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 2qfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESLTLQPIA RVDGTINLPG SKSVSNRALL LAALAHGKTV LTNLLDSDDV DATA SEQUENCE RHMLNALTAL GVSYTLSADR TRCEIIGNGG PLHAEGALEL FLGNAGTAMR DATA SEQUENCE LLAAALCLGS NDIVLTGEPR MKERPIGHLV DALRLGGAKI TYLEQENYPP DATA SEQUENCE LRLQGGFTGG NVDVDGSVSS QFLTALLMTA PLAPEDTVIR IKGDLVSKPY DATA SEQUENCE IDITLNLMKT FGVEIENQHY QQFVVKGGQS YQSPGTYLVE GDASSASYFL DATA SEQUENCE AAAAIKGGTV KVTGIGRNSM QGDIRFADVL EKMGATICWG DDYISCTRGE DATA SEQUENCE LNAIDMDMNH IPDAAMTIAT AALFAKGTTT LRNIYNWRVK ETDRLFAMAT DATA SEQUENCE ELRKVGAEVE EGHDYIRITP PEKLNFAEIA TYNDHRMAMC FSLVALSDTP DATA SEQUENCE VTILDPKCTA KTFPDYFEQL ARISQAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 2 E N 2.313 122.501 120.200 -0.021 0.000 2.390 2 E HA 0.728 5.077 4.350 -0.001 0.000 0.261 2 E C -0.961 175.618 176.600 -0.035 0.000 1.076 2 E CA 0.214 56.600 56.400 -0.024 0.000 0.905 2 E CB 0.845 30.534 29.700 -0.018 0.000 0.984 2 E HN 0.791 nan 8.360 nan 0.000 0.427 3 S N 3.376 119.049 115.700 -0.045 0.000 2.588 3 S HA 0.539 5.008 4.470 -0.001 0.000 0.269 3 S C -1.280 173.265 174.600 -0.091 0.000 1.157 3 S CA -1.088 57.076 58.200 -0.061 0.000 0.824 3 S CB 1.102 64.280 63.200 -0.035 0.000 1.126 3 S HN 0.552 nan 8.310 nan 0.000 0.464 4 L N 0.943 122.084 121.223 -0.136 0.000 2.408 4 L HA 0.804 5.143 4.340 -0.001 0.000 0.268 4 L C -1.419 175.375 176.870 -0.127 0.000 0.986 4 L CA -0.238 54.489 54.840 -0.189 0.000 0.820 4 L CB 2.243 44.056 42.059 -0.409 0.000 1.303 4 L HN 0.872 nan 8.230 nan 0.000 0.411 5 T N 5.558 120.070 114.554 -0.070 0.000 2.779 5 T HA 0.507 4.856 4.350 -0.001 0.000 0.280 5 T C -0.311 174.389 174.700 0.000 0.000 0.987 5 T CA -0.303 61.803 62.100 0.010 0.000 0.966 5 T CB 1.101 70.004 68.868 0.058 0.000 0.933 5 T HN 0.406 nan 8.240 nan 0.000 0.442 6 L N 3.781 125.027 121.223 0.038 0.000 2.275 6 L HA 0.404 4.744 4.340 -0.001 0.000 0.288 6 L C 0.683 177.603 176.870 0.084 0.000 1.046 6 L CA -0.768 54.106 54.840 0.057 0.000 0.805 6 L CB 1.181 43.300 42.059 0.101 0.000 1.193 6 L HN 0.514 nan 8.230 nan 0.000 0.426 7 Q N 3.742 123.581 119.800 0.064 0.000 2.312 7 Q HA 0.276 4.616 4.340 -0.001 0.000 0.236 7 Q C -2.186 173.858 176.000 0.074 0.000 0.965 7 Q CA -1.802 54.040 55.803 0.065 0.000 0.894 7 Q CB 0.591 29.354 28.738 0.041 0.000 1.225 7 Q HN 0.341 nan 8.270 nan 0.000 0.478 8 P HA -0.062 nan 4.420 nan 0.000 0.264 8 P C -0.984 176.349 177.300 0.055 0.000 1.183 8 P CA 0.816 63.962 63.100 0.076 0.000 0.763 8 P CB 0.344 32.087 31.700 0.071 0.000 0.807 9 I N 2.236 122.836 120.570 0.051 0.000 2.330 9 I HA 0.250 4.419 4.170 -0.001 0.000 0.289 9 I C 1.244 177.372 176.117 0.018 0.000 1.001 9 I CA -0.392 60.927 61.300 0.031 0.000 1.193 9 I CB 1.651 39.669 38.000 0.029 0.000 1.345 9 I HN 0.360 nan 8.210 nan 0.000 0.461 10 A N 6.551 129.379 122.820 0.014 0.000 1.968 10 A HA 0.075 4.395 4.320 -0.001 0.000 0.217 10 A C 1.139 178.721 177.584 -0.003 0.000 1.169 10 A CA 1.111 53.153 52.037 0.009 0.000 0.638 10 A CB 0.113 19.119 19.000 0.010 0.000 0.812 10 A HN 0.754 nan 8.150 nan 0.000 0.446 11 R N -1.532 118.964 120.500 -0.007 0.000 2.664 11 R HA 0.449 4.789 4.340 -0.001 0.000 0.266 11 R C -1.988 174.305 176.300 -0.012 0.000 1.046 11 R CA -0.168 55.924 56.100 -0.014 0.000 0.885 11 R CB 1.663 31.956 30.300 -0.011 0.000 1.254 11 R HN 0.302 nan 8.270 nan 0.000 0.465 12 V N -0.373 119.532 119.914 -0.015 0.000 2.769 12 V HA 0.779 4.899 4.120 -0.001 0.000 0.312 12 V C -0.882 175.205 176.094 -0.011 0.000 1.061 12 V CA -0.499 61.798 62.300 -0.006 0.000 0.931 12 V CB 1.925 33.756 31.823 0.013 0.000 1.010 12 V HN 0.848 nan 8.190 nan 0.000 0.433 13 D N 0.917 121.306 120.400 -0.018 0.000 2.747 13 D HA 0.575 5.214 4.640 -0.001 0.000 0.218 13 D C -0.363 175.912 176.300 -0.041 0.000 1.230 13 D CA 0.731 54.715 54.000 -0.027 0.000 0.774 13 D CB 2.111 42.895 40.800 -0.027 0.000 1.667 13 D HN 1.450 nan 8.370 nan 0.000 0.499 14 G N 0.987 109.755 108.800 -0.052 0.000 2.350 14 G HA2 0.263 4.222 3.960 -0.001 0.000 0.282 14 G HA3 0.263 4.222 3.960 -0.001 0.000 0.282 14 G C -1.488 173.359 174.900 -0.087 0.000 1.314 14 G CA -0.434 44.623 45.100 -0.071 0.000 0.915 14 G HN 0.452 nan 8.290 nan 0.000 0.499 15 T N 0.866 115.358 114.554 -0.103 0.000 2.848 15 T HA 0.644 4.994 4.350 -0.001 0.000 0.285 15 T C -0.595 174.020 174.700 -0.141 0.000 0.995 15 T CA -0.431 61.603 62.100 -0.111 0.000 0.970 15 T CB 1.410 70.219 68.868 -0.099 0.000 0.976 15 T HN 0.535 nan 8.240 nan 0.000 0.441 16 I N 3.522 123.996 120.570 -0.161 0.000 2.436 16 I HA 0.357 4.527 4.170 -0.001 0.000 0.289 16 I C -0.360 175.694 176.117 -0.105 0.000 1.010 16 I CA -0.982 60.191 61.300 -0.212 0.000 1.098 16 I CB 1.816 39.551 38.000 -0.440 0.000 1.266 16 I HN 0.544 nan 8.210 nan 0.000 0.434 17 N N 7.229 125.883 118.700 -0.076 0.000 2.420 17 N HA 0.362 5.102 4.740 -0.001 0.000 0.249 17 N C -0.197 175.295 175.510 -0.029 0.000 1.033 17 N CA -0.401 52.628 53.050 -0.036 0.000 0.944 17 N CB 1.526 39.996 38.487 -0.029 0.000 1.113 17 N HN 0.450 nan 8.380 nan 0.000 0.502 18 L N 3.535 124.747 121.223 -0.018 0.000 2.461 18 L HA 0.208 4.547 4.340 -0.001 0.000 0.272 18 L C -1.447 175.367 176.870 -0.093 0.000 1.197 18 L CA -1.227 53.591 54.840 -0.037 0.000 0.836 18 L CB -0.030 42.022 42.059 -0.012 0.000 1.105 18 L HN 0.260 nan 8.230 nan 0.000 0.477 19 P HA 0.116 nan 4.420 nan 0.000 0.274 19 P C -0.192 177.018 177.300 -0.149 0.000 1.246 19 P CA -0.419 62.556 63.100 -0.208 0.000 0.795 19 P CB 0.543 31.994 31.700 -0.415 0.000 1.006 20 G N 0.311 109.057 108.800 -0.091 0.000 2.594 20 G HA2 0.184 4.143 3.960 -0.001 0.000 0.243 20 G HA3 0.184 4.143 3.960 -0.001 0.000 0.243 20 G C 0.018 174.888 174.900 -0.049 0.000 1.229 20 G CA -0.281 44.788 45.100 -0.052 0.000 0.843 20 G HN 0.540 nan 8.290 nan 0.000 0.578 21 S N 0.045 115.737 115.700 -0.013 0.000 2.516 21 S HA 0.047 4.517 4.470 -0.001 0.000 0.282 21 S C 1.608 176.219 174.600 0.019 0.000 1.286 21 S CA -0.325 57.880 58.200 0.009 0.000 1.066 21 S CB 0.824 64.047 63.200 0.038 0.000 0.884 21 S HN 0.677 nan 8.310 nan 0.000 0.491 22 K N 3.781 124.192 120.400 0.019 0.000 2.057 22 K HA -0.074 4.246 4.320 -0.001 0.000 0.206 22 K C 1.899 178.516 176.600 0.028 0.000 1.050 22 K CA 1.767 58.063 56.287 0.016 0.000 0.935 22 K CB -0.652 31.860 32.500 0.020 0.000 0.715 22 K HN 0.668 nan 8.250 nan 0.000 0.439 23 S N 0.723 116.462 115.700 0.065 0.000 2.356 23 S HA -0.111 4.358 4.470 -0.001 0.000 0.223 23 S C 2.046 176.686 174.600 0.067 0.000 1.032 23 S CA 1.448 59.700 58.200 0.088 0.000 1.005 23 S CB -0.189 63.132 63.200 0.202 0.000 0.867 23 S HN 0.144 nan 8.310 nan 0.000 0.449 24 V N 1.383 121.345 119.914 0.079 0.000 2.379 24 V HA -0.112 4.007 4.120 -0.001 0.000 0.245 24 V C 2.416 178.548 176.094 0.063 0.000 1.044 24 V CA 1.663 64.019 62.300 0.093 0.000 1.036 24 V CB -0.890 31.018 31.823 0.142 0.000 0.664 24 V HN 0.400 nan 8.190 nan 0.000 0.453 25 S N 0.775 116.502 115.700 0.045 0.000 2.359 25 S HA -0.216 4.254 4.470 -0.001 0.000 0.224 25 S C 1.904 176.483 174.600 -0.036 0.000 1.035 25 S CA 1.830 60.039 58.200 0.015 0.000 1.018 25 S CB -0.454 62.745 63.200 -0.001 0.000 0.876 25 S HN 0.590 nan 8.310 nan 0.000 0.448 26 N N 0.801 119.475 118.700 -0.043 0.000 2.270 26 N HA 0.055 4.794 4.740 -0.001 0.000 0.181 26 N C 1.752 177.192 175.510 -0.116 0.000 1.016 26 N CA 0.685 53.689 53.050 -0.076 0.000 0.870 26 N CB -0.181 38.271 38.487 -0.060 0.000 0.979 26 N HN 0.345 nan 8.380 nan 0.000 0.431 27 R N 0.372 120.807 120.500 -0.108 0.000 2.075 27 R HA 0.085 4.425 4.340 -0.001 0.000 0.232 27 R C 2.113 178.233 176.300 -0.300 0.000 1.126 27 R CA 1.270 57.264 56.100 -0.177 0.000 0.963 27 R CB -0.259 29.969 30.300 -0.119 0.000 0.858 27 R HN 0.146 nan 8.270 nan 0.000 0.435 28 A N 1.017 123.701 122.820 -0.227 0.000 1.930 28 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 28 A C 2.133 179.525 177.584 -0.319 0.000 1.175 28 A CA 1.060 52.917 52.037 -0.301 0.000 0.627 28 A CB -0.454 18.507 19.000 -0.066 0.000 0.815 28 A HN 0.171 nan 8.150 nan 0.000 0.443 29 L N -1.150 119.947 121.223 -0.210 0.000 2.056 29 L HA -0.158 4.182 4.340 -0.001 0.000 0.207 29 L C 2.541 179.262 176.870 -0.248 0.000 1.078 29 L CA 1.114 55.834 54.840 -0.199 0.000 0.749 29 L CB -0.435 41.519 42.059 -0.174 0.000 0.901 29 L HN 0.460 nan 8.230 nan 0.000 0.433 30 L N -0.265 120.793 121.223 -0.275 0.000 2.056 30 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 30 L C 2.265 178.889 176.870 -0.410 0.000 1.078 30 L CA 1.698 56.371 54.840 -0.279 0.000 0.749 30 L CB -0.422 41.490 42.059 -0.246 0.000 0.901 30 L HN 0.102 nan 8.230 nan 0.000 0.433 31 L N -0.700 120.118 121.223 -0.676 0.000 2.056 31 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 31 L C 2.659 179.056 176.870 -0.788 0.000 1.078 31 L CA 1.109 55.316 54.840 -1.055 0.000 0.749 31 L CB -0.947 40.007 42.059 -1.841 0.000 0.901 31 L HN 0.357 nan 8.230 nan 0.000 0.433 32 A N 0.103 122.565 122.820 -0.597 0.000 1.933 32 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 32 A C 2.517 180.071 177.584 -0.050 0.000 1.175 32 A CA 1.736 53.732 52.037 -0.067 0.000 0.628 32 A CB -0.623 18.401 19.000 0.040 0.000 0.814 32 A HN 0.406 nan 8.150 nan 0.000 0.444 33 A N -0.506 122.242 122.820 -0.120 0.000 1.930 33 A HA 0.059 4.378 4.320 -0.001 0.000 0.217 33 A C 2.087 179.635 177.584 -0.061 0.000 1.175 33 A CA 1.363 53.360 52.037 -0.066 0.000 0.627 33 A CB -0.459 18.495 19.000 -0.076 0.000 0.815 33 A HN 0.464 nan 8.150 nan 0.000 0.443 34 L N -0.784 120.384 121.223 -0.091 0.000 2.240 34 L HA 0.105 4.444 4.340 -0.001 0.000 0.211 34 L C 1.724 178.623 176.870 0.049 0.000 1.106 34 L CA 0.165 54.992 54.840 -0.022 0.000 0.793 34 L CB -0.510 41.557 42.059 0.013 0.000 0.927 34 L HN 0.398 nan 8.230 nan 0.000 0.446 35 A N -0.849 122.022 122.820 0.085 0.000 2.327 35 A HA 0.231 4.551 4.320 -0.001 0.000 0.255 35 A C -0.686 176.951 177.584 0.089 0.000 1.099 35 A CA -0.166 52.003 52.037 0.219 0.000 0.801 35 A CB -0.071 19.136 19.000 0.345 0.000 1.062 35 A HN 0.247 nan 8.150 nan 0.000 0.496 36 H N -0.852 118.301 119.070 0.139 0.000 2.489 36 H HA 0.556 5.112 4.556 -0.001 0.000 0.322 36 H C 0.816 176.197 175.328 0.089 0.000 1.091 36 H CA 0.973 57.078 56.048 0.096 0.000 1.291 36 H CB 1.117 30.926 29.762 0.078 0.000 1.436 36 H HN 1.377 nan 8.280 nan 0.000 0.480 37 G N 1.643 110.539 108.800 0.160 0.000 2.592 37 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.684 37 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.684 37 G C -0.977 173.980 174.900 0.095 0.000 1.291 37 G CA -0.826 44.343 45.100 0.116 0.000 0.891 37 G HN 0.715 nan 8.290 nan 0.000 0.544 38 K N 0.030 120.477 120.400 0.078 0.000 2.211 38 K HA 0.658 4.977 4.320 -0.001 0.000 0.275 38 K C -0.293 176.353 176.600 0.076 0.000 1.024 38 K CA -0.308 56.024 56.287 0.075 0.000 0.887 38 K CB 0.862 33.400 32.500 0.062 0.000 1.084 38 K HN 0.548 nan 8.250 nan 0.000 0.463 39 T N 2.972 117.583 114.554 0.094 0.000 2.794 39 T HA 0.299 4.649 4.350 -0.001 0.000 0.280 39 T C -0.899 173.858 174.700 0.095 0.000 0.987 39 T CA -0.625 61.534 62.100 0.098 0.000 0.993 39 T CB 1.419 70.388 68.868 0.169 0.000 0.939 39 T HN 0.294 nan 8.240 nan 0.000 0.449 40 V N 5.223 125.189 119.914 0.088 0.000 2.334 40 V HA 0.397 4.516 4.120 -0.001 0.000 0.281 40 V C -0.205 175.957 176.094 0.113 0.000 1.016 40 V CA -0.723 61.628 62.300 0.085 0.000 0.832 40 V CB 0.912 32.773 31.823 0.064 0.000 0.999 40 V HN 0.713 nan 8.190 nan 0.000 0.439 41 L N 5.468 126.760 121.223 0.115 0.000 2.289 41 L HA 0.678 5.017 4.340 -0.001 0.000 0.285 41 L C 0.513 177.436 176.870 0.087 0.000 1.049 41 L CA -0.181 54.747 54.840 0.148 0.000 0.804 41 L CB 1.898 44.041 42.059 0.141 0.000 1.195 41 L HN 0.748 nan 8.230 nan 0.000 0.428 42 T N -1.294 113.300 114.554 0.067 0.000 2.924 42 T HA 0.297 4.647 4.350 -0.001 0.000 0.291 42 T C 0.393 175.099 174.700 0.010 0.000 1.045 42 T CA -0.741 61.374 62.100 0.026 0.000 1.015 42 T CB 1.755 70.627 68.868 0.006 0.000 1.103 42 T HN 0.779 nan 8.240 nan 0.000 0.496 43 N N -0.396 118.305 118.700 0.002 0.000 2.741 43 N HA -0.162 4.577 4.740 -0.001 0.000 0.250 43 N C -0.380 175.131 175.510 0.001 0.000 1.115 43 N CA 0.003 53.049 53.050 -0.008 0.000 0.724 43 N CB -0.837 37.635 38.487 -0.024 0.000 1.090 43 N HN 0.713 nan 8.380 nan 0.000 0.558 44 L N 1.574 122.805 121.223 0.013 0.000 2.485 44 L HA 0.239 4.578 4.340 -0.001 0.000 0.275 44 L C 0.299 177.164 176.870 -0.007 0.000 1.207 44 L CA 0.083 54.929 54.840 0.011 0.000 0.855 44 L CB 0.503 42.565 42.059 0.005 0.000 1.114 44 L HN 0.214 nan 8.230 nan 0.000 0.485 45 L N 4.201 125.415 121.223 -0.015 0.000 2.367 45 L HA 0.267 4.606 4.340 -0.001 0.000 0.275 45 L C -0.611 176.246 176.870 -0.022 0.000 1.129 45 L CA 0.246 55.070 54.840 -0.027 0.000 0.839 45 L CB 0.578 42.617 42.059 -0.033 0.000 1.133 45 L HN 0.723 nan 8.230 nan 0.000 0.453 46 D N 3.424 123.817 120.400 -0.012 0.000 2.412 46 D HA 0.533 5.173 4.640 -0.001 0.000 0.224 46 D C -0.881 175.421 176.300 0.004 0.000 1.093 46 D CA 0.147 54.144 54.000 -0.005 0.000 0.850 46 D CB 0.666 41.472 40.800 0.011 0.000 1.046 46 D HN 0.706 nan 8.370 nan 0.000 0.507 47 S N 2.153 117.843 115.700 -0.017 0.000 2.643 47 S HA 0.316 4.786 4.470 -0.001 0.000 0.270 47 S C 0.378 174.941 174.600 -0.062 0.000 1.166 47 S CA -0.795 57.398 58.200 -0.012 0.000 0.815 47 S CB 1.170 64.371 63.200 0.001 0.000 1.139 47 S HN 0.100 nan 8.310 nan 0.000 0.472 48 D N 1.092 121.451 120.400 -0.068 0.000 2.104 48 D HA -0.077 4.563 4.640 -0.001 0.000 0.194 48 D C 1.053 177.257 176.300 -0.161 0.000 0.994 48 D CA 1.678 55.589 54.000 -0.147 0.000 0.830 48 D CB -0.457 40.318 40.800 -0.043 0.000 0.959 48 D HN 0.606 nan 8.370 nan 0.000 0.452 49 D N -0.116 120.259 120.400 -0.043 0.000 2.178 49 D HA -0.087 4.553 4.640 -0.001 0.000 0.201 49 D C 2.202 178.494 176.300 -0.014 0.000 0.980 49 D CA 0.333 54.343 54.000 0.016 0.000 0.842 49 D CB -0.060 40.726 40.800 -0.024 0.000 0.948 49 D HN 0.090 nan 8.370 nan 0.000 0.472 50 V N 0.418 120.300 119.914 -0.054 0.000 2.488 50 V HA -0.121 3.999 4.120 -0.001 0.000 0.246 50 V C 2.456 178.502 176.094 -0.081 0.000 1.046 50 V CA 1.157 63.420 62.300 -0.061 0.000 1.053 50 V CB -0.363 31.424 31.823 -0.059 0.000 0.679 50 V HN 0.101 nan 8.190 nan 0.000 0.458 51 R N -0.642 119.783 120.500 -0.125 0.000 2.096 51 R HA -0.195 4.144 4.340 -0.001 0.000 0.235 51 R C 2.368 178.590 176.300 -0.130 0.000 1.127 51 R CA 1.653 57.668 56.100 -0.143 0.000 0.968 51 R CB -0.288 29.892 30.300 -0.199 0.000 0.861 51 R HN 0.561 nan 8.270 nan 0.000 0.440 52 H N -0.095 118.984 119.070 0.015 0.000 2.389 52 H HA -0.120 4.436 4.556 -0.001 0.000 0.299 52 H C 1.922 177.253 175.328 0.005 0.000 1.081 52 H CA 1.777 57.841 56.048 0.027 0.000 1.345 52 H CB -0.213 29.554 29.762 0.008 0.000 1.393 52 H HN 0.241 nan 8.280 nan 0.000 0.520 53 M N 0.692 120.335 119.600 0.072 0.000 2.099 53 M HA -0.075 4.404 4.480 -0.001 0.000 0.262 53 M C 2.098 178.390 176.300 -0.014 0.000 1.067 53 M CA 1.291 56.595 55.300 0.007 0.000 1.124 53 M CB -0.654 31.920 32.600 -0.044 0.000 1.353 53 M HN 0.115 nan 8.290 nan 0.000 0.410 