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 2ay5_1_B DATA FIRST_RESID 5 DATA SEQUENCE MLGNLKPQAP DKILALMGEF XXXXXXGKID LGVGVYKDAT GHTPIMRAVH DATA SEQUENCE AAEQRMLETE XTTKTYAGLS GEPEFQKAMG ELILGDGXXX LKSETTATLA DATA SEQUENCE TVGGTGALRQ ALELARMANP DLXXRXXXVF VSDPTWPNHV SIMNFMGLXP DATA SEQUENCE VQTYRYFDAE TRGVDFEGMK ADLAAAKKGD MVLLHGCCHN PTGANLTLDQ DATA SEQUENCE WAEIASILEK TGALPLIDLA YQGFGDGXLE EDAAGTRLIA SRIPEVLIAA DATA SEQUENCE SCSKNFGIYR ERTGCLLALC ADAATRELAQ GAMAFLNRQT YSFPPFHGAK DATA SEQUENCE IVSTVLTTPE LRADWMAELE AVRSGMLRLR EQLAGELRDL SGSDRFGFVA DATA SEQUENCE EHRGMFSRLG ATPEQVKRIK EEFGIYMVGD SRINIAGLND NTIPILARAI DATA SEQUENCE IEVGV 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.305 176.300 0.009 0.000 1.140 5 M CA 0.000 55.305 55.300 0.008 0.000 0.988 5 M CB 0.000 32.605 32.600 0.008 0.000 1.302 6 L N 1.449 122.678 121.223 0.009 0.000 2.351 6 L HA -0.070 4.270 4.340 0.000 0.000 0.220 6 L C 2.009 178.885 176.870 0.009 0.000 1.127 6 L CA 1.431 56.278 54.840 0.010 0.000 0.786 6 L CB -0.984 41.081 42.059 0.010 0.000 0.914 6 L HN 0.704 nan 8.230 nan 0.000 0.443 7 G N -0.488 108.317 108.800 0.008 0.000 2.679 7 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 7 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 7 G C 1.134 176.038 174.900 0.007 0.000 1.137 7 G CA 0.137 45.242 45.100 0.007 0.000 0.787 7 G HN 0.347 nan 8.290 nan 0.000 0.534 8 N N 0.140 118.846 118.700 0.009 0.000 2.336 8 N HA 0.131 4.871 4.740 0.000 0.000 0.189 8 N C 0.474 175.991 175.510 0.011 0.000 1.113 8 N CA -0.147 52.908 53.050 0.009 0.000 0.858 8 N CB 0.187 38.679 38.487 0.009 0.000 0.970 8 N HN 0.245 nan 8.380 nan 0.000 0.471 9 L N 1.272 122.503 121.223 0.013 0.000 2.562 9 L HA 0.018 4.358 4.340 0.000 0.000 0.271 9 L C 0.755 177.634 176.870 0.014 0.000 1.167 9 L CA -0.109 54.740 54.840 0.016 0.000 0.917 9 L CB 0.204 42.272 42.059 0.015 0.000 1.187 9 L HN -0.175 nan 8.230 nan 0.000 0.482 10 K N 7.077 127.487 120.400 0.017 0.000 2.339 10 K HA 0.234 4.554 4.320 0.000 0.000 0.286 10 K C -2.064 174.545 176.600 0.015 0.000 1.050 10 K CA -1.369 54.927 56.287 0.015 0.000 0.956 10 K CB 0.575 33.085 32.500 0.017 0.000 0.990 10 K HN 0.210 nan 8.250 nan 0.000 0.475 11 P HA -0.016 nan 4.420 nan 0.000 0.263 11 P C -0.929 176.375 177.300 0.007 0.000 1.195 11 P CA -0.003 63.101 63.100 0.007 0.000 0.762 11 P CB 0.728 32.430 31.700 0.004 0.000 0.799 12 Q N 1.369 121.171 119.800 0.004 0.000 2.230 12 Q HA 0.493 4.833 4.340 0.000 0.000 0.253 12 Q C 0.033 176.027 176.000 -0.010 0.000 0.919 12 Q CA -0.630 55.174 55.803 0.001 0.000 0.908 12 Q CB 2.210 30.947 28.738 -0.001 0.000 1.245 12 Q HN 0.575 nan 8.270 nan 0.000 0.437 13 A N 4.576 127.388 122.820 -0.012 0.000 2.477 13 A HA 0.419 4.739 4.320 0.000 0.000 0.246 13 A C -1.546 176.018 177.584 -0.034 0.000 1.078 13 A CA -0.734 51.290 52.037 -0.021 0.000 0.770 13 A CB -0.515 18.472 19.000 -0.021 0.000 1.011 13 A HN 0.506 nan 8.150 nan 0.000 0.494 14 P HA 0.199 nan 4.420 nan 0.000 0.276 14 P C -0.961 176.305 177.300 -0.056 0.000 1.261 14 P CA -0.537 62.539 63.100 -0.040 0.000 0.800 14 P CB 0.691 32.377 31.700 -0.024 0.000 1.066 15 D N 1.505 121.866 120.400 -0.064 0.000 2.393 15 D HA -0.001 4.639 4.640 0.000 0.000 0.232 15 D C 1.068 177.332 176.300 -0.060 0.000 1.192 15 D CA -0.317 53.631 54.000 -0.086 0.000 0.882 15 D CB 0.707 41.446 40.800 -0.102 0.000 1.038 15 D HN 0.117 nan 8.370 nan 0.000 0.499 16 K N 3.192 123.555 120.400 -0.061 0.000 2.052 16 K HA -0.196 4.124 4.320 0.000 0.000 0.215 16 K C 1.942 178.528 176.600 -0.023 0.000 1.053 16 K CA 1.148 57.412 56.287 -0.038 0.000 0.934 16 K CB -0.215 32.257 32.500 -0.048 0.000 0.717 16 K HN 0.610 nan 8.250 nan 0.000 0.450 17 I N 0.905 121.450 120.570 -0.041 0.000 2.208 17 I HA -0.281 3.889 4.170 0.000 0.000 0.245 17 I C 2.269 178.391 176.117 0.008 0.000 1.097 17 I CA 1.248 62.538 61.300 -0.017 0.000 1.363 17 I CB -0.300 37.682 38.000 -0.029 0.000 1.051 17 I HN 0.067 nan 8.210 nan 0.000 0.413 18 L N 0.135 121.356 121.223 -0.004 0.000 2.418 18 L HA 0.010 4.350 4.340 0.000 0.000 0.218 18 L C 2.737 179.620 176.870 0.023 0.000 1.125 18 L CA 0.487 55.333 54.840 0.009 0.000 0.835 18 L CB -0.541 41.516 42.059 -0.004 0.000 0.953 18 L HN 0.182 nan 8.230 nan 0.000 0.454 19 A N 0.587 123.420 122.820 0.021 0.000 1.873 19 A HA -0.146 4.174 4.320 0.000 0.000 0.215 19 A C 2.233 179.866 177.584 0.082 0.000 1.186 19 A CA 1.236 53.295 52.037 0.037 0.000 0.616 19 A CB -0.611 18.401 19.000 0.020 0.000 0.823 19 A HN 0.318 nan 8.150 nan 0.000 0.442 20 L N -1.027 120.258 121.223 0.103 0.000 2.079 20 L HA -0.245 4.095 4.340 0.000 0.000 0.210 20 L C 2.813 179.823 176.870 0.233 0.000 1.081 20 L CA 1.823 56.789 54.840 0.210 0.000 0.752 20 L CB -0.430 41.757 42.059 0.213 0.000 0.896 20 L HN 0.613 nan 8.230 nan 0.000 0.433 21 M N -0.330 119.342 119.600 0.120 0.000 2.144 21 M HA -0.191 4.289 4.480 0.000 0.000 0.260 21 M C 1.968 178.333 176.300 0.108 0.000 1.067 21 M CA 2.266 57.610 55.300 0.073 0.000 1.095 21 M CB -0.391 32.223 32.600 0.024 0.000 1.365 21 M HN 0.255 nan 8.290 nan 0.000 0.406 22 G N -0.652 108.207 108.800 0.099 0.000 2.408 22 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 22 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 22 G C 1.299 176.264 174.900 0.109 0.000 1.156 22 G CA 0.682 45.833 45.100 0.085 0.000 0.793 22 G HN 0.654 nan 8.290 nan 0.000 0.535 23 E N -0.848 119.450 120.200 0.164 0.000 2.204 23 E HA -0.017 4.333 4.350 0.000 0.000 0.194 23 E C 0.738 177.454 176.600 0.194 0.000 0.989 23 E CA -0.445 56.078 56.400 0.205 0.000 0.824 23 E CB -0.097 29.776 29.700 0.288 0.000 0.756 23 E HN 0.280 nan 8.360 nan 0.000 0.477 32 K N 1.982 122.399 120.400 0.029 0.000 2.054 32 K HA 0.377 4.697 4.320 0.000 0.000 0.242 32 K C -0.282 176.449 176.600 0.218 0.000 1.157 32 K CA -0.220 56.056 56.287 -0.018 0.000 1.079 32 K CB -0.436 31.862 32.500 -0.337 0.000 1.331 32 K HN 0.218 nan 8.250 nan 0.000 0.317 33 I N 3.011 123.765 120.570 0.308 0.000 2.304 33 I HA 0.043 4.213 4.170 0.000 0.000 0.291 33 I C 0.112 176.391 176.117 0.269 0.000 1.018 33 I CA -0.741 60.725 61.300 0.277 0.000 1.260 33 I CB 0.968 39.066 38.000 0.164 0.000 1.390 33 I HN 0.416 nan 8.210 nan 0.000 0.475 34 D N 6.637 127.032 120.400 -0.010 0.000 2.348 34 D HA 0.275 4.915 4.640 0.000 0.000 0.253 34 D C -0.298 175.895 176.300 -0.179 0.000 1.161 34 D CA 0.139 53.844 54.000 -0.492 0.000 0.876 34 D CB 1.205 41.388 40.800 -1.028 0.000 1.160 34 D HN 0.273 nan 8.370 nan 0.000 0.459 35 L N 3.677 124.853 121.223 -0.078 0.000 3.320 35 L HA 0.421 4.761 4.340 0.000 0.000 0.331 35 L C 0.817 177.713 176.870 0.042 0.000 1.306 35 L CA -0.084 54.757 54.840 0.002 0.000 0.892 35 L CB 1.111 43.200 42.059 0.050 0.000 1.337 35 L HN 0.576 nan 8.230 nan 0.000 0.604 36 G N -1.534 107.266 108.800 -0.001 0.000 2.601 36 G HA2 0.170 4.130 3.960 0.000 0.000 0.214 36 G HA3 0.170 4.130 3.960 0.000 0.000 0.214 36 G C 0.015 174.978 174.900 0.104 0.000 2.067 36 G CA 0.108 45.239 45.100 0.052 0.000 0.774 36 G HN -0.107 nan 8.290 nan 0.000 0.729 37 V N 2.315 122.259 119.914 0.049 0.000 2.780 37 V HA 0.271 4.391 4.120 0.000 0.000 0.301 37 V C 1.570 177.783 176.094 0.197 0.000 1.168 37 V CA 0.928 63.282 62.300 0.092 0.000 1.305 37 V CB 0.861 32.689 31.823 0.007 0.000 0.858 37 V HN 0.645 nan 8.190 nan 0.000 0.502 38 G N 6.399 115.417 108.800 0.363 0.000 3.356 38 G HA2 0.287 4.247 3.960 0.000 0.000 0.239 38 G HA3 0.287 4.247 3.960 0.000 0.000 0.239 38 G C -0.005 175.058 174.900 0.272 0.000 1.252 38 G CA 0.036 45.482 45.100 0.576 0.000 1.611 38 G HN 0.659 nan 8.290 nan 0.000 0.580 39 V N -0.147 119.818 119.914 0.084 0.000 2.837 39 V HA 0.368 4.488 4.120 0.000 0.000 0.310 39 V C -0.142 175.998 176.094 0.077 0.000 1.059 39 V CA -1.297 60.989 62.300 -0.024 0.000 1.004 39 V CB 1.527 33.173 31.823 -0.295 0.000 1.045 39 V HN 0.375 nan 8.190 nan 0.000 0.465 40 Y N 3.117 123.487 120.300 0.116 0.000 2.301 40 Y HA 0.553 5.103 4.550 0.000 0.000 0.325 40 Y C -0.025 175.926 175.900 0.085 0.000 1.203 40 Y CA -0.575 57.599 58.100 0.124 0.000 1.255 40 Y CB 0.793 39.415 38.460 0.271 0.000 1.232 40 Y HN 0.537 nan 8.280 nan 0.000 0.501 41 K N 4.416 124.233 120.400 -0.971 0.000 2.498 41 K HA 0.221 4.541 4.320 0.000 0.000 0.254 41 K C -1.417 174.616 176.600 -0.944 0.000 0.933 41 K CA -0.999 54.849 56.287 -0.732 0.000 0.806 41 K CB 1.866 34.155 32.500 -0.353 0.000 1.301 41 K HN 0.804 nan 8.250 nan 0.000 0.432 42 D N 0.470 120.570 120.400 -0.501 0.000 2.451 42 D HA 0.183 4.823 4.640 0.000 0.000 0.259 42 D C 1.017 177.259 176.300 -0.098 0.000 1.201 42 D CA -0.483 53.398 54.000 -0.198 0.000 1.028 42 D CB 0.514 41.329 40.800 0.025 0.000 1.095 42 D HN 0.441 nan 8.370 nan 0.000 0.539 43 A N -0.189 122.625 122.820 -0.009 0.000 2.054 43 A HA -0.167 4.153 4.320 0.000 0.000 0.223 43 A C 1.659 179.232 177.584 -0.018 0.000 1.169 43 A CA 2.412 54.447 52.037 -0.004 0.000 0.655 43 A CB -1.294 17.721 19.000 0.025 0.000 0.812 43 A HN 0.751 nan 8.150 nan 0.000 0.462 44 T N -4.154 110.400 114.554 0.000 0.000 3.264 44 T HA 0.456 4.806 4.350 0.000 0.000 0.257 44 T C 0.994 175.543 174.700 -0.253 0.000 0.976 44 T CA 0.681 62.771 62.100 -0.017 0.000 0.908 44 T CB -0.343 68.621 68.868 0.160 0.000 1.082 44 T HN 1.690 nan 8.240 nan 0.000 0.567 45 G N 1.546 110.203 108.800 -0.239 0.000 2.341 45 G HA2 -0.239 3.721 3.960 0.000 0.000 0.292 45 G HA3 -0.239 3.721 3.960 0.000 0.000 0.292 45 G C -0.299 174.324 174.900 -0.462 0.000 1.021 45 G CA 0.278 45.180 45.100 -0.331 0.000 0.905 45 G HN 0.829 nan 8.290 nan 0.000 0.508 46 H N -1.192 117.821 119.070 -0.096 0.000 2.622 46 H HA 0.606 5.162 4.556 0.000 0.000 0.363 46 H C -0.157 175.116 175.328 -0.090 0.000 1.151 46 H CA -0.425 55.583 56.048 -0.068 0.000 1.184 46 H CB 1.729 31.476 29.762 -0.025 0.000 1.643 46 H HN 0.083 nan 8.280 nan 0.000 0.531 47 T N 5.404 120.013 114.554 0.093 0.000 3.016 47 T HA 0.190 4.540 4.350 0.000 0.000 0.335 47 T C -2.071 172.736 174.700 0.179 0.000 1.176 47 T CA -1.254 60.908 62.100 0.103 0.000 0.987 47 T CB 0.018 68.925 68.868 0.066 0.000 1.073 47 T HN 0.439 nan 8.240 nan 0.000 0.547 48 P HA 0.364 nan 4.420 nan 0.000 0.274 48 P C -0.301 177.121 177.300 0.203 0.000 1.246 48 P CA -0.601 62.599 63.100 0.167 0.000 0.795 48 P CB 1.168 32.960 31.700 0.153 0.000 1.006 49 I N 0.986 121.652 120.570 0.159 0.000 2.428 49 I HA 0.198 4.368 4.170 0.000 0.000 0.289 49 I C 1.214 177.435 176.117 0.173 0.000 1.019 49 I CA -0.732 60.677 61.300 0.181 0.000 1.351 49 I CB 0.576 38.682 38.000 0.176 0.000 1.412 49 I HN 0.177 nan 8.210 nan 0.000 0.513 50 M N 5.100 124.819 119.600 0.199 0.000 2.238 50 M HA 0.181 4.661 4.480 0.000 0.000 0.347 50 M C 1.355 177.763 176.300 0.180 0.000 1.173 50 M CA 0.110 55.525 55.300 0.192 0.000 1.147 50 M CB 0.672 33.419 32.600 0.246 0.000 1.547 50 M HN 0.564 nan 8.290 nan 0.000 0.455 51 R N 1.754 122.342 120.500 0.146 0.000 2.097 51 R HA -0.206 4.134 4.340 0.000 0.000 0.236 51 R C 2.173 178.575 176.300 0.169 0.000 1.135 51 R CA 2.001 58.182 56.100 0.135 0.000 0.934 51 R CB -0.848 29.509 30.300 0.094 0.000 0.846 51 R HN 0.896 nan 8.270 nan 0.000 0.431 52 A N 0.889 123.811 122.820 0.170 0.000 1.917 52 A HA -0.160 4.161 4.320 0.000 0.000 0.219 52 A C 2.469 180.123 177.584 0.118 0.000 1.182 52 A CA 1.832 53.960 52.037 0.151 0.000 0.633 52 A CB -0.724 18.393 19.000 0.196 0.000 0.819 52 A HN 0.159 nan 8.150 nan 0.000 0.448 53 V N -0.272 119.726 119.914 0.140 0.000 2.332 53 V HA -0.299 3.821 4.120 0.000 0.000 0.248 53 V C 2.534 178.680 176.094 0.088 0.000 1.055 53 V CA 2.230 64.585 62.300 0.093 0.000 1.038 53 V CB -1.005 30.896 31.823 0.131 0.000 0.651 53 V HN 0.799 nan 8.190 nan 0.000 0.450 54 H N 0.369 119.475 119.070 0.061 0.000 2.387 54 H HA -0.134 4.422 4.556 0.000 0.000 0.299 54 H C 2.220 177.572 175.328 0.039 0.000 1.090 54 H CA 1.852 57.932 56.048 0.054 0.000 1.332 54 H CB 0.156 29.953 29.762 0.058 0.000 1.386 54 H HN 0.415 nan 8.280 nan 0.000 0.516 55 A N 0.790 123.663 122.820 0.088 0.000 1.968 55 A HA 0.043 4.363 4.320 0.000 0.000 0.217 55 A C 2.667 180.234 177.584 -0.029 0.000 1.169 55 A CA 1.224 53.281 52.037 0.035 0.000 0.638 55 A CB -0.742 18.305 19.000 0.079 0.000 0.812 55 A HN 0.536 nan 8.150 nan 0.000 0.446 56 A N 0.073 122.874 122.820 -0.032 0.000 1.877 56 A HA -0.168 4.152 4.320 0.000 0.000 0.216 56 A C 1.921 179.448 177.584 -0.096 0.000 1.186 56 A CA 1.617 53.613 52.037 -0.069 0.000 0.620 56 A CB -0.536 18.408 19.000 -0.094 0.000 0.822 56 A HN 0.603 nan 8.150 nan 0.000 0.443 57 E N -0.426 119.709 120.200 -0.109 0.000 2.077 57 E HA -0.240 4.110 4.350 0.000 0.000 0.193 57 E C 2.324 178.874 176.600 -0.083 0.000 0.989 57 E CA 1.389 57.740 