N C 1.507 177.015 175.510 -0.003 0.000 1.076 188 N CA 0.750 53.797 53.050 -0.006 0.000 0.889 188 N CB 0.224 38.697 38.487 -0.022 0.000 1.040 188 N HN 0.310 nan 8.380 nan 0.000 0.463 189 S N -0.927 114.764 115.700 -0.014 0.000 2.520 189 S HA 0.134 4.605 4.470 0.002 0.000 0.219 189 S C 0.044 174.619 174.600 -0.040 0.000 1.028 189 S CA -0.178 58.006 58.200 -0.026 0.000 0.921 189 S CB 0.502 63.682 63.200 -0.034 0.000 0.844 189 S HN -0.037 nan 8.310 nan 0.000 0.495 190 D N 1.279 121.660 120.400 -0.032 0.000 2.981 190 D HA -0.114 4.527 4.640 0.002 0.000 0.223 190 D C -0.595 175.601 176.300 -0.174 0.000 1.151 190 D CA 1.598 55.574 54.000 -0.040 0.000 0.827 190 D CB -1.432 39.330 40.800 -0.063 0.000 1.101 190 D HN 0.639 nan 8.370 nan 0.000 0.426 191 D N -1.812 118.464 120.400 -0.207 0.000 2.523 191 D HA 0.465 5.106 4.640 0.002 0.000 0.236 191 D C -0.528 175.567 176.300 -0.342 0.000 1.094 191 D CA -0.638 53.173 54.000 -0.314 0.000 0.942 191 D CB 0.686 41.405 40.800 -0.135 0.000 1.447 191 D HN -0.038 nan 8.370 nan 0.000 0.479 192 W N 0.864 122.098 121.300 -0.110 0.000 2.231 192 W HA 0.134 4.796 4.660 0.002 0.000 0.341 192 W C 0.455 176.908 176.519 -0.110 0.000 1.298 192 W CA -0.126 57.124 57.345 -0.158 0.000 1.266 192 W CB 0.125 29.448 29.460 -0.229 0.000 1.172 192 W HN 0.296 nan 8.180 nan 0.000 0.568 193 D N 2.927 123.392 120.400 0.109 0.000 2.336 193 D HA -0.013 4.628 4.640 0.002 0.000 0.249 193 D C 1.238 177.575 176.300 0.061 0.000 1.213 193 D CA -0.051 53.979 54.000 0.050 0.000 0.870 193 D CB 0.832 41.642 40.800 0.016 0.000 1.076 193 D HN 0.281 nan 8.370 nan 0.000 0.483 194 E N 1.814 122.042 120.200 0.047 0.000 2.035 194 E HA -0.271 4.080 4.350 0.002 0.000 0.204 194 E C 2.072 178.696 176.600 0.040 0.000 1.025 194 E CA 1.700 58.120 56.400 0.034 0.000 0.835 194 E CB -0.750 28.963 29.700 0.021 0.000 0.764 194 E HN 0.659 nan 8.360 nan 0.000 0.457 195 S N 0.757 116.483 115.700 0.043 0.000 2.419 195 S HA -0.127 4.344 4.470 0.002 0.000 0.235 195 S C 2.200 176.862 174.600 0.104 0.000 1.019 195 S CA 1.027 59.266 58.200 0.064 0.000 0.982 195 S CB -0.480 62.750 63.200 0.049 0.000 0.789 195 S HN 0.191 nan 8.310 nan 0.000 0.490 196 L N 0.104 121.378 121.223 0.085 0.000 2.162 196 L HA 0.183 4.524 4.340 0.002 0.000 0.205 196 L C 2.567 179.530 176.870 0.156 0.000 1.086 196 L CA 0.652 55.564 54.840 0.120 0.000 0.778 196 L CB -0.438 41.651 42.059 0.049 0.000 0.928 196 L HN 0.301 nan 8.230 nan 0.000 0.446 197 L N -0.271 120.998 121.223 0.077 0.000 2.141 197 L HA -0.137 4.204 4.340 0.002 0.000 0.209 197 L C 2.844 179.728 176.870 0.022 0.000 1.094 197 L CA 0.904 55.759 54.840 0.025 0.000 0.763 197 L CB -0.567 41.473 42.059 -0.031 0.000 0.908 197 L HN 0.227 nan 8.230 nan 0.000 0.437 198 A N -0.402 122.448 122.820 0.050 0.000 1.877 198 A HA -0.279 4.042 4.320 0.002 0.000 0.216 198 A C 1.997 179.626 177.584 0.075 0.000 1.186 198 A CA 1.570 53.626 52.037 0.033 0.000 0.620 198 A CB -1.062 17.969 19.000 0.051 0.000 0.822 198 A HN 0.609 nan 8.150 nan 0.000 0.443 199 W N 1.857 123.157 121.300 -0.001 0.000 2.358 199 W HA -0.239 4.423 4.660 0.002 0.000 0.303 199 W C 2.656 179.196 176.519 0.035 0.000 1.208 199 W CA 2.694 60.055 57.345 0.027 0.000 1.274 199 W CB -0.253 29.238 29.460 0.052 0.000 1.138 199 W HN 0.423 nan 8.180 nan 0.000 0.515 200 S N -0.281 115.501 115.700 0.137 0.000 2.419 200 S HA 0.018 4.489 4.470 0.002 0.000 0.233 200 S C 1.913 176.417 174.600 -0.161 0.000 1.016 200 S CA 1.619 59.797 58.200 -0.036 0.000 0.974 200 S CB -0.856 62.420 63.200 0.128 0.000 0.786 200 S HN 1.038 nan 8.310 nan 0.000 0.492 201 G N 0.805 109.517 108.800 -0.147 0.000 2.195 201 G HA2 -0.101 3.860 3.960 0.002 0.000 0.246 201 G HA3 -0.101 3.860 3.960 0.002 0.000 0.246 201 G C 0.357 175.126 174.900 -0.218 0.000 0.984 201 G CA 0.145 45.147 45.100 -0.163 0.000 0.633 201 G HN 1.311 nan 8.290 nan 0.000 0.525 202 A N -0.263 122.441 122.820 -0.194 0.000 2.366 202 A HA 0.585 4.906 4.320 0.002 0.000 0.250 202 A C 0.503 177.626 177.584 -0.769 0.000 1.099 202 A CA 0.548 52.326 52.037 -0.431 0.000 0.794 202 A CB 0.290 19.325 19.000 0.059 0.000 1.056 202 A HN 0.541 nan 8.150 nan 0.000 0.499 203 N N -0.652 117.169 118.700 -1.465 0.000 2.361 203 N HA 0.182 4.923 4.740 0.002 0.000 0.302 203 N C 0.761 175.902 175.510 -0.615 0.000 1.074 203 N CA -0.601 51.777 53.050 -1.120 0.000 0.850 203 N CB 1.499 39.009 38.487 -1.628 0.000 1.228 203 N HN 0.549 nan 8.380 nan 0.000 0.491 204 K N 1.496 121.704 120.400 -0.320 0.000 2.211 204 K HA -0.048 4.273 4.320 0.002 0.000 0.203 204 K C 1.344 177.843 176.600 -0.168 0.000 1.050 204 K CA 0.872 57.078 56.287 -0.135 0.000 0.945 204 K CB -0.440 32.011 32.500 -0.081 0.000 0.732 204 K HN 0.479 nan 8.250 nan 0.000 0.451 205 A N 0.934 123.614 122.820 -0.232 0.000 2.178 205 A HA -0.101 4.220 4.320 0.002 0.000 0.218 205 A C 1.337 178.853 177.584 -0.113 0.000 1.157 205 A CA 0.586 52.532 52.037 -0.151 0.000 0.689 205 A CB -0.758 18.166 19.000 -0.127 0.000 0.787 205 A HN 0.369 nan 8.150 nan 0.000 0.465 206 W N -1.165 119.822 121.300 -0.523 0.000 2.678 206 W HA 0.263 4.923 4.660 0.001 0.000 0.256 206 W C -0.224 175.665 176.519 -1.050 0.000 1.280 206 W CA -0.093 56.751 57.345 -0.835 0.000 1.345 206 W CB -0.727 28.018 29.460 -1.193 0.000 1.118 206 W HN 0.220 nan 8.180 nan 0.000 0.629 207 F N -0.995 118.729 119.950 -0.377 0.000 2.620 207 F HA 0.737 5.265 4.527 0.001 0.000 0.320 207 F C 0.764 175.922 175.800 -1.070 0.000 1.069 207 F CA -1.514 55.870 58.000 -1.026 0.000 0.953 207 F CB 0.695 38.795 39.000 -1.500 0.000 1.322 207 F HN -0.311 nan 8.300 nan 0.000 0.479 208 G N -0.080 107.879 108.800 -1.402 0.000 2.533 208 G HA2 0.470 4.431 3.960 0.002 0.000 0.304 208 G HA3 0.470 4.431 3.960 0.002 0.000 0.304 208 G C -1.171 173.726 174.900 -0.005 0.000 1.263 208 G CA -1.095 43.656 45.100 -0.582 0.000 0.964 208 G HN 0.450 nan 8.290 nan 0.000 0.479 209 R N 0.737 121.280 120.500 0.071 0.000 2.504 209 R HA -0.046 4.295 4.340 0.002 0.000 0.302 209 R C -2.220 174.110 176.300 0.050 0.000 0.893 209 R CA -0.266 55.859 56.100 0.042 0.000 1.138 209 R CB 0.022 30.332 30.300 0.018 0.000 0.880 209 R HN 0.200 nan 8.270 nan 0.000 0.415 210 P HA -0.025 nan 4.420 nan 0.000 0.264 210 P C -0.349 176.907 177.300 -0.074 0.000 1.193 210 P CA 0.417 63.483 63.100 -0.058 0.000 0.763 210 P CB 0.708 32.234 31.700 -0.290 0.000 0.810 211 T N 2.219 116.779 114.554 0.011 0.000 2.797 211 T HA 0.262 4.613 4.350 0.002 0.000 0.279 211 T C 0.079 174.727 174.700 -0.087 0.000 0.991 211 T CA -0.762 61.309 62.100 -0.048 0.000 0.979 211 T CB 0.265 69.170 68.868 0.061 0.000 0.943 211 T HN 0.271 nan 8.240 nan 0.000 0.444 212 H N 4.190 123.243 119.070 -0.027 0.000 2.929 212 H HA 0.183 4.740 4.556 0.002 0.000 0.358 212 H C -2.002 173.329 175.328 0.006 0.000 1.111 212 H CA -0.855 55.170 56.048 -0.037 0.000 1.409 212 H CB 0.417 30.082 29.762 -0.162 0.000 1.373 212 H HN 0.582 nan 8.280 nan 0.000 0.610 213 P HA 0.032 nan 4.420 nan 0.000 0.268 213 P C 0.740 178.055 177.300 0.026 0.000 1.204 213 P CA 0.591 63.727 63.100 0.061 0.000 0.768 213 P CB 0.936 32.666 31.700 0.051 0.000 0.842 214 G N 2.314 111.116 108.800 0.002 0.000 2.551 214 G HA2 -0.150 3.811 3.960 0.002 0.000 0.186 214 G HA3 -0.150 3.811 3.960 0.002 0.000 0.186 214 G C 0.091 174.984 174.900 -0.011 0.000 1.002 214 G CA -0.386 44.705 45.100 -0.015 0.000 0.723 214 G HN 0.752 nan 8.290 nan 0.000 0.481 215 N N 0.983 119.684 118.700 0.001 0.000 2.503 215 N HA 0.379 5.120 4.740 0.002 0.000 0.267 215 N C -0.021 175.478 175.510 -0.017 0.000 1.214 215 N CA -0.109 52.940 53.050 -0.002 0.000 0.959 215 N CB 1.907 40.402 38.487 0.013 0.000 1.142 215 N HN 0.122 nan 8.380 nan 0.000 0.455 216 V N 2.733 122.631 119.914 -0.027 0.000 2.389 216 V HA 0.025 4.146 4.120 0.002 0.000 0.264 216 V C 1.704 177.753 176.094 -0.075 0.000 1.049 216 V CA -0.648 61.621 62.300 -0.052 0.000 0.932 216 V CB 0.258 32.045 31.823 -0.061 0.000 1.011 216 V HN 0.591 nan 8.190 nan 0.000 0.475 217 I N 3.574 124.101 120.570 -0.072 0.000 2.179 217 I HA 0.067 4.238 4.170 0.002 0.000 0.242 217 I C 1.326 177.372 176.117 -0.119 0.000 1.088 217 I CA 1.827 63.083 61.300 -0.073 0.000 1.357 217 I CB -1.187 36.773 38.000 -0.067 0.000 1.051 217 I HN 0.780 nan 8.210 nan 0.000 0.409 218 G N -1.460 107.235 108.800 -0.174 0.000 2.450 218 G HA2 0.338 4.299 3.960 0.002 0.000 0.273 218 G HA3 0.338 4.299 3.960 0.002 0.000 0.273 218 G C -1.411 173.281 174.900 -0.346 0.000 1.221 218 G CA -0.631 44.293 45.100 -0.293 0.000 0.900 218 G HN 0.314 nan 8.290 nan 0.000 0.483 219 H N -1.856 117.230 119.070 0.026 0.000 2.797 219 H HA 0.615 5.172 4.556 0.002 0.000 0.372 219 H C -1.588 173.813 175.328 0.120 0.000 1.168 219 H CA -0.521 55.561 56.048 0.057 0.000 1.163 219 H CB 2.849 32.621 29.762 0.017 0.000 1.778 219 H HN 0.608 nan 8.280 nan 0.000 0.551 220 W N 2.797 124.152 121.300 0.091 0.000 2.819 220 W HA 0.569 5.230 4.660 0.001 0.000 0.337 220 W C -1.807 174.710 176.519 -0.003 0.000 1.077 220 W CA -0.816 56.534 57.345 0.009 0.000 1.226 220 W CB 0.959 30.411 29.460 -0.013 0.000 1.419 220 W HN 0.426 nan 8.180 nan 0.000 0.502 221 I N 6.400 126.522 120.570 -0.746 0.000 2.339 221 I HA 0.220 4.391 4.170 0.002 0.000 0.290 221 I C 0.309 175.723 176.117 -1.172 0.000 0.994 221 I CA -0.525 60.360 61.300 -0.692 0.000 1.191 221 I CB 0.800 38.541 38.000 -0.432 0.000 1.343 221 I HN 0.272 nan 8.210 nan 0.000 0.458 222 c N 6.966 125.066 118.600 -0.833 0.000 2.553 222 c HA 0.135 4.706 4.570 0.002 0.000 0.345 222 c C -0.437 173.402 174.090 -0.419 0.000 1.369 222 c CA -0.556 55.341 56.329 -0.720 0.000 2.447 222 c CB 0.477 42.834 42.510 -0.255 0.000 2.358 222 c HN 0.639 nan 8.230 nan 0.000 0.676 223 P HA -0.202 nan 4.420 nan 0.000 0.219 223 P C 1.158 178.376 177.300 -0.136 0.000 1.149 223 P CA 1.569 64.579 63.100 -0.151 0.000 0.835 223 P CB 0.138 31.794 31.700 -0.073 0.000 0.778 224 Q N -1.593 118.126 119.800 -0.135 0.000 2.050 224 Q HA 0.212 4.553 4.340 0.002 0.000 0.200 224 Q C 1.631 177.554 176.000 -0.129 0.000 0.988 224 Q CA 2.105 57.842 55.803 -0.109 0.000 0.845 224 Q CB -0.642 28.047 28.738 -0.081 0.000 0.917 224 Q HN 0.141 nan 8.270 nan 0.000 0.481 225 G N -0.163 108.552 108.800 -0.141 0.000 4.469 225 G HA2 -0.008 3.953 3.960 0.002 0.000 0.183 225 G HA3 -0.008 3.953 3.960 0.002 0.000 0.183 225 G C -0.829 173.985 174.900 -0.144 0.000 0.797 225 G CA -0.112 44.901 45.100 -0.144 0.000 0.770 225 G HN 0.432 nan 8.290 nan 0.000 0.484 226 N N 1.751 120.374 118.700 -0.128 0.000 2.454 226 N HA 0.083 4.824 4.740 0.002 0.000 0.260 226 N C -0.644 174.784 175.510 -0.137 0.000 1.218 226 N CA 0.354 53.336 53.050 -0.113 0.000 0.904 226 N CB 1.233 39.673 38.487 -0.079 0.000 1.065 226 N HN 0.326 nan 8.380 nan 0.000 0.462 227 E N 1.758 121.864 120.200 -0.157 0.000 2.130 227 E HA 0.300 4.651 4.350 0.002 0.000 0.284 227 E C -0.246 176.287 176.600 -0.113 0.000 1.018 227 E CA -0.378 55.905 56.400 -0.195 0.000 0.817 227 E CB 1.020 30.482 29.700 -0.396 0.000 1.078 227 E HN 0.526 nan 8.360 nan 0.000 0.396 228 I N 6.141 126.732 120.570 0.035 0.000 2.312 228 I HA 0.215 4.385 4.170 0.002 0.000 0.290 228 I C -2.029 174.233 176.117 0.241 0.000 1.008 228 I CA -2.436 58.947 61.300 0.139 0.000 1.226 228 I CB 1.211 39.356 38.000 0.242 0.000 1.371 228 I HN 0.225 nan 8.210 nan 0.000 0.468 229 P HA 0.051 nan 4.420 nan 0.000 0.271 229 P C -0.623 176.752 177.300 0.124 0.000 1.216 229 P CA -0.051 63.216 63.100 0.278 0.000 0.771 229 P CB 1.212 33.031 31.700 0.197 0.000 0.864 230 V N 4.877 124.829 119.914 0.064 0.000 2.328 230 V HA 0.152 4.273 4.120 0.002 0.000 0.278 230 V C 0.594 176.671 176.094 -0.028 0.000 1.021 230 V CA -0.629 61.675 62.300 0.006 0.000 0.838 230 V CB 1.580 33.400 31.823 -0.007 0.000 0.999 230 V HN 0.285 nan 8.190 nan 0.000 0.447 231 V N 4.033 123.929 119.914 -0.031 0.000 2.539 231 V HA 0.608 4.729 4.120 0.002 0.000 0.292 231 V C 0.714 176.783 176.094 -0.042 0.000 1.045 231 V CA -0.581 61.697 62.300 -0.037 0.000 0.945 231 V CB 1.742 33.542 31.823 -0.039 0.000 0.993 231 V HN 0.940 nan 8.190 nan 0.000 0.464 232 A N 5.059 127.859 122.820 -0.033 0.000 2.350 232 A HA 0.598 4.919 4.320 0.002 0.000 0.293 232 A C 0.064 177.633 177.584 -0.026 0.000 1.231 232 A CA -0.240 51.781 52.037 -0.026 0.000 0.883 232 A CB 0.061 19.057 19.000 -0.008 0.000 1.133 232 A HN 1.104 nan 8.150 nan 0.000 0.533 233 V N 0.243 120.136 119.914 -0.036 0.000 3.438 233 V HA 0.848 4.969 4.120 0.002 0.000 0.298 233 V C 0.775 176.855 176.094 -0.024 0.000 1.148 233 V CA -0.551 61.721 62.300 -0.046 0.000 0.994 233 V CB 0.909 32.689 31.823 -0.072 0.000 1.236 233 V HN 1.311 nan 8.190 nan 0.000 0.455 234 A N 1.055 123.858 122.820 -0.029 0.000 2.655 234 A HA 0.389 4.710 4.320 0.002 0.000 0.297 234 A C 1.568 179.152 177.584 -0.000 0.000 1.461 234 A CA 0.407 52.443 52.037 -0.001 0.000 1.146 234 A CB -0.948 18.042 19.000 -0.015 0.000 1.108 234 A HN 1.510 nan 8.150 nan 0.000 0.550 235 S N 1.577 117.281 115.700 0.008 0.000 2.419 235 S HA -0.201 4.270 4.470 0.002 0.000 0.235 235 S C 0.848 175.475 174.600 0.045 0.000 1.019 235 S CA 1.195 59.395 58.200 -0.000 0.000 0.982 235 S CB -0.669 62.519 63.200 -0.020 0.000 0.789 235 S HN 0.835 nan 8.310 nan 0.000 0.490 236 H N 2.792 121.830 119.070 -0.054 0.000 2.955 236 H HA 0.070 4.628 4.556 0.002 0.000 0.290 236 H C 0.986 176.296 175.328 -0.030 0.000 1.047 236 H CA -0.064 55.960 56.048 -0.040 0.000 1.484 236 H CB 0.583 30.326 29.762 -0.032 0.000 1.501 236 H HN 0.380 nan 8.280 nan 0.000 0.521 237 D N 2.809 123.252 120.400 0.072 0.000 2.172 237 D HA -0.207 4.434 4.640 0.002 0.000 0.196 237 D C 1.466 177.670 176.300 -0.160 0.000 0.999 237 D CA 1.713 55.690 54.000 -0.038 0.000 0.856 237 D CB -0.602 40.212 40.800 0.023 0.000 0.934 237 D HN 0.477 nan 8.370 nan 0.000 0.453 238 T N -0.295 114.020 114.554 -0.399 0.000 2.951 238 T HA 0.137 4.488 4.350 0.002 0.000 0.268 238 T C 1.997 176.515 174.700 -0.305 0.000 1.073 238 T CA 1.175 63.051 62.100 -0.372 0.000 1.134 238 T CB -0.220 68.358 68.868 -0.483 0.000 0.884 238 T HN 0.429 nan 8.240 nan 0.000 0.479 239 A N 0.831 123.481 122.820 -0.283 0.000 1.929 239 A HA 0.021 4.342 4.320 0.002 0.000 0.216 239 A C 2.577 180.086 177.584 -0.125 0.000 1.176 239 A CA 1.407 53.353 52.037 -0.151 0.000 0.628 239 A CB -0.660 18.314 19.000 -0.044 0.000 0.816 239 A HN 0.395 nan 8.150 nan 0.000 0.444 240 S N -0.242 115.396 115.700 -0.102 0.000 2.383 240 S HA -0.005 4.466 4.470 0.002 0.000 0.227 240 S C 2.297 176.854 174.600 -0.071 0.000 1.026 240 S CA 1.075 59.229 58.200 -0.077 0.000 0.981 240 S CB -0.362 62.801 63.200 -0.061 0.000 0.818 240 S HN 0.760 nan 8.310 nan 0.000 0.472 241 A N 0.879 123.642 122.820 -0.095 0.000 1.902 241 A HA -0.061 4.260 4.320 0.002 0.000 0.217 241 A C 2.290 179.801 177.584 -0.122 0.000 1.181 241 A CA 1.547 53.535 52.037 -0.081 0.000 0.623 241 A CB -0.852 18.099 19.000 -0.083 0.000 0.818 241 A HN 0.358 nan 8.150 nan 0.000 0.443 242 V N -0.184 119.593 119.914 -0.229 0.000 2.515 242 V HA -0.198 3.923 4.120 0.002 0.000 0.250 242 V C 2.354 178.326 176.094 -0.203 0.000 1.058 242 V CA 1.624 63.701 62.300 -0.371 0.000 1.064 242 V CB -0.657 30.778 31.823 -0.647 0.000 0.675 242 V HN 0.487 nan 8.190 nan 0.000 0.461 243 I N 1.026 121.530 120.570 -0.111 0.000 2.208 243 I HA -0.199 3.972 4.170 0.002 0.000 0.245 243 I C 2.363 178.533 176.117 0.090 0.000 1.097 243 I CA 1.793 63.084 61.300 -0.014 0.000 1.363 243 I CB -0.969 37.023 38.000 -0.014 0.000 1.051 243 I HN 0.251 nan 8.210 nan 0.000 0.413 244 A N -0.773 122.112 122.820 0.107 0.000 2.238 244 A HA 0.120 4.441 4.320 0.002 0.000 0.208 244 A C 1.285 178.867 177.584 -0.004 0.000 1.177 244 A CA 0.077 52.207 52.037 0.156 0.000 0.804 244 A CB -0.582 18.547 19.000 0.216 0.000 0.823 244 A HN 0.305 nan 8.150 nan 0.000 0.482 245 S N 2.653 118.322 115.700 -0.052 0.000 2.481 245 S HA 0.285 4.756 4.470 0.002 0.000 0.276 245 S C -2.281 172.217 174.600 -0.169 0.000 1.247 245 S CA -0.733 57.413 58.200 -0.089 0.000 1.053 245 S CB 0.563 63.700 63.200 -0.105 0.000 0.925 245 S HN 0.354 nan 8.310 nan 0.000 0.491 246 P HA 0.078 nan 4.420 nan 0.000 0.237 246 P C -0.697 176.399 177.300 -0.340 0.000 1.701 246 P CA -0.316 62.679 63.100 -0.175 0.000 0.955 246 P CB -0.324 31.350 31.700 -0.044 0.000 1.937 247 L N 1.769 122.759 121.223 -0.389 0.000 2.439 247 L HA 0.248 4.589 4.340 0.002 0.000 0.269 247 L C 0.959 177.791 176.870 -0.063 0.000 1.179 247 L CA 0.677 55.326 54.840 -0.319 0.000 0.828 247 L CB -0.401 41.582 42.059 -0.127 0.000 1.106 247 L HN 0.158 nan 8.230 nan 0.000 0.467 248 N N 1.265 119.992 118.700 0.046 0.000 2.664 248 N HA 0.592 5.333 4.740 0.002 0.000 0.268 248 N C -0.581 174.991 175.510 0.104 0.000 1.222 248 N CA 0.526 53.620 53.050 0.072 0.000 0.805 248 N CB 0.956 39.490 38.487 0.077 0.000 1.399 248 N HN 0.900 nan 8.380 nan 0.000 0.547 249 G N 0.719 109.576 108.800 0.095 0.000 2.434 249 G HA2 -0.092 3.869 3.960 0.002 0.000 0.671 249 G HA3 -0.092 3.869 3.960 0.002 0.000 0.671 249 G C 0.299 175.275 174.900 0.126 0.000 1.280 249 G CA -0.080 45.080 45.100 0.100 0.000 0.975 249 G HN 0.870 nan 8.290 nan 0.000 0.510 250 S N -1.109 114.656 115.700 0.109 0.000 2.517 250 S HA 0.169 4.640 4.470 0.002 0.000 0.214 250 S C 1.497 176.163 174.600 0.111 0.000 0.991 250 S CA 0.509 58.780 58.200 0.118 0.000 0.906 250 S CB 0.255 63.497 63.200 0.070 0.000 0.789 250 S HN 0.611 nan 8.310 nan 0.000 0.513 251 R N 1.710 122.274 120.500 0.107 0.000 2.356 251 R HA 0.449 4.790 4.340 0.002 0.000 0.234 251 R C 0.247 176.730 176.300 0.304 0.000 0.929 251 R CA 0.250 56.415 56.100 0.108 0.000 1.084 251 R CB -0.053 30.276 30.300 0.050 0.000 1.105 251 R HN 0.510 nan 8.270 nan 0.000 0.515 252 A N 0.616 123.644 122.820 0.346 0.000 2.325 252 A HA 0.792 5.113 4.320 0.002 0.000 0.333 252 A C -0.519 177.265 177.584 0.333 0.000 1.155 252 A CA -0.429 51.828 52.037 0.368 0.000 0.814 252 A CB 1.367 20.591 19.000 0.375 0.000 1.206 252 A HN 0.221 nan 8.150 nan 0.000 0.482 253 A N 0.436 123.330 122.820 0.123 0.000 2.430 253 A HA 0.900 5.221 4.320 0.002 0.000 0.300 253 A C -1.024 176.550 177.584 -0.016 0.000 1.124 253 A CA -0.529 51.367 52.037 -0.236 0.000 0.766 253 A CB 1.007 19.451 19.000 -0.927 0.000 1.328 253 A HN 1.733 nan 8.150 nan 0.000 0.424 254 Y N -1.257 119.027 120.300 -0.028 0.000 2.576 254 Y HA 0.799 5.350 4.550 0.001 0.000 0.346 254 Y C -1.197 174.661 175.900 -0.069 0.000 1.018 254 Y CA -2.119 55.986 58.100 0.009 0.000 1.050 254 Y CB 1.588 40.056 38.460 0.013 0.000 1.280 254 Y HN 0.695 nan 8.280 nan 0.000 0.474 255 L N 2.330 123.620 121.223 0.111 0.000 2.471 255 L HA 0.505 4.846 4.340 0.002 0.000 0.263 255 L C -0.767 176.134 176.870 0.051 0.000 0.985 255 L CA -0.547 54.276 54.840 -0.028 0.000 0.868 255 L CB 1.502 43.431 42.059 -0.217 0.000 1.203 255 L HN 0.788 nan 8.230 nan 0.000 0.429 256 S N 3.022 118.786 115.700 0.106 0.000 2.498 256 S HA 0.223 4.694 4.470 0.002 0.000 0.314 256 S C 0.223 174.850 174.600 0.046 0.000 1.141 256 S CA 0.084 58.327 58.200 0.072 0.000 1.087 256 S CB -0.313 62.926 63.200 0.066 0.000 1.178 256 S HN 0.764 nan 8.310 nan 0.000 0.533 257 S N 4.066 119.791 115.700 0.041 0.000 2.416 257 S HA 0.692 5.163 4.470 0.002 0.000 0.287 257 S C 0.415 175.074 174.600 0.098 0.000 1.139 257 S CA 0.054 58.291 58.200 0.063 0.000 1.058 257 S CB -0.064 63.170 63.200 0.057 0.000 0.967 257 S HN 0.950 nan 8.310 nan 0.000 0.495 258 G N 2.803 111.686 108.800 0.139 0.000 2.664 258 G HA2 0.295 4.256 3.960 0.002 0.000 0.303 258 G HA3 0.295 4.256 3.960 0.002 0.000 0.303 258 G C 0.574 175.597 174.900 0.204 0.000 1.243 258 G CA -0.072 45.115 45.100 0.144 0.000 0.826 258 G HN 0.401 nan 8.290 nan 0.000 0.498 259 T N -0.312 114.352 114.554 0.184 0.000 2.720 259 T HA -0.032 4.319 4.350 0.002 0.000 0.268 259 T C 0.109 175.059 174.700 0.416 0.000 1.037 259 T CA 1.469 63.715 62.100 0.243 0.000 1.144 259 T CB -0.154 68.763 68.868 0.082 0.000 0.864 259 T HN 0.273 nan 8.240 nan 0.000 0.444 260 W N 0.682 122.036 121.300 0.090 0.000 2.689 260 W HA 0.695 5.356 4.660 0.001 0.000 0.340 260 W C -0.255 176.316 176.519 0.087 0.000 1.060 260 W CA -1.492 55.900 57.345 0.079 0.000 1.218 260 W CB 1.222 30.703 29.460 0.035 0.000 1.410 260 W HN -0.155 nan 8.180 nan 0.000 0.528 261 S N 1.668 117.527 115.700 0.267 0.000 2.671 261 S HA 0.829 5.300 4.470 0.002 0.000 0.299 261 S C -1.016 173.638 174.600 0.089 0.000 1.116 261 S CA -0.748 57.544 58.200 0.154 0.000 0.912 261 S CB 1.798 65.066 63.200 0.114 