54 L N -0.168 121.026 121.223 -0.048 0.000 2.046 54 L HA -0.252 4.088 4.340 -0.001 0.000 0.208 54 L C 2.050 178.994 176.870 0.124 0.000 1.077 54 L CA 1.788 56.584 54.840 -0.073 0.000 0.747 54 L CB -0.953 41.033 42.059 -0.123 0.000 0.896 54 L HN 0.476 nan 8.230 nan 0.000 0.432 55 N N -0.403 118.368 118.700 0.119 0.000 2.166 55 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 55 N C 1.912 177.501 175.510 0.132 0.000 1.019 55 N CA 0.921 54.059 53.050 0.147 0.000 0.856 55 N CB -0.125 38.455 38.487 0.155 0.000 0.993 55 N HN 0.328 nan 8.380 nan 0.000 0.426 56 A N 1.337 124.221 122.820 0.108 0.000 1.898 56 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 56 A C 2.139 179.765 177.584 0.071 0.000 1.181 56 A CA 0.893 52.976 52.037 0.077 0.000 0.620 56 A CB -0.635 18.392 19.000 0.045 0.000 0.819 56 A HN 0.149 nan 8.150 nan 0.000 0.442 57 L N -0.770 120.501 121.223 0.080 0.000 2.046 57 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 57 L C 2.785 179.748 176.870 0.155 0.000 1.077 57 L CA 1.761 56.661 54.840 0.099 0.000 0.747 57 L CB -1.097 41.016 42.059 0.090 0.000 0.896 57 L HN 0.328 nan 8.230 nan 0.000 0.432 58 T N 0.087 114.771 114.554 0.217 0.000 2.684 58 T HA -0.211 4.139 4.350 -0.001 0.000 0.267 58 T C 1.985 176.723 174.700 0.064 0.000 1.036 58 T CA 1.517 63.690 62.100 0.123 0.000 1.148 58 T CB -0.246 68.684 68.868 0.102 0.000 0.863 58 T HN 0.468 nan 8.240 nan 0.000 0.436 59 A N 0.813 123.675 122.820 0.071 0.000 2.019 59 A HA 0.079 4.399 4.320 -0.001 0.000 0.219 59 A C 2.089 179.698 177.584 0.042 0.000 1.164 59 A CA 1.049 53.117 52.037 0.051 0.000 0.644 59 A CB -0.659 18.376 19.000 0.060 0.000 0.805 59 A HN 0.513 nan 8.150 nan 0.000 0.449 60 L N -1.412 119.837 121.223 0.043 0.000 2.599 60 L HA 0.194 4.533 4.340 -0.001 0.000 0.230 60 L C 1.633 178.523 176.870 0.034 0.000 1.141 60 L CA 0.571 55.430 54.840 0.032 0.000 0.877 60 L CB -0.042 42.027 42.059 0.016 0.000 1.009 60 L HN 0.578 nan 8.230 nan 0.000 0.447 61 G N -0.359 108.462 108.800 0.034 0.000 2.159 61 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.227 61 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.227 61 G C 0.200 175.116 174.900 0.027 0.000 0.986 61 G CA -0.086 45.029 45.100 0.025 0.000 0.651 61 G HN 0.066 nan 8.290 nan 0.000 0.523 62 V N 1.455 121.400 119.914 0.052 0.000 2.614 62 V HA 0.529 4.649 4.120 -0.001 0.000 0.291 62 V C 0.863 176.999 176.094 0.069 0.000 1.049 62 V CA 0.255 62.603 62.300 0.079 0.000 1.038 62 V CB 1.615 33.512 31.823 0.124 0.000 0.980 62 V HN 0.343 nan 8.190 nan 0.000 0.481 63 S N 4.530 120.258 115.700 0.047 0.000 2.480 63 S HA 0.775 5.244 4.470 -0.001 0.000 0.286 63 S C -0.823 173.819 174.600 0.070 0.000 1.180 63 S CA -0.435 57.749 58.200 -0.027 0.000 1.075 63 S CB 0.752 63.939 63.200 -0.021 0.000 0.996 63 S HN 0.725 nan 8.310 nan 0.000 0.487 64 Y N -0.881 119.425 120.300 0.010 0.000 2.656 64 Y HA 0.759 5.309 4.550 -0.001 0.000 0.334 64 Y C -0.625 175.283 175.900 0.014 0.000 1.179 64 Y CA -1.304 56.804 58.100 0.014 0.000 1.050 64 Y CB 0.596 39.063 38.460 0.012 0.000 1.308 64 Y HN 0.555 nan 8.280 nan 0.000 0.456 65 T N 0.294 115.006 114.554 0.262 0.000 2.907 65 T HA 0.833 5.183 4.350 -0.001 0.000 0.292 65 T C -1.346 173.490 174.700 0.227 0.000 1.043 65 T CA -0.802 61.399 62.100 0.168 0.000 1.003 65 T CB 1.815 70.730 68.868 0.078 0.000 1.084 65 T HN 0.842 nan 8.240 nan 0.000 0.483 66 L N 2.161 123.486 121.223 0.169 0.000 2.370 66 L HA 0.627 4.967 4.340 -0.001 0.000 0.266 66 L C 0.773 177.689 176.870 0.076 0.000 1.002 66 L CA -1.099 53.816 54.840 0.126 0.000 0.818 66 L CB 2.532 44.673 42.059 0.137 0.000 1.325 66 L HN 1.043 nan 8.230 nan 0.000 0.418 67 S N 0.976 116.710 115.700 0.057 0.000 2.617 67 S HA 0.312 4.781 4.470 -0.001 0.000 0.259 67 S C 1.206 175.828 174.600 0.037 0.000 1.301 67 S CA -0.001 58.224 58.200 0.041 0.000 0.984 67 S CB 1.281 64.501 63.200 0.033 0.000 0.954 67 S HN 0.725 nan 8.310 nan 0.000 0.572 68 A N 0.962 123.800 122.820 0.029 0.000 1.940 68 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 68 A C 1.642 179.242 177.584 0.026 0.000 1.176 68 A CA 1.823 53.876 52.037 0.026 0.000 0.631 68 A CB -1.140 17.872 19.000 0.021 0.000 0.814 68 A HN 0.971 nan 8.150 nan 0.000 0.446 69 D N -2.175 118.240 120.400 0.025 0.000 2.328 69 D HA 0.048 4.687 4.640 -0.001 0.000 0.221 69 D C 0.680 176.995 176.300 0.025 0.000 1.072 69 D CA -0.030 53.985 54.000 0.024 0.000 0.850 69 D CB -0.508 40.305 40.800 0.021 0.000 0.922 69 D HN 0.449 nan 8.370 nan 0.000 0.516 70 R N -1.232 119.285 120.500 0.028 0.000 3.875 70 R HA -0.172 4.168 4.340 -0.001 0.000 0.321 70 R C 0.703 177.013 176.300 0.016 0.000 1.196 70 R CA 1.335 57.451 56.100 0.027 0.000 0.868 70 R CB -3.025 27.290 30.300 0.024 0.000 1.333 70 R HN 0.519 nan 8.270 nan 0.000 0.522 71 T N -3.216 111.348 114.554 0.017 0.000 3.023 71 T HA 0.131 4.481 4.350 -0.001 0.000 0.253 71 T C 0.631 175.341 174.700 0.017 0.000 1.038 71 T CA -0.172 61.934 62.100 0.011 0.000 0.962 71 T CB 0.391 69.263 68.868 0.007 0.000 1.018 71 T HN 0.307 nan 8.240 nan 0.000 0.521 72 R N 0.067 120.582 120.500 0.025 0.000 2.437 72 R HA 0.650 4.989 4.340 -0.001 0.000 0.310 72 R C -1.803 174.522 176.300 0.042 0.000 0.955 72 R CA -0.697 55.423 56.100 0.033 0.000 0.851 72 R CB 1.401 31.720 30.300 0.032 0.000 1.161 72 R HN 0.301 nan 8.270 nan 0.000 0.446 73 C N 4.155 123.482 119.300 0.044 0.000 2.431 73 C HA 0.450 4.909 4.460 -0.001 0.000 0.321 73 C C -0.857 174.176 174.990 0.071 0.000 1.202 73 C CA -0.470 58.578 59.018 0.050 0.000 1.398 73 C CB 1.368 29.097 27.740 -0.018 0.000 2.047 73 C HN 0.880 nan 8.230 nan 0.000 0.465 74 E N 5.024 125.286 120.200 0.103 0.000 2.092 74 E HA 0.432 4.781 4.350 -0.001 0.000 0.271 74 E C -0.996 175.685 176.600 0.134 0.000 0.919 74 E CA -0.238 56.222 56.400 0.101 0.000 0.760 74 E CB 1.292 31.044 29.700 0.087 0.000 1.106 74 E HN 0.575 nan 8.360 nan 0.000 0.408 75 I N 3.595 124.234 120.570 0.116 0.000 2.359 75 I HA 0.176 4.346 4.170 -0.001 0.000 0.294 75 I C -0.124 176.057 176.117 0.108 0.000 0.987 75 I CA -0.596 60.783 61.300 0.131 0.000 1.225 75 I CB 1.058 39.106 38.000 0.081 0.000 1.366 75 I HN 0.376 nan 8.210 nan 0.000 0.466 76 I N 5.557 126.191 120.570 0.106 0.000 2.291 76 I HA 0.247 4.416 4.170 -0.001 0.000 0.292 76 I C 1.051 177.203 176.117 0.059 0.000 1.064 76 I CA -0.098 61.246 61.300 0.073 0.000 1.269 76 I CB 0.167 38.201 38.000 0.057 0.000 1.418 76 I HN 0.673 nan 8.210 nan 0.000 0.485 77 G N 4.369 113.202 108.800 0.054 0.000 2.432 77 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.239 77 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.239 77 G C 0.786 175.672 174.900 -0.023 0.000 1.291 77 G CA -0.183 44.932 45.100 0.025 0.000 0.863 77 G HN 0.717 nan 8.290 nan 0.000 0.560 78 N N 0.594 119.265 118.700 -0.049 0.000 2.457 78 N HA 0.061 4.801 4.740 -0.001 0.000 0.180 78 N C 1.803 177.211 175.510 -0.170 0.000 1.050 78 N CA 1.357 54.367 53.050 -0.067 0.000 0.906 78 N CB -0.065 38.398 38.487 -0.040 0.000 0.968 78 N HN 1.054 nan 8.380 nan 0.000 0.445 79 G N -1.104 107.483 108.800 -0.355 0.000 2.295 79 G HA2 0.057 4.016 3.960 -0.001 0.000 0.287 79 G HA3 0.057 4.016 3.960 -0.001 0.000 0.287 79 G C 0.340 174.943 174.900 -0.496 0.000 1.055 79 G CA 0.601 45.104 45.100 -0.996 0.000 0.922 79 G HN 0.868 nan 8.290 nan 0.000 0.503 80 G N -1.735 106.954 108.800 -0.184 0.000 2.369 80 G HA2 0.486 4.446 3.960 -0.001 0.000 0.307 80 G HA3 0.486 4.446 3.960 -0.001 0.000 0.307 80 G C -2.981 171.922 174.900 0.006 0.000 1.327 80 G CA -0.144 44.956 45.100 0.000 0.000 0.963 80 G HN 0.490 nan 8.290 nan 0.000 0.590 81 P HA 0.281 nan 4.420 nan 0.000 0.266 81 P C 0.204 177.359 177.300 -0.242 0.000 1.186 81 P CA 0.048 63.093 63.100 -0.092 0.000 0.767 81 P CB 0.336 32.005 31.700 -0.052 0.000 0.820 82 L N 3.826 124.856 121.223 -0.322 0.000 2.375 82 L HA 0.384 4.723 4.340 -0.001 0.000 0.271 82 L C 0.747 177.282 176.870 -0.559 0.000 1.107 82 L CA -0.274 54.396 54.840 -0.283 0.000 0.806 82 L CB 0.347 42.316 42.059 -0.151 0.000 1.146 82 L HN 0.467 nan 8.230 nan 0.000 0.447 83 H N 1.116 120.190 119.070 0.006 0.000 2.930 83 H HA 0.812 5.367 4.556 -0.001 0.000 0.371 83 H C -1.009 174.324 175.328 0.009 0.000 1.169 83 H CA -0.733 55.320 56.048 0.008 0.000 1.157 83 H CB 2.290 32.058 29.762 0.009 0.000 1.789 83 H HN 0.717 nan 8.280 nan 0.000 0.547 84 A N 1.801 124.709 122.820 0.147 0.000 2.605 84 A HA 0.554 4.874 4.320 -0.001 0.000 0.294 84 A C -1.016 176.613 177.584 0.074 0.000 1.062 84 A CA -0.746 51.342 52.037 0.084 0.000 0.682 84 A CB 2.125 21.156 19.000 0.052 0.000 1.278 84 A HN 0.684 nan 8.150 nan 0.000 0.410 85 E N -0.623 119.607 120.200 0.050 0.000 2.447 85 E HA 0.645 4.994 4.350 -0.001 0.000 0.258 85 E C 0.493 177.110 176.600 0.029 0.000 0.916 85 E CA -0.758 55.664 56.400 0.038 0.000 0.846 85 E CB 1.380 31.096 29.700 0.028 0.000 1.517 85 E HN 2.071 nan 8.360 nan 0.000 0.418 86 G N 0.136 108.949 108.800 0.023 0.000 2.176 86 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.252 86 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.252 86 G C 0.656 175.568 174.900 0.020 0.000 1.024 86 G CA 0.470 45.582 45.100 0.019 0.000 0.755 86 G HN 1.347 nan 8.290 nan 0.000 0.507 87 A N -2.488 120.345 122.820 0.021 0.000 2.745 87 A HA -0.049 4.270 4.320 -0.001 0.000 0.296 87 A C 0.998 178.597 177.584 0.025 0.000 1.500 87 A CA 1.560 53.609 52.037 0.021 0.000 0.766 87 A CB -1.620 17.392 19.000 0.019 0.000 1.030 87 A HN 2.284 nan 8.150 nan 0.000 0.489 88 L N 0.379 121.618 121.223 0.027 0.000 2.601 88 L HA 0.272 4.611 4.340 -0.001 0.000 0.277 88 L C 0.641 177.532 176.870 0.036 0.000 1.219 88 L CA 1.294 56.152 54.840 0.032 0.000 0.915 88 L CB 0.317 42.396 42.059 0.033 0.000 1.160 88 L HN 0.481 nan 8.230 nan 0.000 0.494 89 E N 5.459 125.686 120.200 0.045 0.000 2.174 89 E HA 0.360 4.710 4.350 -0.001 0.000 0.282 89 E C -1.369 175.277 176.600 0.077 0.000 0.992 89 E CA -0.607 55.829 56.400 0.060 0.000 0.803 89 E CB 0.706 30.450 29.700 0.074 0.000 1.090 89 E HN 0.680 nan 8.360 nan 0.000 0.396 90 L N 5.624 126.888 121.223 0.068 0.000 2.280 90 L HA 0.383 4.723 4.340 -0.001 0.000 0.287 90 L C -0.494 176.428 176.870 0.086 0.000 1.023 90 L CA -0.871 54.016 54.840 0.077 0.000 0.819 90 L CB 0.805 42.884 42.059 0.034 0.000 1.212 90 L HN 0.565 nan 8.230 nan 0.000 0.420 91 F N 4.651 124.593 119.950 -0.012 0.000 2.404 91 F HA 0.358 4.884 4.527 -0.001 0.000 0.358 91 F C 0.424 176.155 175.800 -0.116 0.000 1.120 91 F CA -0.306 57.662 58.000 -0.053 0.000 1.144 91 F CB 0.744 39.723 39.000 -0.034 0.000 1.133 91 F HN 0.347 nan 8.300 nan 0.000 0.495 92 L N 6.600 127.427 121.223 -0.659 0.000 2.965 92 L HA 0.326 4.665 4.340 -0.001 0.000 0.254 92 L C 1.353 177.704 176.870 -0.864 0.000 1.220 92 L CA 0.149 54.669 54.840 -0.534 0.000 1.023 92 L CB -0.687 41.205 42.059 -0.279 0.000 1.355 92 L HN 0.999 nan 8.230 nan 0.000 0.545 93 G N 1.832 109.856 108.800 -1.294 0.000 2.622 93 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.307 93 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.307 93 G C 0.471 175.109 174.900 -0.437 0.000 1.226 93 G CA 0.726 45.325 45.100 -0.834 0.000 0.997 93 G HN 0.447 nan 8.290 nan 0.000 0.551 94 N N 1.314 119.894 118.700 -0.200 0.000 2.416 94 N HA 0.533 5.273 4.740 -0.001 0.000 0.267 94 N C 0.374 175.828 175.510 -0.093 0.000 1.294 94 N CA 0.877 53.851 53.050 -0.127 0.000 0.891 94 N CB 0.097 38.549 38.487 -0.059 0.000 1.238 94 N HN 1.044 nan 8.380 nan 0.000 0.508 95 A N -0.206 122.553 122.820 -0.101 0.000 2.671 95 A HA 0.502 4.821 4.320 -0.001 0.000 0.306 95 A C 1.535 179.077 177.584 -0.069 0.000 1.473 95 A CA -0.077 51.927 52.037 -0.054 0.000 1.155 95 A CB -0.490 18.514 19.000 0.007 0.000 1.123 95 A HN 0.348 nan 8.150 nan 0.000 0.545 96 G N 1.802 110.564 108.800 -0.063 0.000 2.440 96 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 96 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 96 G C 1.622 176.486 174.900 -0.059 0.000 1.154 96 G CA 1.747 46.813 45.100 -0.057 0.000 0.767 96 G HN 0.814 nan 8.290 nan 0.000 0.552 97 T N -0.271 114.242 114.554 -0.069 0.000 2.746 97 T HA 0.079 4.429 4.350 -0.001 0.000 0.267 97 T C 2.571 177.236 174.700 -0.058 0.000 1.039 97 T CA 1.893 63.951 62.100 -0.069 0.000 1.142 97 T CB -0.469 68.359 68.868 -0.066 0.000 0.866 97 T HN 0.359 nan 8.240 nan 0.000 0.444 98 A N 1.494 124.283 122.820 -0.051 0.000 1.898 98 A HA 0.114 4.434 4.320 -0.001 0.000 0.216 98 A C 2.401 179.953 177.584 -0.054 0.000 1.181 98 A CA 1.975 53.982 52.037 -0.050 0.000 0.620 98 A CB -0.817 18.164 19.000 -0.031 0.000 0.819 98 A HN 0.495 nan 8.150 nan 0.000 0.442 99 M N -0.472 119.094 119.600 -0.056 0.000 2.065 99 M HA -0.127 4.353 4.480 -0.001 0.000 0.259 99 M C 1.965 178.252 176.300 -0.021 0.000 1.069 99 M CA 1.855 57.126 55.300 -0.049 0.000 1.110 99 M CB -0.416 32.155 32.600 -0.049 0.000 1.328 99 M HN 0.264 nan 8.290 nan 0.000 0.405 100 R N -0.333 120.168 120.500 0.003 0.000 2.066 100 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 100 R C 1.989 178.287 176.300 -0.004 0.000 1.131 100 R CA 1.313 57.440 56.100 0.044 0.000 0.955 100 R CB -1.193 29.163 30.300 0.094 0.000 0.851 100 R HN 0.323 nan 8.270 nan 0.000 0.432 101 L N 0.103 121.304 121.223 -0.037 0.000 2.017 101 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 101 L C 2.077 178.900 176.870 -0.078 0.000 1.073 101 L CA 1.631 56.431 54.840 -0.066 0.000 0.745 101 L CB -0.690 41.318 42.059 -0.085 0.000 0.894 101 L HN 0.142 nan 8.230 nan 0.000 0.432 102 L N -1.355 119.826 121.223 -0.070 0.000 2.156 102 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 102 L C 2.616 179.442 176.870 -0.072 0.000 1.095 102 L CA 0.823 55.619 54.840 -0.073 0.000 0.770 102 L CB -0.747 41.276 42.059 -0.061 0.000 0.914 102 L HN 0.253 nan 8.230 nan 0.000 0.439 103 A N 0.274 123.057 122.820 -0.062 0.000 1.940 103 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 103 A C 2.502 180.031 177.584 -0.092 0.000 1.176 103 A CA 1.931 53.928 52.037 -0.067 0.000 0.631 103 A CB -0.532 18.437 19.000 -0.052 0.000 0.814 103 A HN 0.406 nan 8.150 nan 0.000 0.446 104 A N -0.487 122.268 122.820 -0.108 0.000 1.878 104 A HA 0.348 4.668 4.320 -0.001 0.000 0.213 104 A C 2.506 179.978 177.584 -0.186 0.000 1.192 104 A CA 1.604 53.536 52.037 -0.175 0.000 0.619 104 A CB -1.052 17.834 19.000 -0.190 0.000 0.837 104 A HN 1.020 nan 8.150 nan 0.000 0.446 105 A N -0.058 122.677 122.820 -0.143 0.000 1.940 105 A HA -0.034 4.285 4.320 -0.001 0.000 0.219 105 A C 1.917 179.432 177.584 -0.114 0.000 1.176 105 A CA 1.435 53.396 52.037 -0.127 0.000 0.631 105 A CB -0.643 18.290 19.000 -0.112 0.000 0.814 105 A HN 0.463 nan 8.150 nan 0.000 0.446 106 L N -0.745 120.417 121.223 -0.102 0.000 2.610 106 L HA -0.070 4.269 4.340 -0.001 0.000 0.232 106 L C 1.500 178.341 176.870 -0.050 0.000 1.149 106 L CA -0.161 54.626 54.840 -0.090 0.000 0.872 106 L CB -0.412 41.605 42.059 -0.072 0.000 0.992 106 L HN 0.430 nan 8.230 nan 0.000 0.447 107 C N -0.137 119.135 119.300 -0.048 0.000 2.562 107 C HA 0.146 4.605 4.460 -0.001 0.000 0.266 107 C C 1.361 176.405 174.990 0.089 0.000 1.382 107 C CA -0.601 58.427 59.018 