56.400 -0.082 0.000 0.800 57 E CB -0.214 29.457 29.700 -0.049 0.000 0.746 57 E HN 0.712 nan 8.360 nan 0.000 0.452 58 Q N 0.279 119.990 119.800 -0.148 0.000 2.061 58 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 58 Q C 2.317 178.286 176.000 -0.050 0.000 0.984 58 Q CA 1.259 56.995 55.803 -0.112 0.000 0.846 58 Q CB -0.169 28.497 28.738 -0.119 0.000 0.902 58 Q HN 0.140 nan 8.270 nan 0.000 0.421 59 R N 0.422 120.896 120.500 -0.043 0.000 2.075 59 R HA -0.104 4.236 4.340 0.000 0.000 0.232 59 R C 2.195 178.485 176.300 -0.016 0.000 1.126 59 R CA 1.291 57.377 56.100 -0.023 0.000 0.963 59 R CB -0.085 30.202 30.300 -0.022 0.000 0.858 59 R HN 0.268 nan 8.270 nan 0.000 0.435 60 M N 0.531 120.118 119.600 -0.021 0.000 2.149 60 M HA -0.191 4.289 4.480 0.000 0.000 0.261 60 M C 2.239 178.553 176.300 0.023 0.000 1.064 60 M CA 1.152 56.454 55.300 0.005 0.000 1.102 60 M CB -0.236 32.362 32.600 -0.003 0.000 1.369 60 M HN 0.232 nan 8.290 nan 0.000 0.408 61 L N 0.416 121.647 121.223 0.013 0.000 2.191 61 L HA -0.191 4.149 4.340 0.000 0.000 0.212 61 L C 1.721 178.593 176.870 0.002 0.000 1.103 61 L CA 1.973 56.819 54.840 0.011 0.000 0.769 61 L CB -0.524 41.534 42.059 -0.002 0.000 0.908 61 L HN 0.418 nan 8.230 nan 0.000 0.438 62 E N -1.349 118.850 120.200 -0.001 0.000 2.216 62 E HA -0.082 4.268 4.350 0.000 0.000 0.192 62 E C 1.889 178.488 176.600 -0.001 0.000 0.973 62 E CA 1.199 57.597 56.400 -0.002 0.000 0.851 62 E CB 0.259 29.957 29.700 -0.003 0.000 0.804 62 E HN 0.577 nan 8.360 nan 0.000 0.477 63 T N -0.803 113.753 114.554 0.003 0.000 3.009 63 T HA 0.028 4.378 4.350 0.000 0.000 0.258 63 T C 1.043 175.746 174.700 0.005 0.000 1.063 63 T CA 0.051 62.154 62.100 0.005 0.000 1.139 63 T CB 0.125 68.998 68.868 0.008 0.000 0.890 63 T HN -0.157 nan 8.240 nan 0.000 0.471 67 T N 0.548 115.038 114.554 -0.107 0.000 2.889 67 T HA 0.600 4.950 4.350 0.000 0.000 0.315 67 T C -1.513 173.056 174.700 -0.218 0.000 1.291 67 T CA -0.603 61.410 62.100 -0.145 0.000 1.028 67 T CB 2.094 70.879 68.868 -0.139 0.000 1.235 67 T HN 0.141 nan 8.240 nan 0.000 0.491 68 K N 2.114 122.370 120.400 -0.240 0.000 2.646 68 K HA 0.242 4.562 4.320 0.000 0.000 0.206 68 K C 0.237 176.614 176.600 -0.371 0.000 1.069 68 K CA -0.330 55.766 56.287 -0.317 0.000 1.067 68 K CB 0.638 32.990 32.500 -0.247 0.000 0.807 68 K HN 0.710 nan 8.250 nan 0.000 0.482 69 T N 0.180 114.530 114.554 -0.341 0.000 2.734 69 T HA 0.015 4.365 4.350 0.000 0.000 0.314 69 T C 0.400 174.832 174.700 -0.447 0.000 1.057 69 T CA -0.112 61.757 62.100 -0.385 0.000 1.047 69 T CB 0.280 69.005 68.868 -0.239 0.000 0.991 69 T HN -0.016 nan 8.240 nan 0.000 0.540 70 Y N 0.568 120.636 120.300 -0.385 0.000 2.702 70 Y HA 0.349 4.899 4.550 0.000 0.000 0.336 70 Y C 0.946 176.509 175.900 -0.562 0.000 1.235 70 Y CA 0.182 57.857 58.100 -0.709 0.000 1.492 70 Y CB -0.234 37.687 38.460 -0.899 0.000 1.308 70 Y HN 0.916 nan 8.280 nan 0.000 0.589 71 A N 1.952 124.523 122.820 -0.416 0.000 3.981 71 A HA 0.782 5.102 4.320 0.000 0.000 0.153 71 A C 0.449 178.128 177.584 0.158 0.000 1.090 71 A CA -0.217 51.764 52.037 -0.094 0.000 0.990 71 A CB -0.451 18.532 19.000 -0.028 0.000 1.553 71 A HN 0.821 nan 8.150 nan 0.000 0.696 72 G N -0.763 108.188 108.800 0.252 0.000 2.380 72 G HA2 0.429 4.389 3.960 0.000 0.000 0.262 72 G HA3 0.429 4.389 3.960 0.000 0.000 0.262 72 G C 0.456 175.608 174.900 0.421 0.000 1.243 72 G CA -0.086 45.199 45.100 0.309 0.000 0.865 72 G HN 0.734 nan 8.290 nan 0.000 0.513 73 L N 2.316 123.721 121.223 0.302 0.000 2.141 73 L HA 0.014 4.354 4.340 0.000 0.000 0.209 73 L C 2.304 179.220 176.870 0.076 0.000 1.094 73 L CA 1.928 56.796 54.840 0.047 0.000 0.763 73 L CB 0.011 41.963 42.059 -0.179 0.000 0.908 73 L HN 0.415 nan 8.230 nan 0.000 0.437 74 S N -0.049 115.717 115.700 0.110 0.000 2.577 74 S HA 0.595 5.065 4.470 0.000 0.000 0.219 74 S C 0.553 175.247 174.600 0.156 0.000 0.962 74 S CA 0.253 58.520 58.200 0.110 0.000 0.921 74 S CB -0.317 62.935 63.200 0.087 0.000 0.789 74 S HN 0.792 nan 8.310 nan 0.000 0.497 75 G N 1.609 110.519 108.800 0.184 0.000 2.612 75 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 75 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 75 G C -1.347 173.669 174.900 0.193 0.000 1.274 75 G CA -1.106 44.110 45.100 0.193 0.000 0.849 75 G HN 0.085 nan 8.290 nan 0.000 0.595 76 E N 1.521 121.832 120.200 0.184 0.000 2.338 76 E HA 0.250 4.600 4.350 0.000 0.000 0.272 76 E C -1.037 175.662 176.600 0.165 0.000 1.029 76 E CA -1.350 55.154 56.400 0.173 0.000 0.872 76 E CB 1.350 31.141 29.700 0.152 0.000 1.015 76 E HN 0.294 nan 8.360 nan 0.000 0.417 77 P HA -0.184 nan 4.420 nan 0.000 0.216 77 P C 0.655 177.993 177.300 0.062 0.000 1.150 77 P CA 1.293 64.442 63.100 0.081 0.000 0.843 77 P CB 0.535 32.274 31.700 0.064 0.000 0.787 78 E N -0.809 119.432 120.200 0.069 0.000 2.077 78 E HA -0.145 4.205 4.350 0.000 0.000 0.193 78 E C 1.835 178.461 176.600 0.043 0.000 0.989 78 E CA 0.922 57.347 56.400 0.042 0.000 0.800 78 E CB -1.158 28.563 29.700 0.035 0.000 0.746 78 E HN 0.232 nan 8.360 nan 0.000 0.452 79 F N 1.505 121.407 119.950 -0.080 0.000 2.113 79 F HA -0.177 4.350 4.527 0.000 0.000 0.297 79 F C 1.997 177.750 175.800 -0.078 0.000 1.103 79 F CA 1.573 59.503 58.000 -0.116 0.000 1.248 79 F CB -0.224 38.692 39.000 -0.140 0.000 0.999 79 F HN -0.026 nan 8.300 nan 0.000 0.475 80 Q N 0.202 119.954 119.800 -0.081 0.000 2.050 80 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 80 Q C 2.307 178.204 176.000 -0.170 0.000 0.980 80 Q CA 2.039 57.748 55.803 -0.157 0.000 0.840 80 Q CB -0.344 28.391 28.738 -0.005 0.000 0.898 80 Q HN 0.428 nan 8.270 nan 0.000 0.424 81 K N 0.497 120.837 120.400 -0.100 0.000 2.002 81 K HA -0.147 4.173 4.320 0.000 0.000 0.209 81 K C 2.129 178.661 176.600 -0.113 0.000 1.048 81 K CA 1.149 57.388 56.287 -0.080 0.000 0.930 81 K CB -0.194 32.282 32.500 -0.040 0.000 0.714 81 K HN 0.173 nan 8.250 nan 0.000 0.438 82 A N 1.264 124.002 122.820 -0.137 0.000 1.883 82 A HA -0.206 4.114 4.320 0.000 0.000 0.217 82 A C 2.150 179.622 177.584 -0.187 0.000 1.186 82 A CA 1.805 53.759 52.037 -0.140 0.000 0.624 82 A CB -0.501 18.415 19.000 -0.140 0.000 0.822 82 A HN 0.312 nan 8.150 nan 0.000 0.444 83 M N -0.556 118.838 119.600 -0.344 0.000 2.117 83 M HA -0.117 4.363 4.480 0.000 0.000 0.262 83 M C 2.340 178.528 176.300 -0.187 0.000 1.065 83 M CA 1.552 56.644 55.300 -0.347 0.000 1.114 83 M CB -2.002 30.215 32.600 -0.638 0.000 1.361 83 M HN 0.486 nan 8.290 nan 0.000 0.408 84 G N -0.226 108.475 108.800 -0.165 0.000 2.422 84 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 84 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 84 G C 1.531 176.393 174.900 -0.064 0.000 1.146 84 G CA 0.719 45.761 45.100 -0.096 0.000 0.769 84 G HN 0.537 nan 8.290 nan 0.000 0.547 85 E N -0.452 119.711 120.200 -0.061 0.000 2.152 85 E HA -0.031 4.319 4.350 0.000 0.000 0.192 85 E C 2.353 178.944 176.600 -0.015 0.000 0.983 85 E CA 0.421 56.801 56.400 -0.033 0.000 0.818 85 E CB -0.102 29.581 29.700 -0.028 0.000 0.758 85 E HN 0.355 nan 8.360 nan 0.000 0.467 86 L N 1.039 122.254 121.223 -0.012 0.000 2.056 86 L HA -0.133 4.207 4.340 0.000 0.000 0.207 86 L C 1.911 178.796 176.870 0.025 0.000 1.078 86 L CA 1.594 56.455 54.840 0.034 0.000 0.749 86 L CB -0.149 41.949 42.059 0.065 0.000 0.901 86 L HN 0.078 nan 8.230 nan 0.000 0.433 87 I N -1.201 119.367 120.570 -0.004 0.000 2.235 87 I HA -0.224 3.946 4.170 0.000 0.000 0.241 87 I C 1.933 178.036 176.117 -0.023 0.000 1.085 87 I CA 1.195 62.490 61.300 -0.009 0.000 1.378 87 I CB -0.156 37.832 38.000 -0.021 0.000 1.076 87 I HN 0.159 nan 8.210 nan 0.000 0.415 88 L N 0.084 121.289 121.223 -0.029 0.000 2.567 88 L HA 0.289 4.629 4.340 0.000 0.000 0.225 88 L C 1.531 178.384 176.870 -0.028 0.000 1.119 88 L CA 0.243 55.063 54.840 -0.033 0.000 0.871 88 L CB -0.582 41.457 42.059 -0.032 0.000 1.036 88 L HN 0.457 nan 8.230 nan 0.000 0.459 89 G N 1.024 109.811 108.800 -0.021 0.000 2.622 89 G HA2 -0.370 3.590 3.960 0.000 0.000 0.307 89 G HA3 -0.370 3.590 3.960 0.000 0.000 0.307 89 G C 0.455 175.345 174.900 -0.017 0.000 1.226 89 G CA 0.531 45.622 45.100 -0.016 0.000 0.997 89 G HN 0.357 nan 8.290 nan 0.000 0.551 90 D N 2.530 122.920 120.400 -0.016 0.000 2.336 90 D HA 0.267 4.907 4.640 0.000 0.000 0.229 90 D C 1.309 177.599 176.300 -0.016 0.000 1.061 90 D CA 0.956 54.947 54.000 -0.014 0.000 0.875 90 D CB -0.061 40.732 40.800 -0.012 0.000 0.904 90 D HN 0.588 nan 8.370 nan 0.000 0.525 96 K N 3.063 123.456 120.400 -0.012 0.000 2.291 96 K HA 0.292 4.612 4.320 0.000 0.000 0.242 96 K C 1.166 177.762 176.600 -0.007 0.000 1.098 96 K CA 0.390 56.672 56.287 -0.008 0.000 1.036 96 K CB 1.058 33.554 32.500 -0.006 0.000 1.655 96 K HN 0.763 nan 8.250 nan 0.000 0.432 97 S N 0.711 116.406 115.700 -0.008 0.000 2.402 97 S HA -0.254 4.216 4.470 0.000 0.000 0.233 97 S C 1.720 176.319 174.600 -0.002 0.000 1.030 97 S CA 1.170 59.366 58.200 -0.006 0.000 1.003 97 S CB -0.106 63.090 63.200 -0.007 0.000 0.813 97 S HN 0.670 nan 8.310 nan 0.000 0.477 98 E N 1.628 121.828 120.200 -0.001 0.000 2.209 98 E HA -0.163 4.187 4.350 0.000 0.000 0.196 98 E C 1.173 177.773 176.600 0.002 0.000 0.993 98 E CA 1.570 57.971 56.400 0.001 0.000 0.819 98 E CB -0.147 29.553 29.700 0.001 0.000 0.745 98 E HN 0.856 nan 8.360 nan 0.000 0.477 99 T N -2.250 112.304 114.554 0.001 0.000 3.132 99 T HA 0.204 4.554 4.350 0.000 0.000 0.274 99 T C 0.011 174.712 174.700 0.002 0.000 1.011 99 T CA -0.513 61.588 62.100 0.002 0.000 0.899 99 T CB 0.755 69.624 68.868 0.001 0.000 1.089 99 T HN -0.163 nan 8.240 nan 0.000 0.543 100 T N 2.370 116.925 114.554 0.001 0.000 2.807 100 T HA 0.761 5.111 4.350 0.000 0.000 0.279 100 T C -0.425 174.277 174.700 0.004 0.000 0.993 100 T CA -0.643 61.458 62.100 0.001 0.000 0.970 100 T CB 1.629 70.493 68.868 -0.006 0.000 0.950 100 T HN 0.445 nan 8.240 nan 0.000 0.441 101 A N 2.785 125.611 122.820 0.009 0.000 2.330 101 A HA 0.795 5.115 4.320 0.000 0.000 0.327 101 A C 0.094 177.689 177.584 0.018 0.000 1.155 101 A CA -0.666 51.380 52.037 0.017 0.000 0.803 101 A CB 0.794 19.807 19.000 0.021 0.000 1.208 101 A HN 0.721 nan 8.150 nan 0.000 0.477 102 T N 2.488 117.057 114.554 0.024 0.000 2.887 102 T HA 0.634 4.984 4.350 0.000 0.000 0.288 102 T C -0.921 173.815 174.700 0.061 0.000 1.021 102 T CA -0.427 61.690 62.100 0.029 0.000 1.000 102 T CB 1.204 70.075 68.868 0.006 0.000 1.034 102 T HN 0.534 nan 8.240 nan 0.000 0.467 103 L N 2.265 123.536 121.223 0.080 0.000 2.441 103 L HA 0.656 4.996 4.340 0.000 0.000 0.270 103 L C -0.513 176.455 176.870 0.163 0.000 0.973 103 L CA -0.907 53.999 54.840 0.111 0.000 0.842 103 L CB 1.311 43.425 42.059 0.091 0.000 1.239 103 L HN 0.853 nan 8.230 nan 0.000 0.406 104 A N 3.211 126.158 122.820 0.212 0.000 2.409 104 A HA 0.605 4.925 4.320 0.000 0.000 0.267 104 A C 0.341 178.035 177.584 0.183 0.000 1.127 104 A CA 0.052 52.247 52.037 0.264 0.000 0.795 104 A CB 0.355 19.481 19.000 0.211 0.000 1.061 104 A HN 0.739 nan 8.150 nan 0.000 0.502 105 T N -1.414 113.238 114.554 0.163 0.000 2.883 105 T HA 0.562 4.912 4.350 0.000 0.000 0.284 105 T C -0.391 174.339 174.700 0.051 0.000 1.041 105 T CA -0.684 61.507 62.100 0.153 0.000 1.007 105 T CB 0.956 69.924 68.868 0.165 0.000 1.220 105 T HN 0.520 nan 8.240 nan 0.000 0.552 106 V N 2.030 121.953 119.914 0.015 0.000 2.276 106 V HA 0.572 4.692 4.120 0.000 0.000 0.249 106 V C 1.322 177.416 176.094 -0.000 0.000 1.160 106 V CA 0.515 62.770 62.300 -0.074 0.000 1.042 106 V CB -1.008 30.695 31.823 -0.199 0.000 1.224 106 V HN 1.483 nan 8.190 nan 0.000 0.496 107 G N 4.156 112.960 108.800 0.005 0.000 2.860 107 G HA2 -0.030 3.930 3.960 0.000 0.000 0.553 107 G HA3 -0.030 3.930 3.960 0.000 0.000 0.553 107 G C 0.825 175.754 174.900 0.048 0.000 1.439 107 G CA -0.231 44.885 45.100 0.026 0.000 0.879 107 G HN 1.029 nan 8.290 nan 0.000 0.545 108 G N -1.317 107.500 108.800 0.029 0.000 2.443 108 G HA2 0.074 4.034 3.960 0.000 0.000 0.219 108 G HA3 0.074 4.034 3.960 0.000 0.000 0.219 108 G C 1.823 176.766 174.900 0.070 0.000 1.131 108 G CA 2.271 47.385 45.100 0.022 0.000 0.775 108 G HN 1.179 nan 8.290 nan 0.000 0.547 109 T N 0.956 115.577 114.554 0.111 0.000 2.746 109 T HA -0.045 4.305 4.350 0.000 0.000 0.267 109 T C 2.515 177.308 174.700 0.155 0.000 1.039 109 T CA 1.395 63.612 62.100 0.196 0.000 1.142 109 T CB -0.491 68.519 68.868 0.238 0.000 0.866 109 T HN 0.340 nan 8.240 nan 0.000 0.444 110 G N 1.024 109.899 108.800 0.125 0.000 2.422 110 G HA2 -0.038 3.922 3.960 0.000 0.000 0.218 110 G HA3 -0.038 3.922 3.960 0.000 0.000 0.218 110 G C 1.811 176.796 174.900 0.142 0.000 1.146 110 G CA 0.877 46.060 45.100 0.138 0.000 0.769 110 G HN 0.577 nan 8.290 nan 0.000 0.547 