0.000 1.130 261 S HN 0.256 nan 8.310 nan 0.000 0.501 262 L N 1.601 122.853 121.223 0.048 0.000 2.409 262 L HA 0.675 5.016 4.340 0.002 0.000 0.262 262 L C -1.053 175.811 176.870 -0.010 0.000 0.992 262 L CA -0.460 54.409 54.840 0.047 0.000 0.817 262 L CB 2.092 44.216 42.059 0.109 0.000 1.350 262 L HN 0.584 nan 8.230 nan 0.000 0.411 263 M N 1.619 121.181 119.600 -0.063 0.000 2.224 263 M HA 0.743 5.224 4.480 0.002 0.000 0.281 263 M C -0.917 175.211 176.300 -0.286 0.000 1.025 263 M CA -0.070 55.102 55.300 -0.214 0.000 0.954 263 M CB 2.117 34.589 32.600 -0.214 0.000 1.639 263 M HN 0.748 nan 8.290 nan 0.000 0.461 264 G N 3.049 111.432 108.800 -0.695 0.000 2.570 264 G HA2 0.682 4.643 3.960 0.002 0.000 0.310 264 G HA3 0.682 4.643 3.960 0.002 0.000 0.310 264 G C -2.041 172.332 174.900 -0.879 0.000 1.266 264 G CA -0.580 44.166 45.100 -0.590 0.000 0.825 264 G HN 0.875 nan 8.290 nan 0.000 0.483 265 F N -1.737 118.016 119.950 -0.329 0.000 2.726 265 F HA 0.862 5.390 4.527 0.002 0.000 0.324 265 F C -0.642 175.354 175.800 0.326 0.000 1.140 265 F CA -1.352 56.654 58.000 0.011 0.000 0.964 265 F CB 1.236 40.340 39.000 0.173 0.000 1.399 265 F HN 0.431 nan 8.300 nan 0.000 0.491 266 E N 0.807 121.321 120.200 0.523 0.000 2.204 266 E HA 0.545 4.896 4.350 0.002 0.000 0.276 266 E C -1.268 175.602 176.600 0.450 0.000 0.974 266 E CA -0.868 55.745 56.400 0.356 0.000 0.815 266 E CB 1.973 31.843 29.700 0.284 0.000 1.119 266 E HN 0.618 nan 8.360 nan 0.000 0.393 267 S N 1.358 117.272 115.700 0.358 0.000 2.556 267 S HA 0.133 4.604 4.470 0.002 0.000 0.271 267 S C 0.087 174.893 174.600 0.343 0.000 1.135 267 S CA -0.430 58.021 58.200 0.419 0.000 0.858 267 S CB 1.749 65.301 63.200 0.587 0.000 1.114 267 S HN 0.504 nan 8.310 nan 0.000 0.468 268 Q N 0.837 120.794 119.800 0.262 0.000 2.172 268 Q HA 0.110 4.451 4.340 0.002 0.000 0.200 268 Q C 0.654 176.805 176.000 0.251 0.000 0.964 268 Q CA 1.325 57.256 55.803 0.213 0.000 0.855 268 Q CB 0.177 28.989 28.738 0.123 0.000 0.918 268 Q HN 0.829 nan 8.270 nan 0.000 0.444 269 T N -1.929 112.692 114.554 0.110 0.000 2.908 269 T HA 0.583 4.934 4.350 0.002 0.000 0.290 269 T C -2.768 171.700 174.700 -0.386 0.000 1.034 269 T CA -2.359 59.662 62.100 -0.132 0.000 1.010 269 T CB 2.264 71.008 68.868 -0.207 0.000 1.068 269 T HN -0.205 nan 8.240 nan 0.000 0.481 270 P HA 0.441 nan 4.420 nan 0.000 0.278 270 P C -1.270 175.732 177.300 -0.497 0.000 1.258 270 P CA -0.748 61.974 63.100 -0.630 0.000 0.811 270 P CB 0.647 31.811 31.700 -0.894 0.000 1.063 271 F N 0.318 120.179 119.950 -0.148 0.000 2.347 271 F HA 0.265 4.793 4.527 0.001 0.000 0.366 271 F C 1.364 177.154 175.800 -0.017 0.000 1.107 271 F CA -0.124 57.861 58.000 -0.024 0.000 1.058 271 F CB 1.249 40.294 39.000 0.074 0.000 1.236 271 F HN 0.248 nan 8.300 nan 0.000 0.456 272 T N -1.678 112.910 114.554 0.057 0.000 3.132 272 T HA 0.154 4.505 4.350 0.002 0.000 0.274 272 T C 0.213 175.076 174.700 0.272 0.000 1.011 272 T CA -0.604 61.538 62.100 0.071 0.000 0.899 272 T CB -0.904 67.864 68.868 -0.167 0.000 1.089 272 T HN 0.450 nan 8.240 nan 0.000 0.543 273 N N 1.200 120.038 118.700 0.229 0.000 2.326 273 N HA 0.102 4.843 4.740 0.002 0.000 0.239 273 N C 0.432 176.057 175.510 0.191 0.000 1.301 273 N CA -0.381 52.777 53.050 0.180 0.000 0.909 273 N CB 0.319 38.892 38.487 0.143 0.000 1.156 273 N HN -0.138 nan 8.380 nan 0.000 0.462 274 D N -0.696 119.771 120.400 0.112 0.000 2.263 274 D HA -0.115 4.526 4.640 0.002 0.000 0.208 274 D C 1.025 177.347 176.300 0.038 0.000 0.971 274 D CA 1.275 55.309 54.000 0.056 0.000 0.867 274 D CB -0.251 40.568 40.800 0.031 0.000 0.929 274 D HN 0.649 nan 8.370 nan 0.000 0.492 275 T N 0.690 115.287 114.554 0.072 0.000 2.770 275 T HA -0.057 4.294 4.350 0.002 0.000 0.263 275 T C 2.133 176.873 174.700 0.067 0.000 1.039 275 T CA 1.222 63.357 62.100 0.059 0.000 1.142 275 T CB -0.141 68.772 68.868 0.073 0.000 0.868 275 T HN 0.170 nan 8.240 nan 0.000 0.435 276 A N 1.351 124.255 122.820 0.141 0.000 1.933 276 A HA -0.025 4.296 4.320 0.002 0.000 0.218 276 A C 2.224 179.844 177.584 0.060 0.000 1.175 276 A CA 1.172 53.318 52.037 0.181 0.000 0.628 276 A CB -0.783 18.440 19.000 0.371 0.000 0.814 276 A HN 0.371 nan 8.150 nan 0.000 0.444 277 L N -0.281 120.884 121.223 -0.096 0.000 2.017 277 L HA -0.037 4.304 4.340 0.002 0.000 0.208 277 L C 2.685 179.420 176.870 -0.226 0.000 1.073 277 L CA 2.177 56.737 54.840 -0.466 0.000 0.745 277 L CB -0.958 40.828 42.059 -0.454 0.000 0.894 277 L HN 0.342 nan 8.230 nan 0.000 0.432 278 A N -0.756 121.998 122.820 -0.110 0.000 1.969 278 A HA 0.030 4.351 4.320 0.002 0.000 0.218 278 A C 2.172 179.733 177.584 -0.039 0.000 1.169 278 A CA 1.305 53.300 52.037 -0.070 0.000 0.635 278 A CB -0.923 18.054 19.000 -0.039 0.000 0.810 278 A HN 0.495 nan 8.150 nan 0.000 0.445 279 A N -1.065 121.746 122.820 -0.016 0.000 2.276 279 A HA 0.230 4.550 4.320 0.002 0.000 0.212 279 A C 0.733 178.327 177.584 0.017 0.000 1.230 279 A CA 0.496 52.539 52.037 0.010 0.000 0.844 279 A CB -1.005 18.011 19.000 0.026 0.000 0.860 279 A HN 0.670 nan 8.150 nan 0.000 0.486 280 N N -1.298 117.401 118.700 -0.002 0.000 2.714 280 N HA -0.154 4.587 4.740 0.002 0.000 0.250 280 N C -0.451 175.097 175.510 0.063 0.000 1.117 280 N CA 0.359 53.424 53.050 0.024 0.000 0.719 280 N CB -1.107 37.395 38.487 0.025 0.000 1.081 280 N HN 0.599 nan 8.380 nan 0.000 0.557 281 I N 0.059 120.681 120.570 0.086 0.000 2.720 281 I HA 0.116 4.287 4.170 0.002 0.000 0.287 281 I C 1.010 177.246 176.117 0.198 0.000 1.090 281 I CA 0.515 61.888 61.300 0.120 0.000 1.384 281 I CB 1.396 39.466 38.000 0.117 0.000 1.420 281 I HN -0.057 nan 8.210 nan 0.000 0.575 282 T N 4.236 118.872 114.554 0.136 0.000 2.893 282 T HA 0.351 4.702 4.350 0.002 0.000 0.291 282 T C -0.600 174.149 174.700 0.082 0.000 1.028 282 T CA -0.782 61.397 62.100 0.132 0.000 0.995 282 T CB 0.736 69.665 68.868 0.100 0.000 1.051 282 T HN 0.520 nan 8.240 nan 0.000 0.470 283 N N 4.029 122.761 118.700 0.053 0.000 2.816 283 N HA 0.212 4.953 4.740 0.002 0.000 0.236 283 N C -0.665 174.930 175.510 0.142 0.000 1.076 283 N CA -0.285 52.809 53.050 0.074 0.000 0.902 283 N CB 1.296 39.750 38.487 -0.055 0.000 1.149 283 N HN 0.631 nan 8.380 nan 0.000 0.506 284 E N 0.203 120.486 120.200 0.139 0.000 2.343 284 E HA 0.305 4.656 4.350 0.002 0.000 0.269 284 E C 0.591 177.237 176.600 0.076 0.000 1.047 284 E CA -0.644 55.811 56.400 0.092 0.000 0.874 284 E CB 1.299 31.058 29.700 0.099 0.000 1.033 284 E HN 0.403 nan 8.360 nan 0.000 0.409 285 G N 0.739 109.479 108.800 -0.101 0.000 2.403 285 G HA2 0.462 4.422 3.960 0.002 0.000 0.259 285 G HA3 0.462 4.422 3.960 0.002 0.000 0.259 285 G C -0.161 174.697 174.900 -0.071 0.000 1.244 285 G CA -0.038 44.931 45.100 -0.217 0.000 0.849 285 G HN 0.493 nan 8.290 nan 0.000 0.532 286 G N -0.397 108.415 108.800 0.021 0.000 3.140 286 G HA2 0.796 4.757 3.960 0.002 0.000 0.271 286 G HA3 0.796 4.757 3.960 0.002 0.000 0.271 286 G C -0.190 174.760 174.900 0.083 0.000 1.370 286 G CA -0.082 45.035 45.100 0.027 0.000 1.014 286 G HN 1.065 nan 8.290 nan 0.000 0.541 287 A N -1.132 121.705 122.820 0.028 0.000 2.332 287 A HA 0.565 4.886 4.320 0.002 0.000 0.258 287 A C 0.679 178.237 177.584 -0.043 0.000 1.087 287 A CA 0.655 52.700 52.037 0.014 0.000 0.802 287 A CB -0.232 18.760 19.000 -0.013 0.000 1.042 287 A HN 1.073 nan 8.150 nan 0.000 0.489 288 E N -0.634 119.509 120.200 -0.095 0.000 2.971 288 E HA -0.264 4.087 4.350 0.002 0.000 0.278 288 E C 0.872 177.356 176.600 -0.192 0.000 1.009 288 E CA 0.943 57.258 56.400 -0.143 0.000 0.862 288 E CB -2.162 27.491 29.700 -0.077 0.000 1.436 288 E HN 2.237 nan 8.360 nan 0.000 0.434 289 G N 0.625 109.269 108.800 -0.261 0.000 2.179 289 G HA2 -0.382 3.579 3.960 0.002 0.000 0.257 289 G HA3 -0.382 3.579 3.960 0.002 0.000 0.257 289 G C 0.125 174.876 174.900 -0.248 0.000 1.010 289 G CA 0.676 45.595 45.100 -0.302 0.000 0.736 289 G HN 0.211 nan 8.290 nan 0.000 0.513 290 R N -0.221 120.182 120.500 -0.161 0.000 2.229 290 R HA 0.594 4.935 4.340 0.002 0.000 0.328 290 R C 0.024 176.259 176.300 -0.108 0.000 1.009 290 R CA -0.680 55.378 56.100 -0.070 0.000 0.864 290 R CB 0.148 30.456 30.300 0.013 0.000 1.085 290 R HN 0.232 nan 8.270 nan 0.000 0.453 291 Y N 2.492 122.846 120.300 0.091 0.000 2.411 291 Y HA 0.189 4.740 4.550 0.001 0.000 0.333 291 Y C 0.746 176.671 175.900 0.041 0.000 1.186 291 Y CA 0.146 58.289 58.100 0.072 0.000 1.381 291 Y CB 0.862 39.360 38.460 0.064 0.000 1.273 291 Y HN 0.267 nan 8.280 nan 0.000 0.546 292 R N 2.315 122.913 120.500 0.164 0.000 2.522 292 R HA 0.302 4.643 4.340 0.002 0.000 0.290 292 R C -1.281 175.048 176.300 0.049 0.000 1.216 292 R CA -0.496 55.676 56.100 0.118 0.000 1.250 292 R CB 0.297 30.646 30.300 0.082 0.000 1.143 292 R HN 0.386 nan 8.270 nan 0.000 0.553 293 V N 6.063 125.870 119.914 -0.178 0.000 2.390 293 V HA 0.076 4.197 4.120 0.002 0.000 0.260 293 V C 0.220 176.118 176.094 -0.327 0.000 1.043 293 V CA 0.032 62.113 62.300 -0.365 0.000 1.047 293 V CB -0.603 30.623 31.823 -0.994 0.000 1.066 293 V HN 0.481 nan 8.190 nan 0.000 0.481 294 L N 2.700 123.869 121.223 -0.090 0.000 2.251 294 L HA 0.872 5.213 4.340 0.002 0.000 0.244 294 L C -0.713 176.161 176.870 0.007 0.000 1.095 294 L CA -1.012 53.805 54.840 -0.038 0.000 0.910 294 L CB 2.113 44.214 42.059 0.070 0.000 1.516 294 L HN 0.281 nan 8.230 nan 0.000 0.429 295 K N 0.644 121.050 120.400 0.011 0.000 2.535 295 K HA 0.457 4.778 4.320 0.002 0.000 0.250 295 K C -1.336 175.279 176.600 0.025 0.000 0.948 295 K CA -0.567 55.735 56.287 0.026 0.000 0.796 295 K CB 1.423 33.938 32.500 0.025 0.000 1.216 295 K HN 0.766 nan 8.250 nan 0.000 0.432 296 N N 2.824 121.537 118.700 0.021 0.000 2.468 296 N HA 0.173 4.914 4.740 0.002 0.000 0.265 296 N C -0.979 174.525 175.510 -0.011 0.000 1.199 296 N CA 0.244 53.290 53.050 -0.006 0.000 0.928 296 N CB 0.277 38.728 38.487 -0.059 0.000 1.059 296 N HN 0.358 nan 8.380 nan 0.000 0.467 297 I N 2.577 123.155 120.570 0.013 0.000 2.740 297 I HA 0.219 4.390 4.170 0.002 0.000 0.303 297 I C 1.020 177.188 176.117 0.085 0.000 1.044 297 I CA -0.744 60.603 61.300 0.079 0.000 1.064 297 I CB 1.734 39.827 38.000 0.154 0.000 1.249 297 I HN 0.471 nan 8.210 nan 0.000 0.433 298 M N 4.079 123.752 119.600 0.122 0.000 