0.016 0.000 1.742 107 C CB -0.941 26.802 27.740 0.006 0.000 1.812 107 C HN 0.253 nan 8.230 nan 0.000 0.559 108 L N 1.275 122.529 121.223 0.052 0.000 2.367 108 L HA 0.484 4.823 4.340 -0.001 0.000 0.275 108 L C 1.232 178.207 176.870 0.175 0.000 1.129 108 L CA 1.048 55.958 54.840 0.116 0.000 0.839 108 L CB -0.073 42.024 42.059 0.063 0.000 1.133 108 L HN 0.549 nan 8.230 nan 0.000 0.453 109 G N 3.186 112.103 108.800 0.195 0.000 2.539 109 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.256 109 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.256 109 G C -0.301 174.700 174.900 0.169 0.000 1.233 109 G CA -0.249 44.979 45.100 0.213 0.000 0.936 109 G HN 0.608 nan 8.290 nan 0.000 0.571 110 S N 1.041 116.824 115.700 0.138 0.000 2.593 110 S HA 0.824 5.294 4.470 -0.001 0.000 0.297 110 S C 0.022 174.722 174.600 0.166 0.000 1.112 110 S CA -0.588 57.663 58.200 0.084 0.000 1.043 110 S CB 1.690 64.891 63.200 0.002 0.000 1.054 110 S HN 0.845 nan 8.310 nan 0.000 0.516 111 N N 0.651 119.421 118.700 0.117 0.000 3.348 111 N HA 0.335 5.075 4.740 -0.001 0.000 0.233 111 N C -2.407 173.139 175.510 0.061 0.000 1.440 111 N CA -0.449 52.675 53.050 0.122 0.000 0.887 111 N CB 1.931 40.490 38.487 0.120 0.000 1.410 111 N HN 0.607 nan 8.380 nan 0.000 0.502 112 D N 1.366 121.796 120.400 0.050 0.000 2.337 112 D HA 0.485 5.124 4.640 -0.001 0.000 0.238 112 D C -1.262 175.054 176.300 0.026 0.000 1.331 112 D CA -0.001 54.017 54.000 0.029 0.000 0.967 112 D CB 0.072 40.887 40.800 0.024 0.000 1.382 112 D HN 0.453 nan 8.370 nan 0.000 0.549 113 I N 1.586 122.166 120.570 0.017 0.000 2.647 113 I HA 0.445 4.615 4.170 -0.001 0.000 0.295 113 I C -0.479 175.641 176.117 0.005 0.000 1.078 113 I CA -1.150 60.158 61.300 0.013 0.000 1.048 113 I CB 2.690 40.695 38.000 0.008 0.000 1.239 113 I HN -0.054 nan 8.210 nan 0.000 0.421 114 V N 6.268 126.189 119.914 0.011 0.000 2.417 114 V HA 0.455 4.574 4.120 -0.001 0.000 0.291 114 V C -0.235 175.864 176.094 0.007 0.000 1.024 114 V CA -0.553 61.752 62.300 0.009 0.000 0.861 114 V CB 1.871 33.708 31.823 0.022 0.000 0.985 114 V HN 0.422 nan 8.190 nan 0.000 0.436 115 L N 4.620 125.837 121.223 -0.009 0.000 2.296 115 L HA 0.717 5.057 4.340 -0.001 0.000 0.286 115 L C 0.147 176.995 176.870 -0.038 0.000 1.023 115 L CA 0.130 54.953 54.840 -0.029 0.000 0.812 115 L CB 1.749 43.783 42.059 -0.041 0.000 1.223 115 L HN 0.732 nan 8.230 nan 0.000 0.421 116 T N 1.361 115.867 114.554 -0.079 0.000 2.654 116 T HA 0.893 5.243 4.350 -0.001 0.000 0.289 116 T C -0.490 173.987 174.700 -0.373 0.000 1.062 116 T CA 0.111 62.140 62.100 -0.119 0.000 1.041 116 T CB 2.167 71.033 68.868 -0.004 0.000 1.417 116 T HN 0.825 nan 8.240 nan 0.000 0.510 117 G N 0.134 108.644 108.800 -0.484 0.000 2.500 117 G HA2 0.491 4.450 3.960 -0.001 0.000 0.299 117 G HA3 0.491 4.450 3.960 -0.001 0.000 0.299 117 G C -1.414 173.162 174.900 -0.540 0.000 1.242 117 G CA -0.604 43.901 45.100 -0.992 0.000 0.859 117 G HN 0.655 nan 8.290 nan 0.000 0.481 118 E N 0.419 120.400 120.200 -0.365 0.000 2.409 118 E HA 0.163 4.513 4.350 -0.001 0.000 0.257 118 E C -1.413 175.179 176.600 -0.014 0.000 1.150 118 E CA -1.175 55.223 56.400 -0.003 0.000 0.942 118 E CB 0.986 30.700 29.700 0.023 0.000 0.979 118 E HN 0.013 nan 8.360 nan 0.000 0.447 119 P HA -0.200 nan 4.420 nan 0.000 0.216 119 P C 1.300 178.589 177.300 -0.018 0.000 1.157 119 P CA 1.731 64.835 63.100 0.006 0.000 0.880 119 P CB 0.155 31.863 31.700 0.013 0.000 0.791 120 R N -0.642 119.850 120.500 -0.013 0.000 2.120 120 R HA -0.104 4.235 4.340 -0.001 0.000 0.234 120 R C 2.050 178.338 176.300 -0.019 0.000 1.123 120 R CA 1.446 57.537 56.100 -0.015 0.000 0.975 120 R CB -1.456 28.845 30.300 0.002 0.000 0.866 120 R HN 0.065 nan 8.270 nan 0.000 0.446 121 M N 0.623 120.200 119.600 -0.039 0.000 2.279 121 M HA -0.048 4.432 4.480 -0.001 0.000 0.264 121 M C 0.952 177.255 176.300 0.005 0.000 1.062 121 M CA 1.749 57.026 55.300 -0.039 0.000 1.099 121 M CB 0.034 32.564 32.600 -0.117 0.000 1.394 121 M HN 0.039 nan 8.290 nan 0.000 0.426 122 K N -0.148 120.246 120.400 -0.010 0.000 2.525 122 K HA -0.011 4.308 4.320 -0.001 0.000 0.192 122 K C 0.589 177.158 176.600 -0.051 0.000 1.029 122 K CA 0.613 56.907 56.287 0.011 0.000 1.029 122 K CB 0.004 32.495 32.500 -0.014 0.000 0.814 122 K HN 0.529 nan 8.250 nan 0.000 0.503 123 E N 0.339 120.507 120.200 -0.054 0.000 2.583 123 E HA 0.093 4.443 4.350 -0.001 0.000 0.213 123 E C -0.379 176.274 176.600 0.088 0.000 0.989 123 E CA -0.136 56.156 56.400 -0.181 0.000 0.991 123 E CB 0.775 30.385 29.700 -0.151 0.000 1.040 123 E HN 0.073 nan 8.360 nan 0.000 0.481 124 R N 2.678 123.321 120.500 0.238 0.000 2.255 124 R HA 0.258 4.597 4.340 -0.001 0.000 0.326 124 R C -2.469 174.019 176.300 0.313 0.000 0.986 124 R CA -2.061 54.180 56.100 0.235 0.000 0.847 124 R CB 0.970 31.335 30.300 0.109 0.000 1.111 124 R HN -0.041 nan 8.270 nan 0.000 0.452 125 P HA -0.040 nan 4.420 nan 0.000 0.266 125 P C -0.166 177.106 177.300 -0.047 0.000 1.195 125 P CA 0.440 63.436 63.100 -0.173 0.000 0.768 125 P CB 1.069 32.688 31.700 -0.135 0.000 0.838 126 I N 0.910 121.304 120.570 -0.294 0.000 4.620 126 I HA 0.176 4.346 4.170 -0.001 0.000 0.347 126 I C 1.788 177.627 176.117 -0.462 0.000 1.302 126 I CA 0.091 61.212 61.300 -0.299 0.000 1.277 126 I CB 0.158 38.123 38.000 -0.059 0.000 1.566 126 I HN 0.400 nan 8.210 nan 0.000 0.547 127 G N 0.278 108.816 108.800 -0.436 0.000 2.442 127 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 127 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 127 G C 1.195 175.966 174.900 -0.215 0.000 1.141 127 G CA 1.427 46.381 45.100 -0.243 0.000 0.763 127 G HN 0.552 nan 8.290 nan 0.000 0.554 128 H N -0.870 117.907 119.070 -0.489 0.000 2.387 128 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 128 H C 2.424 177.478 175.328 -0.455 0.000 1.090 128 H CA 0.805 56.609 56.048 -0.406 0.000 1.332 128 H CB 0.100 29.692 29.762 -0.283 0.000 1.386 128 H HN 0.325 nan 8.280 nan 0.000 0.516 129 L N 0.507 121.319 121.223 -0.686 0.000 2.072 129 L HA -0.092 4.247 4.340 -0.001 0.000 0.205 129 L C 2.179 178.946 176.870 -0.173 0.000 1.079 129 L CA 1.051 55.675 54.840 -0.361 0.000 0.752 129 L CB -0.445 41.394 42.059 -0.367 0.000 0.906 129 L HN 0.019 nan 8.230 nan 0.000 0.436 130 V N 0.230 120.040 119.914 -0.174 0.000 2.332 130 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 130 V C 2.306 178.374 176.094 -0.043 0.000 1.055 130 V CA 1.960 64.197 62.300 -0.105 0.000 1.038 130 V CB -0.828 30.930 31.823 -0.107 0.000 0.651 130 V HN 0.460 nan 8.190 nan 0.000 0.450 131 D N 0.455 120.845 120.400 -0.017 0.000 2.104 131 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 131 D C 2.238 178.555 176.300 0.028 0.000 0.994 131 D CA 1.778 55.789 54.000 0.018 0.000 0.830 131 D CB -0.395 40.423 40.800 0.030 0.000 0.959 131 D HN 0.450 nan 8.370 nan 0.000 0.452 132 A N 0.626 123.461 122.820 0.025 0.000 1.877 132 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 132 A C 2.438 180.106 177.584 0.140 0.000 1.186 132 A CA 0.946 53.026 52.037 0.072 0.000 0.620 132 A CB -0.831 18.209 19.000 0.066 0.000 0.822 132 A HN 0.205 nan 8.150 nan 0.000 0.443 133 L N -1.112 120.175 121.223 0.107 0.000 2.083 133 L HA -0.202 4.138 4.340 -0.001 0.000 0.209 133 L C 2.863 179.869 176.870 0.227 0.000 1.083 133 L CA 1.521 56.484 54.840 0.205 0.000 0.752 133 L CB -0.447 41.636 42.059 0.039 0.000 0.899 133 L HN 0.347 nan 8.230 nan 0.000 0.433 134 R N -0.123 120.433 120.500 0.094 0.000 2.096 134 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 134 R C 2.289 178.616 176.300 0.044 0.000 1.127 134 R CA 1.090 57.223 56.100 0.054 0.000 0.968 134 R CB -0.357 29.954 30.300 0.017 0.000 0.861 134 R HN 0.313 nan 8.270 nan 0.000 0.440 135 L N -0.497 120.759 121.223 0.054 0.000 2.191 135 L HA -0.105 4.234 4.340 -0.001 0.000 0.212 135 L C 2.195 179.052 176.870 -0.022 0.000 1.103 135 L CA 1.229 56.083 54.840 0.024 0.000 0.769 135 L CB -0.416 41.667 42.059 0.039 0.000 0.908 135 L HN 0.362 nan 8.230 nan 0.000 0.438 136 G N -1.727 107.065 108.800 -0.013 0.000 2.985 136 G HA2 0.278 4.238 3.960 -0.001 0.000 0.209 136 G HA3 0.278 4.238 3.960 -0.001 0.000 0.209 136 G C 1.172 175.839 174.900 -0.387 0.000 1.165 136 G CA 0.549 45.445 45.100 -0.340 0.000 0.776 136 G HN 0.511 nan 8.290 nan 0.000 0.541 137 G N -1.360 107.369 108.800 -0.119 0.000 2.231 137 G HA2 0.149 4.109 3.960 -0.001 0.000 0.206 137 G HA3 0.149 4.109 3.960 -0.001 0.000 0.206 137 G C 0.586 175.494 174.900 0.013 0.000 0.996 137 G CA 0.095 45.149 45.100 -0.077 0.000 0.645 137 G HN 1.230 nan 8.290 nan 0.000 0.498 138 A N 0.045 122.926 122.820 0.102 0.000 2.445 138 A HA 0.629 4.948 4.320 -0.001 0.000 0.242 138 A C 0.408 178.013 177.584 0.035 0.000 1.075 138 A CA 1.008 53.109 52.037 0.107 0.000 0.777 138 A CB 0.596 19.689 19.000 0.155 0.000 1.013 138 A HN 0.810 nan 8.150 nan 0.000 0.493 139 K N 1.939 122.350 120.400 0.017 0.000 2.263 139 K HA 0.637 4.956 4.320 -0.001 0.000 0.272 139 K C -1.344 175.231 176.600 -0.042 0.000 1.033 139 K CA 0.097 56.376 56.287 -0.012 0.000 0.884 139 K CB 0.072 32.569 32.500 -0.005 0.000 1.107 139 K HN 0.518 nan 8.250 nan 0.000 0.460 140 I N 3.277 123.795 120.570 -0.087 0.000 2.569 140 I HA 0.299 4.469 4.170 -0.001 0.000 0.290 140 I C -0.713 175.269 176.117 -0.225 0.000 1.088 140 I CA -0.740 60.462 61.300 -0.162 0.000 1.047 140 I CB 2.709 40.575 38.000 -0.224 0.000 1.237 140 I HN 0.504 nan 8.210 nan 0.000 0.421 141 T N 4.440 118.869 114.554 -0.208 0.000 2.807 141 T HA 0.462 4.812 4.350 -0.001 0.000 0.279 141 T C -0.874 173.715 174.700 -0.186 0.000 0.993 141 T CA -0.452 61.547 62.100 -0.169 0.000 0.970 141 T CB 0.689 69.524 68.868 -0.055 0.000 0.950 141 T HN 0.121 nan 8.240 nan 0.000 0.441 142 Y N 2.901 123.203 120.300 0.005 0.000 2.436 142 Y HA 0.255 4.805 4.550 -0.001 0.000 0.343 142 Y C 1.310 177.221 175.900 0.018 0.000 1.008 142 Y CA -0.811 57.296 58.100 0.012 0.000 1.241 142 Y CB 0.322 38.793 38.460 0.017 0.000 1.153 142 Y HN 0.569 nan 8.280 nan 0.000 0.521 143 L N 1.572 122.891 121.223 0.159 0.000 2.341 143 L HA 0.034 4.373 4.340 -0.001 0.000 0.214 143 L C 1.062 177.989 176.870 0.095 0.000 1.115 143 L CA 0.976 55.876 54.840 0.100 0.000 0.820 143 L CB 0.113 42.212 42.059 0.066 0.000 0.944 143 L HN 0.705 nan 8.230 nan 0.000 0.452 144 E N -1.439 118.831 120.200 0.116 0.000 4.072 144 E HA 0.178 4.528 4.350 -0.001 0.000 0.247 144 E C -0.152 176.489 176.600 0.069 0.000 1.033 144 E CA -0.727 55.718 56.400 0.075 0.000 1.019 144 E CB 0.414 30.146 29.700 0.054 0.000 2.662 144 E HN -0.000 nan 8.360 nan 0.000 0.514 145 Q N 2.038 121.869 119.800 0.051 0.000 2.304 145 Q HA 0.127 4.466 4.340 -0.001 0.000 0.260 145 Q C -0.659 175.324 176.000 -0.027 0.000 0.965 145 Q CA 0.168 55.988 55.803 0.028 0.000 0.898 145 Q CB 1.080 29.813 28.738 -0.009 0.000 1.196 145 Q HN 0.253 nan 8.270 nan 0.000 0.402 146 E N 2.696 122.802 120.200 -0.157 0.000 2.452 146 E HA -0.106 4.244 4.350 -0.001 0.000 0.261 146 E C -0.131 176.055 176.600 -0.690 0.000 0.987 146 E CA 0.488 56.538 56.400 -0.584 0.000 0.926 146 E CB 0.191 29.716 29.700 -0.291 0.000 0.934 146 E HN 0.527 nan 8.360 nan 0.000 0.452 147 N N 1.440 119.208 118.700 -1.553 0.000 2.979 147 N HA -0.221 4.519 4.740 -0.001 0.000 0.234 147 N C -1.331 173.620 175.510 -0.931 0.000 0.938 147 N CA 1.151 53.605 53.050 -0.992 0.000 0.961 147 N CB -1.613 36.440 38.487 -0.724 0.000 1.089 147 N HN 0.416 nan 8.380 nan 0.000 0.576 148 Y N -0.741 119.413 120.300 -0.244 0.000 2.609 148 Y HA 0.573 5.123 4.550 -0.001 0.000 0.342 148 Y C -2.242 173.725 175.900 0.111 0.000 1.058 148 Y CA -1.987 56.101 58.100 -0.020 0.000 1.055 148 Y CB 1.373 39.799 38.460 -0.056 0.000 1.292 148 Y HN -0.263 nan 8.280 nan 0.000 0.476 149 P HA 0.119 nan 4.420 nan 0.000 0.272 149 P C -2.612 174.773 177.300 0.142 0.000 1.240 149 P CA -1.101 62.088 63.100 0.149 0.000 0.791 149 P CB 0.084 31.823 31.700 0.065 0.000 0.978 150 P HA 0.217 nan 4.420 nan 0.000 0.277 150 P C -1.024 176.326 177.300 0.084 0.000 1.240 150 P CA 0.234 63.374 63.100 0.067 0.000 0.798 150 P CB 0.769 32.497 31.700 0.047 0.000 0.979 151 L N 1.657 122.896 121.223 0.028 0.000 2.362 151 L HA 0.584 4.924 4.340 -0.001 0.000 0.271 151 L C 0.708 177.558 176.870 -0.033 0.000 1.002 151 L CA -0.927 53.897 54.840 -0.027 0.000 0.818 151 L CB 2.373 44.387 42.059 -0.074 0.000 1.298 151 L HN 0.343 nan 8.230 nan 0.000 0.420 152 R N 2.927 123.396 120.500 -0.051 0.000 2.265 152 R HA 0.601 4.941 4.340 -0.001 0.000 0.328 152 R C -1.462 174.806 176.300 -0.053 0.000 0.969 152 R CA -0.536 55.544 56.100 -0.034 0.000 0.832 152 R CB 0.869 31.158 30.300 -0.018 0.000 1.139 152 R HN 0.591 nan 8.270 nan 0.000 0.457 153 L N 5.080 126.281 121.223 -0.037 0.000 2.265 153 L HA 0.339 4.679 4.340 -0.001 0.000 0.289 153 L C 0.492 177.357 176.870 -0.008 0.000 1.033 153 L CA -0.255 54.564 54.840 -0.033 0.000 0.814 153 L CB 1.821 43.861 42.059 -0.031 0.000 1.203 153 L HN 0.676 nan 8.230 nan 0.000 0.423 154 Q N 2.502 122.300 119.800 -0.004 0.000 2.155 154 Q HA 0.308 4.647 4.340 -0.001 0.000 0.220 154 Q C 0.768 176.787 176.000 0.031 0.000 0.819 154 Q CA 0.029 55.840 55.803 0.014 0.000 1.032 154 Q CB 1.352 30.093 28.738 0.005 0.000 1.151 154 Q HN 0.963 nan 8.270 nan 0.000 0.487 155 G N 0.014 108.838 108.800 0.041 0.000 2.693 155 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.226 155 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.226 155 G C 0.512 175.458 174.900 0.075 0.000 1.354 155 G CA -0.279 44.863 45.100 0.070 0.000 0.873 155 G HN 0.740 nan 8.290 nan 0.000 0.562 156 G N -2.120 106.736 108.800 0.094 0.000 2.179 156 G HA2 0.087 4.047 3.960 -0.001 0.000 0.220 156 G HA3 0.087 4.047 3.960 -0.001 0.000 0.220 156 G C 0.502 175.457 174.900 0.090 0.000 0.990 156 G CA 0.541 45.685 45.100 0.072 0.000 0.646 156 G HN 2.016 nan 8.290 nan 0.000 0.517 157 F N 3.382 123.336 119.950 0.006 0.000 2.494 157 F HA 0.455 4.982 4.527 -0.000 0.000 0.369 157 F C 1.694 177.500 175.800 0.010 0.000 1.098 157 F CA 1.272 59.274 58.000 0.004 0.000 1.154 157 F CB 1.046 40.047 39.000 0.001 0.000 1.103 157 F HN 0.131 nan 8.300 nan 0.000 0.549 158 T N 1.827 116.124 114.554 -0.427 0.000 2.990 158 T HA 0.593 4.943 4.350 -0.001 0.000 0.250 158 T C 0.896 175.362 174.700 -0.391 0.000 1.041 158 T CA 0.208 62.147 62.100 -0.268 0.000 1.010 158 T CB -0.082 68.686 68.868 -0.166 0.000 1.003 158 T HN 1.140 nan 8.240 nan 0.000 0.499 159 G N -0.009 108.264 108.800 -0.879 0.000 2.337 159 G HA2 0.431 4.391 3.960 -0.001 0.000 0.197 159 G HA3 0.431 4.391 3.960 -0.001 0.000 0.197 159 G C 0.141 174.825 174.900 -0.359 0.000 1.238 159 G CA -0.175 44.601 45.100 -0.540 0.000 1.119 159 G HN 1.790 nan 8.290 nan 0.000 0.514 160 G N -0.936 107.773 108.800 -0.152 0.000 2.500 160 G HA2 0.153 4.112 3.960 -0.001 0.000 0.209 160 G HA3 0.153 4.112 3.960 -0.001 0.000 0.209 160 G C -0.350 174.529 174.900 -0.035 0.000 1.283 160 G CA 0.297 45.341 45.100 -0.093 0.000 0.960 160 G HN 1.626 nan 8.290 nan 0.000 0.528 161 N N -0.378 118.310 118.700 -0.020 0.000 2.408 161 N HA 0.475 5.215 4.740 -0.001 0.000 0.257 161 N C -0.543 174.983 175.510 0.026 0.000 1.064 161 