111 A N 0.514 123.408 122.820 0.123 0.000 1.902 111 A HA 0.104 4.424 4.320 0.000 0.000 0.217 111 A C 2.426 180.079 177.584 0.116 0.000 1.181 111 A CA 1.221 53.325 52.037 0.113 0.000 0.623 111 A CB -0.367 18.688 19.000 0.092 0.000 0.818 111 A HN 0.358 nan 8.150 nan 0.000 0.443 112 L N -1.158 120.147 121.223 0.136 0.000 2.027 112 L HA -0.179 4.161 4.340 0.000 0.000 0.206 112 L C 2.758 179.717 176.870 0.147 0.000 1.074 112 L CA 1.731 56.666 54.840 0.158 0.000 0.745 112 L CB -0.410 41.792 42.059 0.239 0.000 0.898 112 L HN 0.419 nan 8.230 nan 0.000 0.433 113 R N 0.255 120.843 120.500 0.148 0.000 2.080 113 R HA -0.223 4.117 4.340 0.000 0.000 0.236 113 R C 2.257 178.627 176.300 0.116 0.000 1.137 113 R CA 1.705 57.887 56.100 0.136 0.000 0.943 113 R CB -0.550 29.830 30.300 0.133 0.000 0.846 113 R HN 0.154 nan 8.270 nan 0.000 0.431 114 Q N -0.233 119.634 119.800 0.111 0.000 2.135 114 Q HA 0.006 4.346 4.340 0.000 0.000 0.204 114 Q C 1.954 178.004 176.000 0.083 0.000 0.981 114 Q CA 2.229 58.085 55.803 0.089 0.000 0.856 114 Q CB -0.491 28.302 28.738 0.092 0.000 0.902 114 Q HN 0.493 nan 8.270 nan 0.000 0.425 115 A N -0.268 122.606 122.820 0.090 0.000 1.902 115 A HA -0.154 4.166 4.320 0.000 0.000 0.217 115 A C 2.019 179.651 177.584 0.080 0.000 1.181 115 A CA 1.343 53.429 52.037 0.081 0.000 0.623 115 A CB -0.680 18.370 19.000 0.084 0.000 0.818 115 A HN 0.411 nan 8.150 nan 0.000 0.443 116 L N -0.792 120.485 121.223 0.090 0.000 2.109 116 L HA -0.129 4.211 4.340 0.000 0.000 0.207 116 L C 2.631 179.547 176.870 0.077 0.000 1.086 116 L CA 1.027 55.920 54.840 0.087 0.000 0.760 116 L CB -0.512 41.608 42.059 0.102 0.000 0.910 116 L HN 0.329 nan 8.230 nan 0.000 0.437 117 E N 0.164 120.411 120.200 0.078 0.000 2.051 117 E HA -0.229 4.121 4.350 0.000 0.000 0.192 117 E C 2.157 178.795 176.600 0.065 0.000 0.991 117 E CA 1.144 57.586 56.400 0.070 0.000 0.799 117 E CB -0.319 29.422 29.700 0.068 0.000 0.748 117 E HN 0.269 nan 8.360 nan 0.000 0.449 118 L N 0.977 122.238 121.223 0.065 0.000 2.046 118 L HA -0.097 4.243 4.340 0.000 0.000 0.208 118 L C 2.225 179.124 176.870 0.049 0.000 1.077 118 L CA 2.044 56.919 54.840 0.058 0.000 0.747 118 L CB -0.761 41.332 42.059 0.057 0.000 0.896 118 L HN 0.038 nan 8.230 nan 0.000 0.432 119 A N -0.294 122.558 122.820 0.053 0.000 1.865 119 A HA -0.280 4.040 4.320 0.000 0.000 0.217 119 A C 2.560 180.171 177.584 0.044 0.000 1.191 119 A CA 1.987 54.054 52.037 0.050 0.000 0.623 119 A CB -0.759 18.276 19.000 0.059 0.000 0.826 119 A HN 0.502 nan 8.150 nan 0.000 0.444 120 R N -1.133 119.395 120.500 0.047 0.000 2.120 120 R HA -0.105 4.235 4.340 0.000 0.000 0.234 120 R C 2.190 178.509 176.300 0.031 0.000 1.123 120 R CA 1.697 57.820 56.100 0.038 0.000 0.975 120 R CB -0.304 30.018 30.300 0.038 0.000 0.866 120 R HN 0.603 nan 8.270 nan 0.000 0.446 121 M N -0.306 119.316 119.600 0.035 0.000 2.117 121 M HA -0.112 4.368 4.480 0.000 0.000 0.262 121 M C 1.934 178.243 176.300 0.015 0.000 1.065 121 M CA 2.074 57.391 55.300 0.028 0.000 1.114 121 M CB 0.029 32.652 32.600 0.038 0.000 1.361 121 M HN 0.301 nan 8.290 nan 0.000 0.408 122 A N -0.425 122.407 122.820 0.018 0.000 2.123 122 A HA 0.033 4.353 4.320 0.000 0.000 0.214 122 A C 0.517 178.110 177.584 0.015 0.000 1.152 122 A CA 0.788 52.832 52.037 0.012 0.000 0.728 122 A CB -0.186 18.823 19.000 0.016 0.000 0.814 122 A HN 0.576 nan 8.150 nan 0.000 0.464 123 N N -1.425 117.287 118.700 0.021 0.000 2.664 123 N HA 0.297 5.037 4.740 0.000 0.000 0.268 123 N C -2.823 172.701 175.510 0.024 0.000 1.222 123 N CA -1.399 51.665 53.050 0.022 0.000 0.805 123 N CB 1.373 39.877 38.487 0.029 0.000 1.399 123 N HN -0.241 nan 8.380 nan 0.000 0.547 124 P HA -0.020 nan 4.420 nan 0.000 0.218 124 P C -0.639 176.671 177.300 0.017 0.000 1.148 124 P CA 1.275 64.384 63.100 0.015 0.000 0.822 124 P CB 0.200 31.906 31.700 0.009 0.000 0.784 125 D N -0.720 119.693 120.400 0.020 0.000 2.889 125 D HA 0.067 4.707 4.640 0.000 0.000 0.243 125 D C 0.431 176.752 176.300 0.036 0.000 1.270 125 D CA -0.126 53.888 54.000 0.024 0.000 0.838 125 D CB -0.273 40.540 40.800 0.022 0.000 1.040 125 D HN 0.051 nan 8.370 nan 0.000 0.480 134 F N 3.921 123.944 119.950 0.121 0.000 2.408 134 F HA 0.804 5.331 4.527 0.000 0.000 0.344 134 F C 0.391 176.316 175.800 0.209 0.000 1.112 134 F CA -0.560 57.559 58.000 0.198 0.000 1.096 134 F CB 1.956 41.132 39.000 0.293 0.000 1.129 134 F HN 0.471 nan 8.300 nan 0.000 0.486 135 V N -0.132 119.896 119.914 0.190 0.000 3.001 135 V HA 0.806 4.926 4.120 0.000 0.000 0.314 135 V C -0.310 175.484 176.094 -0.499 0.000 1.099 135 V CA -1.094 61.197 62.300 -0.015 0.000 0.989 135 V CB 1.470 33.285 31.823 -0.012 0.000 1.040 135 V HN 0.743 nan 8.190 nan 0.000 0.434 136 S N 0.715 116.045 115.700 -0.616 0.000 2.584 136 S HA 0.462 4.932 4.470 0.000 0.000 0.273 136 S C -0.413 174.006 174.600 -0.302 0.000 1.311 136 S CA -0.231 57.454 58.200 -0.859 0.000 1.034 136 S CB 1.091 63.962 63.200 -0.548 0.000 0.939 136 S HN 1.067 nan 8.310 nan 0.000 0.513 137 D N 2.674 122.972 120.400 -0.170 0.000 2.443 137 D HA 0.502 5.142 4.640 0.000 0.000 0.221 137 D C -2.162 174.204 176.300 0.109 0.000 1.097 137 D CA -1.766 52.229 54.000 -0.009 0.000 0.865 137 D CB 1.060 41.874 40.800 0.023 0.000 1.034 137 D HN 0.356 nan 8.370 nan 0.000 0.511 138 P HA 0.395 nan 4.420 nan 0.000 0.289 138 P C -0.673 176.651 177.300 0.040 0.000 1.300 138 P CA -0.527 62.586 63.100 0.022 0.000 0.828 138 P CB 2.199 33.890 31.700 -0.014 0.000 1.235 139 T N -1.982 112.596 114.554 0.040 0.000 2.754 139 T HA 0.351 4.701 4.350 0.000 0.000 0.296 139 T C -1.798 173.010 174.700 0.180 0.000 1.205 139 T CA -0.481 61.689 62.100 0.116 0.000 1.009 139 T CB 0.215 69.248 68.868 0.275 0.000 1.368 139 T HN 0.320 nan 8.240 nan 0.000 0.509 140 W N 3.573 124.919 121.300 0.077 0.000 2.489 140 W HA 0.298 4.958 4.660 0.000 0.000 0.327 140 W C -2.071 174.373 176.519 -0.125 0.000 1.436 140 W CA -1.550 55.717 57.345 -0.130 0.000 1.315 140 W CB 0.224 29.465 29.460 -0.366 0.000 1.373 140 W HN 0.582 nan 8.180 nan 0.000 0.557 141 P HA -0.345 nan 4.420 nan 0.000 0.218 141 P C 1.486 178.508 177.300 -0.465 0.000 1.154 141 P CA 2.182 65.085 63.100 -0.328 0.000 0.872 141 P CB 0.145 31.644 31.700 -0.336 0.000 0.790 142 N N -1.606 116.499 118.700 -0.991 0.000 2.272 142 N HA -0.195 4.545 4.740 0.000 0.000 0.185 142 N C 1.621 176.885 175.510 -0.409 0.000 1.014 142 N CA 1.037 53.527 53.050 -0.934 0.000 0.870 142 N CB -0.375 36.998 38.487 -1.857 0.000 0.975 142 N HN 0.418 nan 8.380 nan 0.000 0.433 143 H N -0.220 118.753 119.070 -0.163 0.000 2.267 143 H HA -0.077 4.479 4.556 0.000 0.000 0.297 143 H C 2.213 177.539 175.328 -0.002 0.000 1.080 143 H CA 1.484 57.555 56.048 0.038 0.000 1.278 143 H CB 0.039 29.879 29.762 0.129 0.000 1.365 143 H HN -0.023 nan 8.280 nan 0.000 0.489 144 V N -0.040 119.937 119.914 0.106 0.000 2.490 144 V HA -0.268 3.852 4.120 0.000 0.000 0.250 144 V C 2.515 178.620 176.094 0.019 0.000 1.061 144 V CA 1.697 64.025 62.300 0.047 0.000 1.064 144 V CB -0.482 31.350 31.823 0.015 0.000 0.670 144 V HN 0.416 nan 8.190 nan 0.000 0.461 145 S N 0.210 115.889 115.700 -0.035 0.000 2.365 145 S HA -0.228 4.242 4.470 0.000 0.000 0.221 145 S C 1.934 176.550 174.600 0.027 0.000 1.037 145 S CA 2.240 60.414 58.200 -0.044 0.000 1.060 145 S CB -0.381 62.734 63.200 -0.142 0.000 0.974 145 S HN 0.519 nan 8.310 nan 0.000 0.427 146 I N 1.024 121.609 120.570 0.025 0.000 2.208 146 I HA -0.237 3.933 4.170 0.000 0.000 0.245 146 I C 2.598 178.817 176.117 0.170 0.000 1.097 146 I CA 1.592 62.954 61.300 0.104 0.000 1.363 146 I CB -0.404 37.653 38.000 0.094 0.000 1.051 146 I HN 0.395 nan 8.210 nan 0.000 0.413 147 M N 0.113 119.786 119.600 0.121 0.000 2.229 147 M HA -0.174 4.306 4.480 0.000 0.000 0.264 147 M C 1.841 178.190 176.300 0.082 0.000 1.063 147 M CA 1.867 57.226 55.300 0.100 0.000 1.114 147 M CB -0.628 32.019 32.600 0.079 0.000 1.387 147 M HN 0.294 nan 8.290 nan 0.000 0.420 148 N N 0.071 118.822 118.700 0.085 0.000 2.106 148 N HA -0.146 4.594 4.740 0.000 0.000 0.188 148 N C 1.628 177.194 175.510 0.092 0.000 1.029 148 N CA 1.019 54.109 53.050 0.067 0.000 0.848 148 N CB -0.193 38.328 38.487 0.056 0.000 1.007 148 N HN 0.160 nan 8.380 nan 0.000 0.423 149 F N 1.924 121.871 119.950 -0.006 0.000 2.091 149 F HA -0.118 4.409 4.527 0.000 0.000 0.299 149 F C 2.092 177.895 175.800 0.005 0.000 1.103 149 F CA 1.471 59.469 58.000 -0.002 0.000 1.228 149 F CB -0.233 38.766 39.000 -0.003 0.000 0.984 149 F HN -0.019 nan 8.300 nan 0.000 0.477 150 M N -0.277 119.329 119.600 0.011 0.000 2.460 150 M HA 0.072 4.552 4.480 0.000 0.000 0.263 150 M C 1.470 177.711 176.300 -0.098 0.000 1.071 150 M CA 1.195 56.444 55.300 -0.084 0.000 1.096 150 M CB -0.704 31.929 32.600 0.056 0.000 1.408 150 M HN 0.430 nan 8.290 nan 0.000 0.463 151 G N 1.579 110.340 108.800 -0.065 0.000 2.160 151 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 151 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 151 G C -0.026 174.861 174.900 -0.022 0.000 1.022 151 G CA -0.165 44.903 45.100 -0.052 0.000 0.741 151 G HN 0.382 nan 8.290 nan 0.000 0.508 155 V N 2.933 122.814 119.914 -0.055 0.000 2.398 155 V HA 0.517 4.637 4.120 0.000 0.000 0.286 155 V C -0.037 175.969 176.094 -0.146 0.000 1.026 155 V CA -0.304 61.950 62.300 -0.076 0.000 0.868 155 V CB 1.621 33.423 31.823 -0.034 0.000 0.982 155 V HN 0.482 nan 8.190 nan 0.000 0.443 156 Q N 2.059 121.701 119.800 -0.263 0.000 2.377 156 Q HA 0.653 4.994 4.340 0.000 0.000 0.271 156 Q C -0.459 175.383 176.000 -0.263 0.000 1.077 156 Q CA -0.724 54.856 55.803 -0.371 0.000 0.820 156 Q CB 2.846 31.119 28.738 -0.775 0.000 1.347 156 Q HN 0.895 nan 8.270 nan 0.000 0.444 157 T N -1.445 113.027 114.554 -0.138 0.000 2.918 157 T HA 0.668 5.018 4.350 0.000 0.000 0.286 157 T C -0.833 173.940 174.700 0.122 0.000 1.026 157 T CA -0.679 61.394 62.100 -0.046 0.000 1.031 157 T CB 0.671 69.503 68.868 -0.059 0.000 1.046 157 T HN 0.500 nan 8.240 nan 0.000 0.479 158 Y N -0.682 119.731 120.300 0.188 0.000 2.446 158 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 158 Y C 0.102 176.109 175.900 0.177 0.000 0.984 158 Y CA -1.747 56.480 58.100 0.211 0.000 1.058 158 Y CB 1.098 39.718 38.460 0.267 0.000 1.220 158 Y HN 0.634 nan 8.280 nan 0.000 0.455 159 R N 2.113 122.796 120.500 0.305 0.000 2.570 159 R HA 0.059 4.399 4.340 0.000 0.000 0.277 159 R C -0.832 175.671 176.300 0.338 0.000 1.039 159 R CA 0.625 56.856 56.100 0.218 0.000 1.065 159 R CB 0.239 30.616 30.300 0.128 0.000 0.964 159 R HN 0.979 nan 8.270 nan 0.000 0.428 160 Y N 2.277 122.650 120.300 0.121 0.000 3.260 160 Y HA 0.179 4.729 4.550 0.000 0.000 0.202 160 Y C -0.421 175.535 175.900 0.094 0.000 0.962 160 Y CA -0.378 57.795 58.100 0.121 0.000 1.582 160 Y CB 0.323 38.812 38.460 0.049 0.000 1.478 160 Y HN 0.472 nan 8.280 nan 0.000 0.384 161 F N 3.758 123.778 119.950 0.117 0.000 2.472 161 F HA 0.197 4.724 4.527 0.000 0.000 0.364 161 F C 0.235 176.011 175.800 -0.039 0.000 1.090 161 F CA -0.725 57.280 58.000 0.008 0.000 1.188 161 F CB 0.268 39.306 39.000 0.064 0.000 1.105 161 F HN 0.107 nan 8.300 nan 0.000 0.536 162 D N 6.000 126.057 120.400 -0.572 0.000 2.453 162 D HA 0.188 4.828 4.640 0.000 0.000 0.223 162 D C 1.128 176.996 176.300 -0.719 0.000 1.183 162 D CA 0.370 54.086 54.000 -0.473 0.000 0.933 162 D CB 1.123 41.712 40.800 -0.352 0.000 1.038 162 D HN 0.799 nan 8.370 nan 0.000 0.513 163 A N 4.296 126.832 122.820 -0.475 0.000 1.944 163 A HA -0.278 4.042 4.320 0.000 0.000 0.222 163 A C 1.999 179.385 177.584 -0.330 0.000 1.237 163 A CA 1.547 53.386 52.037 -0.330 0.000 0.668 163 A CB -0.290 18.655 19.000 -0.091 0.000 0.830 163 A HN 0.603 nan 8.150 nan 0.000 0.471 164 E N -0.782 119.257 120.200 -0.269 0.000 2.016 164 E HA -0.131 4.219 4.350 0.000 0.000 0.190 164 E C 2.299 178.741 176.600 -0.263 0.000 0.985 164 E CA 2.092 58.362 56.400 -0.217 0.000 0.802 164 E CB -0.509 29.101 29.700 -0.150 0.000 0.762 164 E HN 0.722 nan 8.360 nan 0.000 0.448 165 T N -1.876 112.516 114.554 -0.269 0.000 3.113 165 T HA 0.062 4.412 4.350 0.000 0.000 0.256 165 T C 0.788 175.323 174.700 -0.276 0.000 1.131 165 T CA 0.562 62.530 62.100 -0.220 0.000 1.074 165 T CB -0.018 68.761 68.868 -0.148 0.000 0.944 165 T HN 0.147 nan 8.240 nan 0.000 0.516 166 R N -0.116 120.079 120.500 -0.509 0.000 4.000 166 R HA -0.111 4.229 4.340 0.000 0.000 0.362 166 R C 0.800 177.047 176.300 -0.088 0.000 1.183 166 R CA 0.908 56.721 56.100 -0.479 0.000 1.011 166 R CB -2.144 27.917 30.300 -0.398 0.000 1.501 166 R HN 0.724 nan 8.270 nan 0.000 0.553 167 G N -1.263 107.407 108.800 -0.217 0.000 2.736 167 G HA2 0.580 4.540 3.960 0.000 0.000 0.229 167 G HA3 0.580 4.540 3.960 0.000 0.000 0.229 