2.539 298 M HA 0.080 4.561 4.480 0.002 0.000 0.265 298 M C 0.910 177.372 176.300 0.270 0.000 1.064 298 M CA 2.007 57.399 55.300 0.154 0.000 1.077 298 M CB -0.969 31.728 32.600 0.162 0.000 1.246 298 M HN 0.967 nan 8.290 nan 0.000 0.470 299 G N -1.732 107.247 108.800 0.299 0.000 2.549 299 G HA2 -0.177 3.783 3.960 0.002 0.000 0.404 299 G HA3 -0.177 3.783 3.960 0.002 0.000 0.404 299 G C -0.032 175.035 174.900 0.279 0.000 1.292 299 G CA -0.243 45.055 45.100 0.331 0.000 0.935 299 G HN 0.665 nan 8.290 nan 0.000 0.512 300 L N 0.621 122.004 121.223 0.266 0.000 2.610 300 L HA 0.122 4.463 4.340 0.002 0.000 0.232 300 L C 2.434 179.425 176.870 0.201 0.000 1.149 300 L CA 0.620 55.572 54.840 0.188 0.000 0.872 300 L CB -0.196 41.967 42.059 0.173 0.000 0.992 300 L HN 0.663 nan 8.230 nan 0.000 0.447 301 W N 0.692 122.055 121.300 0.105 0.000 2.331 301 W HA -0.255 4.406 4.660 0.002 0.000 0.291 301 W C 1.495 178.040 176.519 0.044 0.000 1.214 301 W CA 0.795 58.196 57.345 0.093 0.000 1.228 301 W CB -0.005 29.569 29.460 0.190 0.000 1.135 301 W HN 0.182 nan 8.180 nan 0.000 0.537 302 L N 1.041 122.239 121.223 -0.042 0.000 2.017 302 L HA -0.215 4.126 4.340 0.002 0.000 0.208 302 L C 2.696 179.394 176.870 -0.286 0.000 1.073 302 L CA 1.670 56.363 54.840 -0.246 0.000 0.745 302 L CB -1.857 40.086 42.059 -0.193 0.000 0.894 302 L HN 0.055 nan 8.230 nan 0.000 0.432 303 L N -1.186 119.910 121.223 -0.212 0.000 2.141 303 L HA -0.174 4.167 4.340 0.002 0.000 0.209 303 L C 2.498 179.268 176.870 -0.166 0.000 1.094 303 L CA 1.447 56.158 54.840 -0.214 0.000 0.763 303 L CB -0.445 41.505 42.059 -0.182 0.000 0.908 303 L HN 0.341 nan 8.230 nan 0.000 0.437 304 Q N -0.829 118.886 119.800 -0.141 0.000 2.030 304 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 304 Q C 2.248 178.114 176.000 -0.224 0.000 0.986 304 Q CA 1.654 57.381 55.803 -0.127 0.000 0.843 304 Q CB -0.237 28.468 28.738 -0.054 0.000 0.904 304 Q HN 0.422 nan 8.270 nan 0.000 0.420 305 R N 0.025 120.281 120.500 -0.406 0.000 2.127 305 R HA -0.113 4.228 4.340 0.002 0.000 0.238 305 R C 2.191 178.335 176.300 -0.260 0.000 1.134 305 R CA 1.046 56.892 56.100 -0.423 0.000 0.975 305 R CB -0.610 29.302 30.300 -0.648 0.000 0.865 305 R HN 0.197 nan 8.270 nan 0.000 0.447 306 V N 1.392 121.165 119.914 -0.235 0.000 2.407 306 V HA -0.141 3.980 4.120 0.002 0.000 0.245 306 V C 2.453 178.468 176.094 -0.131 0.000 1.041 306 V CA 1.174 63.369 62.300 -0.176 0.000 1.040 306 V CB -0.373 31.336 31.823 -0.189 0.000 0.671 306 V HN 0.198 nan 8.190 nan 0.000 0.455 307 L N 0.111 121.262 121.223 -0.119 0.000 2.131 307 L HA -0.238 4.103 4.340 0.002 0.000 0.210 307 L C 2.622 179.449 176.870 -0.071 0.000 1.092 307 L CA 1.919 56.713 54.840 -0.077 0.000 0.759 307 L CB -0.570 41.456 42.059 -0.054 0.000 0.903 307 L HN 0.466 nan 8.230 nan 0.000 0.435 308 Q N 0.548 120.294 119.800 -0.091 0.000 2.049 308 Q HA -0.207 4.134 4.340 0.002 0.000 0.198 308 Q C 1.910 177.865 176.000 -0.074 0.000 0.971 308 Q CA 1.442 57.197 55.803 -0.080 0.000 0.833 308 Q CB 0.054 28.732 28.738 -0.099 0.000 0.896 308 Q HN 0.532 nan 8.270 nan 0.000 0.434 309 E N -0.271 119.875 120.200 -0.091 0.000 2.150 309 E HA -0.096 4.255 4.350 0.002 0.000 0.193 309 E C 1.533 178.096 176.600 -0.062 0.000 0.985 309 E CA 0.541 56.895 56.400 -0.076 0.000 0.814 309 E CB 0.279 29.926 29.700 -0.088 0.000 0.752 309 E HN 0.212 nan 8.360 nan 0.000 0.466 310 R N 0.485 120.946 120.500 -0.064 0.000 2.388 310 R HA 0.104 4.445 4.340 0.002 0.000 0.247 310 R C -0.119 176.156 176.300 -0.041 0.000 0.931 310 R CA 0.043 56.111 56.100 -0.053 0.000 1.082 310 R CB 0.022 30.287 30.300 -0.059 0.000 1.135 310 R HN 0.209 nan 8.270 nan 0.000 0.525 311 Q N 0.640 120.415 119.800 -0.040 0.000 2.435 311 Q HA -0.170 4.171 4.340 0.002 0.000 0.312 311 Q C -0.687 175.298 176.000 -0.025 0.000 1.333 311 Q CA 0.555 56.340 55.803 -0.030 0.000 0.883 311 Q CB -1.622 27.101 28.738 -0.025 0.000 1.170 311 Q HN 0.397 nan 8.270 nan 0.000 0.443 312 I N 0.738 121.291 120.570 -0.028 0.000 2.312 312 I HA 0.082 4.253 4.170 0.002 0.000 0.291 312 I C 1.141 177.250 176.117 -0.012 0.000 1.031 312 I CA -0.303 60.985 61.300 -0.020 0.000 1.293 312 I CB 0.779 38.765 38.000 -0.023 0.000 1.403 312 I HN 0.246 nan 8.210 nan 0.000 0.484 313 N N 3.559 122.255 118.700 -0.007 0.000 2.282 313 N HA -0.010 4.731 4.740 0.002 0.000 0.185 313 N C 0.056 175.569 175.510 0.004 0.000 1.099 313 N CA 0.357 53.406 53.050 -0.002 0.000 0.878 313 N CB 0.492 38.978 38.487 -0.002 0.000 0.993 313 N HN 0.561 nan 8.380 nan 0.000 0.481 314 D N 2.394 122.798 120.400 0.006 0.000 2.499 314 D HA 0.048 4.689 4.640 0.002 0.000 0.225 314 D C 1.197 177.509 176.300 0.020 0.000 1.124 314 D CA -0.316 53.691 54.000 0.012 0.000 0.938 314 D CB 0.722 41.528 40.800 0.010 0.000 1.014 314 D HN -0.101 nan 8.370 nan 0.000 0.517 315 L N 3.765 125.003 121.223 0.025 0.000 2.013 315 L HA -0.016 4.325 4.340 0.002 0.000 0.212 315 L C -1.394 175.501 176.870 0.042 0.000 1.073 315 L CA 1.728 56.593 54.840 0.041 0.000 0.753 315 L CB -1.416 40.670 42.059 0.045 0.000 0.890 315 L HN 0.260 nan 8.230 nan 0.000 0.432 316 P HA 0.140 nan 4.420 nan 0.000 0.275 316 P C 0.521 177.835 177.300 0.023 0.000 1.270 316 P CA 1.287 64.401 63.100 0.023 0.000 0.791 316 P CB 0.450 32.161 31.700 0.017 0.000 1.089 317 A N -1.357 121.475 122.820 0.019 0.000 2.617 317 A HA -0.297 4.024 4.320 0.002 0.000 0.236 317 A C 1.458 179.058 177.584 0.025 0.000 0.551 317 A CA 1.936 53.984 52.037 0.018 0.000 1.144 317 A CB -2.751 16.258 19.000 0.015 0.000 1.384 317 A HN 0.525 nan 8.150 nan 0.000 0.694 318 L N 0.225 121.468 121.223 0.034 0.000 2.023 318 L HA 0.027 4.368 4.340 0.002 0.000 0.205 318 L C 2.301 179.214 176.870 0.072 0.000 1.073 318 L CA 2.421 57.292 54.840 0.051 0.000 0.745 318 L CB -0.375 41.721 42.059 0.060 0.000 0.900 318 L HN 0.601 nan 8.230 nan 0.000 0.435 319 I N 0.205 120.812 120.570 0.062 0.000 2.208 319 I HA -0.274 3.897 4.170 0.002 0.000 0.245 319 I C 2.668 178.790 176.117 0.009 0.000 1.097 319 I CA 1.461 62.775 61.300 0.023 0.000 1.363 319 I CB -1.759 36.219 38.000 -0.036 0.000 1.051 319 I HN 0.381 nan 8.210 nan 0.000 0.413 320 A N 0.915 123.743 122.820 0.013 0.000 1.902 320 A HA -0.123 4.198 4.320 0.002 0.000 0.217 320 A C 2.552 180.147 177.584 0.020 0.000 1.181 320 A CA 2.051 54.095 52.037 0.011 0.000 0.623 320 A CB -0.683 18.324 19.000 0.012 0.000 0.818 320 A HN 0.434 nan 8.150 nan 0.000 0.443 321 A N -1.324 121.513 122.820 0.028 0.000 1.968 321 A HA 0.005 4.326 4.320 0.002 0.000 0.217 321 A C 2.241 179.851 177.584 0.045 0.000 1.169 321 A CA 1.997 54.053 52.037 0.032 0.000 0.638 321 A CB -1.098 17.919 19.000 0.029 0.000 0.812 321 A HN 0.411 nan 8.150 nan 0.000 0.446 322 T N 0.208 114.799 114.554 0.063 0.000 2.759 322 T HA -0.191 4.160 4.350 0.002 0.000 0.269 322 T C 1.906 176.644 174.700 0.064 0.000 1.042 322 T CA 1.808 63.963 62.100 0.090 0.000 1.140 322 T CB -0.253 68.710 68.868 0.158 0.000 0.864 322 T HN 0.621 nan 8.240 nan 0.000 0.455 323 Q N 0.116 119.936 119.800 0.034 0.000 2.437 323 Q HA 0.141 4.482 4.340 0.002 0.000 0.210 323 Q C 2.343 178.357 176.000 0.024 0.000 0.972 323 Q CA 0.775 56.590 55.803 0.020 0.000 0.903 323 Q CB -0.114 28.626 28.738 0.003 0.000 0.967 323 Q HN 0.537 nan 8.270 nan 0.000 0.486 324 A N -0.202 122.636 122.820 0.030 0.000 2.169 324 A HA 0.041 4.362 4.320 0.002 0.000 0.212 324 A C 0.468 178.072 177.584 0.033 0.000 1.153 324 A CA 0.201 52.254 52.037 0.027 0.000 0.756 324 A CB 0.255 19.270 19.000 0.026 0.000 0.813 324 A HN 0.158 nan 8.150 nan 0.000 0.471 325 L N 1.317 122.568 121.223 0.046 0.000 2.307 325 L HA 0.410 4.751 4.340 0.002 0.000 0.282 325 L C -1.940 174.955 176.870 0.041 0.000 1.051 325 L CA -2.295 52.580 54.840 0.057 0.000 0.804 325 L CB 1.157 43.275 42.059 0.098 0.000 1.197 325 L HN 0.067 nan 8.230 nan 0.000 0.431 326 P HA 0.237 nan 4.420 nan 0.000 0.272 326 P C -1.350 175.940 177.300 -0.017 0.000 1.254 326 P CA -0.452 62.643 63.100 -0.008 0.000 0.795 326 P CB 0.801 32.479 31.700 -0.036 0.000 1.022 327 A N -0.459 122.339 122.820 -0.037 0.000 2.350 327 A HA 0.559 4.880 4.320 0.002 0.000 0.318 327 A C 0.166 177.651 177.584 -0.165 0.000 1.132 327 A CA -0.329 51.670 52.037 -0.063 0.000 0.811 327 A CB -0.021 18.958 19.000 -0.036 0.000 1.313 327 A HN 0.683 nan 8.150 nan 0.000 0.454 328 C N -0.510 118.645 119.300 -0.242 0.000 4.454 328 C HA -0.087 4.374 4.460 0.002 0.000 0.298 328 C C 1.727 176.478 174.990 -0.398 0.000 1.384 328 C CA 1.028 59.756 59.018 -0.483 0.000 2.002 328 C CB -2.891 24.287 27.740 -0.936 0.000 1.249 328 C HN 1.022 nan 8.230 nan 0.000 0.783 329 R N -0.423 119.858 120.500 -0.366 0.000 2.175 329 R HA 0.391 4.732 4.340 0.002 0.000 0.202 329 R C 0.178 176.110 176.300 -0.613 0.000 1.018 329 R CA 1.051 56.818 56.100 -0.554 0.000 1.029 329 R CB 0.172 29.956 30.300 -0.861 0.000 0.959 329 R HN 0.541 nan 8.270 nan 0.000 0.480 330 F N 1.220 121.118 119.950 -0.086 0.000 2.403 330 F HA 0.475 5.003 4.527 0.002 0.000 0.355 330 F C -0.452 175.292 175.800 -0.093 0.000 1.119 330 F CA -1.044 56.916 58.000 -0.068 0.000 1.007 330 F CB 1.473 40.436 39.000 -0.060 0.000 1.194 330 F HN -0.275 nan 8.300 nan 0.000 0.443 331 I N 5.709 126.329 120.570 0.082 0.000 2.466 331 I HA 0.549 4.720 4.170 0.002 0.000 0.289 331 I C -0.166 175.989 176.117 0.063 0.000 1.026 331 I CA -0.892 60.422 61.300 0.024 0.000 1.078 331 I CB 1.684 39.682 38.000 -0.004 0.000 1.249 331 I HN 0.595 nan 8.210 nan 0.000 0.429 332 I N 2.342 122.936 120.570 0.040 0.000 3.322 332 I HA 0.657 4.828 4.170 0.002 0.000 0.313 332 I C -0.679 175.488 176.117 0.084 0.000 1.129 332 I CA -0.952 60.403 61.300 0.092 0.000 0.963 332 I CB 2.416 40.451 38.000 0.059 0.000 1.273 332 I HN 0.431 nan 8.210 nan 0.000 0.473 333 N N 2.097 120.911 118.700 0.190 0.000 2.558 333 N HA 0.479 5.220 4.740 0.002 0.000 0.242 333 N C -2.236 173.412 175.510 0.229 0.000 0.979 333 N CA -2.465 50.688 53.050 0.171 0.000 0.931 333 N CB 1.391 39.982 38.487 0.172 0.000 1.122 333 N HN 0.307 nan 8.380 nan 0.000 0.508 334 P HA -0.049 nan 4.420 nan 0.000 0.221 334 P C 0.218 177.629 177.300 0.186 0.000 1.145 334 P CA 0.948 64.047 63.100 -0.001 0.000 0.795 334 P CB 0.312 31.972 31.700 -0.066 0.000 0.775 335 N N -1.165 117.643 