N CA -0.315 52.743 53.050 0.014 0.000 0.952 161 N CB 1.852 40.346 38.487 0.011 0.000 1.093 161 N HN 0.477 nan 8.380 nan 0.000 0.490 162 V N 2.428 122.381 119.914 0.065 0.000 2.531 162 V HA 0.250 4.370 4.120 -0.001 0.000 0.301 162 V C -0.558 175.590 176.094 0.091 0.000 1.034 162 V CA -0.870 61.484 62.300 0.090 0.000 0.865 162 V CB 1.759 33.679 31.823 0.161 0.000 0.995 162 V HN 0.610 nan 8.190 nan 0.000 0.424 163 D N 2.509 122.952 120.400 0.071 0.000 2.193 163 D HA 0.625 5.265 4.640 -0.001 0.000 0.249 163 D C -0.704 175.635 176.300 0.066 0.000 1.034 163 D CA -0.015 54.025 54.000 0.066 0.000 0.902 163 D CB 2.582 43.407 40.800 0.041 0.000 1.182 163 D HN 0.342 nan 8.370 nan 0.000 0.436 164 V N 1.497 121.454 119.914 0.071 0.000 2.808 164 V HA 0.184 4.303 4.120 -0.001 0.000 0.308 164 V C -1.377 174.746 176.094 0.049 0.000 1.099 164 V CA -0.823 61.517 62.300 0.067 0.000 0.920 164 V CB 2.390 34.276 31.823 0.105 0.000 1.014 164 V HN 0.424 nan 8.190 nan 0.000 0.425 165 D N 3.835 124.222 120.400 -0.023 0.000 2.312 165 D HA 0.407 5.046 4.640 -0.001 0.000 0.252 165 D C 0.693 177.053 176.300 0.100 0.000 1.150 165 D CA 0.671 54.605 54.000 -0.109 0.000 0.870 165 D CB 1.904 42.319 40.800 -0.642 0.000 1.153 165 D HN 0.796 nan 8.370 nan 0.000 0.457 166 G N 1.512 110.381 108.800 0.114 0.000 3.575 166 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.273 166 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.273 166 G C 1.157 176.146 174.900 0.149 0.000 1.053 166 G CA 0.199 45.396 45.100 0.163 0.000 0.803 166 G HN 0.457 nan 8.290 nan 0.000 0.528 167 S N -0.726 115.063 115.700 0.149 0.000 2.496 167 S HA 0.074 4.544 4.470 -0.001 0.000 0.224 167 S C 1.776 176.497 174.600 0.202 0.000 0.996 167 S CA 0.836 59.123 58.200 0.146 0.000 0.927 167 S CB 0.314 63.574 63.200 0.101 0.000 0.774 167 S HN 0.019 nan 8.310 nan 0.000 0.524 168 V N -0.077 120.011 119.914 0.290 0.000 2.908 168 V HA 0.387 4.507 4.120 -0.001 0.000 0.240 168 V C 0.829 176.975 176.094 0.087 0.000 1.117 168 V CA 0.770 63.240 62.300 0.283 0.000 1.133 168 V CB 0.662 32.719 31.823 0.391 0.000 0.857 168 V HN 0.513 nan 8.190 nan 0.000 0.478 169 S N -0.740 114.909 115.700 -0.085 0.000 2.548 169 S HA 0.325 4.795 4.470 -0.001 0.000 0.276 169 S C 0.847 175.206 174.600 -0.401 0.000 1.129 169 S CA 0.148 58.080 58.200 -0.445 0.000 0.931 169 S CB 1.999 64.543 63.200 -1.095 0.000 1.068 169 S HN 0.403 nan 8.310 nan 0.000 0.480 170 S N 3.596 119.155 115.700 -0.236 0.000 2.489 170 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 170 S C 1.331 175.827 174.600 -0.173 0.000 0.995 170 S CA 0.456 58.591 58.200 -0.108 0.000 0.934 170 S CB -0.376 62.830 63.200 0.010 0.000 0.771 170 S HN 0.792 nan 8.310 nan 0.000 0.522 171 Q N -0.069 119.520 119.800 -0.351 0.000 2.291 171 Q HA -0.030 4.309 4.340 -0.001 0.000 0.206 171 Q C 1.294 177.244 176.000 -0.083 0.000 0.976 171 Q CA 1.288 56.939 55.803 -0.253 0.000 0.875 171 Q CB -0.365 28.193 28.738 -0.300 0.000 0.927 171 Q HN 0.647 nan 8.270 nan 0.000 0.450 172 F N 0.180 120.125 119.950 -0.009 0.000 2.113 172 F HA -0.159 4.368 4.527 -0.001 0.000 0.297 172 F C 2.047 177.826 175.800 -0.035 0.000 1.103 172 F CA 0.473 58.468 58.000 -0.009 0.000 1.248 172 F CB -1.078 37.948 39.000 0.043 0.000 0.999 172 F HN 0.087 nan 8.300 nan 0.000 0.475 173 L N -0.042 121.264 121.223 0.138 0.000 2.046 173 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 173 L C 2.253 179.077 176.870 -0.076 0.000 1.077 173 L CA 2.052 56.890 54.840 -0.003 0.000 0.747 173 L CB -1.399 40.633 42.059 -0.044 0.000 0.896 173 L HN 0.131 nan 8.230 nan 0.000 0.432 174 T N -0.114 114.409 114.554 -0.051 0.000 2.684 174 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 174 T C 1.877 176.540 174.700 -0.060 0.000 1.036 174 T CA 1.608 63.673 62.100 -0.059 0.000 1.148 174 T CB -0.499 68.349 68.868 -0.035 0.000 0.863 174 T HN 0.574 nan 8.240 nan 0.000 0.436 175 A N 0.772 123.570 122.820 -0.035 0.000 1.933 175 A HA 0.022 4.341 4.320 -0.001 0.000 0.218 175 A C 2.292 179.818 177.584 -0.096 0.000 1.175 175 A CA 1.200 53.204 52.037 -0.054 0.000 0.628 175 A CB -0.753 18.238 19.000 -0.016 0.000 0.814 175 A HN 0.495 nan 8.150 nan 0.000 0.444 176 L N -0.732 120.438 121.223 -0.088 0.000 2.056 176 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 176 L C 2.537 179.342 176.870 -0.107 0.000 1.078 176 L CA 0.988 55.749 54.840 -0.132 0.000 0.749 176 L CB -0.506 41.513 42.059 -0.067 0.000 0.901 176 L HN 0.363 nan 8.230 nan 0.000 0.433 177 L N -0.997 120.164 121.223 -0.103 0.000 2.083 177 L HA -0.239 4.101 4.340 -0.001 0.000 0.209 177 L C 2.587 179.453 176.870 -0.007 0.000 1.083 177 L CA 1.387 56.179 54.840 -0.080 0.000 0.752 177 L CB -0.342 41.627 42.059 -0.149 0.000 0.899 177 L HN 0.327 nan 8.230 nan 0.000 0.433 178 M N -1.488 118.101 119.600 -0.019 0.000 2.319 178 M HA -0.119 4.361 4.480 -0.001 0.000 0.265 178 M C 2.095 178.447 176.300 0.085 0.000 1.068 178 M CA 1.460 56.783 55.300 0.037 0.000 1.118 178 M CB -0.344 32.215 32.600 -0.069 0.000 1.395 178 M HN 0.174 nan 8.290 nan 0.000 0.435 179 T N 0.489 115.024 114.554 -0.032 0.000 2.894 179 T HA 0.091 4.440 4.350 -0.001 0.000 0.258 179 T C 1.980 176.660 174.700 -0.033 0.000 1.043 179 T CA 1.164 63.216 62.100 -0.079 0.000 1.141 179 T CB -0.195 68.505 68.868 -0.279 0.000 0.873 179 T HN 0.429 nan 8.240 nan 0.000 0.449 180 A N 2.358 125.166 122.820 -0.021 0.000 1.948 180 A HA -0.064 4.256 4.320 -0.001 0.000 0.220 180 A C 0.039 177.690 177.584 0.111 0.000 1.177 180 A CA 1.459 53.576 52.037 0.132 0.000 0.636 180 A CB -1.654 17.441 19.000 0.158 0.000 0.815 180 A HN 0.368 nan 8.150 nan 0.000 0.449 181 P HA -0.116 nan 4.420 nan 0.000 0.218 181 P C 0.924 178.192 177.300 -0.054 0.000 1.148 181 P CA 0.771 63.844 63.100 -0.045 0.000 0.822 181 P CB -0.004 31.590 31.700 -0.177 0.000 0.784 182 L N -2.028 119.187 121.223 -0.014 0.000 2.591 182 L HA 0.203 4.543 4.340 -0.001 0.000 0.228 182 L C 1.171 178.089 176.870 0.080 0.000 1.133 182 L CA -0.405 54.446 54.840 0.018 0.000 0.880 182 L CB -1.587 40.501 42.059 0.047 0.000 1.033 182 L HN -0.185 nan 8.230 nan 0.000 0.450 183 A N 0.628 123.527 122.820 0.132 0.000 2.386 183 A HA 0.390 4.710 4.320 -0.001 0.000 0.248 183 A C -1.149 176.485 177.584 0.084 0.000 1.082 183 A CA -0.767 51.374 52.037 0.173 0.000 0.789 183 A CB -0.124 19.061 19.000 0.308 0.000 1.025 183 A HN 0.102 nan 8.150 nan 0.000 0.490 184 P HA -0.062 nan 4.420 nan 0.000 0.217 184 P C 0.086 177.390 177.300 0.006 0.000 1.150 184 P CA 1.157 64.272 63.100 0.025 0.000 0.832 184 P CB 0.213 31.922 31.700 0.017 0.000 0.787 185 E N 0.483 120.677 120.200 -0.010 0.000 2.227 185 E HA 0.231 4.580 4.350 -0.001 0.000 0.268 185 E C -0.144 176.453 176.600 -0.005 0.000 0.990 185 E CA -0.810 55.577 56.400 -0.021 0.000 0.856 185 E CB 0.453 30.121 29.700 -0.054 0.000 1.159 185 E HN 0.019 nan 8.360 nan 0.000 0.401 186 D N 0.758 121.157 120.400 -0.002 0.000 2.382 186 D HA 0.202 4.842 4.640 -0.001 0.000 0.240 186 D C -0.367 175.945 176.300 0.019 0.000 1.146 186 D CA 0.498 54.507 54.000 0.016 0.000 0.897 186 D CB 0.623 41.430 40.800 0.012 0.000 1.197 186 D HN 0.114 nan 8.370 nan 0.000 0.432 187 T N 0.358 114.945 114.554 0.055 0.000 2.861 187 T HA 0.444 4.793 4.350 -0.001 0.000 0.287 187 T C -0.466 174.287 174.700 0.089 0.000 1.003 187 T CA -0.667 61.479 62.100 0.077 0.000 0.977 187 T CB 1.650 70.618 68.868 0.166 0.000 0.996 187 T HN -0.020 nan 8.240 nan 0.000 0.448 188 V N 4.297 124.260 119.914 0.082 0.000 2.350 188 V HA 0.456 4.576 4.120 -0.001 0.000 0.285 188 V C -0.317 175.849 176.094 0.120 0.000 1.014 188 V CA -0.733 61.622 62.300 0.092 0.000 0.831 188 V CB 1.043 32.901 31.823 0.059 0.000 1.000 188 V HN 0.790 nan 8.190 nan 0.000 0.433 189 I N 5.693 126.366 120.570 0.172 0.000 2.304 189 I HA 0.477 4.646 4.170 -0.001 0.000 0.291 189 I C 0.329 176.579 176.117 0.223 0.000 1.018 189 I CA -0.291 61.125 61.300 0.193 0.000 1.260 189 I CB 0.856 38.974 38.000 0.197 0.000 1.390 189 I HN 0.385 nan 8.210 nan 0.000 0.475 190 R N 7.238 127.834 120.500 0.160 0.000 2.295 190 R HA 0.422 4.762 4.340 -0.001 0.000 0.324 190 R C -0.789 175.600 176.300 0.148 0.000 0.968 190 R CA -0.888 55.297 56.100 0.141 0.000 0.837 190 R CB 1.057 31.410 30.300 0.088 0.000 1.133 190 R HN 0.445 nan 8.270 nan 0.000 0.450 191 I N 5.555 126.232 120.570 0.179 0.000 2.471 191 I HA 0.051 4.220 4.170 -0.001 0.000 0.286 191 I C 1.595 177.774 176.117 0.102 0.000 1.079 191 I CA 0.077 61.476 61.300 0.166 0.000 1.398 191 I CB 0.882 39.016 38.000 0.224 0.000 1.403 191 I HN 0.505 nan 8.210 nan 0.000 0.530 192 K N 3.746 124.186 120.400 0.068 0.000 2.057 192 K HA -0.055 4.265 4.320 -0.001 0.000 0.207 192 K C 1.274 177.896 176.600 0.037 0.000 1.049 192 K CA 1.381 57.689 56.287 0.036 0.000 0.931 192 K CB 0.197 32.695 32.500 -0.003 0.000 0.714 192 K HN 0.923 nan 8.250 nan 0.000 0.440 193 G N -0.085 108.744 108.800 0.047 0.000 3.535 193 G HA2 0.031 3.991 3.960 -0.001 0.000 0.169 193 G HA3 0.031 3.991 3.960 -0.001 0.000 0.169 193 G C -1.249 173.689 174.900 0.063 0.000 1.241 193 G CA -0.530 44.597 45.100 0.045 0.000 1.334 193 G HN -0.021 nan 8.290 nan 0.000 0.717 194 D N 0.525 120.959 120.400 0.057 0.000 2.362 194 D HA 0.480 5.120 4.640 -0.001 0.000 0.242 194 D C -0.560 175.795 176.300 0.092 0.000 1.132 194 D CA 0.160 54.200 54.000 0.068 0.000 0.907 194 D CB 2.074 42.908 40.800 0.058 0.000 1.195 194 D HN 0.228 nan 8.370 nan 0.000 0.429 195 L N 2.377 123.658 121.223 0.098 0.000 2.372 195 L HA 0.340 4.679 4.340 -0.001 0.000 0.274 195 L C -0.653 176.275 176.870 0.097 0.000 0.988 195 L CA -0.801 54.110 54.840 0.118 0.000 0.833 195 L CB 1.398 43.553 42.059 0.160 0.000 1.236 195 L HN 0.209 nan 8.230 nan 0.000 0.410 196 V N 1.683 121.656 119.914 0.099 0.000 2.973 196 V HA 0.649 4.768 4.120 -0.001 0.000 0.314 196 V C 0.785 176.944 176.094 0.109 0.000 1.066 196 V CA -0.120 62.239 62.300 0.098 0.000 1.021 196 V CB 1.190 33.075 31.823 0.103 0.000 1.076 196 V HN 0.915 nan 8.190 nan 0.000 0.462 197 S N -0.139 115.643 115.700 0.138 0.000 3.614 197 S HA -0.231 4.239 4.470 -0.001 0.000 0.360 197 S C 1.297 176.035 174.600 0.229 0.000 1.023 197 S CA 1.348 59.681 58.200 0.221 0.000 1.114 197 S CB -1.488 61.835 63.200 0.205 0.000 0.907 197 S HN 1.107 nan 8.310 nan 0.000 0.470 198 K N 1.501 121.978 120.400 0.129 0.000 2.074 198 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 198 K C -1.095 175.549 176.600 0.074 0.000 1.048 198 K CA 1.877 58.207 56.287 0.070 0.000 0.926 198 K CB -0.558 31.900 32.500 -0.071 0.000 0.713 198 K HN 0.378 nan 8.250 nan 0.000 0.444 199 P HA -0.144 nan 4.420 nan 0.000 0.221 199 P C 0.308 177.557 177.300 -0.084 0.000 1.145 199 P CA 1.161 64.230 63.100 -0.052 0.000 0.795 199 P CB -0.061 31.557 31.700 -0.136 0.000 0.775 200 Y N -1.357 118.977 120.300 0.057 0.000 2.439 200 Y HA -0.090 4.460 4.550 -0.001 0.000 0.292 200 Y C 2.188 178.120 175.900 0.053 0.000 1.130 200 Y CA 0.369 58.495 58.100 0.043 0.000 1.254 200 Y CB -0.599 37.869 38.460 0.014 0.000 1.000 200 Y HN -0.080 nan 8.280 nan 0.000 0.554 201 I N -0.118 120.581 120.570 0.215 0.000 2.353 201 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 201 I C 1.557 177.788 176.117 0.191 0.000 1.119 201 I CA 1.250 62.664 61.300 0.189 0.000 1.417 201 I CB -0.989 37.179 38.000 0.280 0.000 1.078 201 I HN 0.232 nan 8.210 nan 0.000 0.421 202 D N 0.922 121.443 120.400 0.201 0.000 2.178 202 D HA -0.103 4.537 4.640 -0.001 0.000 0.202 202 D C 2.372 178.738 176.300 0.110 0.000 0.974 202 D CA 0.986 55.088 54.000 0.170 0.000 0.841 202 D CB 0.001 40.888 40.800 0.145 0.000 0.953 202 D HN 0.318 nan 8.370 nan 0.000 0.478 203 I N 0.842 121.464 120.570 0.086 0.000 2.179 203 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 203 I C 2.274 178.444 176.117 0.088 0.000 1.088 203 I CA 1.047 62.395 61.300 0.081 0.000 1.357 203 I CB -0.443 37.608 38.000 0.085 0.000 1.051 203 I HN -0.024 nan 8.210 nan 0.000 0.409 204 T N 1.577 116.183 114.554 0.086 0.000 2.684 204 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 204 T C 1.954 176.687 174.700 0.055 0.000 1.036 204 T CA 1.384 63.513 62.100 0.048 0.000 1.148 204 T CB -0.379 68.506 68.868 0.027 0.000 0.863 204 T HN 0.245 nan 8.240 nan 0.000 0.436 205 L N 1.387 122.656 121.223 0.077 0.000 2.131 205 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 205 L C 2.747 179.676 176.870 0.097 0.000 1.092 205 L CA 0.880 55.773 54.840 0.088 0.000 0.759 205 L CB -0.614 41.506 42.059 0.101 0.000 0.903 205 L HN 0.292 nan 8.230 nan 0.000 0.435 206 N N 0.669 119.428 118.700 0.099 0.000 2.084 206 N HA -0.177 4.562 4.740 -0.001 0.000 0.190 206 N C 1.862 177.447 175.510 0.125 0.000 1.030 206 N CA 1.353 54.468 53.050 0.108 0.000 0.849 206 N CB 0.025 38.577 38.487 0.108 0.000 1.012 206 N HN 0.178 nan 8.380 nan 0.000 0.423 207 L N 0.936 122.226 121.223 0.111 0.000 2.046 207 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 207 L C 2.487 179.453 176.870 0.160 0.000 1.077 207 L CA 1.068 55.974 54.840 0.109 0.000 0.747 207 L CB -0.983 41.084 42.059 0.012 0.000 0.896 207 L HN 0.288 nan 8.230 nan 0.000 0.432 208 M N -0.561 119.111 119.600 0.120 0.000 2.108 208 M HA -0.273 4.207 4.480 -0.001 0.000 0.261 208 M C 2.255 178.713 176.300 0.263 0.000 1.066 208 M CA 1.736 57.164 55.300 0.213 0.000 1.107 208 M CB -0.356 32.367 32.600 0.206 0.000 1.356 208 M HN 0.109 nan 8.290 nan 0.000 0.406 209 K N -0.246 120.258 120.400 0.174 0.000 2.057 209 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 209 K C 1.735 178.407 176.600 0.120 0.000 1.049 209 K CA 1.697 58.065 56.287 0.135 0.000 0.931 209 K CB -0.059 32.499 32.500 0.097 0.000 0.714 209 K HN 0.211 nan 8.250 nan 0.000 0.440 210 T N 0.303 114.926 114.554 0.115 0.000 2.759 210 T HA -0.116 4.234 4.350 -0.001 0.000 0.269 210 T C 0.901 175.517 174.700 -0.141 0.000 1.042 210 T CA 1.235 63.335 62.100 0.000 0.000 1.140 210 T CB -0.193 68.656 68.868 -0.031 0.000 0.864 210 T HN 0.186 nan 8.240 nan 0.000 0.455 211 F N 0.605 120.563 119.950 0.013 0.000 2.664 211 F HA 0.381 4.907 4.527 -0.001 0.000 0.301 211 F C 1.719 177.640 175.800 0.203 0.000 1.126 211 F CA -0.099 57.948 58.000 0.077 0.000 1.373 211 F CB -0.063 38.924 39.000 -0.021 0.000 1.042 211 F HN 0.265 nan 8.300 nan 0.000 0.535 212 G N 0.202 109.127 108.800 0.208 0.000 2.141 212 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.242 212 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.242 212 G C -0.331 174.636 174.900 0.111 0.000 0.982 212 G CA -0.001 45.181 45.100 0.137 0.000 0.662 212 G HN 0.160 nan 8.290 nan 0.000 0.527 213 V N 0.442 120.453 119.914 0.162 0.000 2.588 213 V HA 0.662 4.782 4.120 -0.001 0.000 0.304 213 V C -0.067 176.084 176.094 0.097 0.000 1.042 213 V CA -0.776 61.574 62.300 0.084 0.000 0.877 213 V CB 1.886 33.722 31.823 0.022 0.000 0.996 213 V HN 0.365 nan 8.190 nan 0.000 0.425 214 E N 4.227 124.459 120.200 0.054 0.000 2.299 214 E HA 0.761 5.111 4.350 -0.001 0.000 0.265 214 E C -1.015 175.613 176.600 0.045 0.000 0.911 214 E CA -0.742 55.691 56.400 0.054 0.000 0.789 214 E CB 3.109 32.832 29.700 0.038 0.000 1.246 214 E HN 0.709 nan 8.360 nan 0.000 0.427 215 I N -2.584 