167 G C -0.657 174.115 174.900 -0.214 0.000 1.380 167 G CA -0.253 44.799 45.100 -0.081 0.000 1.040 167 G HN 0.038 nan 8.290 nan 0.000 0.568 168 V N 0.623 120.403 119.914 -0.224 0.000 2.481 168 V HA 0.221 4.341 4.120 0.000 0.000 0.286 168 V C -0.398 175.562 176.094 -0.224 0.000 1.042 168 V CA -0.369 61.712 62.300 -0.365 0.000 0.928 168 V CB 1.592 33.112 31.823 -0.505 0.000 0.986 168 V HN 0.704 nan 8.190 nan 0.000 0.462 169 D N 3.266 123.545 120.400 -0.202 0.000 2.619 169 D HA 0.091 4.731 4.640 0.000 0.000 0.224 169 D C 0.772 177.061 176.300 -0.019 0.000 1.133 169 D CA -0.243 53.700 54.000 -0.094 0.000 1.017 169 D CB -0.045 40.709 40.800 -0.078 0.000 1.077 169 D HN 0.379 nan 8.370 nan 0.000 0.503 170 F N 2.096 121.939 119.950 -0.178 0.000 2.095 170 F HA -0.163 4.364 4.527 0.000 0.000 0.298 170 F C 1.900 177.641 175.800 -0.097 0.000 1.104 170 F CA 1.355 59.263 58.000 -0.154 0.000 1.232 170 F CB 0.162 39.072 39.000 -0.150 0.000 0.987 170 F HN 0.278 nan 8.300 nan 0.000 0.475 171 E N -0.054 120.080 120.200 -0.110 0.000 2.118 171 E HA -0.168 4.182 4.350 0.000 0.000 0.195 171 E C 2.543 179.047 176.600 -0.160 0.000 0.992 171 E CA 1.229 57.522 56.400 -0.178 0.000 0.804 171 E CB -1.224 28.428 29.700 -0.080 0.000 0.741 171 E HN 0.512 nan 8.360 nan 0.000 0.458 172 G N 1.025 109.771 108.800 -0.090 0.000 2.403 172 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 172 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 172 G C 1.636 176.521 174.900 -0.025 0.000 1.154 172 G CA 0.819 45.895 45.100 -0.040 0.000 0.784 172 G HN 0.199 nan 8.290 nan 0.000 0.538 173 M N 0.307 119.880 119.600 -0.045 0.000 2.067 173 M HA -0.015 4.465 4.480 0.000 0.000 0.260 173 M C 2.556 178.754 176.300 -0.170 0.000 1.069 173 M CA 1.707 57.004 55.300 -0.005 0.000 1.117 173 M CB -0.159 32.457 32.600 0.027 0.000 1.334 173 M HN 0.088 nan 8.290 nan 0.000 0.407 174 K N 0.248 120.419 120.400 -0.381 0.000 2.063 174 K HA -0.143 4.177 4.320 0.000 0.000 0.208 174 K C 2.021 178.492 176.600 -0.216 0.000 1.048 174 K CA 1.489 57.541 56.287 -0.391 0.000 0.928 174 K CB -0.394 31.768 32.500 -0.563 0.000 0.713 174 K HN 0.487 nan 8.250 nan 0.000 0.442 175 A N 2.062 124.789 122.820 -0.156 0.000 1.877 175 A HA -0.211 4.109 4.320 0.000 0.000 0.216 175 A C 1.626 179.193 177.584 -0.029 0.000 1.186 175 A CA 1.988 53.977 52.037 -0.081 0.000 0.620 175 A CB -0.407 18.560 19.000 -0.055 0.000 0.822 175 A HN 0.184 nan 8.150 nan 0.000 0.443 176 D N 0.043 120.451 120.400 0.015 0.000 2.117 176 D HA -0.069 4.571 4.640 0.000 0.000 0.198 176 D C 1.961 178.308 176.300 0.077 0.000 0.982 176 D CA 0.815 54.883 54.000 0.112 0.000 0.828 176 D CB -0.383 40.551 40.800 0.224 0.000 0.967 176 D HN 0.428 nan 8.370 nan 0.000 0.464 177 L N 0.751 121.930 121.223 -0.073 0.000 2.083 177 L HA -0.127 4.213 4.340 0.000 0.000 0.209 177 L C 2.411 179.149 176.870 -0.220 0.000 1.083 177 L CA 0.995 55.684 54.840 -0.250 0.000 0.752 177 L CB -0.471 41.398 42.059 -0.317 0.000 0.899 177 L HN -0.011 nan 8.230 nan 0.000 0.433 178 A N 0.005 122.745 122.820 -0.134 0.000 2.131 178 A HA -0.119 4.201 4.320 0.000 0.000 0.220 178 A C 2.327 179.875 177.584 -0.060 0.000 1.158 178 A CA 1.547 53.525 52.037 -0.098 0.000 0.665 178 A CB -0.478 18.476 19.000 -0.077 0.000 0.795 178 A HN 0.422 nan 8.150 nan 0.000 0.460 179 A N -0.773 122.036 122.820 -0.019 0.000 2.208 179 A HA 0.570 4.890 4.320 0.000 0.000 0.209 179 A C 1.284 178.916 177.584 0.080 0.000 1.161 179 A CA 0.636 52.707 52.037 0.056 0.000 0.782 179 A CB -0.653 18.428 19.000 0.134 0.000 0.816 179 A HN 0.925 nan 8.150 nan 0.000 0.477 180 A N 0.648 123.411 122.820 -0.093 0.000 2.440 180 A HA 0.458 4.778 4.320 0.000 0.000 0.251 180 A C 0.388 177.946 177.584 -0.045 0.000 1.089 180 A CA -0.189 51.746 52.037 -0.170 0.000 0.779 180 A CB 0.129 18.700 19.000 -0.715 0.000 1.022 180 A HN 0.481 nan 8.150 nan 0.000 0.492 181 K N 1.041 121.472 120.400 0.051 0.000 2.098 181 K HA 0.275 4.595 4.320 0.000 0.000 0.244 181 K C 0.295 176.905 176.600 0.016 0.000 1.014 181 K CA -0.572 55.737 56.287 0.037 0.000 0.917 181 K CB 0.813 33.352 32.500 0.065 0.000 1.072 181 K HN 0.825 nan 8.250 nan 0.000 0.477 182 K N -0.737 119.671 120.400 0.012 0.000 2.219 182 K HA 0.230 4.550 4.320 0.000 0.000 0.258 182 K C 0.651 177.267 176.600 0.026 0.000 1.008 182 K CA 0.133 56.425 56.287 0.008 0.000 0.928 182 K CB 0.619 33.123 32.500 0.006 0.000 0.983 182 K HN 0.683 nan 8.250 nan 0.000 0.484 183 G N 0.756 109.572 108.800 0.027 0.000 2.179 183 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 183 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 183 G C -0.581 174.355 174.900 0.061 0.000 0.977 183 G CA 0.440 45.563 45.100 0.039 0.000 0.641 183 G HN 0.732 nan 8.290 nan 0.000 0.533 184 D N -0.097 120.347 120.400 0.072 0.000 2.340 184 D HA 0.650 5.290 4.640 0.000 0.000 0.251 184 D C 0.549 176.911 176.300 0.104 0.000 1.080 184 D CA -0.195 53.883 54.000 0.130 0.000 0.971 184 D CB 1.145 42.066 40.800 0.202 0.000 1.137 184 D HN 0.326 nan 8.370 nan 0.000 0.475 185 M N 0.959 120.657 119.600 0.163 0.000 2.456 185 M HA 0.476 4.956 4.480 0.000 0.000 0.324 185 M C -1.810 174.600 176.300 0.185 0.000 1.124 185 M CA -0.756 54.623 55.300 0.131 0.000 0.959 185 M CB 1.662 34.334 32.600 0.121 0.000 1.692 185 M HN 0.004 nan 8.290 nan 0.000 0.444 186 V N 5.370 125.352 119.914 0.113 0.000 2.409 186 V HA 0.371 4.491 4.120 0.000 0.000 0.291 186 V C -0.802 175.396 176.094 0.173 0.000 1.020 186 V CA -0.841 61.545 62.300 0.144 0.000 0.848 186 V CB 1.418 33.221 31.823 -0.033 0.000 0.990 186 V HN 0.746 nan 8.190 nan 0.000 0.430 187 L N 7.194 128.562 121.223 0.242 0.000 2.268 187 L HA 0.499 4.839 4.340 0.000 0.000 0.289 187 L C -0.692 176.338 176.870 0.267 0.000 1.064 187 L CA 0.347 55.278 54.840 0.151 0.000 0.824 187 L CB 0.331 42.384 42.059 -0.010 0.000 1.202 187 L HN 0.368 nan 8.230 nan 0.000 0.433 188 L N 4.955 126.328 121.223 0.250 0.000 2.334 188 L HA 0.456 4.796 4.340 0.000 0.000 0.273 188 L C 0.082 177.176 176.870 0.374 0.000 1.013 188 L CA -0.454 54.617 54.840 0.386 0.000 0.816 188 L CB 1.592 43.894 42.059 0.404 0.000 1.278 188 L HN 0.571 nan 8.230 nan 0.000 0.431 189 H N 1.316 120.571 119.070 0.308 0.000 2.562 189 H HA 0.145 4.701 4.556 0.000 0.000 0.314 189 H C 0.878 176.461 175.328 0.426 0.000 1.079 189 H CA -0.017 56.203 56.048 0.287 0.000 1.349 189 H CB 1.788 31.690 29.762 0.233 0.000 1.432 189 H HN 0.876 nan 8.280 nan 0.000 0.479 190 G N 2.654 111.694 108.800 0.399 0.000 2.432 190 G HA2 -0.135 3.825 3.960 0.000 0.000 0.219 190 G HA3 -0.135 3.825 3.960 0.000 0.000 0.219 190 G C 0.566 175.688 174.900 0.370 0.000 1.135 190 G CA 1.100 46.385 45.100 0.308 0.000 0.767 190 G HN 0.788 nan 8.290 nan 0.000 0.550 191 C N -5.041 114.489 119.300 0.384 0.000 3.216 191 C HA 0.449 4.909 4.460 0.000 0.000 0.346 191 C C 0.244 175.436 174.990 0.337 0.000 1.384 191 C CA -1.118 58.112 59.018 0.353 0.000 1.208 191 C CB 0.455 28.346 27.740 0.253 0.000 1.483 191 C HN 0.891 nan 8.230 nan 0.000 0.453 192 C N 2.065 121.525 119.300 0.267 0.000 2.865 192 C HA -0.112 4.348 4.460 0.000 0.000 0.254 192 C C 0.496 175.605 174.990 0.200 0.000 1.239 192 C CA 1.107 60.229 59.018 0.174 0.000 2.512 192 C CB -3.204 24.580 27.740 0.074 0.000 1.556 192 C HN 1.190 nan 8.230 nan 0.000 0.433 193 H N 2.377 121.505 119.070 0.097 0.000 3.046 193 H HA 0.103 4.659 4.556 0.000 0.000 0.303 193 H C 0.481 175.782 175.328 -0.045 0.000 1.002 193 H CA 0.926 56.944 56.048 -0.051 0.000 1.460 193 H CB 0.505 30.170 29.762 -0.162 0.000 1.493 193 H HN 0.711 nan 8.280 nan 0.000 0.559 194 N N 6.953 125.468 118.700 -0.309 0.000 2.419 194 N HA 0.130 4.870 4.740 0.000 0.000 0.277 194 N C -1.965 173.327 175.510 -0.363 0.000 1.006 194 N CA -2.235 50.690 53.050 -0.208 0.000 0.923 194 N CB 1.655 40.096 38.487 -0.077 0.000 1.140 194 N HN 0.385 nan 8.380 nan 0.000 0.488 195 P HA 0.042 nan 4.420 nan 0.000 0.252 195 P C 0.921 178.151 177.300 -0.118 0.000 1.218 195 P CA 0.509 63.469 63.100 -0.234 0.000 0.807 195 P CB 0.281 31.848 31.700 -0.222 0.000 1.072 196 T N -2.987 111.520 114.554 -0.078 0.000 2.708 196 T HA 0.034 4.384 4.350 0.000 0.000 0.266 196 T C 1.856 176.466 174.700 -0.150 0.000 1.037 196 T CA 1.932 63.888 62.100 -0.241 0.000 1.146 196 T CB -1.482 67.135 68.868 -0.419 0.000 0.865 196 T HN 0.213 nan 8.240 nan 0.000 0.435 197 G N 1.403 110.194 108.800 -0.015 0.000 2.175 197 G HA2 0.002 3.962 3.960 0.000 0.000 0.244 197 G HA3 0.002 3.962 3.960 0.000 0.000 0.244 197 G C 0.244 175.024 174.900 -0.201 0.000 0.982 197 G CA 0.061 45.139 45.100 -0.036 0.000 0.641 197 G HN 1.312 nan 8.290 nan 0.000 0.527 198 A N 0.366 123.041 122.820 -0.241 0.000 2.328 198 A HA 0.688 5.008 4.320 0.000 0.000 0.284 198 A C 0.182 177.822 177.584 0.093 0.000 1.160 198 A CA -0.141 51.839 52.037 -0.094 0.000 0.818 198 A CB 0.367 19.397 19.000 0.050 0.000 1.087 198 A HN 0.390 nan 8.150 nan 0.000 0.504 199 N N 1.607 120.363 118.700 0.094 0.000 2.262 199 N HA 0.455 5.195 4.740 0.000 0.000 0.295 199 N C -0.938 174.586 175.510 0.024 0.000 1.161 199 N CA -0.577 52.562 53.050 0.148 0.000 0.767 199 N CB 1.549 40.161 38.487 0.209 0.000 1.499 199 N HN 0.547 nan 8.380 nan 0.000 0.476 200 L N 0.784 121.985 121.223 -0.036 0.000 2.453 200 L HA 0.286 4.626 4.340 0.000 0.000 0.261 200 L C 1.419 178.254 176.870 -0.057 0.000 1.179 200 L CA -0.303 54.379 54.840 -0.263 0.000 0.813 200 L CB 0.417 42.054 42.059 -0.703 0.000 1.110 200 L HN 0.644 nan 8.230 nan 0.000 0.466 201 T N -1.537 112.945 114.554 -0.120 0.000 2.881 201 T HA 0.224 4.574 4.350 0.000 0.000 0.278 201 T C 0.815 175.628 174.700 0.190 0.000 0.982 201 T CA -0.814 61.309 62.100 0.039 0.000 0.989 201 T CB 1.296 70.139 68.868 -0.042 0.000 1.058 201 T HN 0.422 nan 8.240 nan 0.000 0.529 202 L N 1.319 122.673 121.223 0.219 0.000 2.079 202 L HA -0.026 4.314 4.340 0.000 0.000 0.210 202 L C 2.073 179.055 176.870 0.187 0.000 1.081 202 L CA 2.511 57.504 54.840 0.256 0.000 0.752 202 L CB -1.271 40.859 42.059 0.118 0.000 0.896 202 L HN 0.954 nan 8.230 nan 0.000 0.433 203 D N -2.178 118.267 120.400 0.074 0.000 2.117 203 D HA -0.268 4.372 4.640 0.000 0.000 0.197 203 D C 1.874 178.177 176.300 0.005 0.000 0.987 203 D CA 1.293 55.315 54.000 0.037 0.000 0.829 203 D CB -0.470 40.330 40.800 -0.000 0.000 0.961 203 D HN 0.493 nan 8.370 nan 0.000 0.460 204 Q N -0.648 119.056 119.800 -0.160 0.000 2.124 204 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 204 Q C 1.784 177.727 176.000 -0.094 0.000 0.977 204 Q CA 1.141 56.681 55.803 -0.438 0.000 0.850 204 Q CB -0.274 27.801 28.738 -1.104 0.000 0.901 204 Q HN 0.501 nan 8.270 nan 0.000 0.429 205 W N 0.621 121.900 121.300 -0.036 0.000 2.358 205 W HA -0.177 4.483 4.660 0.000 0.000 0.303 205 W C 2.524 179.078 176.519 0.059 0.000 1.208 205 W CA 1.063 58.431 57.345 0.038 0.000 1.274 205 W CB -0.195 29.282 29.460 0.028 0.000 1.138 205 W HN 0.153 nan 8.180 nan 0.000 0.515 206 A N -0.043 122.946 122.820 0.280 0.000 1.933 206 A HA -0.253 4.067 4.320 0.000 0.000 0.218 206 A C 1.739 179.419 177.584 0.160 0.000 1.175 206 A CA 2.038 54.183 52.037 0.181 0.000 0.628 206 A CB -0.814 18.261 19.000 0.124 0.000 0.814 206 A HN 0.342 nan 8.150 nan 0.000 0.444 207 E N 0.024 120.335 120.200 0.186 0.000 2.031 207 E HA -0.164 4.186 4.350 0.000 0.000 0.193 207 E C 1.775 178.463 176.600 0.148 0.000 0.994 207 E CA 1.452 57.967 56.400 0.192 0.000 0.800 207 E CB -0.223 29.703 29.700 0.376 0.000 0.752 207 E HN 0.428 nan 8.360 nan 0.000 0.447 208 I N 1.124 121.809 120.570 0.191 0.000 2.264 208 I HA -0.248 3.922 4.170 0.000 0.000 0.248 208 I C 2.365 178.539 176.117 0.095 0.000 1.111 208 I CA 1.499 62.861 61.300 0.103 0.000 1.382 208 I CB -1.678 36.376 38.000 0.089 0.000 1.060 208 I HN 0.236 nan 8.210 nan 0.000 0.418 209 A N 0.187 123.096 122.820 0.149 0.000 1.933 209 A HA -0.168 4.152 4.320 0.000 0.000 0.218 209 A C 2.582 180.202 177.584 0.060 0.000 1.175 209 A CA 1.996 54.102 52.037 0.114 0.000 0.628 209 A CB -0.653 18.424 19.000 0.127 0.000 0.814 209 A HN 0.433 nan 8.150 nan 0.000 0.444 210 S N -0.009 115.724 115.700 0.055 0.000 2.348 210 S HA -0.126 4.344 4.470 0.000 0.000 0.221 210 S C 1.839 176.439 174.600 -0.000 0.000 1.033 210 S CA 1.505 59.721 58.200 0.026 0.000 1.010 210 S CB -0.508 62.709 63.200 0.027 0.000 0.891 210 S HN 0.552 nan 8.310 nan 0.000 0.442 211 I N 1.526 122.086 120.570 -0.017 0.000 2.127 211 I HA -0.214 3.956 4.170 0.000 0.000 0.241 211 I C 2.192 178.275 176.117 -0.056 0.000 1.075 211 I CA 1.198 62.466 61.300 -0.054 0.000 1.334 211 I CB -0.514 37.428 38.000 -0.096 0.000 1.040 211 I HN 0.226 nan 8.210 nan 0.000 0.405 212 L N 0.400 121.597 121.223 -0.044 0.000 2.043 212 L HA -0.285 4.055 4.340 0.000 