118.700 0.180 0.000 2.336 335 N HA -0.025 4.716 4.740 0.002 0.000 0.189 335 N C 0.218 175.830 175.510 0.170 0.000 1.113 335 N CA 0.380 53.523 53.050 0.155 0.000 0.858 335 N CB -0.529 38.019 38.487 0.100 0.000 0.970 335 N HN 0.198 nan 8.380 nan 0.000 0.471 336 D N 0.649 121.201 120.400 0.253 0.000 2.389 336 D HA -0.015 4.626 4.640 0.002 0.000 0.247 336 D C 0.116 176.471 176.300 0.091 0.000 1.128 336 D CA -0.064 54.018 54.000 0.137 0.000 0.884 336 D CB 1.130 41.980 40.800 0.083 0.000 1.194 336 D HN 0.042 nan 8.370 nan 0.000 0.441 337 D N 2.025 122.440 120.400 0.025 0.000 2.221 337 D HA -0.218 4.423 4.640 0.002 0.000 0.204 337 D C 1.998 178.283 176.300 -0.026 0.000 0.982 337 D CA 0.970 54.985 54.000 0.025 0.000 0.857 337 D CB -0.025 40.782 40.800 0.013 0.000 0.934 337 D HN 0.546 nan 8.370 nan 0.000 0.475 338 R N 0.464 120.851 120.500 -0.190 0.000 2.211 338 R HA -0.146 4.195 4.340 0.002 0.000 0.240 338 R C 1.076 177.178 176.300 -0.330 0.000 1.144 338 R CA 1.100 56.998 56.100 -0.336 0.000 0.992 338 R CB -0.802 29.153 30.300 -0.575 0.000 0.869 338 R HN 0.261 nan 8.270 nan 0.000 0.462 339 F N 0.526 120.548 119.950 0.119 0.000 2.727 339 F HA 0.223 4.751 4.527 0.002 0.000 0.302 339 F C 1.834 177.816 175.800 0.303 0.000 1.097 339 F CA -0.644 57.462 58.000 0.177 0.000 1.330 339 F CB 0.222 39.316 39.000 0.158 0.000 1.084 339 F HN -0.139 nan 8.300 nan 0.000 0.578 340 I N 0.461 121.244 120.570 0.356 0.000 2.127 340 I HA -0.254 3.917 4.170 0.002 0.000 0.241 340 I C 0.544 176.924 176.117 0.438 0.000 1.075 340 I CA 1.701 63.208 61.300 0.345 0.000 1.334 340 I CB -0.845 37.286 38.000 0.218 0.000 1.040 340 I HN 0.222 nan 8.210 nan 0.000 0.405 341 N N 0.564 119.472 118.700 0.348 0.000 2.884 341 N HA 0.196 4.937 4.740 0.002 0.000 0.211 341 N C -2.542 173.098 175.510 0.216 0.000 1.442 341 N CA -0.665 52.598 53.050 0.355 0.000 0.757 341 N CB 0.693 39.342 38.487 0.270 0.000 1.461 341 N HN 0.001 nan 8.380 nan 0.000 0.557 342 P HA 0.230 nan 4.420 nan 0.000 0.278 342 P C 0.100 177.448 177.300 0.079 0.000 1.258 342 P CA -0.258 62.902 63.100 0.100 0.000 0.811 342 P CB 1.499 33.248 31.700 0.082 0.000 1.063 343 D N -0.065 120.362 120.400 0.045 0.000 2.178 343 D HA -0.094 4.547 4.640 0.002 0.000 0.202 343 D C -0.230 176.076 176.300 0.010 0.000 0.974 343 D CA 1.131 55.148 54.000 0.028 0.000 0.841 343 D CB 0.549 41.358 40.800 0.015 0.000 0.953 343 D HN 0.477 nan 8.370 nan 0.000 0.478 344 E N 0.257 120.462 120.200 0.008 0.000 2.325 344 E HA 0.094 4.445 4.350 0.002 0.000 0.248 344 E C 0.294 176.893 176.600 -0.001 0.000 0.912 344 E CA -0.374 56.020 56.400 -0.011 0.000 0.782 344 E CB 1.843 31.535 29.700 -0.013 0.000 1.264 344 E HN -0.047 nan 8.360 nan 0.000 0.417 345 M N 2.076 121.659 119.600 -0.029 0.000 2.213 345 M HA -0.115 4.366 4.480 0.002 0.000 0.263 345 M C 1.529 177.823 176.300 -0.011 0.000 1.062 345 M CA 1.833 57.124 55.300 -0.015 0.000 1.105 345 M CB -0.154 32.366 32.600 -0.134 0.000 1.385 345 M HN 0.589 nan 8.290 nan 0.000 0.417 346 C N -0.629 118.641 119.300 -0.050 0.000 2.446 346 C HA -0.059 4.402 4.460 0.002 0.000 0.277 346 C C 2.724 177.699 174.990 -0.025 0.000 1.275 346 C CA 1.375 60.358 59.018 -0.058 0.000 1.727 346 C CB -1.301 26.394 27.740 -0.074 0.000 2.010 346 C HN 0.624 nan 8.230 nan 0.000 0.486 347 S N 0.474 116.168 115.700 -0.011 0.000 2.402 347 S HA -0.164 4.307 4.470 0.002 0.000 0.229 347 S C 1.747 176.363 174.600 0.027 0.000 1.021 347 S CA 1.347 59.547 58.200 -0.000 0.000 0.974 347 S CB -0.282 62.916 63.200 -0.003 0.000 0.800 347 S HN 0.626 nan 8.310 nan 0.000 0.484 348 E N 1.481 121.718 120.200 0.061 0.000 2.072 348 E HA -0.019 4.332 4.350 0.002 0.000 0.190 348 E C 1.883 178.621 176.600 0.229 0.000 0.982 348 E CA 0.717 57.179 56.400 0.105 0.000 0.803 348 E CB -0.268 29.512 29.700 0.133 0.000 0.755 348 E HN 0.288 nan 8.360 nan 0.000 0.453 349 I N 0.984 121.705 120.570 0.252 0.000 2.163 349 I HA -0.292 3.879 4.170 0.002 0.000 0.243 349 I C 2.246 178.424 176.117 0.101 0.000 1.085 349 I CA 1.520 62.937 61.300 0.195 0.000 1.347 349 I CB -1.382 36.605 38.000 -0.021 0.000 1.044 349 I HN 0.288 nan 8.210 nan 0.000 0.408 350 Q N 0.638 120.457 119.800 0.033 0.000 2.084 350 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 350 Q C 2.448 178.469 176.000 0.036 0.000 0.978 350 Q CA 1.906 57.713 55.803 0.006 0.000 0.844 350 Q CB -0.299 28.426 28.738 -0.022 0.000 0.898 350 Q HN 0.566 nan 8.270 nan 0.000 0.426 351 A N 1.335 124.179 122.820 0.041 0.000 1.877 351 A HA -0.163 4.158 4.320 0.002 0.000 0.216 351 A C 2.354 179.966 177.584 0.046 0.000 1.186 351 A CA 1.700 53.755 52.037 0.030 0.000 0.620 351 A CB -0.926 18.080 19.000 0.011 0.000 0.822 351 A HN 0.408 nan 8.150 nan 0.000 0.443 352 A N -0.901 121.968 122.820 0.081 0.000 1.883 352 A HA -0.212 4.109 4.320 0.002 0.000 0.217 352 A C 2.318 179.966 177.584 0.106 0.000 1.186 352 A CA 1.798 53.901 52.037 0.109 0.000 0.624 352 A CB -1.377 17.773 19.000 0.251 0.000 0.822 352 A HN 0.627 nan 8.150 nan 0.000 0.444 353 C N -1.231 118.134 119.300 0.109 0.000 2.425 353 C HA -0.062 4.399 4.460 0.002 0.000 0.277 353 C C 2.859 177.905 174.990 0.092 0.000 1.280 353 C CA 0.974 60.059 59.018 0.113 0.000 1.744 353 C CB -1.301 26.517 27.740 0.130 0.000 1.989 353 C HN 0.550 nan 8.230 nan 0.000 0.491 354 R N 0.834 121.376 120.500 0.069 0.000 2.062 354 R HA -0.099 4.242 4.340 0.002 0.000 0.231 354 R C 2.128 178.455 176.300 0.046 0.000 1.136 354 R CA 1.266 57.399 56.100 0.054 0.000 0.948 354 R CB -0.484 29.839 30.300 0.039 0.000 0.845 354 R HN 0.667 nan 8.270 nan 0.000 0.430 355 E N -0.007 120.218 120.200 0.041 0.000 2.233 355 E HA -0.184 4.167 4.350 0.002 0.000 0.199 355 E C 0.880 177.503 176.600 0.039 0.000 1.004 355 E CA 0.808 57.228 56.400 0.033 0.000 0.819 355 E CB 0.006 29.722 29.700 0.027 0.000 0.738 355 E HN 0.225 nan 8.360 nan 0.000 0.478 356 M N -0.443 119.188 119.600 0.051 0.000 2.989 356 M HA 0.283 4.764 4.480 0.002 0.000 0.307 356 M C 0.401 176.732 176.300 0.051 0.000 1.224 356 M CA -0.290 55.042 55.300 0.053 0.000 0.984 356 M CB 0.208 32.849 32.600 0.067 0.000 1.264 356 M HN 0.059 nan 8.290 nan 0.000 0.525 357 A N 0.164 123.010 122.820 0.044 0.000 2.711 357 A HA -0.252 4.069 4.320 0.002 0.000 0.304 357 A C 0.503 178.114 177.584 0.044 0.000 1.495 357 A CA 1.326 53.387 52.037 0.039 0.000 0.971 357 A CB -1.747 17.271 19.000 0.030 0.000 0.935 357 A HN 0.677 nan 8.150 nan 0.000 0.526 358 Q N -0.160 119.677 119.800 0.061 0.000 2.256 358 Q HA 0.504 4.845 4.340 0.002 0.000 0.232 358 Q C -1.947 174.114 176.000 0.102 0.000 0.965 358 Q CA -1.736 54.109 55.803 0.070 0.000 0.908 358 Q CB 0.685 29.482 28.738 0.099 0.000 1.209 358 Q HN 0.507 nan 8.270 nan 0.000 0.489 359 P HA 0.118 nan 4.420 nan 0.000 0.272 359 P C -0.949 176.540 177.300 0.315 0.000 1.240 359 P CA -0.144 63.063 63.100 0.178 0.000 0.791 359 P CB 0.610 32.398 31.700 0.146 0.000 0.978 360 I N 3.162 123.860 120.570 0.212 0.000 2.331 360 I HA 0.246 4.417 4.170 0.002 0.000 0.292 360 I C -1.855 174.226 176.117 -0.061 0.000 0.998 360 I CA -2.493 58.864 61.300 0.093 0.000 1.267 360 I CB 0.699 38.716 38.000 0.027 0.000 1.386 360 I HN 0.191 nan 8.210 nan 0.000 0.476 361 P HA 0.203 nan 4.420 nan 0.000 0.279 361 P C -0.334 176.738 177.300 -0.379 0.000 1.318 361 P CA -0.105 62.479 63.100 -0.861 0.000 0.819 361 P CB 0.889 31.819 31.700 -1.284 0.000 0.927 362 E N 0.983 121.041 120.200 -0.237 0.000 2.434 362 E HA 0.022 4.373 4.350 0.002 0.000 0.207 362 E C 0.972 177.503 176.600 -0.116 0.000 0.929 362 E CA 0.056 56.372 56.400 -0.140 0.000 1.001 362 E CB 0.516 30.169 29.700 -0.077 0.000 1.016 362 E HN 0.515 nan 8.360 nan 0.000 0.502 363 S N 0.347 115.979 115.700 -0.113 0.000 2.655 363 S HA 0.074 4.545 4.470 0.002 0.000 0.265 363 S C 0.669 175.213 174.600 -0.094 0.000 1.240 363 S CA -0.599 57.555 58.200 -0.077 0.000 0.986 363 S CB 1.130 64.304 63.200 -0.044 0.000 0.985 363 S HN -0.151 nan 8.310 nan 0.000 0.562 364 D N 1.193 121.554 120.400 -0.065 0.000 2.097 364 D HA 0.011 4.652 4.640 0.002 0.000 0.197 364 D C 2.284 178.547 176.300 -0.061 0.000 0.984 364 D CA 1.871 55.831 54.000 -0.066 0.000 0.826 364 D CB -1.046 39.730 40.800 -0.041 0.000 0.973 364 D HN 0.685 nan 8.370 nan 0.000 0.460 365 A N 1.147 123.949 122.820 -0.029 0.000 1.883 365 A HA -0.249 4.072 4.320 0.002 0.000 0.217 365 A C 2.057 179.635 177.584 -0.010 0.000 1.186 365 A CA 1.788 53.828 52.037 0.005 0.000 0.624 365 A CB -0.635 18.381 19.000 0.026 0.000 0.822 365 A HN 0.256 nan 8.150 nan 0.000 0.444 366 E N -0.287 119.874 120.200 -0.064 0.000 2.072 366 E HA -0.120 4.231 4.350 0.002 0.000 0.191 366 E C 1.989 178.416 176.600 -0.288 0.000 0.985 366 E CA 1.011 57.315 56.400 -0.161 0.000 0.801 366 E CB -0.294 29.215 29.700 -0.319 0.000 0.750 366 E HN 0.619 nan 8.360 nan 0.000 0.452 367 L N 0.655 121.724 121.223 -0.257 0.000 2.046 367 L HA -0.192 4.149 4.340 0.002 0.000 0.208 367 L C 2.585 179.306 176.870 -0.247 0.000 1.077 367 L CA 1.081 55.764 54.840 -0.262 0.000 0.747 367 L CB -0.417 41.515 42.059 -0.211 0.000 0.896 367 L HN 0.160 nan 8.230 nan 0.000 0.432 368 A N -0.080 122.626 122.820 -0.190 0.000 1.930 368 A HA -0.236 4.085 4.320 0.002 0.000 0.217 368 A C 2.306 179.807 177.584 -0.138 0.000 1.175 368 A CA 1.642 53.531 52.037 -0.247 0.000 0.627 368 A CB -0.448 18.543 19.000 -0.015 0.000 0.815 368 A HN 0.291 nan 8.150 nan 0.000 0.443 369 R N -0.236 120.280 120.500 0.028 0.000 2.081 369 R HA -0.149 4.192 4.340 0.002 0.000 0.235 369 R C 2.195 178.547 176.300 0.086 0.000 1.131 369 R CA 1.956 58.140 56.100 0.141 0.000 0.960 369 R CB -1.433 28.980 30.300 0.187 0.000 0.856 369 R HN 0.584 nan 8.270 nan 0.000 0.436 370 C N -0.282 119.013 119.300 -0.008 0.000 2.442 370 C HA -0.044 4.417 4.460 0.002 0.000 0.279 370 C C 2.471 177.382 174.990 -0.132 0.000 1.237 370 C CA 0.609 59.614 59.018 -0.023 0.000 1.722 370 C CB -1.067 26.599 27.740 -0.124 0.000 2.056 370 C HN 0.585 nan 8.230 nan 0.000 0.469 371 I N 0.882 121.284 120.570 -0.280 0.000 2.087 371 I HA -0.204 3.967 4.170 0.002 0.000 0.240 371 I C 2.455 178.388 176.117 -0.306 0.000 1.054 371 I CA 2.177 63.243 61.300 -0.390 0.000 1.311 371 I CB -1.840 35.786 38.000 -0.623 0.000 1.024 371 I HN 0.272 nan 8.210 nan 0.000 0.402 