118.020 120.570 0.055 0.000 3.264 215 I HA 0.513 4.683 4.170 -0.001 0.000 0.315 215 I C -0.742 175.400 176.117 0.042 0.000 1.154 215 I CA -0.983 60.354 61.300 0.062 0.000 0.962 215 I CB 2.126 40.189 38.000 0.105 0.000 1.265 215 I HN 0.388 nan 8.210 nan 0.000 0.463 216 E N 2.651 122.869 120.200 0.031 0.000 2.081 216 E HA 0.188 4.537 4.350 -0.001 0.000 0.281 216 E C -1.177 175.368 176.600 -0.092 0.000 0.986 216 E CA -0.512 55.868 56.400 -0.032 0.000 0.796 216 E CB 0.792 30.470 29.700 -0.037 0.000 1.085 216 E HN 0.560 nan 8.360 nan 0.000 0.398 217 N N 4.338 122.923 118.700 -0.193 0.000 2.439 217 N HA 0.041 4.781 4.740 -0.001 0.000 0.249 217 N C -1.186 173.996 175.510 -0.546 0.000 1.003 217 N CA -0.132 52.629 53.050 -0.483 0.000 0.942 217 N CB 0.941 39.160 38.487 -0.447 0.000 1.115 217 N HN 0.474 nan 8.380 nan 0.000 0.505 218 Q N 2.891 122.341 119.800 -0.584 0.000 2.571 218 Q HA 0.154 4.494 4.340 -0.001 0.000 0.222 218 Q C -0.647 175.161 176.000 -0.320 0.000 1.167 218 Q CA -0.455 55.112 55.803 -0.393 0.000 0.966 218 Q CB -0.084 28.532 28.738 -0.203 0.000 1.274 218 Q HN 0.699 nan 8.270 nan 0.000 0.552 219 H N 0.008 118.944 119.070 -0.224 0.000 2.690 219 H HA -0.266 4.290 4.556 -0.001 0.000 0.309 219 H C -0.815 174.566 175.328 0.088 0.000 1.138 219 H CA 0.912 56.944 56.048 -0.028 0.000 1.142 219 H CB -2.062 27.706 29.762 0.010 0.000 1.410 219 H HN 0.766 nan 8.280 nan 0.000 0.409 220 Y N -2.996 117.161 120.300 -0.239 0.000 4.538 220 Y HA -0.390 4.159 4.550 -0.001 0.000 0.225 220 Y C 1.519 177.393 175.900 -0.043 0.000 1.074 220 Y CA 1.335 59.343 58.100 -0.154 0.000 1.942 220 Y CB -1.426 37.110 38.460 0.127 0.000 1.618 220 Y HN 0.549 nan 8.280 nan 0.000 0.642 221 Q N -0.238 119.540 119.800 -0.038 0.000 2.402 221 Q HA 0.166 4.506 4.340 -0.001 0.000 0.231 221 Q C 0.614 176.626 176.000 0.021 0.000 0.888 221 Q CA 0.775 56.612 55.803 0.056 0.000 0.938 221 Q CB 1.013 29.783 28.738 0.053 0.000 1.086 221 Q HN 0.707 nan 8.270 nan 0.000 0.543 222 Q N -0.574 119.114 119.800 -0.187 0.000 2.320 222 Q HA 0.454 4.794 4.340 -0.001 0.000 0.272 222 Q C -1.832 173.962 176.000 -0.345 0.000 1.023 222 Q CA -0.312 55.438 55.803 -0.088 0.000 0.855 222 Q CB 1.586 30.305 28.738 -0.033 0.000 1.367 222 Q HN -0.087 nan 8.270 nan 0.000 0.406 223 F N 1.964 121.919 119.950 0.008 0.000 2.493 223 F HA 0.517 5.043 4.527 -0.001 0.000 0.329 223 F C -0.511 175.292 175.800 0.005 0.000 1.126 223 F CA -0.844 57.149 58.000 -0.011 0.000 0.937 223 F CB 1.989 40.987 39.000 -0.004 0.000 1.146 223 F HN 0.233 nan 8.300 nan 0.000 0.442 224 V N 4.658 124.645 119.914 0.121 0.000 2.370 224 V HA 0.528 4.648 4.120 -0.001 0.000 0.279 224 V C -0.427 175.719 176.094 0.087 0.000 1.029 224 V CA -0.699 61.650 62.300 0.082 0.000 0.870 224 V CB 1.487 33.327 31.823 0.029 0.000 0.984 224 V HN 0.522 nan 8.190 nan 0.000 0.451 225 V N 5.426 125.393 119.914 0.088 0.000 2.495 225 V HA 0.431 4.550 4.120 -0.001 0.000 0.298 225 V C 0.023 176.146 176.094 0.049 0.000 1.031 225 V CA -1.135 61.209 62.300 0.074 0.000 0.871 225 V CB 1.844 33.722 31.823 0.092 0.000 0.988 225 V HN 0.783 nan 8.190 nan 0.000 0.432 226 K N 2.851 123.269 120.400 0.029 0.000 2.234 226 K HA 0.552 4.872 4.320 -0.001 0.000 0.282 226 K C 0.613 177.220 176.600 0.011 0.000 1.039 226 K CA -0.109 56.187 56.287 0.015 0.000 0.928 226 K CB 1.501 34.003 32.500 0.003 0.000 1.039 226 K HN 0.903 nan 8.250 nan 0.000 0.470 227 G N -0.071 108.738 108.800 0.015 0.000 2.557 227 G HA2 0.414 4.374 3.960 -0.001 0.000 0.292 227 G HA3 0.414 4.374 3.960 -0.001 0.000 0.292 227 G C 0.581 175.481 174.900 0.000 0.000 1.237 227 G CA -0.171 44.939 45.100 0.018 0.000 0.978 227 G HN 0.747 nan 8.290 nan 0.000 0.498 228 G N -1.669 107.133 108.800 0.003 0.000 2.153 228 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.252 228 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.252 228 G C 0.403 175.289 174.900 -0.023 0.000 0.994 228 G CA 0.830 45.928 45.100 -0.002 0.000 0.698 228 G HN 0.760 nan 8.290 nan 0.000 0.521 229 Q N -0.476 119.293 119.800 -0.053 0.000 2.185 229 Q HA 0.708 5.048 4.340 -0.001 0.000 0.225 229 Q C -0.204 175.730 176.000 -0.111 0.000 0.983 229 Q CA -0.194 55.551 55.803 -0.097 0.000 0.950 229 Q CB 1.347 29.994 28.738 -0.152 0.000 1.176 229 Q HN 0.245 nan 8.270 nan 0.000 0.510 230 S N -0.148 115.476 115.700 -0.127 0.000 2.547 230 S HA 0.410 4.880 4.470 -0.001 0.000 0.281 230 S C -1.506 173.063 174.600 -0.050 0.000 1.118 230 S CA -0.676 57.501 58.200 -0.038 0.000 0.947 230 S CB 0.601 63.803 63.200 0.004 0.000 1.053 230 S HN 0.321 nan 8.310 nan 0.000 0.482 231 Y N 1.956 122.359 120.300 0.172 0.000 2.304 231 Y HA 0.420 4.970 4.550 -0.001 0.000 0.327 231 Y C 0.879 176.924 175.900 0.242 0.000 1.209 231 Y CA -0.056 58.156 58.100 0.188 0.000 1.299 231 Y CB 0.658 39.212 38.460 0.157 0.000 1.249 231 Y HN 0.395 nan 8.280 nan 0.000 0.519 232 Q N 0.980 121.012 119.800 0.386 0.000 2.356 232 Q HA 0.236 4.575 4.340 -0.001 0.000 0.270 232 Q C -0.524 175.576 176.000 0.167 0.000 1.058 232 Q CA -0.840 55.108 55.803 0.242 0.000 0.802 232 Q CB 2.294 31.101 28.738 0.115 0.000 1.303 232 Q HN 0.697 nan 8.270 nan 0.000 0.444 233 S N 3.064 118.844 115.700 0.135 0.000 2.546 233 S HA 0.095 4.565 4.470 -0.001 0.000 0.290 233 S C -1.386 173.130 174.600 -0.140 0.000 1.290 233 S CA -0.564 57.644 58.200 0.013 0.000 1.069 233 S CB 0.344 63.581 63.200 0.062 0.000 0.846 233 S HN 0.393 nan 8.310 nan 0.000 0.495 234 P HA 0.256 nan 4.420 nan 0.000 0.255 234 P C 1.053 178.285 177.300 -0.113 0.000 1.248 234 P CA 0.692 63.626 63.100 -0.276 0.000 0.807 234 P CB -0.432 30.983 31.700 -0.475 0.000 1.150 235 G N 0.866 109.625 108.800 -0.069 0.000 2.650 235 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.264 235 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.264 235 G C -0.099 174.812 174.900 0.018 0.000 1.263 235 G CA 0.189 45.284 45.100 -0.010 0.000 0.960 235 G HN 0.511 nan 8.290 nan 0.000 0.548 236 T N -1.593 112.980 114.554 0.032 0.000 2.845 236 T HA 0.596 4.946 4.350 -0.001 0.000 0.288 236 T C -0.757 174.004 174.700 0.102 0.000 0.980 236 T CA 0.171 62.305 62.100 0.058 0.000 1.071 236 T CB 2.133 71.019 68.868 0.031 0.000 0.941 236 T HN 1.478 nan 8.240 nan 0.000 0.487 237 Y N 2.866 123.153 120.300 -0.022 0.000 2.386 237 Y HA 0.565 5.114 4.550 -0.001 0.000 0.334 237 Y C -1.487 174.417 175.900 0.006 0.000 1.002 237 Y CA -1.782 56.306 58.100 -0.020 0.000 1.068 237 Y CB 1.618 40.065 38.460 -0.021 0.000 1.203 237 Y HN 0.826 nan 8.280 nan 0.000 0.443 238 L N 7.370 128.254 121.223 -0.565 0.000 2.260 238 L HA 0.543 4.882 4.340 -0.001 0.000 0.289 238 L C -1.165 175.381 176.870 -0.539 0.000 1.057 238 L CA -0.408 54.197 54.840 -0.392 0.000 0.811 238 L CB 0.769 42.671 42.059 -0.262 0.000 1.184 238 L HN 0.507 nan 8.230 nan 0.000 0.429 239 V N 5.578 125.374 119.914 -0.197 0.000 2.521 239 V HA 0.119 4.238 4.120 -0.001 0.000 0.286 239 V C 0.701 176.758 176.094 -0.061 0.000 1.034 239 V CA -0.484 61.792 62.300 -0.039 0.000 1.045 239 V CB 0.403 32.269 31.823 0.072 0.000 0.974 239 V HN 0.757 nan 8.190 nan 0.000 0.480 240 E N 2.853 123.031 120.200 -0.037 0.000 2.418 240 E HA 0.231 4.581 4.350 -0.001 0.000 0.261 240 E C 0.789 177.383 176.600 -0.010 0.000 1.070 240 E CA 0.212 56.599 56.400 -0.022 0.000 0.931 240 E CB 0.618 30.322 29.700 0.007 0.000 0.954 240 E HN 0.875 nan 8.360 nan 0.000 0.439 241 G N 1.606 110.399 108.800 -0.011 0.000 2.614 241 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.239 241 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.239 241 G C -0.257 174.635 174.900 -0.013 0.000 1.240 241 G CA -0.426 44.663 45.100 -0.018 0.000 0.842 241 G HN 0.506 nan 8.290 nan 0.000 0.584 242 D N 1.153 121.530 120.400 -0.039 0.000 2.325 242 D HA 0.288 4.928 4.640 -0.001 0.000 0.251 242 D C 1.268 177.559 176.300 -0.015 0.000 1.196 242 D CA 0.088 54.070 54.000 -0.029 0.000 0.866 242 D CB 1.416 42.175 40.800 -0.068 0.000 1.101 242 D HN 0.270 nan 8.370 nan 0.000 0.476 243 A N 3.162 125.979 122.820 -0.005 0.000 2.014 243 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 243 A C 2.179 179.708 177.584 -0.091 0.000 1.163 243 A CA 0.933 52.960 52.037 -0.017 0.000 0.652 243 A CB 0.073 19.078 19.000 0.008 0.000 0.808 243 A HN 0.552 nan 8.150 nan 0.000 0.449 244 S N 0.181 115.831 115.700 -0.083 0.000 2.371 244 S HA -0.089 4.380 4.470 -0.001 0.000 0.224 244 S C 2.193 176.663 174.600 -0.215 0.000 1.029 244 S CA 1.331 59.427 58.200 -0.173 0.000 0.978 244 S CB -0.253 62.914 63.200 -0.054 0.000 0.833 244 S HN 0.617 nan 8.310 nan 0.000 0.466 245 S N 1.982 117.674 115.700 -0.013 0.000 2.399 245 S HA -0.015 4.455 4.470 -0.001 0.000 0.231 245 S C 2.159 176.857 174.600 0.163 0.000 1.022 245 S CA 0.888 59.206 58.200 0.196 0.000 0.983 245 S CB -0.420 62.789 63.200 0.016 0.000 0.803 245 S HN 0.602 nan 8.310 nan 0.000 0.480 246 A N 1.841 124.685 122.820 0.040 0.000 2.015 246 A HA -0.071 4.249 4.320 -0.001 0.000 0.219 246 A C 2.314 179.825 177.584 -0.120 0.000 1.163 246 A CA 1.635 53.740 52.037 0.113 0.000 0.646 246 A CB -0.868 18.175 19.000 0.070 0.000 0.806 246 A HN 0.615 nan 8.150 nan 0.000 0.448 247 S N -0.655 114.720 115.700 -0.542 0.000 2.383 247 S HA -0.262 4.207 4.470 -0.001 0.000 0.229 247 S C 1.822 175.974 174.600 -0.747 0.000 1.030 247 S CA 1.658 59.237 58.200 -1.035 0.000 1.002 247 S CB -0.936 61.132 63.200 -1.887 0.000 0.829 247 S HN 0.578 nan 8.310 nan 0.000 0.467 248 Y N 1.154 121.200 120.300 -0.423 0.000 2.181 248 Y HA 0.064 4.614 4.550 -0.001 0.000 0.288 248 Y C 2.151 177.889 175.900 -0.270 0.000 1.146 248 Y CA 0.814 58.676 58.100 -0.396 0.000 1.164 248 Y CB -0.977 37.152 38.460 -0.553 0.000 0.982 248 Y HN 0.259 nan 8.280 nan 0.000 0.515 249 F N -0.903 119.161 119.950 0.189 0.000 2.234 249 F HA -0.063 4.463 4.527 -0.001 0.000 0.296 249 F C 2.082 177.928 175.800 0.076 0.000 1.089 249 F CA 0.686 58.757 58.000 0.119 0.000 1.343 249 F CB -1.154 37.911 39.000 0.110 0.000 1.040 249 F HN -0.035 nan 8.300 nan 0.000 0.498 250 L N -0.361 120.997 121.223 0.225 0.000 2.056 250 L HA -0.129 4.210 4.340 -0.001 0.000 0.207 250 L C 2.694 179.664 176.870 0.166 0.000 1.078 250 L CA 1.119 56.065 54.840 0.177 0.000 0.749 250 L CB -1.025 41.154 42.059 0.200 0.000 0.901 250 L HN 0.136 nan 8.230 nan 0.000 0.433 251 A N 0.126 123.079 122.820 0.221 0.000 1.930 251 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 251 A C 2.549 180.175 177.584 0.069 0.000 1.175 251 A CA 1.541 53.684 52.037 0.177 0.000 0.627 251 A CB -0.632 18.517 19.000 0.247 0.000 0.815 251 A HN 0.381 nan 8.150 nan 0.000 0.443 252 A N -0.044 122.822 122.820 0.077 0.000 1.940 252 A HA 0.112 4.431 4.320 -0.001 0.000 0.219 252 A C 2.466 180.048 177.584 -0.004 0.000 1.176 252 A CA 2.139 54.193 52.037 0.028 0.000 0.631 252 A CB -0.916 18.142 19.000 0.097 0.000 0.814 252 A HN 1.043 nan 8.150 nan 0.000 0.446 253 A N -0.339 122.501 122.820 0.033 0.000 1.930 253 A HA 0.245 4.565 4.320 -0.001 0.000 0.217 253 A C 2.451 180.024 177.584 -0.018 0.000 1.175 253 A CA 1.759 53.800 52.037 0.006 0.000 0.627 253 A CB -0.885 18.127 19.000 0.020 0.000 0.815 253 A HN 1.052 nan 8.150 nan 0.000 0.443 254 A N -0.314 122.498 122.820 -0.013 0.000 2.019 254 A HA -0.020 4.300 4.320 -0.001 0.000 0.219 254 A C 2.026 179.581 177.584 -0.048 0.000 1.164 254 A CA 1.526 53.547 52.037 -0.027 0.000 0.644 254 A CB -0.483 18.502 19.000 -0.025 0.000 0.805 254 A HN 0.510 nan 8.150 nan 0.000 0.449 255 I N -2.497 118.015 120.570 -0.096 0.000 2.494 255 I HA 0.041 4.210 4.170 -0.001 0.000 0.250 255 I C 1.679 177.682 176.117 -0.190 0.000 1.112 255 I CA 1.166 62.344 61.300 -0.202 0.000 1.438 255 I CB 0.263 37.988 38.000 -0.458 0.000 1.111 255 I HN 0.063 nan 8.210 nan 0.000 0.431 256 K N 0.523 120.837 120.400 -0.144 0.000 2.665 256 K HA 0.305 4.625 4.320 -0.001 0.000 0.194 256 K C 0.110 176.677 176.600 -0.054 0.000 1.135 256 K CA -0.112 56.112 56.287 -0.105 0.000 1.089 256 K CB 0.715 33.135 32.500 -0.133 0.000 0.817 256 K HN 0.142 nan 8.250 nan 0.000 0.506 257 G N -0.621 108.154 108.800 -0.041 0.000 2.543 257 G HA2 0.542 4.502 3.960 -0.001 0.000 0.290 257 G HA3 0.542 4.502 3.960 -0.001 0.000 0.290 257 G C 0.121 175.009 174.900 -0.021 0.000 1.310 257 G CA -0.016 45.070 45.100 -0.024 0.000 1.025 257 G HN 0.432 nan 8.290 nan 0.000 0.502 258 G N -2.082 106.708 108.800 -0.017 0.000 2.814 258 G HA2 0.203 4.162 3.960 -0.001 0.000 0.677 258 G HA3 0.203 4.162 3.960 -0.001 0.000 0.677 258 G C -0.313 174.576 174.900 -0.018 0.000 1.429 258 G CA -0.024 45.065 45.100 -0.018 0.000 0.868 258 G HN 1.196 nan 8.290 nan 0.000 0.553 259 T N 0.139 114.680 114.554 -0.022 0.000 2.841 259 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 259 T C -0.168 174.517 174.700 -0.026 0.000 0.991 259 T CA -0.385 61.700 62.100 -0.024 0.000 0.966 259 T CB 1.916 70.763 68.868 -0.034 0.000 0.962 259 T HN 1.020 nan 8.240 nan 0.000 0.438 260 V N 3.939 123.846 119.914 -0.012 0.000 2.448 260 V HA 0.526 4.645 4.120 -0.001 0.000 0.295 260 V C -0.024 176.065 176.094 -0.008 0.000 1.025 260 V CA -0.861 61.436 62.300 -0.005 0.000 0.859 260 V CB 1.764 33.614 31.823 0.046 0.000 0.988 260 V HN 0.722 nan 8.190 nan 0.000 0.431 261 K N 4.410 124.787 120.400 -0.039 0.000 2.206 261 K HA 0.751 5.070 4.320 -0.001 0.000 0.264 261 K C -0.909 175.686 176.600 -0.010 0.000 0.967 261 K CA -0.540 55.726 56.287 -0.035 0.000 0.844 261 K CB 1.955 34.375 32.500 -0.133 0.000 1.099 261 K HN 0.596 nan 8.250 nan 0.000 0.441 262 V N 0.627 120.570 119.914 0.049 0.000 2.513 262 V HA 0.602 4.722 4.120 -0.001 0.000 0.299 262 V C -0.250 175.894 176.094 0.084 0.000 1.035 262 V CA -0.590 61.743 62.300 0.055 0.000 0.889 262 V CB 1.073 32.959 31.823 0.105 0.000 0.988 262 V HN 0.897 nan 8.190 nan 0.000 0.440 263 T N 0.472 115.059 114.554 0.054 0.000 2.918 263 T HA 0.819 5.169 4.350 -0.001 0.000 0.286 263 T C 0.895 175.624 174.700 0.048 0.000 1.026 263 T CA 0.081 62.226 62.100 0.075 0.000 1.031 263 T CB 1.377 70.274 68.868 0.049 0.000 1.046 263 T HN 2.411 nan 8.240 nan 0.000 0.479 264 G N 1.111 109.940 108.800 0.049 0.000 2.231 264 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.206 264 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.206 264 G C -0.028 174.888 174.900 0.026 0.000 0.996 264 G CA -0.058 45.055 45.100 0.022 0.000 0.645 264 G HN 1.494 nan 8.290 nan 0.000 0.498 265 I N -2.486 118.112 120.570 0.047 0.000 2.969 265 I HA 0.947 5.117 4.170 -0.001 0.000 0.307 265 I C 0.254 176.414 176.117 0.072 0.000 1.149 265 I CA -0.718 60.616 61.300 0.056 0.000 1.008 265 I CB 2.009 40.047 38.000 0.064 0.000 1.232 265 I HN 0.654 nan 8.210 nan 0.000 0.435 266 G N 3.176 112.036 108.800 0.100 0.000 2.650 266 G HA2 0.297 4.256 3.960 -0.001 0.000 0.310 266 G HA3 0.297 4.256 3.960 -0.001 0.000 0.310 266 G C 0.084 175.124 174.900 0.234 0.000 1.270 266 G CA -0.405 44.771 45.100 0.127 0.000 0.810 266 G HN 0.910 nan 8.290 nan 0.000 0.493 267 R N -0.427 120.189 120.500 0.195 0.000 2.193 267 R HA -0.008 4.332 4.340 -0.001 0.000 0.229 267 R C 0.752 177.012 176.300 -0.067 0.000 1.110 267 R CA 1.592 57.693 56.100 0.002 0.000 0.988 267 R CB -0.214 30.008 30.300 -0.131 0.000 