0.000 0.212 212 L C 2.640 179.495 176.870 -0.026 0.000 1.075 212 L CA 1.758 56.572 54.840 -0.042 0.000 0.752 212 L CB -0.617 41.439 42.059 -0.005 0.000 0.891 212 L HN 0.369 nan 8.230 nan 0.000 0.432 213 E N 0.382 120.577 120.200 -0.009 0.000 2.072 213 E HA -0.278 4.072 4.350 0.000 0.000 0.191 213 E C 2.143 178.736 176.600 -0.012 0.000 0.985 213 E CA 1.236 57.634 56.400 -0.004 0.000 0.801 213 E CB 0.160 29.864 29.700 0.006 0.000 0.750 213 E HN 0.168 nan 8.360 nan 0.000 0.452 214 K N 0.064 120.453 120.400 -0.019 0.000 2.155 214 K HA -0.067 4.253 4.320 0.000 0.000 0.203 214 K C 1.989 178.573 176.600 -0.028 0.000 1.052 214 K CA 1.858 58.132 56.287 -0.021 0.000 0.948 214 K CB -0.261 32.225 32.500 -0.024 0.000 0.728 214 K HN 0.258 nan 8.250 nan 0.000 0.448 215 T N -3.773 110.756 114.554 -0.043 0.000 3.043 215 T HA 0.157 4.507 4.350 0.000 0.000 0.263 215 T C 1.435 176.111 174.700 -0.039 0.000 1.094 215 T CA 0.509 62.578 62.100 -0.052 0.000 1.127 215 T CB -0.201 68.612 68.868 -0.093 0.000 0.905 215 T HN 0.306 nan 8.240 nan 0.000 0.490 216 G N 1.482 110.262 108.800 -0.032 0.000 2.147 216 G HA2 0.001 3.961 3.960 0.000 0.000 0.244 216 G HA3 0.001 3.961 3.960 0.000 0.000 0.244 216 G C 0.189 175.077 174.900 -0.020 0.000 1.005 216 G CA -0.060 45.029 45.100 -0.018 0.000 0.713 216 G HN 1.153 nan 8.290 nan 0.000 0.515 217 A N -0.524 122.271 122.820 -0.042 0.000 2.340 217 A HA 0.759 5.079 4.320 0.000 0.000 0.268 217 A C 0.272 177.846 177.584 -0.016 0.000 1.100 217 A CA -0.113 51.897 52.037 -0.045 0.000 0.803 217 A CB 0.975 19.902 19.000 -0.121 0.000 1.043 217 A HN 1.553 nan 8.150 nan 0.000 0.488 218 L N 4.652 125.880 121.223 0.008 0.000 2.260 218 L HA 0.479 4.819 4.340 0.000 0.000 0.289 218 L C -2.185 174.707 176.870 0.038 0.000 1.057 218 L CA -1.685 53.170 54.840 0.026 0.000 0.811 218 L CB 1.071 43.151 42.059 0.036 0.000 1.184 218 L HN 0.428 nan 8.230 nan 0.000 0.429 219 P HA 0.168 nan 4.420 nan 0.000 0.286 219 P C -1.265 176.081 177.300 0.077 0.000 1.269 219 P CA -0.516 62.626 63.100 0.071 0.000 0.787 219 P CB 1.608 33.362 31.700 0.090 0.000 0.920 220 L N 5.441 126.717 121.223 0.088 0.000 2.295 220 L HA 0.452 4.792 4.340 0.000 0.000 0.281 220 L C -0.676 176.246 176.870 0.086 0.000 1.018 220 L CA -0.590 54.295 54.840 0.076 0.000 0.841 220 L CB 0.310 42.410 42.059 0.068 0.000 1.218 220 L HN 0.245 nan 8.230 nan 0.000 0.424 221 I N 4.348 124.969 120.570 0.085 0.000 2.315 221 I HA 0.247 4.417 4.170 0.000 0.000 0.291 221 I C -0.403 175.749 176.117 0.059 0.000 1.006 221 I CA -0.464 60.898 61.300 0.102 0.000 1.265 221 I CB 1.349 39.408 38.000 0.100 0.000 1.387 221 I HN 0.554 nan 8.210 nan 0.000 0.475 222 D N 7.557 127.974 120.400 0.030 0.000 2.380 222 D HA 0.223 4.863 4.640 0.000 0.000 0.230 222 D C -1.003 175.306 176.300 0.015 0.000 1.154 222 D CA -0.347 53.642 54.000 -0.018 0.000 0.859 222 D CB 1.149 41.874 40.800 -0.126 0.000 1.045 222 D HN 0.197 nan 8.370 nan 0.000 0.495 223 L N 4.213 125.448 121.223 0.020 0.000 2.335 223 L HA 0.552 4.892 4.340 0.000 0.000 0.268 223 L C 0.522 177.390 176.870 -0.003 0.000 1.037 223 L CA -0.222 54.645 54.840 0.045 0.000 0.895 223 L CB 0.881 42.969 42.059 0.047 0.000 1.266 223 L HN 0.474 nan 8.230 nan 0.000 0.439 224 A N 3.615 126.410 122.820 -0.042 0.000 2.229 224 A HA 0.229 4.549 4.320 0.000 0.000 0.211 224 A C 0.293 177.651 177.584 -0.376 0.000 1.193 224 A CA 0.333 52.217 52.037 -0.255 0.000 0.879 224 A CB 0.085 18.804 19.000 -0.468 0.000 0.911 224 A HN 0.590 nan 8.150 nan 0.000 0.492 225 Y N 0.324 120.665 120.300 0.068 0.000 2.634 225 Y HA 0.311 4.861 4.550 0.000 0.000 0.292 225 Y C 0.473 176.549 175.900 0.293 0.000 0.996 225 Y CA -0.652 57.536 58.100 0.147 0.000 1.165 225 Y CB 0.190 38.664 38.460 0.024 0.000 1.194 225 Y HN 0.349 nan 8.280 nan 0.000 0.585 226 Q N 0.978 120.961 119.800 0.304 0.000 2.262 226 Q HA 0.367 4.707 4.340 0.000 0.000 0.272 226 Q C 0.997 177.090 176.000 0.154 0.000 1.076 226 Q CA 1.218 57.144 55.803 0.205 0.000 0.905 226 Q CB 0.213 29.033 28.738 0.137 0.000 1.182 226 Q HN 0.836 nan 8.270 nan 0.000 0.390 227 G N 3.360 112.192 108.800 0.053 0.000 2.192 227 G HA2 -0.225 3.735 3.960 0.000 0.000 0.193 227 G HA3 -0.225 3.735 3.960 0.000 0.000 0.193 227 G C 0.034 174.720 174.900 -0.356 0.000 0.999 227 G CA -0.053 44.920 45.100 -0.212 0.000 0.659 227 G HN 0.653 nan 8.290 nan 0.000 0.503 228 F N 1.036 120.978 119.950 -0.014 0.000 2.717 228 F HA 0.396 4.923 4.527 0.000 0.000 0.297 228 F C 2.333 178.117 175.800 -0.027 0.000 1.113 228 F CA 0.916 58.900 58.000 -0.028 0.000 1.319 228 F CB 0.321 39.337 39.000 0.028 0.000 1.097 228 F HN 0.272 nan 8.300 nan 0.000 0.595 229 G N -0.072 108.822 108.800 0.157 0.000 2.583 229 G HA2 -0.069 3.892 3.960 0.000 0.000 0.215 229 G HA3 -0.069 3.892 3.960 0.000 0.000 0.215 229 G C 0.996 175.926 174.900 0.049 0.000 1.481 229 G CA 0.684 45.849 45.100 0.109 0.000 0.948 229 G HN 0.151 nan 8.290 nan 0.000 0.511 230 D N 0.138 120.557 120.400 0.032 0.000 2.449 230 D HA 0.340 4.981 4.640 0.000 0.000 0.210 230 D C 1.108 177.383 176.300 -0.042 0.000 1.094 230 D CA 0.929 54.929 54.000 -0.000 0.000 0.846 230 D CB 1.850 42.660 40.800 0.018 0.000 1.003 230 D HN 0.548 nan 8.370 nan 0.000 0.504 234 E N 0.920 121.089 120.200 -0.052 0.000 2.106 234 E HA -0.210 4.140 4.350 0.000 0.000 0.192 234 E C 1.535 178.113 176.600 -0.036 0.000 0.984 234 E CA 1.481 57.859 56.400 -0.037 0.000 0.806 234 E CB 0.170 29.848 29.700 -0.037 0.000 0.750 234 E HN 0.357 nan 8.360 nan 0.000 0.458 235 E N 1.579 121.759 120.200 -0.034 0.000 2.072 235 E HA -0.150 4.201 4.350 0.000 0.000 0.191 235 E C 1.385 177.977 176.600 -0.013 0.000 0.985 235 E CA 1.215 57.602 56.400 -0.022 0.000 0.801 235 E CB -0.139 29.552 29.700 -0.013 0.000 0.750 235 E HN 0.056 nan 8.360 nan 0.000 0.452 236 D N -0.431 119.971 120.400 0.002 0.000 2.309 236 D HA -0.087 4.553 4.640 0.000 0.000 0.212 236 D C 1.238 177.538 176.300 -0.001 0.000 0.968 236 D CA 1.205 55.225 54.000 0.034 0.000 0.882 236 D CB -0.065 40.777 40.800 0.070 0.000 0.918 236 D HN 0.321 nan 8.370 nan 0.000 0.503 237 A N 0.277 123.077 122.820 -0.034 0.000 2.195 237 A HA 0.375 4.695 4.320 0.000 0.000 0.210 237 A C 2.188 179.689 177.584 -0.139 0.000 1.165 237 A CA 0.851 52.846 52.037 -0.069 0.000 0.806 237 A CB -0.027 18.950 19.000 -0.039 0.000 0.847 237 A HN 0.139 nan 8.150 nan 0.000 0.482 238 A N 0.300 123.039 122.820 -0.134 0.000 1.903 238 A HA -0.057 4.263 4.320 0.000 0.000 0.219 238 A C 2.370 179.764 177.584 -0.317 0.000 1.191 238 A CA 2.247 54.185 52.037 -0.165 0.000 0.638 238 A CB -1.426 17.509 19.000 -0.108 0.000 0.823 238 A HN 0.752 nan 8.150 nan 0.000 0.451 239 G N -1.552 106.910 108.800 -0.564 0.000 2.421 239 G HA2 -0.165 3.795 3.960 0.000 0.000 0.216 239 G HA3 -0.165 3.795 3.960 0.000 0.000 0.216 239 G C 1.582 175.927 174.900 -0.926 0.000 1.171 239 G CA 1.685 46.029 45.100 -1.260 0.000 0.775 239 G HN 0.452 nan 8.290 nan 0.000 0.543 240 T N 0.653 114.851 114.554 -0.594 0.000 2.759 240 T HA -0.095 4.255 4.350 0.000 0.000 0.269 240 T C 2.488 177.062 174.700 -0.209 0.000 1.042 240 T CA 1.253 63.159 62.100 -0.324 0.000 1.140 240 T CB -0.141 68.622 68.868 -0.175 0.000 0.864 240 T HN 0.282 nan 8.240 nan 0.000 0.455 241 R N 0.398 120.783 120.500 -0.191 0.000 2.092 241 R HA 0.081 4.421 4.340 0.000 0.000 0.231 241 R C 2.424 178.662 176.300 -0.104 0.000 1.119 241 R CA 0.594 56.623 56.100 -0.118 0.000 0.970 241 R CB -0.449 29.793 30.300 -0.097 0.000 0.864 241 R HN 0.230 nan 8.270 nan 0.000 0.440 242 L N 1.117 122.254 121.223 -0.143 0.000 1.994 242 L HA -0.169 4.171 4.340 0.000 0.000 0.208 242 L C 1.943 178.793 176.870 -0.034 0.000 1.071 242 L CA 1.937 56.730 54.840 -0.078 0.000 0.745 242 L CB -0.524 41.486 42.059 -0.082 0.000 0.892 242 L HN 0.094 nan 8.230 nan 0.000 0.431 243 I N 0.853 121.394 120.570 -0.048 0.000 2.286 243 I HA -0.184 3.986 4.170 0.000 0.000 0.248 243 I C 2.792 178.910 176.117 0.001 0.000 1.115 243 I CA 1.388 62.697 61.300 0.015 0.000 1.392 243 I CB -0.908 37.120 38.000 0.047 0.000 1.065 243 I HN 0.273 nan 8.210 nan 0.000 0.418 244 A N -0.126 122.678 122.820 -0.026 0.000 2.070 244 A HA -0.184 4.136 4.320 0.000 0.000 0.220 244 A C 2.423 180.000 177.584 -0.011 0.000 1.159 244 A CA 2.073 54.099 52.037 -0.018 0.000 0.656 244 A CB -0.767 18.214 19.000 -0.031 0.000 0.800 244 A HN 0.530 nan 8.150 nan 0.000 0.453 245 S N -1.452 114.241 115.700 -0.012 0.000 2.470 245 S HA 0.090 4.560 4.470 0.000 0.000 0.222 245 S C 1.866 176.469 174.600 0.005 0.000 1.024 245 S CA 0.079 58.276 58.200 -0.005 0.000 0.931 245 S CB -0.053 63.142 63.200 -0.009 0.000 0.791 245 S HN 0.513 nan 8.310 nan 0.000 0.513 246 R N 0.731 121.238 120.500 0.012 0.000 2.090 246 R HA 0.337 4.677 4.340 0.000 0.000 0.219 246 R C 0.172 176.483 176.300 0.019 0.000 1.100 246 R CA 0.422 56.535 56.100 0.020 0.000 0.991 246 R CB -0.314 30.007 30.300 0.035 0.000 0.893 246 R HN 0.374 nan 8.270 nan 0.000 0.443 247 I N 4.058 124.641 120.570 0.021 0.000 2.331 247 I HA 0.147 4.317 4.170 0.000 0.000 0.292 247 I C -1.339 174.786 176.117 0.013 0.000 0.998 247 I CA -2.793 58.519 61.300 0.019 0.000 1.267 247 I CB 0.974 38.990 38.000 0.026 0.000 1.386 247 I HN -0.096 nan 8.210 nan 0.000 0.476 248 P HA -0.063 nan 4.420 nan 0.000 0.226 248 P C 0.225 177.531 177.300 0.009 0.000 1.153 248 P CA 0.931 64.036 63.100 0.008 0.000 0.777 248 P CB 0.961 32.665 31.700 0.007 0.000 0.794 249 E N 0.362 120.569 120.200 0.013 0.000 2.281 249 E HA 0.419 4.769 4.350 0.000 0.000 0.266 249 E C -1.516 175.097 176.600 0.020 0.000 0.893 249 E CA -0.807 55.602 56.400 0.015 0.000 0.798 249 E CB 2.331 32.039 29.700 0.015 0.000 1.245 249 E HN -0.145 nan 8.360 nan 0.000 0.410 250 V N 2.154 122.081 119.914 0.021 0.000 3.049 250 V HA 0.680 4.800 4.120 0.000 0.000 0.309 250 V C -2.117 173.994 176.094 0.029 0.000 1.148 250 V CA -0.839 61.478 62.300 0.028 0.000 0.990 250 V CB 1.874 33.714 31.823 0.028 0.000 1.039 250 V HN 0.526 nan 8.190 nan 0.000 0.430 251 L N 4.353 125.598 121.223 0.038 0.000 2.346 251 L HA 0.709 5.049 4.340 0.000 0.000 0.276 251 L C -0.445 176.449 176.870 0.040 0.000 1.006 251 L CA -0.300 54.563 54.840 0.039 0.000 0.817 251 L CB 1.626 43.714 42.059 0.047 0.000 1.272 251 L HN 0.677 nan 8.230 nan 0.000 0.421 252 I N 2.700 123.290 120.570 0.033 0.000 2.439 252 I HA 0.596 4.766 4.170 0.000 0.000 0.285 252 I C -0.221 175.916 176.117 0.033 0.000 1.021 252 I CA -0.697 60.621 61.300 0.030 0.000 1.091 252 I CB 1.969 39.977 38.000 0.013 0.000 1.242 252 I HN 0.655 nan 8.210 nan 0.000 0.439 253 A N 5.471 128.315 122.820 0.040 0.000 2.280 253 A HA 0.830 5.150 4.320 0.000 0.000 0.320 253 A C 0.052 177.652 177.584 0.027 0.000 1.366 253 A CA -0.363 51.700 52.037 0.044 0.000 0.938 253 A CB 0.399 19.436 19.000 0.061 0.000 1.157 253 A HN 0.775 nan 8.150 nan 0.000 0.536 254 A N 2.104 124.940 122.820 0.027 0.000 2.312 254 A HA 0.783 5.103 4.320 0.000 0.000 0.328 254 A C 0.240 177.836 177.584 0.020 0.000 1.158 254 A CA -0.330 51.718 52.037 0.018 0.000 0.821 254 A CB 1.033 20.042 19.000 0.015 0.000 1.170 254 A HN 1.199 nan 8.150 nan 0.000 0.490 255 S N 0.071 115.770 115.700 -0.003 0.000 2.532 255 S HA 0.402 4.872 4.470 0.000 0.000 0.299 255 S C 0.057 174.672 174.600 0.026 0.000 1.105 255 S CA -0.568 57.620 58.200 -0.020 0.000 1.018 255 S CB 0.905 64.033 63.200 -0.120 0.000 1.021 255 S HN 0.749 nan 8.310 nan 0.000 0.483 256 C N 3.033 122.364 119.300 0.052 0.000 2.906 256 C HA 0.216 4.676 4.460 0.000 0.000 0.274 256 C C 2.526 177.558 174.990 0.069 0.000 1.257 256 C CA -0.138 58.969 59.018 0.148 0.000 1.695 256 C CB -1.373 26.386 27.740 0.032 0.000 1.958 256 C HN 0.897 nan 8.230 nan 0.000 0.619 257 S N 2.122 117.776 115.700 -0.075 0.000 2.359 257 S HA -0.226 4.244 4.470 0.000 0.000 0.223 257 S C 1.882 176.130 174.600 -0.586 0.000 1.039 257 S CA 1.799 59.839 58.200 -0.267 0.000 1.042 257 S CB -0.094 63.019 63.200 -0.145 0.000 0.915 257 S HN 0.653 nan 8.310 nan 0.000 0.439 258 K N 1.833 122.021 120.400 -0.352 0.000 2.005 258 K HA 0.031 4.351 4.320 0.000 0.000 0.206 258 K C 1.764 178.491 176.600 0.211 0.000 1.044 258 K CA 1.258 57.415 56.287 -0.218 0.000 0.942 258 K CB -0.331 31.965 32.500 -0.340 0.000 0.727 258 K HN 0.423 nan 8.250 nan 0.000 0.439 259 N N 0.006 118.923 118.700 0.362 0.000 2.573 259 N HA -0.118 4.622 4.740 0.000 0.000 0.187 259 N C 0.682 176.287 175.510 0.159 0.000 1.107 259 N CA 1.128 54.384 53.050 0.343 0.000 0.918 259 N CB -0.182 38.463 38.487 0.263 0.000 0.966 259 N HN 0.144 nan 8.380 nan 0.000 0.448 260 F N -0.875 119.191 119.950 0.193 0.000 2.728 260 F HA 0.415 4.942 4.527 0.000 0.000 0.314 260 F C 1.588 177.409 175.800 0.035 0.000 1.094 260 F CA 0.010 58.072 58.000 