372 F N 1.416 121.302 119.950 -0.106 0.000 2.069 372 F HA -0.209 4.319 4.527 0.002 0.000 0.298 372 F C 2.499 178.220 175.800 -0.133 0.000 1.113 372 F CA 1.391 59.324 58.000 -0.111 0.000 1.214 372 F CB -1.212 37.744 39.000 -0.073 0.000 0.978 372 F HN 0.160 nan 8.300 nan 0.000 0.474 373 D N -0.305 120.143 120.400 0.079 0.000 2.117 373 D HA -0.126 4.515 4.640 0.002 0.000 0.197 373 D C 2.379 178.629 176.300 -0.083 0.000 0.987 373 D CA 1.576 55.562 54.000 -0.023 0.000 0.829 373 D CB -0.579 40.187 40.800 -0.058 0.000 0.961 373 D HN 0.162 nan 8.370 nan 0.000 0.460 374 S N 0.437 116.079 115.700 -0.098 0.000 2.368 374 S HA -0.059 4.412 4.470 0.002 0.000 0.225 374 S C 2.230 176.721 174.600 -0.182 0.000 1.030 374 S CA 0.488 58.617 58.200 -0.119 0.000 0.999 374 S CB -0.202 62.919 63.200 -0.132 0.000 0.844 374 S HN 0.237 nan 8.310 nan 0.000 0.459 375 L N 1.244 122.309 121.223 -0.263 0.000 1.994 375 L HA -0.135 4.205 4.340 0.002 0.000 0.208 375 L C 2.905 179.305 176.870 -0.784 0.000 1.071 375 L CA 1.295 55.799 54.840 -0.560 0.000 0.745 375 L CB -0.844 40.914 42.059 -0.502 0.000 0.892 375 L HN 0.334 nan 8.230 nan 0.000 0.431 376 A N 0.209 122.787 122.820 -0.403 0.000 1.908 376 A HA -0.202 4.119 4.320 0.002 0.000 0.218 376 A C 2.254 179.791 177.584 -0.079 0.000 1.181 376 A CA 1.655 53.580 52.037 -0.186 0.000 0.627 376 A CB -0.812 18.154 19.000 -0.057 0.000 0.818 376 A HN 0.371 nan 8.150 nan 0.000 0.445 377 L N -1.124 120.055 121.223 -0.073 0.000 2.046 377 L HA -0.167 4.174 4.340 0.002 0.000 0.208 377 L C 2.565 179.460 176.870 0.040 0.000 1.077 377 L CA 1.196 56.046 54.840 0.016 0.000 0.747 377 L CB -0.561 41.515 42.059 0.029 0.000 0.896 377 L HN 0.506 nan 8.230 nan 0.000 0.432 378 L N -1.151 120.056 121.223 -0.026 0.000 2.017 378 L HA -0.226 4.115 4.340 0.002 0.000 0.208 378 L C 2.530 179.512 176.870 0.186 0.000 1.073 378 L CA 1.880 56.752 54.840 0.052 0.000 0.745 378 L CB -0.845 41.217 42.059 0.005 0.000 0.894 378 L HN 0.095 nan 8.230 nan 0.000 0.432 379 Y N 0.503 120.833 120.300 0.050 0.000 2.128 379 Y HA -0.165 4.386 4.550 0.001 0.000 0.284 379 Y C 2.750 178.679 175.900 0.048 0.000 1.154 379 Y CA 0.911 59.034 58.100 0.037 0.000 1.149 379 Y CB -1.701 36.773 38.460 0.023 0.000 0.976 379 Y HN 0.337 nan 8.280 nan 0.000 0.505 380 A N 0.153 123.107 122.820 0.222 0.000 1.940 380 A HA -0.181 4.140 4.320 0.002 0.000 0.219 380 A C 2.014 179.709 177.584 0.186 0.000 1.176 380 A CA 1.944 54.082 52.037 0.169 0.000 0.631 380 A CB -0.633 18.444 19.000 0.128 0.000 0.814 380 A HN 0.408 nan 8.150 nan 0.000 0.446 381 D N -0.264 120.243 120.400 0.179 0.000 2.097 381 D HA -0.086 4.555 4.640 0.002 0.000 0.197 381 D C 2.123 178.547 176.300 0.207 0.000 0.984 381 D CA 1.454 55.567 54.000 0.188 0.000 0.826 381 D CB -0.481 40.409 40.800 0.151 0.000 0.973 381 D HN 0.226 nan 8.370 nan 0.000 0.460 382 V N 1.496 121.514 119.914 0.172 0.000 2.295 382 V HA -0.219 3.902 4.120 0.002 0.000 0.246 382 V C 2.549 178.711 176.094 0.113 0.000 1.049 382 V CA 1.034 63.413 62.300 0.131 0.000 1.024 382 V CB -0.442 31.449 31.823 0.113 0.000 0.648 382 V HN 0.106 nan 8.190 nan 0.000 0.447 383 L N 0.025 121.314 121.223 0.111 0.000 2.079 383 L HA -0.229 4.112 4.340 0.002 0.000 0.210 383 L C 2.435 179.425 176.870 0.201 0.000 1.081 383 L CA 2.491 57.381 54.840 0.083 0.000 0.752 383 L CB -0.898 41.199 42.059 0.063 0.000 0.896 383 L HN 0.582 nan 8.230 nan 0.000 0.433 384 H N -0.849 118.294 119.070 0.122 0.000 2.423 384 H HA -0.137 4.420 4.556 0.002 0.000 0.297 384 H C 2.169 177.548 175.328 0.085 0.000 1.075 384 H CA 2.041 58.154 56.048 0.107 0.000 1.342 384 H CB 0.123 29.939 29.762 0.089 0.000 1.395 384 H HN 0.520 nan 8.280 nan 0.000 0.530 385 E N -0.197 120.011 120.200 0.013 0.000 2.072 385 E HA -0.109 4.242 4.350 0.002 0.000 0.191 385 E C 2.186 178.764 176.600 -0.037 0.000 0.985 385 E CA 1.078 57.452 56.400 -0.044 0.000 0.801 385 E CB 0.025 29.754 29.700 0.048 0.000 0.750 385 E HN 0.490 nan 8.360 nan 0.000 0.452 386 L N 0.055 121.320 121.223 0.069 0.000 2.093 386 L HA -0.143 4.198 4.340 0.002 0.000 0.208 386 L C 2.509 179.418 176.870 0.066 0.000 1.085 386 L CA 0.927 55.870 54.840 0.171 0.000 0.755 386 L CB -0.390 41.849 42.059 0.299 0.000 0.904 386 L HN 0.173 nan 8.230 nan 0.000 0.435 387 A N -0.626 122.232 122.820 0.063 0.000 1.898 387 A HA -0.229 4.092 4.320 0.002 0.000 0.216 387 A C 2.210 179.632 177.584 -0.269 0.000 1.181 387 A CA 1.323 53.216 52.037 -0.239 0.000 0.620 387 A CB -0.404 18.496 19.000 -0.166 0.000 0.819 387 A HN 0.307 nan 8.150 nan 0.000 0.442 388 Q N -0.889 118.758 119.800 -0.255 0.000 2.170 388 Q HA -0.097 4.244 4.340 0.002 0.000 0.203 388 Q C 1.867 177.778 176.000 -0.149 0.000 0.976 388 Q CA 1.347 57.015 55.803 -0.225 0.000 0.858 388 Q CB -0.393 28.173 28.738 -0.288 0.000 0.907 388 Q HN 0.601 nan 8.270 nan 0.000 0.433 389 L N 0.676 121.810 121.223 -0.148 0.000 2.007 389 L HA -0.117 4.224 4.340 0.002 0.000 0.205 389 L C 2.180 178.944 176.870 -0.176 0.000 1.073 389 L CA 1.980 56.739 54.840 -0.135 0.000 0.744 389 L CB -0.569 41.390 42.059 -0.166 0.000 0.898 389 L HN 0.252 nan 8.230 nan 0.000 0.435 390 R N -0.567 119.733 120.500 -0.333 0.000 2.235 390 R HA 0.107 4.448 4.340 0.002 0.000 0.213 390 R C 1.306 177.521 176.300 -0.142 0.000 1.059 390 R CA 0.995 56.927 56.100 -0.279 0.000 0.997 390 R CB -0.469 29.412 30.300 -0.698 0.000 0.884 390 R HN 0.493 nan 8.270 nan 0.000 0.462 391 G N 0.236 108.926 108.800 -0.184 0.000 2.159 391 G HA2 -0.261 3.700 3.960 0.002 0.000 0.227 391 G HA3 -0.261 3.700 3.960 0.002 0.000 0.227 391 G C -0.300 174.484 174.900 -0.193 0.000 0.986 391 G CA 0.156 45.175 45.100 -0.136 0.000 0.651 391 G HN 0.502 nan 8.290 nan 0.000 0.523 392 E N 0.358 120.365 120.200 -0.322 0.000 2.422 392 E HA 0.258 4.609 4.350 0.002 0.000 0.289 392 E C -1.198 175.082 176.600 -0.532 0.000 0.985 392 E CA -0.773 55.425 56.400 -0.337 0.000 0.812 392 E CB 0.951 30.487 29.700 -0.274 0.000 1.226 392 E HN 0.052 nan 8.360 nan 0.000 0.419 393 D N 1.782 121.974 120.400 -0.346 0.000 2.383 393 D HA 0.010 4.651 4.640 0.002 0.000 0.233 393 D C -0.218 175.809 176.300 -0.455 0.000 1.233 393 D CA 1.071 54.895 54.000 -0.294 0.000 0.881 393 D CB 0.225 40.971 40.800 -0.090 0.000 1.212 393 D HN 0.166 nan 8.370 nan 0.000 0.467 394 F N -0.584 119.338 119.950 -0.047 0.000 2.470 394 F HA 0.154 4.682 4.527 0.001 0.000 0.329 394 F C 1.623 177.418 175.800 -0.008 0.000 1.072 394 F CA -0.535 57.444 58.000 -0.035 0.000 0.989 394 F CB 1.553 40.533 39.000 -0.032 0.000 1.193 394 F HN 0.208 nan 8.300 nan 0.000 0.481 395 S N -0.474 115.340 115.700 0.190 0.000 2.506 395 S HA 0.299 4.770 4.470 0.002 0.000 0.219 395 S C 0.062 174.719 174.600 0.095 0.000 1.031 395 S CA -0.112 58.153 58.200 0.109 0.000 0.911 395 S CB 0.107 63.353 63.200 0.078 0.000 0.812 395 S HN 0.699 nan 8.310 nan 0.000 0.497 396 Q N 0.221 120.090 119.800 0.115 0.000 2.379 396 Q HA 0.620 4.961 4.340 0.002 0.000 0.278 396 Q C -2.287 173.694 176.000 -0.031 0.000 1.068 396 Q CA -0.787 55.022 55.803 0.011 0.000 0.816 396 Q CB 2.502 31.220 28.738 -0.032 0.000 1.387 396 Q HN 0.276 nan 8.270 nan 0.000 0.413 397 L N 2.131 123.278 121.223 -0.127 0.000 2.325 397 L HA 0.413 4.754 4.340 0.002 0.000 0.281 397 L C -1.417 175.335 176.870 -0.196 0.000 1.004 397 L CA -0.214 54.554 54.840 -0.119 0.000 0.823 397 L CB 1.089 43.101 42.059 -0.079 0.000 1.236 397 L HN 0.615 nan 8.230 nan 0.000 0.415 398 H N 6.615 125.702 119.070 0.027 0.000 2.552 398 H HA 0.433 4.990 4.556 0.002 0.000 0.311 398 H C -0.633 174.723 175.328 0.046 0.000 1.071 398 H CA -0.293 55.791 56.048 0.059 0.000 1.307 398 H CB 1.595 31.414 29.762 0.094 0.000 1.416 398 H HN 0.529 nan 8.280 nan 0.000 0.464 399 I N 4.635 125.273 120.570 0.113 0.000 2.362 399 I HA 0.189 4.360 4.170 0.002 0.000 0.289 399 I C 0.263 176.431 176.117 0.086 0.000 0.994 399 I CA -0.847 60.492 61.300 0.066 0.000 1.158 399 I CB 1.470 39.474 38.000 0.007 0.000 1.315 399 I HN 0.261 nan 8.210 nan 0.000 0.451 400 V N 2.846 122.807 119.914 0.078 0.000 3.074 400 V HA 1.092 5.213 4.120 0.002 0.000 0.314 400 V C 0.039 176.163 176.094 0.051 0.000 1.117 400 V CA -0.220 62.120 62.300 0.066 0.000 1.014 400 V CB 1.353 33.211 31.823 0.058 0.000 1.057 400 V HN 1.054 nan 8.190 nan 0.000 0.438 401 G N 1.237 110.064 108.800 0.045 0.000 2.592 401 G HA2 0.288 4.249 3.960 0.002 0.000 0.684 401 G HA3 0.288 4.249 3.960 0.002 0.000 0.684 401 G C 0.601 175.530 174.900 0.047 0.000 1.291 401 G CA -0.198 44.927 45.100 0.042 0.000 0.891 401 G HN 2.031 nan 8.290 nan 0.000 0.544 402 G N -0.336 108.492 108.800 0.047 0.000 2.507 402 G HA2 0.150 4.110 3.960 0.002 0.000 0.221 402 G HA3 0.150 4.110 3.960 0.002 0.000 0.221 402 G C 1.848 176.784 174.900 0.061 0.000 1.119 402 G CA 2.096 47.226 45.100 0.050 0.000 0.751 402 G HN 1.974 nan 8.290 nan 0.000 0.574 403 G N 0.001 108.846 108.800 0.074 0.000 2.650 403 G HA2 -0.101 3.860 3.960 0.002 0.000 0.214 403 G HA3 -0.101 3.860 3.960 0.002 0.000 0.214 403 G C 1.774 176.708 174.900 0.058 0.000 1.136 403 G CA 1.220 46.371 45.100 0.085 0.000 0.789 403 G HN 0.778 nan 8.290 nan 0.000 0.536 404 C N -0.891 118.437 119.300 0.047 0.000 2.539 404 C HA 0.252 4.713 4.460 0.002 0.000 0.271 404 C C 2.166 177.176 174.990 0.034 0.000 1.412 404 C CA -0.060 58.977 59.018 0.031 0.000 1.729 404 C CB -0.795 26.976 27.740 0.053 0.000 1.739 404 C HN 0.466 nan 8.230 nan 0.000 0.570 405 Q N 0.910 120.734 119.800 0.040 0.000 2.331 405 Q HA 0.042 4.383 4.340 0.002 0.000 0.203 405 Q C 0.679 176.693 176.000 0.024 0.000 0.944 405 Q CA 0.229 56.060 55.803 0.046 0.000 0.892 405 Q CB -0.171 28.594 28.738 0.046 0.000 0.983 405 Q HN 0.620 nan 8.270 nan 0.000 0.482 406 N N 1.519 120.214 118.700 -0.008 0.000 2.406 406 N HA -0.050 4.691 4.740 0.002 0.000 0.269 406 N C 0.762 176.183 175.510 -0.148 0.000 1.210 406 N CA 0.373 53.384 53.050 -0.064 0.000 0.966 406 N CB 0.916 39.369 38.487 -0.057 0.000 1.293 406 N HN 0.194 nan 8.380 nan 0.000 0.491 407 T N 1.222 115.723 114.554 -0.088 0.000 2.915 407 T HA -0.172 4.179 4.350 0.002 0.000 0.269 407 T C 1.782 176.356 174.700 -0.211 0.000 1.071 407 T CA 0.518 62.562 62.100 -0.095 0.000 1.132 407 T CB -0.065 68.929 68.868 0.210 0.000 0.878 407 T HN 0.320 nan 8.240 nan 