0.871 267 R HN 0.331 nan 8.270 nan 0.000 0.458 268 N N 1.123 119.814 118.700 -0.015 0.000 2.336 268 N HA -0.039 4.701 4.740 -0.001 0.000 0.189 268 N C 0.113 175.625 175.510 0.003 0.000 1.113 268 N CA 0.278 53.315 53.050 -0.021 0.000 0.858 268 N CB 0.553 39.029 38.487 -0.017 0.000 0.970 268 N HN 0.179 nan 8.380 nan 0.000 0.471 269 S N 1.351 117.070 115.700 0.032 0.000 2.563 269 S HA 0.017 4.486 4.470 -0.001 0.000 0.284 269 S C 1.564 176.181 174.600 0.029 0.000 1.331 269 S CA -0.427 57.797 58.200 0.040 0.000 1.047 269 S CB 0.551 63.794 63.200 0.070 0.000 0.859 269 S HN 0.291 nan 8.310 nan 0.000 0.514 270 M N 2.192 121.810 119.600 0.031 0.000 2.541 270 M HA 0.204 4.684 4.480 -0.001 0.000 0.252 270 M C 0.378 176.678 176.300 -0.000 0.000 1.125 270 M CA 0.376 55.691 55.300 0.027 0.000 1.091 270 M CB -0.243 32.388 32.600 0.051 0.000 1.420 270 M HN 0.550 nan 8.290 nan 0.000 0.486 271 Q N 1.520 121.317 119.800 -0.004 0.000 2.304 271 Q HA 0.277 4.616 4.340 -0.001 0.000 0.260 271 Q C 1.239 177.195 176.000 -0.074 0.000 0.965 271 Q CA 0.028 55.795 55.803 -0.060 0.000 0.898 271 Q CB 1.441 30.162 28.738 -0.028 0.000 1.196 271 Q HN 0.519 nan 8.270 nan 0.000 0.402 272 G N 2.517 111.204 108.800 -0.188 0.000 2.443 272 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.219 272 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.219 272 G C 0.562 175.440 174.900 -0.038 0.000 1.131 272 G CA 0.378 45.405 45.100 -0.122 0.000 0.775 272 G HN 0.583 nan 8.290 nan 0.000 0.547 273 D N 0.474 120.836 120.400 -0.064 0.000 2.378 273 D HA -0.070 4.570 4.640 -0.001 0.000 0.222 273 D C 2.557 178.919 176.300 0.103 0.000 0.980 273 D CA 0.239 54.246 54.000 0.012 0.000 0.907 273 D CB -0.147 40.632 40.800 -0.034 0.000 0.899 273 D HN 0.628 nan 8.370 nan 0.000 0.527 274 I N -2.080 118.568 120.570 0.129 0.000 2.756 274 I HA -0.095 4.075 4.170 -0.001 0.000 0.262 274 I C 1.594 177.914 176.117 0.339 0.000 1.225 274 I CA 0.705 62.152 61.300 0.245 0.000 1.472 274 I CB -0.100 38.098 38.000 0.330 0.000 1.094 274 I HN -0.199 nan 8.210 nan 0.000 0.454 275 R N 0.718 121.372 120.500 0.257 0.000 2.328 275 R HA -0.072 4.267 4.340 -0.001 0.000 0.207 275 R C 1.900 178.343 176.300 0.239 0.000 1.056 275 R CA 0.833 57.090 56.100 0.261 0.000 1.016 275 R CB -0.877 29.573 30.300 0.250 0.000 0.872 275 R HN 0.497 nan 8.270 nan 0.000 0.471 276 F N 1.780 121.768 119.950 0.064 0.000 2.161 276 F HA -0.194 4.332 4.527 -0.001 0.000 0.300 276 F C 2.166 177.982 175.800 0.026 0.000 1.089 276 F CA 1.243 59.248 58.000 0.009 0.000 1.282 276 F CB -0.147 38.821 39.000 -0.053 0.000 1.010 276 F HN 0.020 nan 8.300 nan 0.000 0.485 277 A N 0.171 123.046 122.820 0.091 0.000 1.940 277 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 277 A C 1.920 179.487 177.584 -0.028 0.000 1.176 277 A CA 1.999 54.006 52.037 -0.050 0.000 0.631 277 A CB -0.985 17.935 19.000 -0.134 0.000 0.814 277 A HN 0.459 nan 8.150 nan 0.000 0.446 278 D N -0.198 120.266 120.400 0.107 0.000 2.144 278 D HA -0.100 4.540 4.640 -0.001 0.000 0.199 278 D C 2.014 178.303 176.300 -0.018 0.000 0.984 278 D CA 1.401 55.459 54.000 0.097 0.000 0.834 278 D CB -0.473 40.404 40.800 0.129 0.000 0.955 278 D HN 0.271 nan 8.370 nan 0.000 0.465 279 V N 1.009 120.858 119.914 -0.109 0.000 2.358 279 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 279 V C 2.639 178.603 176.094 -0.218 0.000 1.047 279 V CA 1.050 63.252 62.300 -0.163 0.000 1.035 279 V CB -0.516 31.162 31.823 -0.242 0.000 0.658 279 V HN 0.199 nan 8.190 nan 0.000 0.452 280 L N -0.088 120.925 121.223 -0.350 0.000 2.083 280 L HA -0.227 4.113 4.340 -0.001 0.000 0.209 280 L C 2.618 179.413 176.870 -0.124 0.000 1.083 280 L CA 2.042 56.726 54.840 -0.261 0.000 0.752 280 L CB -0.576 41.308 42.059 -0.292 0.000 0.899 280 L HN 0.441 nan 8.230 nan 0.000 0.433 281 E N 0.660 120.809 120.200 -0.086 0.000 2.077 281 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 281 E C 2.116 178.703 176.600 -0.022 0.000 0.989 281 E CA 1.209 57.593 56.400 -0.028 0.000 0.800 281 E CB 0.146 29.859 29.700 0.022 0.000 0.746 281 E HN 0.383 nan 8.360 nan 0.000 0.452 282 K N -0.267 120.116 120.400 -0.028 0.000 2.209 282 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 282 K C 1.995 178.581 176.600 -0.023 0.000 1.048 282 K CA 1.263 57.538 56.287 -0.019 0.000 0.940 282 K CB -0.030 32.460 32.500 -0.017 0.000 0.729 282 K HN 0.265 nan 8.250 nan 0.000 0.451 283 M N -1.000 118.576 119.600 -0.039 0.000 2.558 283 M HA 0.028 4.507 4.480 -0.001 0.000 0.255 283 M C 0.963 177.252 176.300 -0.017 0.000 1.113 283 M CA 0.982 56.265 55.300 -0.029 0.000 1.097 283 M CB 0.687 33.261 32.600 -0.043 0.000 1.426 283 M HN 0.449 nan 8.290 nan 0.000 0.488 284 G N -0.028 108.760 108.800 -0.019 0.000 2.227 284 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.168 284 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.168 284 G C 0.055 174.948 174.900 -0.012 0.000 1.006 284 G CA -0.205 44.889 45.100 -0.010 0.000 0.684 284 G HN 0.600 nan 8.290 nan 0.000 0.489 285 A N 0.049 122.854 122.820 -0.025 0.000 2.271 285 A HA 0.821 5.141 4.320 -0.001 0.000 0.288 285 A C 0.493 178.064 177.584 -0.020 0.000 1.094 285 A CA 0.644 52.665 52.037 -0.027 0.000 0.828 285 A CB 0.658 19.631 19.000 -0.045 0.000 1.091 285 A HN 0.639 nan 8.150 nan 0.000 0.493 286 T N 1.922 116.466 114.554 -0.017 0.000 2.829 286 T HA 0.540 4.890 4.350 -0.001 0.000 0.282 286 T C -0.318 174.365 174.700 -0.028 0.000 0.990 286 T CA -0.096 62.000 62.100 -0.007 0.000 1.028 286 T CB 0.546 69.415 68.868 0.002 0.000 0.951 286 T HN 0.367 nan 8.240 nan 0.000 0.460 287 I N 1.770 122.324 120.570 -0.027 0.000 2.569 287 I HA 0.430 4.599 4.170 -0.001 0.000 0.296 287 I C -0.119 175.949 176.117 -0.083 0.000 1.028 287 I CA -0.789 60.442 61.300 -0.115 0.000 1.082 287 I CB 1.666 39.558 38.000 -0.179 0.000 1.264 287 I HN 0.697 nan 8.210 nan 0.000 0.429 288 C N 6.273 125.493 119.300 -0.133 0.000 2.455 288 C HA 0.711 5.171 4.460 -0.001 0.000 0.320 288 C C -1.171 173.748 174.990 -0.118 0.000 1.226 288 C CA -0.432 58.598 59.018 0.020 0.000 1.569 288 C CB 0.730 28.567 27.740 0.161 0.000 2.200 288 C HN 0.765 nan 8.230 nan 0.000 0.491 289 W N 3.770 125.044 121.300 -0.044 0.000 2.666 289 W HA 0.650 5.309 4.660 -0.001 0.000 0.334 289 W C 0.385 176.599 176.519 -0.508 0.000 1.051 289 W CA -0.011 57.197 57.345 -0.229 0.000 1.224 289 W CB 1.940 31.320 29.460 -0.134 0.000 1.405 289 W HN 1.058 nan 8.180 nan 0.000 0.513 290 G N 0.662 109.036 108.800 -0.709 0.000 3.015 290 G HA2 0.209 4.169 3.960 -0.001 0.000 0.281 290 G HA3 0.209 4.169 3.960 -0.001 0.000 0.281 290 G C -0.616 174.086 174.900 -0.330 0.000 1.386 290 G CA -0.468 44.131 45.100 -0.836 0.000 0.959 290 G HN 0.402 nan 8.290 nan 0.000 0.522 291 D N -1.514 118.789 120.400 -0.162 0.000 2.149 291 D HA -0.029 4.611 4.640 -0.001 0.000 0.201 291 D C 0.782 177.065 176.300 -0.028 0.000 0.972 291 D CA 1.209 55.176 54.000 -0.054 0.000 0.835 291 D CB 0.396 41.190 40.800 -0.009 0.000 0.966 291 D HN 0.284 nan 8.370 nan 0.000 0.476 292 D N -1.612 118.786 120.400 -0.003 0.000 2.650 292 D HA 0.108 4.748 4.640 -0.001 0.000 0.265 292 D C -1.246 175.135 176.300 0.135 0.000 1.339 292 D CA -0.437 53.597 54.000 0.057 0.000 0.816 292 D CB 0.146 40.989 40.800 0.072 0.000 1.091 292 D HN 0.252 nan 8.370 nan 0.000 0.483 293 Y N -1.643 118.685 120.300 0.047 0.000 2.638 293 Y HA 0.639 5.188 4.550 -0.001 0.000 0.335 293 Y C -1.717 174.184 175.900 0.002 0.000 1.155 293 Y CA -1.476 56.634 58.100 0.017 0.000 1.046 293 Y CB 0.999 39.458 38.460 -0.002 0.000 1.303 293 Y HN -0.217 nan 8.280 nan 0.000 0.460 294 I N 2.761 123.416 120.570 0.142 0.000 2.619 294 I HA 0.618 4.787 4.170 -0.001 0.000 0.292 294 I C -0.915 175.237 176.117 0.059 0.000 1.100 294 I CA -0.825 60.409 61.300 -0.110 0.000 1.043 294 I CB 2.532 40.327 38.000 -0.341 0.000 1.239 294 I HN 0.846 nan 8.210 nan 0.000 0.420 295 S N 4.127 119.836 115.700 0.014 0.000 2.599 295 S HA 0.717 5.186 4.470 -0.001 0.000 0.287 295 S C -1.083 173.475 174.600 -0.070 0.000 1.105 295 S CA -0.721 57.485 58.200 0.009 0.000 0.899 295 S CB 2.140 65.361 63.200 0.034 0.000 1.100 295 S HN 0.766 nan 8.310 nan 0.000 0.482 296 C N 2.087 121.363 119.300 -0.039 0.000 2.498 296 C HA 0.854 5.314 4.460 -0.001 0.000 0.316 296 C C -0.447 174.529 174.990 -0.022 0.000 1.209 296 C CA 0.116 59.109 59.018 -0.042 0.000 1.518 296 C CB 0.605 28.331 27.740 -0.024 0.000 2.147 296 C HN 1.002 nan 8.230 nan 0.000 0.483 297 T N 4.360 118.900 114.554 -0.023 0.000 2.841 297 T HA 0.435 4.785 4.350 -0.001 0.000 0.283 297 T C -0.449 174.241 174.700 -0.016 0.000 1.000 297 T CA -0.424 61.666 62.100 -0.017 0.000 0.977 297 T CB 1.201 70.062 68.868 -0.012 0.000 0.979 297 T HN 0.816 nan 8.240 nan 0.000 0.446 298 R N 1.798 122.288 120.500 -0.016 0.000 2.537 298 R HA 0.378 4.717 4.340 -0.001 0.000 0.281 298 R C 0.804 177.098 176.300 -0.010 0.000 0.988 298 R CA 0.819 56.909 56.100 -0.016 0.000 1.077 298 R CB -0.317 29.972 30.300 -0.018 0.000 0.932 298 R HN 0.843 nan 8.270 nan 0.000 0.409 299 G N 3.433 112.227 108.800 -0.009 0.000 2.581 299 G HA2 0.227 4.187 3.960 -0.001 0.000 0.194 299 G HA3 0.227 4.187 3.960 -0.001 0.000 0.194 299 G C -0.782 174.119 174.900 0.001 0.000 1.814 299 G CA 0.218 45.316 45.100 -0.003 0.000 0.745 299 G HN 0.701 nan 8.290 nan 0.000 0.802 300 E N -1.296 118.905 120.200 0.002 0.000 2.450 300 E HA 0.716 5.065 4.350 -0.001 0.000 0.272 300 E C -2.056 174.550 176.600 0.010 0.000 0.967 300 E CA -0.922 55.484 56.400 0.009 0.000 0.818 300 E CB 2.420 32.127 29.700 0.011 0.000 1.401 300 E HN 0.242 nan 8.360 nan 0.000 0.450 301 L N 1.825 123.061 121.223 0.023 0.000 2.457 301 L HA 0.441 4.781 4.340 -0.001 0.000 0.266 301 L C -1.726 175.163 176.870 0.031 0.000 0.979 301 L CA -0.334 54.522 54.840 0.028 0.000 0.857 301 L CB 1.390 43.480 42.059 0.053 0.000 1.213 301 L HN 0.500 nan 8.230 nan 0.000 0.418 302 N N 2.844 121.554 118.700 0.017 0.000 2.361 302 N HA 0.676 5.415 4.740 -0.001 0.000 0.302 302 N C -0.293 175.224 175.510 0.012 0.000 1.074 302 N CA -0.511 52.548 53.050 0.015 0.000 0.850 302 N CB 2.268 40.759 38.487 0.008 0.000 1.228 302 N HN 0.648 nan 8.380 nan 0.000 0.491 303 A N 1.263 124.091 122.820 0.014 0.000 2.466 303 A HA 0.398 4.718 4.320 -0.001 0.000 0.238 303 A C 0.259 177.846 177.584 0.005 0.000 1.074 303 A CA 0.199 52.243 52.037 0.012 0.000 0.774 303 A CB -0.338 18.668 19.000 0.011 0.000 1.015 303 A HN 0.668 nan 8.150 nan 0.000 0.498 304 I N -2.047 118.526 120.570 0.004 0.000 3.042 304 I HA 0.730 4.900 4.170 -0.001 0.000 0.310 304 I C -0.982 175.135 176.117 0.001 0.000 1.117 304 I CA -0.942 60.358 61.300 -0.000 0.000 1.003 304 I CB 2.378 40.376 38.000 -0.004 0.000 1.228 304 I HN 0.382 nan 8.210 nan 0.000 0.443 305 D N 4.229 124.626 120.400 -0.004 0.000 2.473 305 D HA 0.625 5.265 4.640 -0.001 0.000 0.253 305 D C -1.390 174.905 176.300 -0.008 0.000 1.233 305 D CA -0.099 53.894 54.000 -0.012 0.000 0.908 305 D CB 0.994 41.780 40.800 -0.024 0.000 1.170 305 D HN 0.700 nan 8.370 nan 0.000 0.558 306 M N 1.454 121.055 119.600 0.001 0.000 2.531 306 M HA 0.218 4.698 4.480 -0.001 0.000 0.286 306 M C -0.848 175.469 176.300 0.029 0.000 1.232 306 M CA -1.018 54.294 55.300 0.020 0.000 0.877 306 M CB 2.604 35.233 32.600 0.048 0.000 1.726 306 M HN 0.114 nan 8.290 nan 0.000 0.463 307 D N 2.768 123.194 120.400 0.044 0.000 2.343 307 D HA 0.185 4.825 4.640 -0.001 0.000 0.255 307 D C -0.224 176.168 176.300 0.155 0.000 1.187 307 D CA 0.167 54.203 54.000 0.060 0.000 0.875 307 D CB 0.943 41.771 40.800 0.046 0.000 1.136 307 D HN 0.480 nan 8.370 nan 0.000 0.469 308 M N 3.450 123.105 119.600 0.092 0.000 2.576 308 M HA 0.025 4.504 4.480 -0.001 0.000 0.322 308 M C 1.323 177.646 176.300 0.038 0.000 1.184 308 M CA -0.239 55.094 55.300 0.055 0.000 0.967 308 M CB -0.702 31.895 32.600 -0.006 0.000 1.372 308 M HN 0.467 nan 8.290 nan 0.000 0.509 309 N N 1.492 120.279 118.700 0.145 0.000 2.272 309 N HA -0.195 4.544 4.740 -0.001 0.000 0.185 309 N C 1.441 177.051 175.510 0.167 0.000 1.014 309 N CA 1.210 54.338 53.050 0.131 0.000 0.870 309 N CB 0.082 38.642 38.487 0.122 0.000 0.975 309 N HN 0.534 nan 8.380 nan 0.000 0.433 310 H N 0.086 119.196 119.070 0.066 0.000 2.548 310 H HA 0.044 4.600 4.556 -0.001 0.000 0.268 310 H C 1.009 176.390 175.328 0.087 0.000 0.975 310 H CA 0.374 56.458 56.048 0.061 0.000 1.195 310 H CB -0.224 29.552 29.762 0.024 0.000 1.397 310 H HN 0.343 nan 8.280 nan 0.000 0.572 311 I N -1.672 118.720 120.570 -0.298 0.000 2.908 311 I HA 0.285 4.455 4.170 -0.001 0.000 0.319 311 I C -2.331 173.811 176.117 0.041 0.000 1.471 311 I CA -2.019 59.201 61.300 -0.134 0.000 0.809 311 I CB 1.798 39.657 38.000 -0.235 0.000 2.186 311 I HN -0.272 nan 8.210 nan 0.000 0.607 312 P HA -0.158 nan 4.420 nan 0.000 0.216 312 P C 0.536 178.011 177.300 0.292 0.000 1.150 312 P CA 1.505 64.792 63.100 0.312 0.000 0.837 312 P CB 0.437 32.306 31.700 0.282 0.000 0.786 313 D N 0.233 120.704 120.400 0.119 0.000 2.106 313 D HA -0.023 4.617 4.640 -0.001 0.000 0.203 313 D C 2.259 178.496 176.300 -0.104 0.000 0.977 313 D CA 1.585 55.562 54.000 -0.037 0.000 0.844 313 D CB -1.062 39.729 40.800 -0.015 0.000 1.002 313 D HN 0.072 nan 8.370 nan 0.000 0.461 314 A N 0.950 123.706 122.820 -0.107 0.000 2.070 314 A HA -0.010 4.310 4.320 -0.001 0.000 0.220 314 A C 2.213 179.767 177.584 -0.050 0.000 1.159 314 A CA 1.844 53.710 52.037 -0.285 0.000 0.656 314 A CB -0.625 18.185 19.000 -0.317 0.000 0.800 314 A HN 0.215 nan 8.150 nan 0.000 0.453 315 A N -0.221 122.684 122.820 0.142 0.000 2.024 315 A HA -0.160 4.159 4.320 -0.001 0.000 0.220 315 A C 2.151 179.937 177.584 0.337 0.000 1.164 315 A CA 1.747 53.956 52.037 0.287 0.000 0.643 315 A CB -0.595 18.608 19.000 0.339 0.000 0.806 315 A HN 0.572 nan 8.150 nan 0.000 0.451 316 M N -0.755 118.946 119.600 0.169 0.000 2.202 316 M HA -0.138 4.342 4.480 -0.001 0.000 0.262 316 M C 2.063 178.368 176.300 0.008 0.000 1.063 316 M CA 1.912 57.188 55.300 -0.040 0.000 1.097 316 M CB -0.816 31.533 32.600 -0.418 0.000 1.382 316 M HN 0.408 nan 8.290 nan 0.000 0.413 317 T N 0.995 115.530 114.554 -0.033 0.000 2.833 317 T HA -0.057 4.292 4.350 -0.001 0.000 0.269 317 T C 1.764 176.554 174.700 0.148 0.000 1.054 317 T CA 0.926 63.015 62.100 -0.019 0.000 1.135 317 T CB -0.134 68.539 68.868 -0.325 0.000 0.869 317 T HN 0.230 nan 8.240 nan 0.000 0.466 318 I N 1.645 122.365 120.570 0.250 0.000 2.394 318 I HA -0.037 4.132 4.170 -0.001 0.000 0.251 318 I C 2.864 179.056 176.117 0.125 0.000 1.136 318 I CA 0.679 62.093 61.300 0.190 0.000 1.425 318 I CB -1.592 36.505 38.000 0.161 0.000 1.079 318 I HN 0.185 nan 8.210 nan 0.000 0.425 319 A N 1.221 124.124 122.820 0.139 0.000 1.902 319 A HA -0.212 4.107 4.320 -0.001 0.000 0.217 319 A C 2.415 179.996 177.584 -0.005 0.000 1.181 319 A CA 2.582 54.681 52.037 0.103 0.000 0.623 319 A CB -1.011 18.103 19.000 0.191 0.000 0.818 319 A HN 0.536 nan 8.150 nan 0.000 0.443 320 T N -2.836 111.667 114.554 -0.085 0.000 2.978 320 T HA 0.296 4.646 4.350 -0.001 0.000 0.262 320 T C 1.929 176.654 174.700 0.041 0.000 1.063 320 T CA 1.118 63.115 62.100 -0.171 0.000 1.140 320 T CB -0.374 68.250 68.868 -0.406 