0.104 0.000 1.217 260 F CB 0.387 39.321 39.000 -0.110 0.000 1.056 260 F HN 0.134 nan 8.300 nan 0.000 0.577 261 G N 2.380 111.220 108.800 0.066 0.000 2.305 261 G HA2 -0.315 3.645 3.960 0.000 0.000 0.287 261 G HA3 -0.315 3.645 3.960 0.000 0.000 0.287 261 G C 0.504 175.388 174.900 -0.027 0.000 1.036 261 G CA 0.678 45.749 45.100 -0.048 0.000 0.887 261 G HN 0.617 nan 8.290 nan 0.000 0.505 262 I N -3.708 116.786 120.570 -0.127 0.000 3.399 262 I HA 0.434 4.604 4.170 0.000 0.000 0.345 262 I C 1.561 177.681 176.117 0.006 0.000 1.512 262 I CA -1.266 60.038 61.300 0.006 0.000 1.047 262 I CB -0.330 37.669 38.000 -0.000 0.000 1.552 262 I HN 0.032 nan 8.210 nan 0.000 0.494 263 Y N 2.608 122.964 120.300 0.092 0.000 2.030 263 Y HA -0.331 4.219 4.550 0.000 0.000 0.272 263 Y C 2.841 178.769 175.900 0.046 0.000 1.185 263 Y CA 2.513 60.653 58.100 0.066 0.000 1.120 263 Y CB -0.664 37.840 38.460 0.073 0.000 0.955 263 Y HN 0.442 nan 8.280 nan 0.000 0.495 264 R N 0.421 121.064 120.500 0.238 0.000 2.285 264 R HA -0.078 4.262 4.340 0.000 0.000 0.213 264 R C 1.194 177.540 176.300 0.077 0.000 1.068 264 R CA 1.302 57.480 56.100 0.130 0.000 1.004 264 R CB -0.354 30.010 30.300 0.107 0.000 0.873 264 R HN 0.293 nan 8.270 nan 0.000 0.467 265 E N 1.292 121.535 120.200 0.071 0.000 2.285 265 E HA -0.020 4.331 4.350 0.000 0.000 0.194 265 E C -0.127 176.471 176.600 -0.004 0.000 0.997 265 E CA 0.242 56.666 56.400 0.039 0.000 0.845 265 E CB 0.026 29.750 29.700 0.041 0.000 0.782 265 E HN 0.176 nan 8.360 nan 0.000 0.491 266 R N 0.373 120.874 120.500 0.002 0.000 2.855 266 R HA -0.116 4.224 4.340 0.000 0.000 0.288 266 R C -0.285 175.983 176.300 -0.055 0.000 0.942 266 R CA 0.833 56.924 56.100 -0.015 0.000 0.705 266 R CB -3.058 27.225 30.300 -0.029 0.000 1.791 266 R HN 0.293 nan 8.270 nan 0.000 0.478 267 T N -1.181 113.341 114.554 -0.053 0.000 2.971 267 T HA 0.788 5.139 4.350 0.000 0.000 0.304 267 T C 0.160 174.866 174.700 0.011 0.000 1.038 267 T CA 0.410 62.463 62.100 -0.078 0.000 1.007 267 T CB 2.213 70.963 68.868 -0.197 0.000 1.055 267 T HN 0.803 nan 8.240 nan 0.000 0.451 268 G N 1.266 110.119 108.800 0.089 0.000 2.570 268 G HA2 0.696 4.656 3.960 0.000 0.000 0.310 268 G HA3 0.696 4.656 3.960 0.000 0.000 0.310 268 G C -0.824 174.214 174.900 0.230 0.000 1.266 268 G CA -0.052 45.137 45.100 0.148 0.000 0.825 268 G HN 1.904 nan 8.290 nan 0.000 0.483 269 C N -1.775 117.613 119.300 0.147 0.000 3.303 269 C HA 0.770 5.230 4.460 0.000 0.000 0.340 269 C C -1.531 173.506 174.990 0.077 0.000 1.274 269 C CA -0.993 58.109 59.018 0.141 0.000 1.234 269 C CB 0.675 28.483 27.740 0.114 0.000 1.532 269 C HN 1.328 nan 8.230 nan 0.000 0.483 270 L N 2.060 123.330 121.223 0.078 0.000 2.296 270 L HA 0.816 5.156 4.340 0.000 0.000 0.286 270 L C -0.859 176.034 176.870 0.039 0.000 1.023 270 L CA -0.644 54.232 54.840 0.060 0.000 0.812 270 L CB 1.098 43.200 42.059 0.072 0.000 1.223 270 L HN 0.817 nan 8.230 nan 0.000 0.421 271 L N 5.613 126.850 121.223 0.024 0.000 2.296 271 L HA 0.767 5.107 4.340 0.000 0.000 0.286 271 L C -0.153 176.729 176.870 0.019 0.000 1.023 271 L CA -0.663 54.183 54.840 0.011 0.000 0.812 271 L CB 1.687 43.742 42.059 -0.006 0.000 1.223 271 L HN 0.803 nan 8.230 nan 0.000 0.421 272 A N 4.839 127.670 122.820 0.019 0.000 2.267 272 A HA 0.690 5.010 4.320 0.000 0.000 0.315 272 A C -0.861 176.732 177.584 0.014 0.000 1.297 272 A CA -0.479 51.571 52.037 0.021 0.000 0.865 272 A CB 0.552 19.568 19.000 0.026 0.000 1.165 272 A HN 0.503 nan 8.150 nan 0.000 0.513 273 L N 2.475 123.706 121.223 0.013 0.000 2.276 273 L HA 0.463 4.803 4.340 0.000 0.000 0.286 273 L C -0.108 176.768 176.870 0.010 0.000 1.061 273 L CA 0.301 55.146 54.840 0.008 0.000 0.807 273 L CB 0.873 42.935 42.059 0.005 0.000 1.177 273 L HN 0.742 nan 8.230 nan 0.000 0.429 274 C N 1.067 120.371 119.300 0.007 0.000 2.595 274 C HA 0.677 5.137 4.460 0.000 0.000 0.338 274 C C 1.515 176.508 174.990 0.005 0.000 1.219 274 C CA -0.659 58.363 59.018 0.007 0.000 1.811 274 C CB 1.538 29.283 27.740 0.007 0.000 2.313 274 C HN 0.929 nan 8.230 nan 0.000 0.499 275 A N 0.219 123.042 122.820 0.005 0.000 2.167 275 A HA 0.212 4.532 4.320 0.000 0.000 0.214 275 A C 0.284 177.869 177.584 0.003 0.000 1.151 275 A CA 1.293 53.332 52.037 0.004 0.000 0.735 275 A CB -0.509 18.494 19.000 0.004 0.000 0.802 275 A HN 1.023 nan 8.150 nan 0.000 0.467 276 D N -5.146 115.256 120.400 0.003 0.000 2.622 276 D HA 0.544 5.184 4.640 0.000 0.000 0.255 276 D C 0.465 176.766 176.300 0.002 0.000 1.246 276 D CA -0.139 53.862 54.000 0.002 0.000 0.795 276 D CB 0.915 41.715 40.800 0.001 0.000 1.369 276 D HN -0.042 nan 8.370 nan 0.000 0.425 277 A N 0.650 123.471 122.820 0.002 0.000 1.933 277 A HA 0.097 4.417 4.320 0.000 0.000 0.218 277 A C 2.212 179.797 177.584 0.001 0.000 1.175 277 A CA 2.228 54.266 52.037 0.002 0.000 0.628 277 A CB -1.307 17.694 19.000 0.002 0.000 0.814 277 A HN 0.748 nan 8.150 nan 0.000 0.444 278 A N -0.697 122.123 122.820 0.000 0.000 1.865 278 A HA -0.126 4.194 4.320 0.000 0.000 0.217 278 A C 2.322 179.905 177.584 -0.002 0.000 1.191 278 A CA 2.418 54.454 52.037 -0.002 0.000 0.623 278 A CB -1.421 17.577 19.000 -0.003 0.000 0.826 278 A HN 0.451 nan 8.150 nan 0.000 0.444 279 T N -0.548 114.005 114.554 -0.001 0.000 2.788 279 T HA -0.153 4.197 4.350 0.000 0.000 0.268 279 T C 2.049 176.750 174.700 0.002 0.000 1.044 279 T CA 1.257 63.357 62.100 -0.000 0.000 1.139 279 T CB -0.288 68.581 68.868 0.002 0.000 0.867 279 T HN 0.470 nan 8.240 nan 0.000 0.454 280 R N 1.105 121.607 120.500 0.004 0.000 2.091 280 R HA -0.135 4.205 4.340 0.000 0.000 0.238 280 R C 2.037 178.341 176.300 0.007 0.000 1.136 280 R CA 1.401 57.505 56.100 0.006 0.000 0.959 280 R CB -0.196 30.108 30.300 0.006 0.000 0.856 280 R HN 0.313 nan 8.270 nan 0.000 0.437 281 E N 0.861 121.063 120.200 0.004 0.000 2.153 281 E HA -0.153 4.197 4.350 0.000 0.000 0.194 281 E C 2.148 178.748 176.600 -0.001 0.000 0.988 281 E CA 0.723 57.125 56.400 0.003 0.000 0.811 281 E CB -0.272 29.428 29.700 0.001 0.000 0.746 281 E HN 0.396 nan 8.360 nan 0.000 0.466 282 L N 0.359 121.579 121.223 -0.005 0.000 1.988 282 L HA -0.165 4.175 4.340 0.000 0.000 0.207 282 L C 2.528 179.394 176.870 -0.006 0.000 1.071 282 L CA 1.255 56.087 54.840 -0.013 0.000 0.744 282 L CB -0.607 41.443 42.059 -0.015 0.000 0.893 282 L HN 0.080 nan 8.230 nan 0.000 0.433 283 A N -0.496 122.326 122.820 0.004 0.000 1.892 283 A HA -0.335 3.985 4.320 0.000 0.000 0.218 283 A C 2.161 179.759 177.584 0.023 0.000 1.188 283 A CA 2.205 54.251 52.037 0.015 0.000 0.631 283 A CB -0.692 18.319 19.000 0.017 0.000 0.822 283 A HN 0.432 nan 8.150 nan 0.000 0.447 284 Q N -0.264 119.549 119.800 0.022 0.000 2.096 284 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 284 Q C 1.994 178.015 176.000 0.034 0.000 0.982 284 Q CA 2.277 58.098 55.803 0.029 0.000 0.850 284 Q CB -1.072 27.681 28.738 0.025 0.000 0.901 284 Q HN 0.528 nan 8.270 nan 0.000 0.422 285 G N -0.294 108.519 108.800 0.022 0.000 2.418 285 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 285 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 285 G C 1.451 176.378 174.900 0.047 0.000 1.158 285 G CA 0.995 46.108 45.100 0.022 0.000 0.771 285 G HN 0.527 nan 8.290 nan 0.000 0.545 286 A N 0.193 123.031 122.820 0.029 0.000 2.015 286 A HA 0.167 4.487 4.320 0.000 0.000 0.219 286 A C 2.425 180.087 177.584 0.130 0.000 1.163 286 A CA 1.528 53.602 52.037 0.062 0.000 0.646 286 A CB -0.273 18.737 19.000 0.017 0.000 0.806 286 A HN 0.395 nan 8.150 nan 0.000 0.448 287 M N -0.708 118.941 119.600 0.082 0.000 2.156 287 M HA -0.076 4.404 4.480 0.000 0.000 0.264 287 M C 2.530 178.862 176.300 0.053 0.000 1.067 287 M CA 1.368 56.709 55.300 0.068 0.000 1.131 287 M CB -0.296 32.337 32.600 0.055 0.000 1.368 287 M HN 0.455 nan 8.290 nan 0.000 0.416 288 A N -0.011 122.844 122.820 0.058 0.000 1.898 288 A HA -0.183 4.137 4.320 0.000 0.000 0.216 288 A C 2.000 179.584 177.584 -0.000 0.000 1.181 288 A CA 1.286 53.334 52.037 0.019 0.000 0.620 288 A CB -1.028 17.988 19.000 0.028 0.000 0.819 288 A HN 0.541 nan 8.150 nan 0.000 0.442 289 F N 0.083 119.983 119.950 -0.083 0.000 2.161 289 F HA -0.162 4.365 4.527 0.000 0.000 0.300 289 F C 1.740 177.470 175.800 -0.116 0.000 1.089 289 F CA 1.580 59.524 58.000 -0.094 0.000 1.282 289 F CB -0.201 38.760 39.000 -0.064 0.000 1.010 289 F HN 0.169 nan 8.300 nan 0.000 0.485 290 L N 0.860 122.069 121.223 -0.024 0.000 2.131 290 L HA -0.203 4.137 4.340 0.000 0.000 0.210 290 L C 1.993 178.677 176.870 -0.310 0.000 1.092 290 L CA 1.571 56.327 54.840 -0.140 0.000 0.759 290 L CB -1.289 40.772 42.059 0.003 0.000 0.903 290 L HN 0.133 nan 8.230 nan 0.000 0.435 291 N N -0.881 117.637 118.700 -0.303 0.000 2.207 291 N HA -0.104 4.637 4.740 0.000 0.000 0.182 291 N C 1.977 177.153 175.510 -0.558 0.000 1.020 291 N CA 0.754 53.513 53.050 -0.485 0.000 0.858 291 N CB -0.137 38.203 38.487 -0.245 0.000 0.991 291 N HN 0.208 nan 8.380 nan 0.000 0.427 292 R N 0.515 120.752 120.500 -0.438 0.000 2.105 292 R HA -0.073 4.267 4.340 0.000 0.000 0.239 292 R C 1.080 177.120 176.300 -0.434 0.000 1.135 292 R CA 1.195 57.037 56.100 -0.430 0.000 0.967 292 R CB 0.144 30.218 30.300 -0.377 0.000 0.861 292 R HN 0.231 nan 8.270 nan 0.000 0.442 293 Q N -0.956 118.524 119.800 -0.535 0.000 2.432 293 Q HA -0.002 4.338 4.340 0.000 0.000 0.205 293 Q C 1.500 177.308 176.000 -0.321 0.000 0.945 293 Q CA 1.168 56.701 55.803 -0.451 0.000 0.924 293 Q CB 0.473 28.863 28.738 -0.579 0.000 1.016 293 Q HN 0.358 nan 8.270 nan 0.000 0.503 294 T N -0.510 113.801 114.554 -0.404 0.000 3.004 294 T HA 0.009 4.359 4.350 0.000 0.000 0.243 294 T C 0.628 175.208 174.700 -0.200 0.000 1.020 294 T CA 0.973 62.869 62.100 -0.340 0.000 1.145 294 T CB 0.069 68.633 68.868 -0.506 0.000 0.876 294 T HN 0.445 nan 8.240 nan 0.000 0.449 295 Y N -1.288 118.970 120.300 -0.069 0.000 3.024 295 Y HA 0.671 5.221 4.550 0.000 0.000 0.283 295 Y C 0.546 176.420 175.900 -0.044 0.000 1.040 295 Y CA -0.668 57.411 58.100 -0.035 0.000 1.283 295 Y CB -0.327 38.133 38.460 -0.001 0.000 1.367 295 Y HN 0.055 nan 8.280 nan 0.000 0.589 296 S N -0.022 115.623 115.700 -0.091 0.000 4.120 296 S HA -0.244 4.226 4.470 0.000 0.000 0.625 296 S C -0.220 174.302 174.600 -0.129 0.000 1.925 296 S CA 0.927 59.009 58.200 -0.197 0.000 4.213 296 S CB -1.535 61.630 63.200 -0.058 0.000 0.206 296 S HN 0.407 nan 8.310 nan 0.000 0.523 297 F N 5.287 125.326 119.950 0.149 0.000 2.418 297 F HA 0.425 4.952 4.527 0.000 0.000 0.341 297 F C -1.235 174.716 175.800 0.251 0.000 1.120 297 F CA -1.038 57.073 58.000 0.184 0.000 1.232 297 F CB 0.057 39.158 39.000 0.168 0.000 1.175 297 F HN 0.263 nan 8.300 nan 0.000 0.569 298 P HA 0.235 nan 4.420 nan 0.000 0.278 298 P C -2.698 174.670 177.300 0.112 0.000 1.258 298 P CA -1.747 61.469 63.100 0.194 0.000 0.811 298 P CB 0.224 32.034 31.700 0.184 0.000 1.063 299 P HA 0.098 nan 4.420 nan 0.000 0.267 299 P C 0.343 177.652 177.300 0.014 0.000 1.209 299 P CA 0.063 63.166 63.100 0.005 0.000 0.763 299 P CB 0.037 31.698 31.700 -0.064 0.000 0.816 300 F N 3.562 123.470 119.950 -0.070 0.000 2.118 300 F HA -0.120 4.407 4.527 0.000 0.000 0.293 300 F C 2.427 178.149 175.800 -0.130 0.000 1.102 300 F CA 1.473 59.409 58.000 -0.106 0.000 1.247 300 F CB -0.626 38.335 39.000 -0.065 0.000 1.017 300 F HN 0.419 nan 8.300 nan 0.000 0.475 301 H N -0.230 118.832 119.070 -0.014 0.000 2.297 301 H HA -0.211 4.345 4.556 0.000 0.000 0.289 301 H C 2.382 177.535 175.328 -0.292 0.000 1.105 301 H CA 2.359 58.330 56.048 -0.128 0.000 1.219 301 H CB -0.938 28.813 29.762 -0.018 0.000 1.351 301 H HN 0.397 nan 8.280 nan 0.000 0.481 302 G N -0.779 107.871 108.800 -0.249 0.000 2.408 302 G HA2 -0.173 3.787 3.960 0.000 0.000 0.217 302 G HA3 -0.173 3.787 3.960 0.000 0.000 0.217 302 G C 1.895 176.478 174.900 -0.529 0.000 1.150 302 G CA 0.791 45.693 45.100 -0.330 0.000 0.776 302 G HN 0.630 nan 8.290 nan 0.000 0.542 303 A N 0.669 123.064 122.820 -0.709 0.000 1.933 303 A HA -0.007 4.313 4.320 0.000 0.000 0.218 303 A C 2.229 179.342 177.584 -0.786 0.000 1.175 303 A CA 2.325 53.690 52.037 -1.120 0.000 0.628 303 A CB -0.332 17.827 19.000 -1.402 0.000 0.814 303 A HN 0.313 nan 8.150 nan 0.000 0.444 304 K N 0.261 120.139 120.400 -0.869 0.000 2.057 304 K HA 0.036 4.356 4.320 0.000 0.000 0.206 304 K C 1.607 177.906 176.600 -0.502 0.000 1.050 304 K CA 1.369 57.201 56.287 -0.758 0.000 0.935 304 K CB -0.561 31.313 32.500 -1.042 0.000 0.715 304 K HN 0.528 nan 8.250 nan 0.000 0.439 305 I N -0.160 120.087 120.570 -0.539 0.000 2.163 305 I HA -0.292 3.878 4.170 0.000 0.000 0.243 305 I C 2.008 177.876 176.117 -0.415 0.000 1.085 305 I CA 1.027 62.073 61.300 -0.423 0.000 1.347 305 I CB -0.307 37.449 38.000 -0.406 0.000 1.044 305 I HN -0.080 nan 8.210 nan 0.000 0.408 306 V N 1.074 120.667 119.914 -0.534 0.000 2.255 306 V HA -0.315 3.805 4.120 0.000 0.000 0.247 306 V C 2.698 178.549 176.094 -0.406 0.000 1.051 306 V CA 2.421 64.284 62.300 -0.729 0.000 1.018 306 V CB -0.984 30.424 31.823 -0.690 0.000 0.641 306 V HN 0.625 nan 8.190 nan 0.000 0.445 307 S N -0.341 115.239 115.700 -0.201 0.000 2.368 307 S HA -0.253 4.217 4.470 0.000 0.000 0.225 307 S C 1.939 176.463 174.600 -0.127 0.000 1.030 307 S CA 2.059 60.192 58.200 -0.113 0.000 0.999 307 S CB -1.020 62.162 63.200 -0.031 0.000 0.844 307 S HN 0.595 nan 8.310 nan 0.000 0.459 308 T N 2.529 116.989 114.554 -0.156 0.000 2.652 308 T HA -0.071 4.279 4.350 0.000 0.000 0.267 308 T C 1.943 176.589 174.700 -0.091 0.000 1.039 308 T CA 1.607 63.639 62.100 -0.113 0.000 1.153 308 T CB -0.793 67.998 68.868 -0.128 0.000 0.863 308 T HN 0.299 nan 8.240 nan 0.000 0.428 309 V N 1.353 121.192 119.914 -0.125 0.000 2.233 309 V HA -0.142 3.978 4.120 0.000 0.000 0.247 309 V C 2.510 178.578 176.094 -0.043 0.000 1.050 309 V CA 1.446 63.699 62.300 -0.077 0.000 1.010 309 V CB -0.737 31.016 31.823 -0.117 0.000 0.637 309 V HN 0.296 nan 8.190 nan 0.000 0.444 310 L N 0.846 122.017 121.223 -0.087 0.000 2.127 310 L HA -0.141 4.200 4.340 0.000 0.000 0.211 310 L C 2.533 179.400 176.870 -0.006 0.000 1.089 310 L CA 2.637 57.457 54.840 -0.033 0.000 0.757 310 L CB -1.224 40.793 42.059 -0.070 0.000 0.899 310 L HN 0.698 nan 8.230 nan 0.000 0.434 311 T N -6.598 107.942 114.554 -0.024 0.000 3.060 311 T HA 0.064 4.414 4.350 0.000 0.000 0.249 311 T C 0.772 175.473 174.700 0.001 0.000 1.079 311 T CA 0.072 62.165 62.100 -0.011 0.000 1.013 311 T CB -0.339 68.518 68.868 -0.019 0.000 0.975 311 T HN 0.131 nan 8.240 nan 0.000 0.518 312 T N 3.965 118.522 114.554 0.005 0.000 3.029 312 T HA 0.339 4.689 4.350 0.000 0.000 0.346 312 T C -1.944 172.777 174.700 0.034 0.000 1.211 312 T CA -1.244 60.865 62.100 0.015 0.000 1.009 312 T CB 1.340 70.213 68.868 0.008 0.000 1.084 312 T HN -0.011 nan 8.240 nan 0.000 0.536 313 P HA -0.262 nan 4.420 nan 0.000 0.222 313 P C 1.489 178.818 177.300 0.048 0.000 1.155 313 P CA 1.204 64.329 63.100 0.041 0.000 0.890 313 P CB 0.359 32.076 31.700 0.028 0.000 0.790 314 E N -1.052 119.173 120.200 0.041 0.000 2.051 314 E HA -0.191 4.159 4.350 0.000 0.000 0.192 314 E C 1.800 178.438 176.600 0.063 0.000 0.991 314 E CA 1.040 57.466 56.400 0.043 0.000 0.799 314 E CB -0.455 29.265 29.700 0.034 0.000 0.748 314 E HN 0.009 nan 8.360 nan 0.000 0.449 315 L N 1.223 122.487 121.223 0.068 0.000 2.027 315 L HA -0.119 4.221 4.340 0.000 0.000 0.206 315 L C 2.635 179.601 176.870 0.160 0.000 1.074 315 L CA 1.616 56.513 54.840 0.094 0.000 0.745 315 L CB -0.792 41.303 42.059 0.061 0.000 0.898 315 L HN 0.121 nan 8.230 nan 0.000 0.433 316 R N -0.471 120.124 120.500 0.158 0.000 2.096 316 R HA -0.177 4.163 4.340 0.000 0.000 0.235 316 R C 2.157 178.602 176.300 0.242 0.000 1.127 316 R CA 1.386 57.646 56.100 0.266 0.000 0.968 316 R CB -0.188 30.233 30.300 0.202 0.000 0.861 316 R HN 0.355 nan 8.270 nan 0.000 0.440 317 A N 0.997 123.895 122.820 0.129 0.000 1.865 317 A HA -0.240 4.081 4.320 0.000 0.000 0.217 317 A C 1.846 179.460 177.584 0.049 0.000 1.191 317 A CA 2.027 54.103 52.037 0.066 0.000 0.623 317 A CB -0.787 18.238 19.000 0.041 0.000 0.826 317 A HN 0.511 nan 8.150 nan 0.000 0.444 318 D N -1.973 118.475 120.400 0.080 0.000 2.144 318 D HA -0.179 4.461 4.640 0.000 0.000 0.200 318 D C 1.619 177.965 176.300 0.077 0.000 0.978 318 D CA 1.442 55.480 54.000 0.064 0.000 0.833 318 D CB -0.298 40.550 40.800 0.080 0.000 0.961 318 D HN 0.609 nan 8.370 nan 0.000 0.470 319 W N 0.840 122.115 121.300 -0.040 0.000 2.355 319 W HA -0.153 4.507 4.660 0.000 0.000 0.309 319 W C 2.155 178.589 176.519 -0.141 0.000 1.206 319 W CA 1.603 58.899 57.345 -0.082 0.000 1.284 319 W CB -0.565 28.854 29.460 -0.068 0.000 1.145 319 W HN -0.046 nan 8.180 nan 0.000 0.502 320 M N 0.570 119.941 119.600 -0.382 0.000 2.080 320 M HA -0.216 4.264 4.480 0.000 0.000 0.260 320 M C 2.398 178.434 176.300 -0.439 0.000 1.068 320 M CA 2.350 57.284 55.300 -0.609 0.000 1.109 320 M CB -1.032 31.383 32.600 -0.309 0.000 1.342 320 M HN 0.159 nan 8.290 nan 0.000 0.405 321 A N -0.055 122.618 122.820 -0.245 0.000 1.883 321 A HA -0.251 4.069 4.320 0.000 0.000 0.217 321 A C 1.983 179.441 177.584 -0.209 0.000 1.186 321 A CA 2.179 54.106 52.037 -0.183 0.000 0.624 321 A CB -0.880 18.060 19.000 -0.099 0.000 0.822 321 A HN 0.591 nan 8.150 nan 0.000 0.444 322 E N -0.851 119.225 120.200 -0.207 0.000 2.072 322 E HA -0.178 4.172 4.350 0.000 0.000 0.191 322 E C 1.866 178.278 176.600 -0.314 0.000 0.985 322 E CA 1.175 57.462 56.400 -0.189 0.000 0.801 322 E CB -0.172 29.471 29.700 -0.096 0.000 0.750 322 E HN 0.432 nan 8.360 nan 0.000 0.452 323 L N 1.294 122.211 121.223 -0.511 0.000 2.141 323 L HA -0.136 4.204 4.340 0.000 0.000 0.209 323 L C 2.156 178.702 176.870 -0.540 0.000 1.094 323 L CA 1.824 56.268 54.840 -0.659 0.000 0.763 323 L CB -0.310 41.144 42.059 -1.009 0.000 0.908 323 L HN 0.120 nan 8.230 nan 0.000 0.437 324 E N -0.200 119.746 120.200 -0.424 0.000 2.106 324 E HA -0.134 4.216 4.350 0.000 0.000 0.192 324 E C 2.100 178.557 176.600 -0.238 0.000 0.984 324 E CA 1.379 57.594 56.400 -0.307 0.000 0.806 324 E CB -0.270 29.285 29.700 -0.243 0.000 0.750 324 E HN 0.484 nan 8.360 nan 0.000 0.458 325 A N 0.152 122.843 122.820 -0.215 0.000 1.902 325 A HA -0.122 4.198 4.320 0.000 0.000 0.217 325 A C 2.493 179.983 177.584 -0.158 0.000 1.181 325 A CA 1.662 53.611 52.037 -0.147 0.000 0.623 325 A CB -0.821 18.113 19.000 -0.110 0.000 0.818 325 A HN 0.189 nan 8.150 nan 0.000 0.443 326 V N 0.174 119.934 119.914 -0.258 0.000 2.261 326 V HA -0.280 3.840 4.120 0.000 0.000 0.246 326 V C 2.661 178.608 176.094 -0.246 0.000 1.047 326 V CA 2.351 64.448 62.300 -0.338 0.000 1.015 326 V CB -0.854 30.582 31.823 -0.644 0.000 0.642 326 V HN 0.672 nan 8.190 nan 0.000 0.446 327 R N 0.689 121.009 120.500 -0.301 0.000 2.083 327 R HA -0.204 4.136 4.340 0.000 0.000 0.237 327 R C 2.569 178.807 176.300 -0.104 0.000 1.137 327 R CA 2.198 58.176 56.100 -0.203 0.000 0.951 327 R CB -0.367 29.779 30.300 -0.258 0.000 0.851 327 R HN 0.706 nan 8.270 nan 0.000 0.434 328 S N -0.836 114.799 115.700 -0.108 0.000 2.383 328 S HA -0.033 4.437 4.470 0.000 0.000 0.227 328 S C 2.155 176.735 174.600 -0.033 0.000 1.026 328 S CA 0.837 58.998 58.200 -0.064 0.000 0.981 328 S CB -0.659 62.500 63.200 -0.069 0.000 0.818 328 S HN 0.519 nan 8.310 nan 0.000 0.472 329 G N 1.898 110.682 108.800 -0.027 0.000 2.446 329 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 329 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 329 G C 1.542 176.462 174.900 0.033 0.000 1.168 329 G CA 1.089 46.197 45.100 0.014 0.000 0.771 329 G HN 0.476 nan 8.290 nan 0.000 0.551 330 M N -0.302 119.324 119.600 0.042 0.000 2.117 330 M HA 0.064 4.545 4.480 0.000 0.000 0.262 330 M C 2.587 178.905 176.300 0.030 0.000 1.065 330 M CA 0.955 56.289 55.300 0.057 0.000 1.114 330 M CB -0.405 32.242 32.600 0.077 0.000 1.361 330 M HN 0.225 nan 8.290 nan 0.000 0.408 331 L N 0.144 121.376 121.223 0.015 0.000 2.083 331 L HA -0.232 4.108 4.340 0.000 0.000 0.209 331 L C 2.793 179.665 176.870 0.004 0.000 1.083 331 L CA 1.416 56.262 54.840 0.010 0.000 0.752 331 L CB -0.352 41.707 42.059 0.000 0.000 0.899 331 L HN 0.251 nan 8.230 nan 0.000 0.433 332 R N -0.190 120.311 120.500 0.002 0.000 2.081 332 R HA -0.192 4.148 4.340 0.000 0.000 0.235 332 R C 2.262 178.561 176.300 -0.000 0.000 1.131 332 R CA 1.696 57.795 56.100 -0.001 0.000 0.960 332 R CB -0.353 29.948 30.300 0.001 0.000 0.856 332 R HN 0.394 nan 8.270 nan 0.000 0.436 333 L N 0.380 121.607 121.223 0.008 0.000 2.017 333 L HA -0.152 4.188 4.340 0.000 0.000 0.208 333 L C 2.767 179.631 176.870 -0.009 0.000 1.073 333 L CA 1.547 56.389 54.840 0.004 0.000 0.745 333 L CB -0.345 41.724 42.059 0.017 0.000 0.894 333 L HN 0.238 nan 8.230 nan 0.000 0.432 334 R N -0.278 120.219 120.500 -0.005 0.000 2.105 334 R HA -0.232 4.109 4.340 0.000 0.000 0.239 334 R C 2.134 178.412 176.300 -0.038 0.000 1.135 334 R CA 1.620 57.708 56.100 -0.019 0.000 0.967 334 R CB -0.365 29.934 30.300 -0.001 0.000 0.861 334 R HN 0.427 nan 8.270 nan 0.000 0.442 335 E N 1.052 121.237 120.200 -0.025 0.000 2.072 335 E HA -0.261 4.089 4.350 0.000 0.000 0.191 335 E C 2.163 178.743 176.600 -0.034 0.000 0.985 335 E CA 1.223 57.606 56.400 -0.029 0.000 0.801 335 E CB 0.126 29.816 29.700 -0.017 0.000 0.750 335 E HN 0.314 nan 8.360 nan 0.000 0.452 336 Q N 0.243 120.026 119.800 -0.029 0.000 2.020 336 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 336 Q C 2.308 178.280 176.000 -0.047 0.000 0.982 336 Q CA 1.540 57.325 55.803 -0.030 0.000 0.838 336 Q CB -0.202 28.523 28.738 -0.022 0.000 0.899 336 Q HN 0.339 nan 8.270 nan 0.000 0.423 337 L N 0.704 121.893 121.223 -0.057 0.000 1.989 337 L HA -0.152 4.188 4.340 0.000 0.000 0.211 337 L C 2.302 179.104 176.870 -0.114 0.000 1.071 337 L CA 2.374 57.162 54.840 -0.086 0.000 0.749 337 L CB -0.965 41.042 42.059 -0.087 0.000 0.890 337 L HN 0.327 nan 8.230 nan 0.000 0.431 338 A N -0.532 122.223 122.820 -0.107 0.000 1.883 338 A HA -0.148 4.172 4.320 0.000 0.000 0.217 338 A C 2.356 179.897 177.584 -0.072 0.000 1.186 338 A CA 1.842 53.813 52.037 -0.111 0.000 0.624 338 A CB -1.715 17.224 19.000 -0.103 0.000 0.822 338 A HN 0.568 nan 8.150 nan 0.000 0.444 339 G N -0.668 108.099 108.800 -0.055 0.000 2.459 339 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 339 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 339 G C 1.467 176.343 174.900 -0.040 0.000 1.183 339 G CA 0.997 46.076 45.100 -0.036 0.000 0.776 339 G HN 0.631 nan 8.290 nan 0.000 0.552 340 E N -0.010 120.156 120.200 -0.057 0.000 2.077 340 E HA -0.062 4.288 4.350 0.000 0.000 0.193 340 E C 2.667 179.216 176.600 -0.085 0.000 0.989 340 E CA 0.554 56.917 56.400 -0.063 0.000 0.800 340 E CB -0.192 29.465 29.700 -0.070 0.000 0.746 340 E HN 0.407 nan 8.360 nan 0.000 0.452 341 L N 0.336 121.477 121.223 -0.137 0.000 2.046 341 L HA -0.200 4.140 4.340 0.000 0.000 0.208 341 L C 2.782 179.640 176.870 -0.020 0.000 1.077 341 L CA 1.182 55.895 54.840 -0.211 0.000 0.747 341 L CB -0.323 41.488 42.059 -0.413 0.000 0.896 341 L HN 0.059 nan 8.230 nan 0.000 0.432 342 R N 0.025 120.538 120.500 0.023 0.000 2.090 342 R HA -0.128 4.212 4.340 0.000 0.000 0.228 342 R C 0.884 177.206 176.300 0.037 0.000 1.110 342 R CA 1.364 57.502 56.100 0.062 0.000 0.973 342 R CB 0.050 30.373 30.300 0.038 0.000 0.869 342 R HN 0.279 nan 8.270 nan 0.000 0.440 343 D N 0.267 120.672 120.400 0.009 0.000 2.352 343 D HA -0.006 4.634 4.640 0.000 0.000 0.236 343 D C 0.453 176.755 176.300 0.004 0.000 1.148 343 D CA 0.239 54.242 54.000 0.006 0.000 0.844 343 D CB 0.688 41.486 40.800 -0.003 0.000 0.933 343 D HN 0.164 nan 8.370 nan 0.000 0.507 344 L N 0.160 121.388 121.223 0.008 0.000 3.259 344 L HA 0.118 4.458 4.340 0.000 0.000 0.292 344 L C 0.740 177.633 176.870 0.038 0.000 1.219 344 L CA 0.427 55.270 54.840 0.006 0.000 1.035 344 L CB 0.063 42.103 42.059 -0.033 0.000 1.424 344 L HN -0.035 nan 8.230 nan 0.000 0.603 345 S N -3.601 112.137 115.700 0.063 0.000 2.475 345 S HA 0.172 4.642 4.470 0.000 0.000 0.270 345 S C 1.158 175.801 174.600 0.072 0.000 1.026 345 S CA 0.429 58.683 58.200 0.090 0.000 1.437 345 S CB 0.425 63.728 63.200 0.172 0.000 1.215 345 S HN 0.395 nan 8.310 nan 0.000 0.648 346 G N 1.888 110.724 108.800 0.060 0.000 2.273 346 G HA2 -0.127 3.833 3.960 0.000 0.000 0.280 346 G HA3 -0.127 3.833 3.960 0.000 0.000 0.280 346 G C -0.027 174.900 174.900 0.045 0.000 1.047 346 G CA 0.511 45.637 45.100 0.044 0.000 0.869 346 G HN 1.794 nan 8.290 nan 0.000 0.502 347 S N -2.037 113.700 115.700 0.063 0.000 2.564 347 S HA 0.624 5.094 4.470 0.000 0.000 0.274 347 S C -0.298 174.332 174.600 0.050 0.000 1.124 347 S CA -0.435 57.792 58.200 0.046 0.000 0.869 347 S CB 2.083 65.304 63.200 0.035 0.000 1.105 347 S HN -0.059 nan 8.310 nan 0.000 0.472 348 D N 0.501 120.913 120.400 0.020 0.000 2.325 348 D HA 0.210 4.850 4.640 0.000 0.000 0.234 348 D C 1.619 177.918 176.300 -0.001 0.000 1.122 348 D CA -0.069 53.941 54.000 0.017 0.000 0.850 348 D CB 0.055 40.860 40.800 0.008 0.000 0.921 348 D HN 0.393 nan 8.370 nan 0.000 0.513 349 R N 0.075 120.544 120.500 -0.051 0.000 2.103 349 R HA -0.119 4.221 4.340 0.000 0.000 0.234 349 R C 0.892 177.106 176.300 -0.143 0.000 1.132 349 R CA 1.027 57.016 56.100 -0.184 0.000 0.925 349 R CB -0.502 29.523 30.300 -0.457 0.000 0.842 349 R HN 0.258 nan 8.270 nan 0.000 0.430 350 F N 0.715 120.671 119.950 0.009 0.000 2.703 350 F HA 0.117 4.644 4.527 0.000 0.000 0.299 350 F C 1.975 177.472 