0.000 0.479 408 L N 0.425 121.507 121.223 -0.235 0.000 2.056 408 L HA 0.263 4.604 4.340 0.002 0.000 0.207 408 L C 2.167 178.817 176.870 -0.367 0.000 1.078 408 L CA 1.424 56.084 54.840 -0.300 0.000 0.749 408 L CB -1.446 40.359 42.059 -0.423 0.000 0.901 408 L HN 0.329 nan 8.230 nan 0.000 0.433 409 L N 0.283 121.254 121.223 -0.420 0.000 2.093 409 L HA -0.108 4.233 4.340 0.002 0.000 0.208 409 L C 2.225 178.953 176.870 -0.235 0.000 1.085 409 L CA 1.527 56.205 54.840 -0.271 0.000 0.755 409 L CB -1.145 40.843 42.059 -0.119 0.000 0.904 409 L HN 0.352 nan 8.230 nan 0.000 0.435 410 N N -0.402 118.054 118.700 -0.408 0.000 2.166 410 N HA -0.224 4.517 4.740 0.002 0.000 0.186 410 N C 1.811 176.953 175.510 -0.613 0.000 1.019 410 N CA 1.257 53.911 53.050 -0.660 0.000 0.856 410 N CB -0.186 37.476 38.487 -1.375 0.000 0.993 410 N HN 0.447 nan 8.380 nan 0.000 0.426 411 Q N 0.570 120.094 119.800 -0.460 0.000 2.245 411 Q HA 0.173 4.514 4.340 0.002 0.000 0.201 411 Q C 1.958 177.917 176.000 -0.068 0.000 0.955 411 Q CA 0.595 56.330 55.803 -0.114 0.000 0.870 411 Q CB -0.081 28.685 28.738 0.047 0.000 0.945 411 Q HN 0.335 nan 8.270 nan 0.000 0.461 412 L N -1.026 120.134 121.223 -0.104 0.000 2.109 412 L HA -0.162 4.179 4.340 0.002 0.000 0.207 412 L C 2.203 179.061 176.870 -0.020 0.000 1.086 412 L CA 0.694 55.502 54.840 -0.053 0.000 0.760 412 L CB -0.260 41.762 42.059 -0.062 0.000 0.910 412 L HN 0.340 nan 8.230 nan 0.000 0.437 413 C N -0.551 118.740 119.300 -0.016 0.000 2.429 413 C HA -0.135 4.326 4.460 0.002 0.000 0.277 413 C C 3.090 178.099 174.990 0.032 0.000 1.262 413 C CA 0.720 59.767 59.018 0.049 0.000 1.733 413 C CB -0.987 26.807 27.740 0.090 0.000 2.010 413 C HN 0.622 nan 8.230 nan 0.000 0.483 414 A N 0.971 123.796 122.820 0.007 0.000 1.877 414 A HA -0.200 4.121 4.320 0.002 0.000 0.216 414 A C 1.750 179.351 177.584 0.028 0.000 1.186 414 A CA 2.232 54.287 52.037 0.031 0.000 0.620 414 A CB -0.627 18.412 19.000 0.064 0.000 0.822 414 A HN 0.529 nan 8.150 nan 0.000 0.443 415 D N -0.027 120.383 120.400 0.017 0.000 2.144 415 D HA 0.002 4.643 4.640 0.002 0.000 0.200 415 D C 2.117 178.419 176.300 0.003 0.000 0.978 415 D CA 1.496 55.498 54.000 0.003 0.000 0.833 415 D CB -0.368 40.429 40.800 -0.005 0.000 0.961 415 D HN 0.437 nan 8.370 nan 0.000 0.470 416 A N -0.238 122.592 122.820 0.017 0.000 1.970 416 A HA -0.079 4.242 4.320 0.002 0.000 0.216 416 A C 2.238 179.847 177.584 0.041 0.000 1.170 416 A CA 0.713 52.767 52.037 0.028 0.000 0.645 416 A CB -0.455 18.569 19.000 0.039 0.000 0.816 416 A HN 0.331 nan 8.150 nan 0.000 0.447 417 C N -1.494 117.838 119.300 0.053 0.000 2.563 417 C HA 0.410 4.871 4.460 0.002 0.000 0.268 417 C C 2.032 177.058 174.990 0.060 0.000 1.365 417 C CA 0.171 59.232 59.018 0.071 0.000 1.754 417 C CB -0.907 26.878 27.740 0.075 0.000 1.932 417 C HN 0.986 nan 8.230 nan 0.000 0.536 418 G N 0.810 109.632 108.800 0.037 0.000 2.203 418 G HA2 -0.270 3.691 3.960 0.002 0.000 0.263 418 G HA3 -0.270 3.691 3.960 0.002 0.000 0.263 418 G C -0.316 174.608 174.900 0.040 0.000 1.012 418 G CA 0.618 45.735 45.100 0.029 0.000 0.749 418 G HN 0.480 nan 8.290 nan 0.000 0.512 419 I N -0.588 120.010 120.570 0.046 0.000 2.646 419 I HA 0.582 4.753 4.170 0.002 0.000 0.299 419 I C 0.631 176.771 176.117 0.038 0.000 1.036 419 I CA -2.179 59.151 61.300 0.049 0.000 1.074 419 I CB 1.623 39.661 38.000 0.065 0.000 1.258 419 I HN 0.222 nan 8.210 nan 0.000 0.430 420 R N 5.569 126.088 120.500 0.031 0.000 2.537 420 R HA 0.446 4.787 4.340 0.002 0.000 0.280 420 R C -1.658 174.646 176.300 0.007 0.000 1.058 420 R CA -0.118 55.999 56.100 0.027 0.000 1.057 420 R CB 0.582 30.890 30.300 0.014 0.000 0.973 420 R HN 0.495 nan 8.270 nan 0.000 0.438 421 V N 6.528 126.471 119.914 0.049 0.000 2.448 421 V HA 0.349 4.470 4.120 0.002 0.000 0.295 421 V C -0.461 175.687 176.094 0.090 0.000 1.025 421 V CA -0.786 61.537 62.300 0.038 0.000 0.859 421 V CB 1.666 33.523 31.823 0.056 0.000 0.988 421 V HN 0.628 nan 8.190 nan 0.000 0.431 422 I N 4.482 125.035 120.570 -0.028 0.000 2.355 422 I HA 0.659 4.830 4.170 0.002 0.000 0.288 422 I C 0.504 176.681 176.117 0.101 0.000 0.999 422 I CA -0.069 61.248 61.300 0.027 0.000 1.163 422 I CB 1.700 39.654 38.000 -0.078 0.000 1.316 422 I HN 0.661 nan 8.210 nan 0.000 0.454 423 A N 4.790 127.726 122.820 0.192 0.000 2.301 423 A HA 0.922 5.243 4.320 0.002 0.000 0.312 423 A C 0.373 178.041 177.584 0.139 0.000 1.182 423 A CA 0.199 52.338 52.037 0.170 0.000 0.826 423 A CB 0.418 19.565 19.000 0.244 0.000 1.134 423 A HN 1.152 nan 8.150 nan 0.000 0.501 424 G N 2.182 111.051 108.800 0.114 0.000 2.484 424 G HA2 0.216 4.177 3.960 0.002 0.000 0.685 424 G HA3 0.216 4.177 3.960 0.002 0.000 0.685 424 G C -3.377 171.572 174.900 0.082 0.000 1.294 424 G CA -0.393 44.760 45.100 0.089 0.000 0.879 424 G HN 0.741 nan 8.290 nan 0.000 0.646 425 P HA 0.472 nan 4.420 nan 0.000 0.280 425 P C 0.986 178.314 177.300 0.047 0.000 1.272 425 P CA -0.375 62.752 63.100 0.045 0.000 0.819 425 P CB 1.759 33.476 31.700 0.029 0.000 1.122 426 V N 0.050 119.991 119.914 0.044 0.000 2.591 426 V HA -0.082 4.039 4.120 0.002 0.000 0.249 426 V C 1.446 177.560 176.094 0.033 0.000 1.053 426 V CA 1.795 64.119 62.300 0.041 0.000 1.068 426 V CB -1.134 30.712 31.823 0.039 0.000 0.689 426 V HN 0.541 nan 8.190 nan 0.000 0.462 427 E N 0.051 120.271 120.200 0.033 0.000 2.368 427 E HA 0.419 4.770 4.350 0.002 0.000 0.283 427 E C 1.354 177.976 176.600 0.035 0.000 1.476 427 E CA 0.383 56.800 56.400 0.029 0.000 1.786 427 E CB 0.138 29.857 29.700 0.032 0.000 1.518 427 E HN 0.438 nan 8.360 nan 0.000 0.456 428 A N -0.125 122.713 122.820 0.030 0.000 1.865 428 A HA -0.212 4.109 4.320 0.002 0.000 0.217 428 A C 2.221 179.817 177.584 0.020 0.000 1.191 428 A CA 1.884 53.939 52.037 0.030 0.000 0.623 428 A CB -0.372 18.637 19.000 0.015 0.000 0.826 428 A HN 0.386 nan 8.150 nan 0.000 0.444 429 S N -0.557 115.144 115.700 0.001 0.000 2.359 429 S HA -0.140 4.331 4.470 0.002 0.000 0.224 429 S C 2.059 176.652 174.600 -0.012 0.000 1.035 429 S CA 1.896 60.087 58.200 -0.015 0.000 1.018 429 S CB -0.564 62.625 63.200 -0.019 0.000 0.876 429 S HN 0.713 nan 8.310 nan 0.000 0.448 430 T N 2.556 117.109 114.554 -0.001 0.000 2.821 430 T HA 0.097 4.448 4.350 0.002 0.000 0.267 430 T C 1.746 176.457 174.700 0.018 0.000 1.046 430 T CA 0.776 62.875 62.100 -0.001 0.000 1.139 430 T CB -0.311 68.559 68.868 0.003 0.000 0.871 430 T HN 0.229 nan 8.240 nan 0.000 0.454 431 L N 0.608 121.871 121.223 0.066 0.000 2.056 431 L HA 0.014 4.355 4.340 0.002 0.000 0.207 431 L C 2.991 179.937 176.870 0.126 0.000 1.078 431 L CA 1.295 56.234 54.840 0.165 0.000 0.749 431 L CB -0.888 41.305 42.059 0.223 0.000 0.901 431 L HN 0.352 nan 8.230 nan 0.000 0.433 432 G N -0.246 108.594 108.800 0.066 0.000 2.422 432 G HA2 -0.312 3.649 3.960 0.002 0.000 0.218 432 G HA3 -0.312 3.649 3.960 0.002 0.000 0.218 432 G C 1.435 176.227 174.900 -0.180 0.000 1.146 432 G CA 0.693 45.765 45.100 -0.047 0.000 0.769 432 G HN 0.314 nan 8.290 nan 0.000 0.547 433 N N 1.111 119.742 118.700 -0.115 0.000 2.043 433 N HA -0.118 4.623 4.740 0.002 0.000 0.193 433 N C 2.315 177.722 175.510 -0.172 0.000 1.037 433 N CA 1.455 54.434 53.050 -0.119 0.000 0.851 433 N CB -0.324 38.118 38.487 -0.075 0.000 1.027 433 N HN 0.378 nan 8.380 nan 0.000 0.422 434 I N 0.706 121.174 120.570 -0.169 0.000 2.226 434 I HA -0.165 4.006 4.170 0.002 0.000 0.245 434 I C 2.531 178.406 176.117 -0.404 0.000 1.100 434 I CA 1.257 62.440 61.300 -0.195 0.000 1.374 434 I CB -0.733 37.217 38.000 -0.085 0.000 1.057 434 I HN 0.203 nan 8.210 nan 0.000 0.413 435 G N 1.543 109.862 108.800 -0.803 0.000 2.476 435 G HA2 -0.246 3.715 3.960 0.002 0.000 0.218 435 G HA3 -0.246 3.715 3.960 0.002 0.000 0.218 435 G C 1.588 176.078 174.900 -0.683 0.000 1.164 435 G CA 0.773 45.012 45.100 -1.435 0.000 0.768 435 G HN 0.228 nan 8.290 nan 0.000 0.560 436 I N 0.804 121.107 120.570 -0.445 0.000 2.286 436 I HA -0.153 4.018 4.170 0.002 0.000 0.248 436 I C 2.826 178.826 176.117 -0.196 0.000 1.115 436 I CA 1.062 62.210 61.300 -0.253 0.000 1.392 436 I CB -1.234 36.666 38.000 -0.167 0.000 1.065 436 I HN 0.363 nan 8.210 nan 0.000 0.418 437 Q N 0.432 120.115 119.800 -0.194 0.000 2.050 437 Q HA -0.168 4.173 4.340 0.002 0.000 0.202 437 Q C 2.439 178.360 176.000 -0.131 0.000 0.980 437 Q CA 1.290 57.013 55.803 -0.132 0.000 0.840 437 Q CB -0.175 28.496 28.738 -0.111 0.000 0.898 437 Q HN 0.470 nan 8.270 nan 0.000 0.424 438 L N -0.139 120.970 121.223 -0.189 0.000 2.187 438 L HA -0.196 4.145 4.340 0.002 0.000 0.213 438 L C 2.378 179.168 176.870 -0.132 0.000 1.100 438 L CA 0.884 55.619 54.840 -0.175 0.000 0.765 438 L CB -0.258 41.622 42.059 -0.299 0.000 0.904 438 L HN 0.348 nan 8.230 nan 0.000 0.437 439 M N -1.311 118.202 119.600 -0.146 0.000 2.319 439 M HA -0.126 4.355 4.480 0.002 0.000 0.265 439 M C 2.038 178.301 176.300 -0.062 0.000 1.068 439 M CA 1.452 56.695 55.300 -0.095 0.000 1.118 439 M CB -0.118 32.419 32.600 -0.105 0.000 1.395 439 M HN 0.123 nan 8.290 nan 0.000 0.435 440 T N 0.160 114.675 114.554 -0.066 0.000 3.014 440 T HA 0.033 4.384 4.350 0.002 0.000 0.263 440 T C 1.382 176.067 174.700 -0.026 0.000 1.078 440 T CA 0.635 62.711 62.100 -0.041 0.000 1.135 440 T CB 0.144 68.987 68.868 -0.042 0.000 0.895 440 T HN 0.108 nan 8.240 nan 0.000 0.480 441 L N 1.262 122.467 121.223 -0.030 0.000 2.554 441 L HA 0.216 4.557 4.340 0.002 0.000 0.226 441 L C 0.800 177.670 176.870 -0.001 0.000 1.137 441 L CA 0.823 55.656 54.840 -0.013 0.000 0.863 441 L CB -0.862 41.190 42.059 -0.012 0.000 0.985 441 L HN 0.280 nan 8.230 nan 0.000 0.451 442 D N -1.161 119.234 120.400 -0.007 0.000 3.017 442 D HA -0.200 4.440 4.640 0.002 0.000 0.220 442 D C 1.245 177.563 176.300 0.029 0.000 1.141 442 D CA 0.763 54.767 54.000 0.007 0.000 0.848 442 D CB -0.541 40.265 40.800 0.011 0.000 1.102 442 D HN 0.284 nan 8.370 nan 0.000 0.427 443 E N -0.619 119.599 120.200 0.030 0.000 2.276 443 E HA 0.220 4.571 4.350 0.002 0.000 0.193 443 E C 0.849 177.496 176.600 0.078 0.000 0.983 443 E CA 0.583 57.039 56.400 0.093 0.000 0.861 443 E CB 0.458 30.233 29.700 0.125 0.000 0.817 443 E HN 0.489 nan 8.360 nan 0.000 0.485 444 L N 1.071 122.295 121.223 0.002 0.000 2.388 444 L HA 0.346 4.687 