0.000 0.886 320 T HN 0.511 nan 8.240 nan 0.000 0.470 321 A N 1.853 124.744 122.820 0.118 0.000 2.019 321 A HA 0.344 4.663 4.320 -0.001 0.000 0.219 321 A C 2.727 180.439 177.584 0.213 0.000 1.164 321 A CA 1.553 53.729 52.037 0.232 0.000 0.644 321 A CB -1.282 17.813 19.000 0.158 0.000 0.805 321 A HN 0.719 nan 8.150 nan 0.000 0.449 322 A N -0.138 122.739 122.820 0.096 0.000 2.076 322 A HA -0.061 4.258 4.320 -0.001 0.000 0.220 322 A C 1.997 179.576 177.584 -0.009 0.000 1.160 322 A CA 1.384 53.450 52.037 0.049 0.000 0.653 322 A CB -0.603 18.417 19.000 0.032 0.000 0.801 322 A HN 0.513 nan 8.150 nan 0.000 0.455 323 L N -2.268 118.897 121.223 -0.097 0.000 2.265 323 L HA -0.125 4.215 4.340 -0.001 0.000 0.215 323 L C 1.539 178.130 176.870 -0.464 0.000 1.117 323 L CA 0.964 55.604 54.840 -0.332 0.000 0.782 323 L CB -0.342 41.381 42.059 -0.560 0.000 0.914 323 L HN 0.462 nan 8.230 nan 0.000 0.441 324 F N -0.591 119.360 119.950 0.002 0.000 2.695 324 F HA 0.331 4.858 4.527 -0.001 0.000 0.303 324 F C 1.259 177.062 175.800 0.006 0.000 1.091 324 F CA -0.429 57.575 58.000 0.007 0.000 1.300 324 F CB -0.063 38.942 39.000 0.008 0.000 1.071 324 F HN -0.122 nan 8.300 nan 0.000 0.578 325 A N 0.832 123.725 122.820 0.122 0.000 2.279 325 A HA 0.426 4.746 4.320 -0.001 0.000 0.303 325 A C -0.003 177.607 177.584 0.044 0.000 1.108 325 A CA -0.644 51.441 52.037 0.080 0.000 0.830 325 A CB 0.542 19.578 19.000 0.059 0.000 1.106 325 A HN 0.171 nan 8.150 nan 0.000 0.493 326 K N 0.910 121.332 120.400 0.037 0.000 2.285 326 K HA 0.492 4.812 4.320 -0.001 0.000 0.286 326 K C 0.349 176.959 176.600 0.016 0.000 1.072 326 K CA 0.834 57.136 56.287 0.024 0.000 0.913 326 K CB -0.002 32.512 32.500 0.023 0.000 1.067 326 K HN 1.724 nan 8.250 nan 0.000 0.479 327 G N 1.903 110.710 108.800 0.011 0.000 2.498 327 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.651 327 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.651 327 G C -0.948 173.957 174.900 0.008 0.000 1.284 327 G CA -0.933 44.172 45.100 0.008 0.000 0.950 327 G HN 0.493 nan 8.290 nan 0.000 0.511 328 T N 1.521 116.079 114.554 0.008 0.000 2.767 328 T HA 0.621 4.970 4.350 -0.001 0.000 0.288 328 T C 0.406 175.114 174.700 0.013 0.000 0.963 328 T CA 0.332 62.438 62.100 0.011 0.000 1.019 328 T CB 1.237 70.112 68.868 0.012 0.000 0.923 328 T HN 0.704 nan 8.240 nan 0.000 0.468 329 T N 3.577 118.142 114.554 0.018 0.000 2.837 329 T HA 0.521 4.871 4.350 -0.001 0.000 0.285 329 T C 0.017 174.734 174.700 0.029 0.000 0.984 329 T CA -0.440 61.673 62.100 0.021 0.000 1.049 329 T CB 0.953 69.838 68.868 0.028 0.000 0.947 329 T HN 0.512 nan 8.240 nan 0.000 0.472 330 T N 4.030 118.596 114.554 0.020 0.000 2.841 330 T HA 0.527 4.877 4.350 -0.001 0.000 0.285 330 T C -0.614 174.093 174.700 0.012 0.000 0.991 330 T CA -0.617 61.497 62.100 0.024 0.000 0.966 330 T CB 0.613 69.474 68.868 -0.011 0.000 0.962 330 T HN 0.330 nan 8.240 nan 0.000 0.438 331 L N 3.731 124.961 121.223 0.012 0.000 2.305 331 L HA 0.628 4.968 4.340 -0.001 0.000 0.284 331 L C 0.377 177.215 176.870 -0.053 0.000 1.013 331 L CA -0.846 53.972 54.840 -0.037 0.000 0.819 331 L CB 1.497 43.507 42.059 -0.081 0.000 1.227 331 L HN 0.366 nan 8.230 nan 0.000 0.417 332 R N 1.684 122.157 120.500 -0.045 0.000 2.873 332 R HA 0.364 4.703 4.340 -0.001 0.000 0.264 332 R C 0.006 176.281 176.300 -0.042 0.000 1.026 332 R CA -1.046 55.042 56.100 -0.021 0.000 1.002 332 R CB 1.075 31.356 30.300 -0.033 0.000 1.174 332 R HN 0.608 nan 8.270 nan 0.000 0.488 333 N N 1.331 120.026 118.700 -0.007 0.000 2.738 333 N HA -0.152 4.587 4.740 -0.001 0.000 0.249 333 N C -0.570 174.910 175.510 -0.049 0.000 1.047 333 N CA 0.710 53.763 53.050 0.006 0.000 0.707 333 N CB -0.859 37.645 38.487 0.028 0.000 0.937 333 N HN 0.616 nan 8.380 nan 0.000 0.545 334 I N -3.244 117.225 120.570 -0.169 0.000 3.326 334 I HA 0.219 4.388 4.170 -0.001 0.000 0.336 334 I C 1.398 177.346 176.117 -0.281 0.000 1.543 334 I CA -0.901 60.183 61.300 -0.360 0.000 1.013 334 I CB -0.239 37.179 38.000 -0.970 0.000 1.468 334 I HN 0.078 nan 8.210 nan 0.000 0.515 335 Y N 4.136 124.335 120.300 -0.167 0.000 2.151 335 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 335 Y C 2.307 178.187 175.900 -0.032 0.000 1.166 335 Y CA 2.549 60.564 58.100 -0.141 0.000 1.163 335 Y CB -0.191 38.217 38.460 -0.087 0.000 0.974 335 Y HN 0.651 nan 8.280 nan 0.000 0.511 336 N N -1.097 117.541 118.700 -0.102 0.000 2.609 336 N HA -0.197 4.543 4.740 -0.001 0.000 0.190 336 N C 1.099 176.596 175.510 -0.022 0.000 1.157 336 N CA 1.001 53.971 53.050 -0.132 0.000 0.918 336 N CB -1.327 37.196 38.487 0.060 0.000 0.978 336 N HN 0.407 nan 8.380 nan 0.000 0.448 337 W N 1.555 122.716 121.300 -0.233 0.000 2.364 337 W HA 0.049 4.709 4.660 -0.001 0.000 0.281 337 W C 1.884 178.267 176.519 -0.228 0.000 1.219 337 W CA 0.549 57.783 57.345 -0.184 0.000 1.220 337 W CB -0.283 29.086 29.460 -0.152 0.000 1.127 337 W HN 0.218 nan 8.180 nan 0.000 0.556 338 R N -0.159 120.254 120.500 -0.145 0.000 2.235 338 R HA -0.039 4.301 4.340 -0.001 0.000 0.213 338 R C 1.236 177.456 176.300 -0.133 0.000 1.059 338 R CA 1.372 57.356 56.100 -0.193 0.000 0.997 338 R CB -0.445 29.620 30.300 -0.392 0.000 0.884 338 R HN 0.178 nan 8.270 nan 0.000 0.462 339 V N -2.410 117.429 119.914 -0.124 0.000 3.006 339 V HA 0.308 4.428 4.120 -0.001 0.000 0.357 339 V C 0.331 176.417 176.094 -0.014 0.000 1.377 339 V CA -0.410 61.870 62.300 -0.033 0.000 1.198 339 V CB -0.118 31.713 31.823 0.013 0.000 1.216 339 V HN -0.016 nan 8.190 nan 0.000 0.520 340 K N 0.249 120.628 120.400 -0.034 0.000 2.264 340 K HA 0.493 4.813 4.320 -0.001 0.000 0.272 340 K C 1.054 177.640 176.600 -0.023 0.000 1.003 340 K CA -0.294 55.970 56.287 -0.038 0.000 1.266 340 K CB 0.521 32.980 32.500 -0.068 0.000 1.820 340 K HN 0.016 nan 8.250 nan 0.000 0.818 341 E N 0.351 120.540 120.200 -0.018 0.000 2.187 341 E HA -0.156 4.194 4.350 -0.001 0.000 0.199 341 E C 0.482 177.093 176.600 0.018 0.000 1.004 341 E CA 1.369 57.779 56.400 0.015 0.000 0.813 341 E CB 0.084 29.826 29.700 0.070 0.000 0.736 341 E HN 0.308 nan 8.360 nan 0.000 0.468 342 T N -1.676 112.871 114.554 -0.012 0.000 2.731 342 T HA 0.115 4.465 4.350 -0.001 0.000 0.300 342 T C -1.940 172.738 174.700 -0.037 0.000 1.283 342 T CA -0.892 61.210 62.100 0.004 0.000 1.005 342 T CB 1.297 70.184 68.868 0.033 0.000 1.420 342 T HN -0.108 nan 8.240 nan 0.000 0.503 343 D N 1.139 121.531 120.400 -0.014 0.000 2.359 343 D HA 0.235 4.874 4.640 -0.001 0.000 0.250 343 D C 1.127 177.408 176.300 -0.032 0.000 1.264 343 D CA -0.047 53.949 54.000 -0.007 0.000 0.911 343 D CB 0.628 41.446 40.800 0.030 0.000 1.056 343 D HN 0.419 nan 8.370 nan 0.000 0.499 344 R N 2.686 123.152 120.500 -0.056 0.000 2.189 344 R HA 0.019 4.358 4.340 -0.001 0.000 0.218 344 R C 1.948 178.308 176.300 0.101 0.000 1.074 344 R CA 0.561 56.576 56.100 -0.140 0.000 0.991 344 R CB 0.224 30.259 30.300 -0.441 0.000 0.883 344 R HN 0.468 nan 8.270 nan 0.000 0.457 345 L N -0.600 120.787 121.223 0.273 0.000 2.072 345 L HA -0.136 4.203 4.340 -0.001 0.000 0.205 345 L C 2.155 179.086 176.870 0.101 0.000 1.079 345 L CA 1.016 56.014 54.840 0.263 0.000 0.752 345 L CB -0.324 41.795 42.059 0.101 0.000 0.906 345 L HN 0.132 nan 8.230 nan 0.000 0.436 346 F N 0.737 120.662 119.950 -0.042 0.000 2.102 346 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 346 F C 2.386 178.100 175.800 -0.144 0.000 1.105 346 F CA 1.312 59.272 58.000 -0.067 0.000 1.239 346 F CB -0.341 38.623 39.000 -0.060 0.000 0.991 346 F HN -0.010 nan 8.300 nan 0.000 0.474 347 A N 0.262 122.852 122.820 -0.384 0.000 1.873 347 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 347 A C 2.201 179.505 177.584 -0.467 0.000 1.186 347 A CA 1.919 53.464 52.037 -0.821 0.000 0.616 347 A CB -0.956 17.253 19.000 -1.319 0.000 0.823 347 A HN 0.512 nan 8.150 nan 0.000 0.442 348 M N 0.376 119.848 119.600 -0.214 0.000 2.117 348 M HA -0.034 4.445 4.480 -0.001 0.000 0.262 348 M C 2.136 178.451 176.300 0.025 0.000 1.065 348 M CA 1.796 57.108 55.300 0.021 0.000 1.114 348 M CB -0.701 31.983 32.600 0.139 0.000 1.361 348 M HN 0.368 nan 8.290 nan 0.000 0.408 349 A N -1.262 121.521 122.820 -0.062 0.000 1.902 349 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 349 A C 2.206 179.702 177.584 -0.146 0.000 1.181 349 A CA 2.302 54.294 52.037 -0.075 0.000 0.623 349 A CB -1.416 17.529 19.000 -0.092 0.000 0.818 349 A HN 0.572 nan 8.150 nan 0.000 0.443 350 T N 0.099 114.458 114.554 -0.324 0.000 2.708 350 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 350 T C 1.787 176.373 174.700 -0.190 0.000 1.037 350 T CA 1.578 63.487 62.100 -0.319 0.000 1.146 350 T CB -0.218 68.339 68.868 -0.518 0.000 0.865 350 T HN 0.485 nan 8.240 nan 0.000 0.435 351 E N 1.021 121.093 120.200 -0.214 0.000 2.158 351 E HA 0.098 4.447 4.350 -0.001 0.000 0.191 351 E C 2.336 178.891 176.600 -0.074 0.000 0.982 351 E CA 0.403 56.612 56.400 -0.318 0.000 0.823 351 E CB -0.449 28.740 29.700 -0.852 0.000 0.766 351 E HN 0.450 nan 8.360 nan 0.000 0.468 352 L N 0.468 121.792 121.223 0.168 0.000 2.083 352 L HA -0.142 4.197 4.340 -0.001 0.000 0.209 352 L C 2.572 179.489 176.870 0.079 0.000 1.083 352 L CA 1.137 56.120 54.840 0.238 0.000 0.752 352 L CB -0.268 41.891 42.059 0.167 0.000 0.899 352 L HN 0.041 nan 8.230 nan 0.000 0.433 353 R N 0.057 120.565 120.500 0.014 0.000 2.115 353 R HA -0.148 4.191 4.340 -0.001 0.000 0.230 353 R C 2.210 178.501 176.300 -0.015 0.000 1.111 353 R CA 1.008 57.103 56.100 -0.008 0.000 0.976 353 R CB -0.158 30.126 30.300 -0.027 0.000 0.870 353 R HN 0.331 nan 8.270 nan 0.000 0.445 354 K N 0.418 120.797 120.400 -0.035 0.000 2.209 354 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 354 K C 1.741 178.320 176.600 -0.036 0.000 1.048 354 K CA 1.414 57.669 56.287 -0.052 0.000 0.940 354 K CB 0.110 32.546 32.500 -0.105 0.000 0.729 354 K HN 0.170 nan 8.250 nan 0.000 0.451 355 V N -3.654 116.257 119.914 -0.005 0.000 3.633 355 V HA 0.379 4.499 4.120 -0.001 0.000 0.283 355 V C 0.935 177.024 176.094 -0.007 0.000 1.305 355 V CA 0.495 62.794 62.300 -0.002 0.000 1.153 355 V CB -0.012 31.831 31.823 0.034 0.000 0.950 355 V HN 0.381 nan 8.190 nan 0.000 0.432 356 G N -0.483 108.314 108.800 -0.006 0.000 2.211 356 G HA2 0.003 3.962 3.960 -0.001 0.000 0.201 356 G HA3 0.003 3.962 3.960 -0.001 0.000 0.201 356 G C 0.415 175.307 174.900 -0.014 0.000 0.997 356 G CA 0.022 45.116 45.100 -0.010 0.000 0.652 356 G HN 1.459 nan 8.290 nan 0.000 0.500 357 A N 0.236 123.048 122.820 -0.013 0.000 2.386 357 A HA 0.623 4.943 4.320 -0.001 0.000 0.248 357 A C 0.390 177.973 177.584 -0.002 0.000 1.082 357 A CA 0.537 52.566 52.037 -0.013 0.000 0.789 357 A CB 0.517 19.511 19.000 -0.010 0.000 1.025 357 A HN 0.525 nan 8.150 nan 0.000 0.490 358 E N 1.099 121.299 120.200 0.001 0.000 2.174 358 E HA 0.522 4.871 4.350 -0.001 0.000 0.282 358 E C -1.532 175.077 176.600 0.015 0.000 0.992 358 E CA -0.354 56.051 56.400 0.008 0.000 0.803 358 E CB 0.972 30.677 29.700 0.010 0.000 1.090 358 E HN 0.367 nan 8.360 nan 0.000 0.396 359 V N 4.362 124.285 119.914 0.016 0.000 2.638 359 V HA 0.249 4.368 4.120 -0.001 0.000 0.306 359 V C -0.463 175.644 176.094 0.022 0.000 1.052 359 V CA -0.867 61.445 62.300 0.021 0.000 0.885 359 V CB 1.770 33.601 31.823 0.014 0.000 0.999 359 V HN 0.734 nan 8.190 nan 0.000 0.424 360 E N 3.444 123.667 120.200 0.039 0.000 2.109 360 E HA 0.273 4.623 4.350 -0.001 0.000 0.278 360 E C -0.432 176.153 176.600 -0.026 0.000 0.954 360 E CA -0.412 56.010 56.400 0.037 0.000 0.779 360 E CB 1.097 30.862 29.700 0.108 0.000 1.093 360 E HN 0.785 nan 8.360 nan 0.000 0.401 361 E N 4.148 124.310 120.200 -0.062 0.000 1.963 361 E HA 0.236 4.585 4.350 -0.001 0.000 0.274 361 E C -0.241 176.198 176.600 -0.269 0.000 1.061 361 E CA -0.444 55.881 56.400 -0.124 0.000 0.847 361 E CB 0.445 30.122 29.700 -0.039 0.000 1.083 361 E HN 0.669 nan 8.360 nan 0.000 0.402 362 G N 2.074 110.466 108.800 -0.679 0.000 2.599 362 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.264 362 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.264 362 G C 0.520 175.101 174.900 -0.532 0.000 1.200 362 G CA -0.262 44.136 45.100 -1.169 0.000 0.896 362 G HN 0.779 nan 8.290 nan 0.000 0.536 363 H N -0.319 118.564 119.070 -0.313 0.000 2.387 363 H HA -0.108 4.448 4.556 -0.001 0.000 0.299 363 H C 1.060 176.402 175.328 0.022 0.000 1.090 363 H CA 2.237 58.253 56.048 -0.054 0.000 1.332 363 H CB 0.387 30.179 29.762 0.049 0.000 1.386 363 H HN 0.516 nan 8.280 nan 0.000 0.516 364 D N -1.882 118.446 120.400 -0.119 0.000 2.692 364 D HA 0.093 4.732 4.640 -0.001 0.000 0.290 364 D C -0.637 175.655 176.300 -0.014 0.000 1.455 364 D CA -0.502 53.460 54.000 -0.063 0.000 0.796 364 D CB -0.986 39.880 40.800 0.110 0.000 1.131 364 D HN 0.501 nan 8.370 nan 0.000 0.467 365 Y N -1.827 118.392 120.300 -0.134 0.000 2.689 365 Y HA 0.689 5.238 4.550 -0.001 0.000 0.333 365 Y C -1.976 173.838 175.900 -0.142 0.000 1.208 365 Y CA -1.784 56.213 58.100 -0.172 0.000 1.055 365 Y CB 1.317 39.722 38.460 -0.091 0.000 1.304 365 Y HN -0.063 nan 8.280 nan 0.000 0.455 366 I N 1.938 122.533 120.570 0.041 0.000 2.656 366 I HA 0.568 4.738 4.170 -0.001 0.000 0.292 366 I C -1.515 174.690 176.117 0.147 0.000 1.144 366 I CA -1.019 60.290 61.300 0.014 0.000 1.038 366 I CB 1.896 39.879 38.000 -0.029 0.000 1.244 366 I HN 0.887 nan 8.210 nan 0.000 0.420 367 R N 7.931 128.522 120.500 0.152 0.000 2.437 367 R HA 0.685 5.024 4.340 -0.001 0.000 0.310 367 R C -1.836 174.508 176.300 0.073 0.000 0.955 367 R CA -0.554 55.621 56.100 0.125 0.000 0.851 367 R CB 1.317 31.711 30.300 0.157 0.000 1.161 367 R HN 0.628 nan 8.270 nan 0.000 0.446 368 I N 3.348 123.950 120.570 0.052 0.000 2.418 368 I HA 0.257 4.426 4.170 -0.001 0.000 0.287 368 I C -0.502 175.626 176.117 0.019 0.000 1.008 368 I CA -0.598 60.722 61.300 0.034 0.000 1.104 368 I CB 2.421 40.441 38.000 0.033 0.000 1.264 368 I HN 0.509 nan 8.210 nan 0.000 0.438 369 T N 7.401 121.962 114.554 0.012 0.000 2.788 369 T HA 0.357 4.706 4.350 -0.001 0.000 0.296 369 T C -2.445 172.248 174.700 -0.013 0.000 1.009 369 T CA -1.335 60.767 62.100 0.003 0.000 0.949 369 T CB 1.084 69.956 68.868 0.008 0.000 0.946 369 T HN 0.314 nan 8.240 nan 0.000 0.453 370 P HA 0.266 nan 4.420 nan 0.000 0.272 370 P C -2.553 174.720 177.300 -0.046 0.000 1.223 370 P CA -1.359 61.707 63.100 -0.057 0.000 0.784 370 P CB -0.053 31.599 31.700 -0.081 0.000 0.923 371 P HA 0.206 nan 4.420 nan 0.000 0.278 371 P C 0.780 178.058 177.300 -0.037 0.000 1.266 371 P CA -0.245 62.833 63.100 -0.037 0.000 0.807 371 P CB 1.141 32.819 31.700 -0.036 0.000 1.094 372 E N 0.324 120.513 120.200 -0.017 0.000 2.110 372 E HA -0.128 4.221 4.350 -0.001 0.000 0.193 372 E C 0.669 177.263 176.600 -0.009 0.000 0.988 372 E CA 1.557 57.952 56.400 -0.008 0.000 0.804 372 E CB 0.002 29.703 29.700 0.002 0.000 0.745 372 E HN 0.578 nan 8.360 nan 0.000 0.458 373 K N -0.622 119.771 120.400 -0.011 0.000 2.527 373 K HA 0.426 4.745 4.320 -0.001 0.000 0.260 373 K C -0.717 175.873 176.600 -0.017 0.000 0.937 373 K CA -0.643 55.641 56.287 -0.006 0.000 0.826 373 K CB 1.424 33.934 32.500 0.017 0.000 1.359 373 K HN -0.199 nan 8.250 nan 0.000 0.434 374 L N 2.543 123.752 121.223 -0.024 0.000 2.453 374 L HA 0.296 4.636 4.340 -0.001 0.000 0.261 374 L C 0.325 177.212 176.870 0.027 0.000 1.179 374 L CA -0.640 54.186 54.840 -0.023 0.000 0.813 374 L CB 0.517 42.550 42.059 -0.045 0.000 1.110 374 L HN 0.848 nan 8.230 nan 0.000 0.466 375 N N 0.683 119.404 118.700 0.035 0.000 2.381 375 N HA 0.294 5.034 4.740 -0.001 0.000 0.294 375 N C -0.918 174.653 175.510 0.102 0.000 1.216 375 N CA -0.734 52.364 53.050 0.079 0.000 0.803 375 N CB 1.891 40.419 38.487 0.069 0.000 1.372 375 N HN 0.330 nan 8.380 nan 0.000 0.500 376 F N 0.786 120.751 119.950 0.025 0.000 2.518 376 F HA 0.440 4.967 4.527 -0.001 0.000 0.359 376 F C -0.197 175.615 175.800 0.020 0.000 1.118 376 F CA 0.005 58.021 58.000 0.027 0.000 1.287 376 F CB 0.374 39.385 39.000 0.019 0.000 1.132 376 F HN 0.737 nan 8.300 nan 0.000 0.587 377 A N 4.782 126.942 122.820 -1.100 0.000 2.572 377 A HA 0.440 4.759 4.320 -0.001 0.000 0.295 377 A C -1.320 175.642 177.584 -1.037 0.000 1.072 377 A CA -0.847 50.706 52.037 -0.808 0.000 0.691 377 A CB 1.198 19.996 19.000 -0.337 0.000 1.291 377 A HN 0.772 nan 8.150 nan 0.000 0.404 378 E N 1.870 121.756 120.200 -0.524 0.000 2.081 378 E HA 0.435 4.785 4.350 -0.001 0.000 0.281 378 E C -0.892 175.564 176.600 -0.240 0.000 0.986 378 E CA -0.539 55.688 56.400 -0.287 0.000 0.796 378 E CB 0.443 30.102 29.700 -0.068 0.000 1.085 378 E HN 0.473 nan 8.360 nan 0.000 0.398 379 I N 3.662 124.091 120.570 -0.236 0.000 2.342 379 I HA 0.234 4.403 4.170 -0.001 0.000 0.291 379 I C 0.589 176.580 176.117 -0.211 0.000 1.010 379 I CA -0.438 60.699 61.300 -0.272 0.000 1.308 379 I CB 0.585 38.404 38.000 -0.303 0.000 1.400 379 I HN 0.535 nan 8.210 nan 0.000 0.488 380 A N 4.708 127.394 122.820 -0.225 0.000 2.354 380 A HA 0.489 4.809 4.320 -0.001 0.000 0.269 380 A C 0.959 178.461 177.584 -0.136 0.000 1.109 380 A CA -0.179 51.705 52.037 -0.255 0.000 0.800 380 A CB 0.189 18.925 19.000 -0.441 0.000 1.045 380 A HN 0.845 nan 8.150 nan 0.000 0.489 381 T N -2.012 112.484 114.554 -0.098 0.000 3.044 381 T HA 0.225 4.575 4.350 -0.001 0.000 0.260 381 T C 0.103 174.953 174.700 0.249 0.000 1.019 381 T CA 0.422 62.586 62.100 0.106 0.000 0.921 381 T CB -0.666 68.232 68.868 0.049 0.000 1.053 381 T HN 0.824 nan 8.240 nan 0.000 0.533 382 Y N 2.398 122.678 120.300 -0.033 0.000 3.721 382 Y HA -0.278 4.272 4.550 -0.001 0.000 0.218 382 Y C 0.608 176.510 175.900 0.003 0.000 1.188 382 Y CA 0.366 58.460 58.100 -0.009 0.000 1.607 382 Y CB -3.060 35.397 38.460 -0.005 0.000 1.496 382 Y HN 0.368 nan 8.280 nan 0.000 0.626 383 N N -0.431 118.330 118.700 0.101 0.000 2.708 383 N HA -0.218 4.522 4.740 -0.001 0.000 0.249 383 N C -0.660 174.917 175.510 0.112 0.000 1.097 383 N CA 1.599 54.699 53.050 0.084 0.000 0.710 383 N CB -0.559 37.968 38.487 0.066 0.000 1.032 383 N HN 0.681 nan 8.380 nan 0.000 0.551 384 D N -0.564 119.917 120.400 0.135 0.000 2.462 384 D HA 0.166 4.805 4.640 -0.001 0.000 0.245 384 D C 1.426 177.809 176.300 0.138 0.000 1.122 384 D CA -0.581 53.512 54.000 0.154 0.000 0.864 384 D CB 0.354 41.198 40.800 0.073 0.000 1.098 384 D HN 0.415 nan 8.370 nan 0.000 0.541 385 H N 2.708 121.754 119.070 -0.041 0.000 2.362 385 H HA -0.175 4.381 4.556 -0.001 0.000 0.294 385 H C 1.259 176.477 175.328 -0.182 0.000 1.113 385 H CA 1.210 57.203 56.048 -0.091 0.000 1.253 385 H CB 0.127 29.849 29.762 -0.067 0.000 1.363 385 H HN 0.232 nan 8.280 nan 0.000 0.494 386 R N -0.147 120.016 120.500 -0.562 0.000 2.189 386 R HA -0.015 4.325 4.340 -0.001 0.000 0.218 386 R C 2.163 178.301 176.300 -0.270 0.000 1.074 386 R CA 1.056 56.861 56.100 -0.492 0.000 0.991 386 R CB -0.003 29.988 30.300 -0.516 0.000 0.883 386 R HN 0.398 nan 8.270 nan 0.000 0.457 387 M N 0.236 119.752 119.600 -0.140 0.000 2.132 387 M HA -0.048 4.432 4.480 -0.001 0.000 0.263 387 M C 2.434 178.787 176.300 0.090 0.000 1.065 387 M CA 1.419 56.740 55.300 0.035 0.000 1.122 387 M CB -0.882 31.750 32.600 0.053 0.000 1.365 387 M HN 0.144 nan 8.290 nan 0.000 0.411 388 A N 0.126 122.937 122.820 -0.014 0.000 1.877 388 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 388 A C 2.228 179.708 177.584 -0.175 0.000 1.186 388 A CA 1.632 53.682 52.037 0.022 0.000 0.620 388 A CB -0.553 18.493 19.000 0.076 0.000 0.822 388 A HN 0.484 nan 8.150 nan 0.000 0.443 389 M N -1.248 117.979 119.600 -0.623 0.000 2.132 389 M HA -0.148 4.332 4.480 -0.001 0.000 0.263 389 M C 2.390 178.251 176.300 -0.731 0.000 1.065 389 M CA 1.171 55.699 55.300 -1.286 0.000 1.122 389 M CB -0.639 30.536 32.600 -2.374 0.000 1.365 389 M HN 0.535 nan 8.290 nan 0.000 0.411 390 C N -0.136 118.945 119.300 -0.364 0.000 2.429 390 C HA -0.150 4.310 4.460 -0.001 0.000 0.277 390 C C 2.444 177.289 174.990 -0.243 0.000 1.262 390 C CA 0.815 59.739 59.018 -0.157 0.000 1.733 390 C CB -1.070 26.573 27.740 -0.163 0.000 2.010 390 C HN 0.443 nan 8.230 nan 0.000 0.483 391 F N 1.820 121.739 119.950 -0.052 0.000 2.661 391 F HA -0.056 4.471 4.527 -0.001 0.000 0.298 391 F C 2.581 178.420 175.800 0.066 0.000 1.137 391 F CA 1.134 59.141 58.000 0.012 0.000 1.454 391 F CB -0.378 38.616 39.000 -0.010 0.000 1.103 391 F HN 0.268 nan 8.300 nan 0.000 0.577 392 S N 0.251 116.050 115.700 0.166 0.000 2.419 392 S HA -0.186 4.284 4.470 -0.001 0.000 0.233 392 S C 1.857 176.565 174.600 0.181 0.000 1.016 392 S CA 0.969 59.318 58.200 0.248 0.000 0.974 392 S CB -0.875 62.535 63.200 0.350 0.000 0.786 392 S HN 0.478 nan 8.310 nan 0.000 0.492 393 L N 1.071 122.363 121.223 0.115 0.000 2.362 393 L HA 0.017 4.357 4.340 -0.001 0.000 0.219 393 L C 2.389 179.401 176.870 0.238 0.000 1.134 393 L CA 0.370 55.285 54.840 0.124 0.000 0.807 393 L CB -0.678 41.443 42.059 0.103 0.000 0.927 393 L HN 0.245 nan 8.230 nan 0.000 0.447 394 V N 0.537 120.591 119.914 0.233 0.000 2.594 394 V HA -0.273 3.847 4.120 -0.001 0.000 0.253 394 V C 2.635 178.906 176.094 0.296 0.000 1.069 394 V CA 1.701 64.175 62.300 0.290 0.000 1.082 394 V CB -0.735 31.201 31.823 0.188 0.000 0.680 394 V HN 0.524 nan 8.190 nan 0.000 0.469 395 A N -0.510 122.436 122.820 0.209 0.000 2.216 395 A HA 0.058 4.377 4.320 -0.001 0.000 0.214 395 A C 1.523 179.186 177.584 0.130 0.000 1.160 395 A CA 0.654 52.790 52.037 0.165 0.000 0.725 395 A CB -0.497 18.587 19.000 0.140 0.000 0.784 395 A HN 0.553 nan 8.150 nan 0.000 0.472 396 L N 1.414 122.697 121.223 0.100 0.000 2.955 396 L HA 0.168 4.508 4.340 -0.001 0.000 0.238 396 L C 0.629 177.518 176.870 0.031 0.000 1.359 396 L CA -0.071 54.736 54.840 -0.055 0.000 1.214 396 L CB -0.767 41.098 42.059 -0.323 0.000 1.600 396 L HN 0.516 nan 8.230 nan 0.000 0.442 397 S N -3.629 112.185 115.700 0.190 0.000 2.880 397 S HA 0.346 4.815 4.470 -0.001 0.000 0.308 397 S C 0.110 174.805 174.600 0.158 0.000 1.195 397 S CA -0.797 57.565 58.200 0.270 0.000 0.866 397 S CB 1.400 64.826 63.200 0.376 0.000 1.254 397 S HN 0.051 nan 8.310 nan 0.000 0.571 398 D N 1.000 121.484 120.400 0.140 0.000 2.349 398 D HA 0.201 4.840 4.640 -0.001 0.000 0.215 398 D C 0.332 176.695 176.300 0.104 0.000 1.016 398 D CA 0.815 54.876 54.000 0.101 0.000 0.870 398 D CB 0.367 41.216 40.800 0.082 0.000 0.917 398 D HN 0.503 nan 8.370 nan 0.000 0.524 399 T N 1.358 115.990 114.554 0.130 0.000 2.855 399 T HA 0.395 4.745 4.350 -0.001 0.000 0.281 399 T C -2.688 172.117 174.700 0.176 0.000 1.007 399 T CA -2.280 59.910 62.100 0.149 0.000 1.009 399 T CB 2.092 71.057 68.868 0.162 0.000 0.983 399 T HN -0.222 nan 8.240 nan 0.000 0.455 400 P HA 0.417 nan 4.420 nan 0.000 0.274 400 P C -1.127 176.349 177.300 0.292 0.000 1.256 400 P CA -0.489 62.748 63.100 0.228 0.000 0.795 400 P CB 0.908 32.736 31.700 0.214 0.000 1.038 401 V N -0.402 119.637 119.914 0.207 0.000 2.888 401 V HA 0.437 4.556 4.120 -0.001 0.000 0.309 401 V C -0.976 175.156 176.094 0.065 0.000 1.114 401 V CA -0.353 61.971 62.300 0.041 0.000 0.940 401 V CB 2.404 34.254 31.823 0.045 0.000 1.021 401 V HN 0.537 nan 8.190 nan 0.000 0.426 402 T N 7.446 121.953 114.554 -0.078 0.000 2.779 402 T HA 0.590 4.939 4.350 -0.001 0.000 0.280 402 T C -0.547 174.115 174.700 -0.064 0.000 0.987 402 T CA -0.237 61.873 62.100 0.016 0.000 0.966 402 T CB 0.780 69.744 68.868 0.159 0.000 0.933 402 T HN 0.454 nan 8.240 nan 0.000 0.442 403 I N 4.603 125.142 120.570 -0.051 0.000 2.330 403 I HA 0.331 4.500 4.170 -0.001 0.000 0.289 403 I C 0.275 176.355 176.117 -0.062 0.000 1.001 403 I CA -0.687 60.587 61.300 -0.045 0.000 1.193 403 I CB 1.041 39.036 38.000 -0.007 0.000 1.345 403 I HN 0.482 nan 8.210 nan 0.000 0.461 404 L N 5.225 126.412 121.223 -0.061 0.000 2.417 404 L HA 0.151 4.491 4.340 -0.001 0.000 0.268 404 L C 0.678 177.528 176.870 -0.034 0.000 1.158 404 L CA -0.103 54.703 54.840 -0.057 0.000 0.819 404 L CB 0.088 42.100 42.059 -0.079 0.000 1.112 404 L HN 0.624 nan 8.230 nan 0.000 0.458 405 D N 1.728 122.111 120.400 -0.029 0.000 2.735 405 D HA -0.131 4.508 4.640 -0.001 0.000 0.235 405 D C -1.383 174.936 176.300 0.032 0.000 1.175 405 D CA 0.264 54.263 54.000 -0.003 0.000 0.683 405 D CB 0.035 40.834 40.800 -0.002 0.000 1.008 405 D HN 0.356 nan 8.370 nan 0.000 0.416 406 P HA -0.196 nan 4.420 nan 0.000 0.219 406 P C 1.115 178.535 177.300 0.200 0.000 1.146 406 P CA 0.781 63.942 63.100 0.101 0.000 0.808 406 P CB 0.179 31.782 31.700 -0.163 0.000 0.779 407 K N 0.106 120.573 120.400 0.112 0.000 2.515 407 K HA -0.056 4.263 4.320 -0.001 0.000 0.196 407 K C 2.084 178.748 176.600 0.107 0.000 1.038 407 K CA 0.925 57.281 56.287 0.115 0.000 0.967 407 K CB -1.368 31.175 32.500 0.072 0.000 0.780 407 K HN 0.382 nan 8.250 nan 0.000 0.483 408 C N 0.399 119.761 119.300 0.103 0.000 2.437 408 C HA -0.036 4.424 4.460 -0.001 0.000 0.283 408 C C 2.596 177.649 174.990 0.105 0.000 1.424 408 C CA 0.867 59.940 59.018 0.091 0.000 1.782 408 C CB -1.663 26.128 27.740 0.086 0.000 1.833 408 C HN 0.499 nan 8.230 nan 0.000 0.532 409 T N -0.689 113.935 114.554 0.117 0.000 2.977 409 T HA 0.032 4.381 4.350 -0.001 0.000 0.271 409 T C 1.851 176.622 174.700 0.119 0.000 1.105 409 T CA 1.406 63.557 62.100 0.084 0.000 1.116 409 T CB -0.603 68.246 68.868 -0.032 0.000 0.878 409 T HN 0.798 nan 8.240 nan 0.000 0.509 410 A N 1.459 124.342 122.820 0.105 0.000 2.225 410 A HA 0.034 4.353 4.320 -0.001 0.000 0.215 410 A C 2.305 179.910 177.584 0.036 0.000 1.164 410 A CA 1.474 53.566 52.037 0.092 0.000 0.710 410 A CB -0.757 18.289 19.000 0.077 0.000 0.780 410 A HN 0.631 nan 8.150 nan 0.000 0.473 411 K N -0.269 120.112 120.400 -0.032 0.000 2.063 411 K HA -0.176 4.144 4.320 -0.001 0.000 0.208 411 K C 1.594 178.103 176.600 -0.151 0.000 1.048 411 K CA 2.027 58.210 56.287 -0.173 0.000 0.928 411 K CB -0.063 32.150 32.500 -0.478 0.000 0.713 411 K HN 0.621 nan 8.250 nan 0.000 0.442 412 T N -3.876 110.656 114.554 -0.037 0.000 3.041 412 T HA 0.168 4.518 4.350 -0.001 0.000 0.276 412 T C -0.112 174.706 174.700 0.196 0.000 0.948 412 T CA -0.603 61.544 62.100 0.079 0.000 0.885 412 T CB 0.441 69.418 68.868 0.182 0.000 1.175 412 T HN 0.046 nan 8.240 nan 0.000 0.529 413 F N 1.985 121.974 119.950 0.065 0.000 3.020 413 F HA 0.472 4.999 4.527 -0.001 0.000 0.389 413 F C -2.818 173.040 175.800 0.096 0.000 1.265 413 F CA -3.008 55.050 58.000 0.096 0.000 1.195 413 F CB 1.775 40.847 39.000 0.120 0.000 2.250 413 F HN -0.190 nan 8.300 nan 0.000 0.627 414 P HA -0.120 nan 4.420 nan 0.000 0.216 414 P C 0.585 178.010 177.300 0.208 0.000 1.150 414 P CA 1.572 64.807 63.100 0.224 0.000 0.843 414 P CB 0.361 32.158 31.700 0.161 0.000 0.787 415 D N -2.747 117.828 120.400 0.291 0.000 2.370 415 D HA -0.007 4.633 4.640 -0.001 0.000 0.230 415 D C 1.283 177.515 176.300 -0.114 0.000 1.143 415 D CA -0.207 53.887 54.000 0.157 0.000 0.834 415 D CB -0.799 40.131 40.800 0.217 0.000 0.944 415 D HN 0.167 nan 8.370 nan 0.000 0.504 416 Y N 0.773 120.712 120.300 -0.602 0.000 2.069 416 Y HA -0.334 4.216 4.550 -0.001 0.000 0.278 416 Y C 1.561 177.069 175.900 -0.654 0.000 1.175 416 Y CA 1.774 59.151 58.100 -1.204 0.000 1.134 416 Y CB -0.412 37.248 38.460 -1.333 0.000 0.965 416 Y HN -0.079 nan 8.280 nan 0.000 0.498 417 F N 0.473 120.229 119.950 -0.323 0.000 2.234 417 F HA -0.132 4.395 4.527 -0.001 0.000 0.299 417 F C 2.614 178.268 175.800 -0.244 0.000 1.087 417 F CA 1.699 59.524 58.000 -0.291 0.000 1.340 417 F CB -0.642 38.319 39.000 -0.064 0.000 1.031 417 F HN 0.161 nan 8.300 nan 0.000 0.500 418 E N 0.374 120.556 120.200 -0.030 0.000 2.106 418 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 418 E C 1.961 178.496 176.600 -0.109 0.000 0.984 418 E CA 1.004 57.383 56.400 -0.034 0.000 0.806 418 E CB -0.036 29.665 29.700 0.001 0.000 0.750 418 E HN 0.379 nan 8.360 nan 0.000 0.458 419 Q N 0.365 120.050 119.800 -0.191 0.000 2.079 419 Q HA -0.125 4.214 4.340 -0.001 0.000 0.200 419 Q C 2.363 178.196 176.000 -0.278 0.000 0.974 419 Q CA 0.725 56.384 55.803 -0.240 0.000 0.840 419 Q CB -0.476 28.153 28.738 -0.182 0.000 0.898 419 Q HN 0.270 nan 8.270 nan 0.000 0.430 420 L N 0.767 121.825 121.223 -0.274 0.000 2.046 420 L HA -0.057 4.283 4.340 -0.001 0.000 0.208 420 L C 2.111 178.940 176.870 -0.068 0.000 1.077 420 L CA 2.054 56.830 54.840 -0.107 0.000 0.747 420 L CB -0.793 41.084 42.059 -0.304 0.000 0.896 420 L HN 0.110 nan 8.230 nan 0.000 0.432 421 A N -0.390 122.388 122.820 -0.070 0.000 1.972 421 A HA -0.238 4.082 4.320 -0.001 0.000 0.219 421 A C 2.517 180.073 177.584 -0.047 0.000 1.169 421 A CA 1.620 53.640 52.037 -0.028 0.000 0.635 421 A CB -0.676 18.319 19.000 -0.009 0.000 0.810 421 A HN 0.534 nan 8.150 nan 0.000 0.446 422 R N 0.372 120.823 120.500 -0.082 0.000 2.105 422 R HA -0.121 4.218 4.340 -0.001 0.000 0.239 422 R C 1.739 177.989 176.300 -0.083 0.000 1.135 422 R CA 1.950 57.998 56.100 -0.087 0.000 0.967 422 R CB -0.439 29.788 30.300 -0.121 0.000 0.861 422 R HN 0.717 nan 8.270 nan 0.000 0.442 423 I N -1.934 118.582 120.570 -0.091 0.000 3.883 423 I HA 0.232 4.401 4.170 -0.001 0.000 0.326 423 I C -0.286 175.815 176.117 -0.026 0.000 1.283 423 I CA -0.272 60.989 61.300 -0.064 0.000 1.161 423 I CB 0.670 38.629 38.000 -0.069 0.000 1.012 423 I HN -0.152 nan 8.210 nan 0.000 0.421 424 S N 2.673 118.362 115.700 -0.018 0.000 2.499 424 S HA 0.373 4.843 4.470 -0.001 0.000 0.275 424 S C -0.089 174.506 174.600 -0.007 0.000 1.257 424 S CA -0.491 57.707 58.200 -0.002 0.000 1.050 424 S CB 0.683 63.888 63.200 0.009 0.000 0.937 424 S HN 0.311 nan 8.310 nan 0.000 0.490 425 Q N 1.152 120.949 119.800 -0.005 0.000 2.387 425 Q HA 0.574 4.913 4.340 -0.001 0.000 0.273 425 Q C 0.379 176.378 176.000 -0.002 0.000 1.089 425 Q CA -0.733 55.066 55.803 -0.007 0.000 0.824 425 Q CB 1.808 30.539 28.738 -0.011 0.000 1.367 425 Q HN 0.644 nan 8.270 nan 0.000 0.443 426 A N 0.263 123.083 122.820 -0.001 0.000 2.095 426 A HA 0.489 4.808 4.320 -0.001 0.000 0.212 426 A C 0.691 178.276 177.584 0.002 0.000 1.162 426 A CA 1.143 53.182 52.037 0.003 0.000 0.753 426 A CB 0.244 19.246 19.000 0.003 0.000 0.840 426 A HN 0.647 nan 8.150 nan 0.000 0.468 427 A N 0.000 122.819 122.820 -0.002 0.000 2.254 427 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 427 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 427 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 427 A HN 0.000 nan 8.150 nan 0.000 0.486