4.340 0.002 0.000 0.264 444 L C 0.980 177.855 176.870 0.009 0.000 0.998 444 L CA -0.650 54.197 54.840 0.013 0.000 0.817 444 L CB 1.861 43.910 42.059 -0.018 0.000 1.338 444 L HN -0.185 nan 8.230 nan 0.000 0.414 445 N N 1.197 119.912 118.700 0.024 0.000 2.376 445 N HA -0.002 4.739 4.740 0.002 0.000 0.177 445 N C -0.332 175.180 175.510 0.005 0.000 1.024 445 N CA 0.546 53.604 53.050 0.014 0.000 0.893 445 N CB 0.060 38.559 38.487 0.020 0.000 0.980 445 N HN 0.728 nan 8.380 nan 0.000 0.439 446 N N -2.104 116.606 118.700 0.017 0.000 3.339 446 N HA 0.101 4.842 4.740 0.002 0.000 0.275 446 N C 0.370 175.907 175.510 0.044 0.000 1.514 446 N CA -0.654 52.403 53.050 0.012 0.000 0.879 446 N CB 0.886 39.378 38.487 0.009 0.000 1.557 446 N HN -0.332 nan 8.380 nan 0.000 0.524 447 V N 0.281 120.218 119.914 0.039 0.000 2.261 447 V HA -0.209 3.912 4.120 0.002 0.000 0.246 447 V C 1.262 177.417 176.094 0.102 0.000 1.047 447 V CA 2.255 64.605 62.300 0.082 0.000 1.015 447 V CB -0.799 31.050 31.823 0.045 0.000 0.642 447 V HN 0.678 nan 8.190 nan 0.000 0.446 448 D N -0.128 120.306 120.400 0.056 0.000 2.158 448 D HA -0.211 4.430 4.640 0.002 0.000 0.197 448 D C 1.940 178.264 176.300 0.041 0.000 0.995 448 D CA 1.698 55.722 54.000 0.039 0.000 0.846 448 D CB -0.345 40.473 40.800 0.031 0.000 0.941 448 D HN 0.468 nan 8.370 nan 0.000 0.456 449 D N -0.370 120.066 120.400 0.059 0.000 2.097 449 D HA -0.169 4.472 4.640 0.002 0.000 0.195 449 D C 1.878 178.228 176.300 0.083 0.000 0.989 449 D CA 0.488 54.526 54.000 0.063 0.000 0.827 449 D CB -0.324 40.516 40.800 0.067 0.000 0.966 449 D HN 0.119 nan 8.370 nan 0.000 0.456 450 F N 1.475 121.401 119.950 -0.040 0.000 2.146 450 F HA 0.008 4.536 4.527 0.002 0.000 0.298 450 F C 2.363 178.142 175.800 -0.035 0.000 1.096 450 F CA 1.299 59.264 58.000 -0.059 0.000 1.275 450 F CB -0.274 38.677 39.000 -0.082 0.000 1.008 450 F HN -0.151 nan 8.300 nan 0.000 0.480 451 R N -0.173 120.243 120.500 -0.141 0.000 2.127 451 R HA -0.206 4.135 4.340 0.002 0.000 0.238 451 R C 2.366 178.547 176.300 -0.198 0.000 1.134 451 R CA 1.421 57.388 56.100 -0.222 0.000 0.975 451 R CB -0.572 29.679 30.300 -0.081 0.000 0.865 451 R HN 0.386 nan 8.270 nan 0.000 0.447 452 Q N 0.839 120.570 119.800 -0.114 0.000 2.079 452 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 452 Q C 2.094 178.038 176.000 -0.093 0.000 0.974 452 Q CA 1.458 57.220 55.803 -0.068 0.000 0.840 452 Q CB 0.036 28.764 28.738 -0.017 0.000 0.898 452 Q HN 0.208 nan 8.270 nan 0.000 0.430 453 V N 0.429 120.263 119.914 -0.133 0.000 2.255 453 V HA -0.276 3.845 4.120 0.002 0.000 0.247 453 V C 2.640 178.625 176.094 -0.181 0.000 1.051 453 V CA 1.779 64.014 62.300 -0.109 0.000 1.018 453 V CB -0.821 30.938 31.823 -0.106 0.000 0.641 453 V HN 0.149 nan 8.190 nan 0.000 0.445 454 V N 1.126 120.813 119.914 -0.378 0.000 2.287 454 V HA -0.266 3.855 4.120 0.002 0.000 0.248 454 V C 2.720 178.727 176.094 -0.144 0.000 1.053 454 V CA 2.417 64.528 62.300 -0.316 0.000 1.027 454 V CB -1.041 30.509 31.823 -0.454 0.000 0.646 454 V HN 0.787 nan 8.190 nan 0.000 0.447 455 S N 0.644 116.274 115.700 -0.116 0.000 2.419 455 S HA -0.220 4.251 4.470 0.002 0.000 0.235 455 S C 1.864 176.449 174.600 -0.026 0.000 1.019 455 S CA 1.901 60.075 58.200 -0.044 0.000 0.982 455 S CB -0.706 62.481 63.200 -0.023 0.000 0.789 455 S HN 0.800 nan 8.310 nan 0.000 0.490 456 T N -2.851 111.682 114.554 -0.034 0.000 3.023 456 T HA 0.143 4.494 4.350 0.002 0.000 0.249 456 T C 1.748 176.442 174.700 -0.010 0.000 1.050 456 T CA 0.793 62.885 62.100 -0.013 0.000 1.088 456 T CB -0.619 68.247 68.868 -0.004 0.000 0.946 456 T HN 0.307 nan 8.240 nan 0.000 0.480 457 T N 2.514 117.056 114.554 -0.020 0.000 2.770 457 T HA 0.428 4.779 4.350 0.002 0.000 0.258 457 T C 1.106 175.805 174.700 -0.002 0.000 1.039 457 T CA 0.829 62.927 62.100 -0.003 0.000 1.143 457 T CB -0.544 68.323 68.868 -0.001 0.000 0.866 457 T HN 0.663 nan 8.240 nan 0.000 0.428 458 A N 2.190 125.000 122.820 -0.016 0.000 2.363 458 A HA 0.488 4.809 4.320 0.002 0.000 0.270 458 A C 0.087 177.675 177.584 0.007 0.000 1.121 458 A CA -0.517 51.519 52.037 -0.001 0.000 0.800 458 A CB -0.043 18.954 19.000 -0.006 0.000 1.052 458 A HN 0.323 nan 8.150 nan 0.000 0.493 459 N N 2.417 121.125 118.700 0.014 0.000 2.402 459 N HA 0.283 5.024 4.740 0.002 0.000 0.259 459 N C -0.680 174.844 175.510 0.023 0.000 1.167 459 N CA 0.164 53.222 53.050 0.013 0.000 0.949 459 N CB -0.413 38.080 38.487 0.011 0.000 1.212 459 N HN 0.545 nan 8.380 nan 0.000 0.493 460 L N 2.088 123.325 121.223 0.024 0.000 2.395 460 L HA 0.376 4.717 4.340 0.002 0.000 0.269 460 L C 0.461 177.346 176.870 0.026 0.000 1.133 460 L CA -0.406 54.460 54.840 0.044 0.000 0.812 460 L CB 1.202 43.294 42.059 0.055 0.000 1.125 460 L HN 0.367 nan 8.230 nan 0.000 0.452 461 T N 0.546 115.130 114.554 0.051 0.000 2.786 461 T HA 0.289 4.640 4.350 0.002 0.000 0.283 461 T C -0.150 174.537 174.700 -0.023 0.000 0.992 461 T CA -0.508 61.578 62.100 -0.023 0.000 0.954 461 T CB 1.269 70.138 68.868 0.003 0.000 0.934 461 T HN 0.489 nan 8.240 nan 0.000 0.440 462 T N 3.966 118.441 114.554 -0.133 0.000 2.817 462 T HA 0.496 4.847 4.350 0.002 0.000 0.293 462 T C -0.585 173.976 174.700 -0.233 0.000 0.964 462 T CA -0.167 61.885 62.100 -0.080 0.000 1.085 462 T CB 0.029 68.858 68.868 -0.065 0.000 0.921 462 T HN 0.342 nan 8.240 nan 0.000 0.502 463 F N 1.878 121.814 119.950 -0.023 0.000 2.427 463 F HA 0.344 4.872 4.527 0.002 0.000 0.348 463 F C 0.964 176.752 175.800 -0.020 0.000 1.125 463 F CA -0.837 57.151 58.000 -0.020 0.000 0.989 463 F CB 1.575 40.564 39.000 -0.018 0.000 1.165 463 F HN 0.395 nan 8.300 nan 0.000 0.442 464 T N 5.463 120.080 114.554 0.105 0.000 2.882 464 T HA 0.299 4.650 4.350 0.002 0.000 0.287 464 T C -2.451 172.289 174.700 0.068 0.000 0.992 464 T CA -1.342 60.796 62.100 0.063 0.000 1.076 464 T CB 1.009 69.888 68.868 0.019 0.000 0.961 464 T HN 0.232 nan 8.240 nan 0.000 0.490 465 P HA 0.125 nan 4.420 nan 0.000 0.268 465 P C -0.673 176.635 177.300 0.013 0.000 1.205 465 P CA -0.343 62.775 63.100 0.030 0.000 0.771 465 P CB 0.487 32.200 31.700 0.021 0.000 0.858 466 N N 3.906 122.607 118.700 0.001 0.000 2.569 466 N HA 0.181 4.922 4.740 0.002 0.000 0.254 466 N C -1.734 173.740 175.510 -0.060 0.000 1.004 466 N CA -2.716 50.323 53.050 -0.018 0.000 0.904 466 N CB 0.926 39.411 38.487 -0.004 0.000 1.165 466 N HN 0.145 nan 8.380 nan 0.000 0.513 467 P HA -0.024 nan 4.420 nan 0.000 0.228 467 P C -0.194 176.953 177.300 -0.254 0.000 1.151 467 P CA 0.872 63.892 63.100 -0.133 0.000 0.770 467 P CB 0.559 32.209 31.700 -0.083 0.000 0.786 468 D N -0.125 120.171 120.400 -0.174 0.000 2.342 468 D HA 0.035 4.675 4.640 0.002 0.000 0.221 468 D C 0.727 176.964 176.300 -0.105 0.000 1.101 468 D CA 0.246 54.150 54.000 -0.160 0.000 0.837 468 D CB 0.295 41.096 40.800 0.002 0.000 0.938 468 D HN 0.249 nan 8.370 nan 0.000 0.508 469 S N -0.172 115.440 115.700 -0.145 0.000 2.601 469 S HA 0.139 4.610 4.470 0.002 0.000 0.271 469 S C 1.319 175.947 174.600 0.046 0.000 1.305 469 S CA -0.530 57.654 58.200 -0.027 0.000 1.022 469 S CB 1.929 65.113 63.200 -0.027 0.000 0.940 469 S HN 0.020 nan 8.310 nan 0.000 0.525 470 E N 1.442 121.725 120.200 0.140 0.000 2.058 470 E HA -0.160 4.191 4.350 0.002 0.000 0.194 470 E C 1.755 178.449 176.600 0.157 0.000 0.997 470 E CA 1.346 57.867 56.400 0.202 0.000 0.801 470 E CB -0.337 29.421 29.700 0.097 0.000 0.746 470 E HN 0.776 nan 8.360 nan 0.000 0.450 471 I N 0.852 121.466 120.570 0.073 0.000 2.361 471 I HA -0.253 3.918 4.170 0.002 0.000 0.251 471 I C 2.285 178.452 176.117 0.084 0.000 1.133 471 I CA 0.933 62.274 61.300 0.070 0.000 1.413 471 I CB -0.027 37.981 38.000 0.014 0.000 1.073 471 I HN 0.082 nan 8.210 nan 0.000 0.424 472 A N 0.223 123.044 122.820 0.002 0.000 1.873 472 A HA -0.249 4.072 4.320 0.002 0.000 0.215 472 A C 2.165 179.711 177.584 -0.064 0.000 1.186 472 A CA 1.613 53.608 52.037 -0.071 0.000 0.616 472 A CB -1.021 17.883 19.000 -0.160 0.000 0.823 472 A HN 0.529 nan 8.150 nan 0.000 0.442 473 H N -2.138 116.944 119.070 0.019 0.000 2.289 473 H HA -0.213 4.344 4.556 0.002 0.000 0.296 473 H C 2.014 177.338 175.328 -0.007 0.000 1.091 473 H CA 2.130 58.181 56.048 0.006 0.000 1.274 473 H CB -0.803 28.973 29.762 0.022 0.000 1.364 473 H HN 0.699 nan 8.280 nan 0.000 0.490 474 Y N 1.646 121.985 120.300 0.065 0.000 2.040 474 Y HA -0.303 4.248 4.550 0.001 0.000 0.275 474 Y C 2.701 178.546 175.900 -0.093 0.000 1.171 474 Y CA 1.924 60.018 58.100 -0.011 0.000 1.123 474 Y CB -0.585 37.864 38.460 -0.017 0.000 0.963 474 Y HN -0.105 nan 8.280 nan 0.000 0.493 475 V N 0.590 120.435 119.914 -0.116 0.000 2.252 475 V HA -0.405 3.716 4.120 0.002 0.000 0.249 475 V C 2.696 178.443 176.094 -0.578 0.000 1.056 475 V CA 2.018 64.064 62.300 -0.423 0.000 1.022 475 V CB -1.794 29.858 31.823 -0.285 0.000 0.641 475 V HN 0.625 nan 8.190 nan 0.000 0.445 476 A N 0.935 123.588 122.820 -0.279 0.000 1.892 476 A HA -0.222 4.099 4.320 0.002 0.000 0.218 476 A C 2.127 179.638 177.584 -0.122 0.000 1.188 476 A CA 2.470 54.410 52.037 -0.162 0.000 0.631 476 A CB -0.673 18.289 19.000 -0.063 0.000 0.822 476 A HN 0.687 nan 8.150 nan 0.000 0.447 477 L N -0.730 120.410 121.223 -0.140 0.000 2.313 477 L HA 0.151 4.492 4.340 0.002 0.000 0.214 477 L C 1.702 178.492 176.870 -0.133 0.000 1.119 477 L CA 1.514 56.287 54.840 -0.112 0.000 0.809 477 L CB -0.746 41.253 42.059 -0.099 0.000 0.933 477 L HN 0.503 nan 8.230 nan 0.000 0.449 478 I N -3.512 116.924 120.570 -0.222 0.000 3.806 478 I HA 0.240 4.411 4.170 0.002 0.000 0.321 478 I C 0.428 176.697 176.117 0.255 0.000 1.315 478 I CA 0.121 61.360 61.300 -0.101 0.000 1.148 478 I CB -0.619 37.220 38.000 -0.267 0.000 1.028 478 I HN 0.106 nan 8.210 nan 0.000 0.415 479 H N 1.248 120.245 119.070 -0.122 0.000 2.665 479 H HA 0.693 5.250 4.556 0.002 0.000 0.248 479 H C 0.337 175.626 175.328 -0.064 0.000 1.175 479 H CA -0.072 55.922 56.048 -0.090 0.000 0.952 479 H CB 0.435 30.142 29.762 -0.091 0.000 1.883 479 H HN 0.602 nan 8.280 nan 0.000 0.623 480 S N 0.000 115.731 115.700 0.052 0.000 2.498 480 S HA 0.000 4.471 4.470 0.002 0.000 0.327 480 S CA 0.000 nan 58.200 nan 0.000 1.107 480 S CB 0.000 nan 63.200 nan 0.000 0.593 480 S HN 0.000 nan 8.310 nan 0.000 0.517