175.800 -0.504 0.000 1.229 350 F CA 0.185 57.991 58.000 -0.322 0.000 1.430 350 F CB -0.443 38.383 39.000 -0.290 0.000 1.053 350 F HN 0.167 nan 8.300 nan 0.000 0.513 351 G N 0.666 109.408 108.800 -0.096 0.000 2.443 351 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 351 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 351 G C 1.566 176.380 174.900 -0.144 0.000 1.131 351 G CA 0.710 45.757 45.100 -0.087 0.000 0.775 351 G HN 0.532 nan 8.290 nan 0.000 0.547 352 F N 1.100 121.002 119.950 -0.080 0.000 2.236 352 F HA -0.075 4.452 4.527 0.000 0.000 0.302 352 F C 2.220 177.782 175.800 -0.397 0.000 1.073 352 F CA 0.717 58.585 58.000 -0.220 0.000 1.336 352 F CB -0.969 37.894 39.000 -0.229 0.000 1.040 352 F HN -0.003 nan 8.300 nan 0.000 0.507 353 V N 1.401 120.819 119.914 -0.826 0.000 2.287 353 V HA -0.318 3.802 4.120 0.000 0.000 0.248 353 V C 2.865 178.844 176.094 -0.193 0.000 1.053 353 V CA 2.087 64.094 62.300 -0.489 0.000 1.027 353 V CB -1.502 30.044 31.823 -0.460 0.000 0.646 353 V HN 0.589 nan 8.190 nan 0.000 0.447 354 A N -1.010 121.718 122.820 -0.154 0.000 2.167 354 A HA -0.049 4.271 4.320 0.000 0.000 0.214 354 A C 2.104 179.691 177.584 0.005 0.000 1.151 354 A CA 0.826 52.832 52.037 -0.053 0.000 0.735 354 A CB -0.204 18.767 19.000 -0.049 0.000 0.802 354 A HN 0.546 nan 8.150 nan 0.000 0.467 355 E N 0.053 120.263 120.200 0.016 0.000 2.140 355 E HA 0.008 4.358 4.350 0.000 0.000 0.191 355 E C 0.048 176.783 176.600 0.225 0.000 0.973 355 E CA 0.208 56.671 56.400 0.106 0.000 0.829 355 E CB -0.473 29.304 29.700 0.128 0.000 0.781 355 E HN 0.792 nan 8.360 nan 0.000 0.466 356 H N 0.950 120.107 119.070 0.145 0.000 2.929 356 H HA 0.121 4.677 4.556 0.000 0.000 0.358 356 H C 0.427 175.824 175.328 0.115 0.000 1.111 356 H CA -0.005 56.139 56.048 0.161 0.000 1.409 356 H CB 0.671 30.562 29.762 0.216 0.000 1.373 356 H HN -0.249 nan 8.280 nan 0.000 0.610 357 R N 1.083 121.717 120.500 0.224 0.000 2.686 357 R HA 0.470 4.810 4.340 0.000 0.000 0.286 357 R C 0.078 176.437 176.300 0.098 0.000 0.969 357 R CA -0.098 56.089 56.100 0.144 0.000 0.898 357 R CB 2.018 32.400 30.300 0.136 0.000 1.183 357 R HN 1.044 nan 8.270 nan 0.000 0.456 358 G N 1.192 110.022 108.800 0.050 0.000 2.409 358 G HA2 -0.196 3.764 3.960 0.000 0.000 0.421 358 G HA3 -0.196 3.764 3.960 0.000 0.000 0.421 358 G C 0.243 175.043 174.900 -0.167 0.000 1.259 358 G CA -0.115 44.938 45.100 -0.079 0.000 1.011 358 G HN 0.564 nan 8.290 nan 0.000 0.497 359 M N -1.186 118.120 119.600 -0.490 0.000 2.428 359 M HA 0.629 5.109 4.480 0.000 0.000 0.239 359 M C -0.147 175.790 176.300 -0.606 0.000 1.121 359 M CA 0.298 55.279 55.300 -0.531 0.000 1.019 359 M CB 0.123 32.344 32.600 -0.632 0.000 1.485 359 M HN 0.201 nan 8.290 nan 0.000 0.484 360 F N 0.044 119.945 119.950 -0.082 0.000 2.594 360 F HA 0.796 5.323 4.527 0.000 0.000 0.335 360 F C 0.110 175.953 175.800 0.072 0.000 1.058 360 F CA -1.341 56.647 58.000 -0.019 0.000 0.981 360 F CB 1.821 40.783 39.000 -0.063 0.000 1.289 360 F HN -0.047 nan 8.300 nan 0.000 0.490 361 S N 0.581 116.489 115.700 0.347 0.000 2.582 361 S HA 0.367 4.837 4.470 0.000 0.000 0.287 361 S C -1.504 173.294 174.600 0.331 0.000 1.146 361 S CA -0.833 57.617 58.200 0.417 0.000 0.941 361 S CB 0.853 64.324 63.200 0.451 0.000 1.115 361 S HN 0.534 nan 8.310 nan 0.000 0.458 362 R N 4.478 125.148 120.500 0.283 0.000 2.220 362 R HA 0.287 4.627 4.340 0.000 0.000 0.340 362 R C 1.059 177.544 176.300 0.308 0.000 1.076 362 R CA -0.329 55.856 56.100 0.142 0.000 0.920 362 R CB 0.330 30.494 30.300 -0.226 0.000 1.062 362 R HN 0.694 nan 8.270 nan 0.000 0.469 363 L N 1.297 122.704 121.223 0.306 0.000 2.265 363 L HA -0.110 4.230 4.340 0.000 0.000 0.215 363 L C 1.373 178.383 176.870 0.233 0.000 1.117 363 L CA 1.384 56.465 54.840 0.402 0.000 0.782 363 L CB -0.163 42.086 42.059 0.318 0.000 0.914 363 L HN 0.994 nan 8.230 nan 0.000 0.441 364 G N -0.422 108.469 108.800 0.151 0.000 2.143 364 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 364 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 364 G C 0.352 175.307 174.900 0.093 0.000 0.991 364 G CA 0.092 45.256 45.100 0.105 0.000 0.689 364 G HN 0.558 nan 8.290 nan 0.000 0.522 365 A N 0.099 122.985 122.820 0.111 0.000 2.407 365 A HA 0.692 5.012 4.320 0.000 0.000 0.248 365 A C 0.919 178.537 177.584 0.058 0.000 1.082 365 A CA 0.979 53.070 52.037 0.090 0.000 0.785 365 A CB 0.344 19.398 19.000 0.090 0.000 1.020 365 A HN 0.871 nan 8.150 nan 0.000 0.489 366 T N 4.064 118.646 114.554 0.046 0.000 2.913 366 T HA 0.304 4.654 4.350 0.000 0.000 0.297 366 T C -1.442 173.272 174.700 0.022 0.000 1.029 366 T CA -0.710 61.409 62.100 0.032 0.000 1.104 366 T CB 0.808 69.693 68.868 0.028 0.000 0.964 366 T HN 0.610 nan 8.240 nan 0.000 0.532 367 P HA -0.161 nan 4.420 nan 0.000 0.217 367 P C 0.937 178.239 177.300 0.003 0.000 1.148 367 P CA 1.269 64.373 63.100 0.005 0.000 0.828 367 P CB 0.341 32.042 31.700 0.002 0.000 0.783 368 E N 0.119 120.324 120.200 0.009 0.000 2.031 368 E HA -0.199 4.151 4.350 0.000 0.000 0.193 368 E C 2.334 178.941 176.600 0.012 0.000 0.994 368 E CA 1.393 57.799 56.400 0.010 0.000 0.800 368 E CB -0.872 28.837 29.700 0.015 0.000 0.752 368 E HN 0.262 nan 8.360 nan 0.000 0.447 369 Q N 0.003 119.812 119.800 0.015 0.000 2.020 369 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 369 Q C 2.305 178.302 176.000 -0.005 0.000 0.982 369 Q CA 1.278 57.089 55.803 0.012 0.000 0.838 369 Q CB -0.573 28.177 28.738 0.020 0.000 0.899 369 Q HN 0.137 nan 8.270 nan 0.000 0.423 370 V N 1.114 121.026 119.914 -0.004 0.000 2.252 370 V HA -0.338 3.782 4.120 0.000 0.000 0.249 370 V C 2.232 178.307 176.094 -0.033 0.000 1.056 370 V CA 2.259 64.548 62.300 -0.017 0.000 1.022 370 V CB -0.612 31.206 31.823 -0.009 0.000 0.641 370 V HN 0.380 nan 8.190 nan 0.000 0.445 371 K N -0.131 120.252 120.400 -0.028 0.000 2.148 371 K HA -0.206 4.114 4.320 0.000 0.000 0.204 371 K C 2.370 178.956 176.600 -0.023 0.000 1.050 371 K CA 1.392 57.654 56.287 -0.041 0.000 0.942 371 K CB -0.111 32.371 32.500 -0.030 0.000 0.724 371 K HN 0.370 nan 8.250 nan 0.000 0.446 372 R N 1.480 121.982 120.500 0.004 0.000 2.082 372 R HA -0.145 4.195 4.340 0.000 0.000 0.234 372 R C 2.342 178.692 176.300 0.084 0.000 1.136 372 R CA 2.212 58.337 56.100 0.042 0.000 0.935 372 R CB -0.600 29.732 30.300 0.053 0.000 0.842 372 R HN 0.423 nan 8.270 nan 0.000 0.430 373 I N -0.617 119.988 120.570 0.058 0.000 2.800 373 I HA -0.180 3.990 4.170 0.000 0.000 0.266 373 I C 2.113 178.312 176.117 0.137 0.000 1.249 373 I CA 1.197 62.552 61.300 0.092 0.000 1.458 373 I CB -0.459 37.405 38.000 -0.228 0.000 1.093 373 I HN 0.159 nan 8.210 nan 0.000 0.466 374 K N 1.876 122.293 120.400 0.028 0.000 2.097 374 K HA -0.168 4.152 4.320 0.000 0.000 0.206 374 K C 1.595 178.222 176.600 0.045 0.000 1.049 374 K CA 1.790 58.038 56.287 -0.065 0.000 0.933 374 K CB 0.098 32.443 32.500 -0.257 0.000 0.717 374 K HN 0.619 nan 8.250 nan 0.000 0.442 375 E N 0.241 120.487 120.200 0.076 0.000 2.048 375 E HA -0.110 4.240 4.350 0.000 0.000 0.193 375 E C 1.814 178.474 176.600 0.099 0.000 0.956 375 E CA 0.535 56.987 56.400 0.088 0.000 0.846 375 E CB -0.204 29.524 29.700 0.047 0.000 0.827 375 E HN 0.298 nan 8.360 nan 0.000 0.466 376 E N 1.156 121.403 120.200 0.079 0.000 2.160 376 E HA -0.205 4.145 4.350 0.000 0.000 0.195 376 E C 1.705 178.254 176.600 -0.085 0.000 0.991 376 E CA 1.365 57.751 56.400 -0.023 0.000 0.810 376 E CB -0.315 29.334 29.700 -0.086 0.000 0.742 376 E HN 0.247 nan 8.360 nan 0.000 0.466 377 F N 0.558 120.532 119.950 0.040 0.000 2.222 377 F HA 0.303 4.830 4.527 0.000 0.000 0.285 377 F C 2.075 177.922 175.800 0.079 0.000 1.068 377 F CA 1.440 59.471 58.000 0.051 0.000 1.265 377 F CB -0.057 38.974 39.000 0.052 0.000 1.087 377 F HN 0.291 nan 8.300 nan 0.000 0.511 378 G N 0.702 109.706 108.800 0.340 0.000 2.168 378 G HA2 -0.221 3.739 3.960 0.000 0.000 0.197 378 G HA3 -0.221 3.739 3.960 0.000 0.000 0.197 378 G C 0.215 175.376 174.900 0.436 0.000 0.997 378 G CA -0.026 45.270 45.100 0.327 0.000 0.658 378 G HN 0.451 nan 8.290 nan 0.000 0.513 379 I N -1.258 119.528 120.570 0.360 0.000 2.294 379 I HA 0.601 4.771 4.170 0.000 0.000 0.295 379 I C -0.254 176.063 176.117 0.332 0.000 1.098 379 I CA -1.226 60.258 61.300 0.306 0.000 1.277 379 I CB 0.086 38.167 38.000 0.135 0.000 1.434 379 I HN -0.059 nan 8.210 nan 0.000 0.498 380 Y N 7.942 128.348 120.300 0.177 0.000 2.539 380 Y HA 0.455 5.005 4.550 0.000 0.000 0.352 380 Y C 0.487 176.415 175.900 0.047 0.000 1.004 380 Y CA -0.760 57.421 58.100 0.136 0.000 1.278 380 Y CB 0.782 39.375 38.460 0.222 0.000 1.136 380 Y HN 0.690 nan 8.280 nan 0.000 0.528 381 M N 0.758 120.422 119.600 0.107 0.000 2.644 381 M HA 0.759 5.239 4.480 0.000 0.000 0.304 381 M C -1.239 175.081 176.300 0.034 0.000 1.215 381 M CA -1.276 54.066 55.300 0.070 0.000 0.871 381 M CB 1.436 34.068 32.600 0.053 0.000 1.740 381 M HN 0.029 nan 8.290 nan 0.000 0.464 382 V N 2.430 122.361 119.914 0.029 0.000 2.673 382 V HA 0.103 4.223 4.120 0.000 0.000 0.303 382 V C 1.676 177.763 176.094 -0.012 0.000 1.046 382 V CA 0.953 63.253 62.300 0.000 0.000 1.126 382 V CB 0.639 32.449 31.823 -0.023 0.000 0.934 382 V HN 1.150 nan 8.190 nan 0.000 0.487 383 G N 3.113 111.899 108.800 -0.023 0.000 2.605 383 G HA2 -0.251 3.709 3.960 0.000 0.000 0.222 383 G HA3 -0.251 3.709 3.960 0.000 0.000 0.222 383 G C 0.824 175.714 174.900 -0.016 0.000 1.092 383 G CA 0.987 46.073 45.100 -0.024 0.000 0.730 383 G HN 0.987 nan 8.290 nan 0.000 0.588 384 D N -0.658 119.730 120.400 -0.020 0.000 2.358 384 D HA 0.052 4.692 4.640 0.000 0.000 0.224 384 D C 1.169 177.468 176.300 -0.002 0.000 1.123 384 D CA 0.683 54.672 54.000 -0.017 0.000 0.833 384 D CB -0.604 40.171 40.800 -0.041 0.000 0.946 384 D HN 0.522 nan 8.370 nan 0.000 0.505 385 S N -0.629 115.080 115.700 0.014 0.000 3.672 385 S HA -0.303 4.167 4.470 0.000 0.000 0.319 385 S C 0.218 174.854 174.600 0.061 0.000 1.151 385 S CA 0.295 58.522 58.200 0.045 0.000 0.911 385 S CB -2.479 60.765 63.200 0.073 0.000 0.939 385 S HN 0.645 nan 8.310 nan 0.000 0.524 386 R N 1.489 122.009 120.500 0.032 0.000 2.234 386 R HA 0.627 4.967 4.340 0.000 0.000 0.324 386 R C 0.502 176.868 176.300 0.110 0.000 1.054 386 R CA -0.336 55.793 56.100 0.049 0.000 0.912 386 R CB 0.251 30.520 30.300 -0.050 0.000 1.030 386 R HN 0.720 nan 8.270 nan 0.000 0.455 387 I N 1.589 122.263 120.570 0.173 0.000 2.404 387 I HA 0.365 4.535 4.170 0.000 0.000 0.293 387 I C -0.538 175.717 176.117 0.229 0.000 0.992 387 I CA -1.087 60.314 61.300 0.169 0.000 1.149 387 I CB 1.847 39.919 38.000 0.121 0.000 1.315 387 I HN 0.399 nan 8.210 nan 0.000 0.446 388 N N 5.349 124.163 118.700 0.190 0.000 2.439 388 N HA 0.182 4.922 4.740 0.000 0.000 0.243 388 N C 0.590 176.104 175.510 0.006 0.000 1.088 388 N CA -0.113 52.990 53.050 0.088 0.000 0.940 388 N CB 0.819 39.352 38.487 0.076 0.000 1.180 388 N HN 0.795 nan 8.380 nan 0.000 0.505 389 I N 3.354 123.915 120.570 -0.016 0.000 2.300 389 I HA -0.295 3.875 4.170 0.000 0.000 0.252 389 I C 2.100 178.218 176.117 0.001 0.000 1.119 389 I CA 1.281 62.581 61.300 0.001 0.000 1.384 389 I CB -0.170 37.834 38.000 0.006 0.000 1.062 389 I HN 0.696 nan 8.210 nan 0.000 0.426 390 A N -0.134 122.682 122.820 -0.007 0.000 2.125 390 A HA -0.046 4.274 4.320 0.000 0.000 0.219 390 A C 2.405 179.958 177.584 -0.051 0.000 1.156 390 A CA 1.490 53.540 52.037 0.021 0.000 0.671 390 A CB -1.244 17.801 19.000 0.075 0.000 0.794 390 A HN 0.464 nan 8.150 nan 0.000 0.459 391 G N -0.962 107.809 108.800 -0.050 0.000 2.511 391 G HA2 0.277 4.237 3.960 0.000 0.000 0.217 391 G HA3 0.277 4.237 3.960 0.000 0.000 0.217 391 G C 0.546 175.423 174.900 -0.037 0.000 1.133 391 G CA 0.060 45.122 45.100 -0.062 0.000 0.792 391 G HN 0.327 nan 8.290 nan 0.000 0.539 392 L N 1.074 122.286 121.223 -0.018 0.000 2.472 392 L HA 0.422 4.762 4.340 0.000 0.000 0.260 392 L C 0.163 177.027 176.870 -0.010 0.000 1.209 392 L CA -0.171 54.663 54.840 -0.009 0.000 0.817 392 L CB 0.997 43.052 42.059 -0.006 0.000 1.106 392 L HN 0.569 nan 8.230 nan 0.000 0.479 393 N N -2.887 115.809 118.700 -0.007 0.000 3.265 393 N HA 0.183 4.923 4.740 0.000 0.000 0.235 393 N C -0.331 175.177 175.510 -0.003 0.000 1.343 393 N CA -0.682 52.366 53.050 -0.004 0.000 0.904 393 N CB 0.301 38.783 38.487 -0.007 0.000 1.492 393 N HN 0.322 nan 8.380 nan 0.000 0.504 394 D N 0.017 120.417 120.400 -0.001 0.000 2.218 394 D HA -0.205 4.435 4.640 0.000 0.000 0.194 394 D C 0.759 177.059 176.300 -0.001 0.000 1.007 394 D CA 1.930 55.929 54.000 -0.002 0.000 0.879 394 D CB -0.214 40.587 40.800 0.000 0.000 0.918 394 D HN 0.610 nan 8.370 nan 0.000 0.449 395 N N -1.249 117.452 118.700 0.002 0.000 2.207 395 N HA -0.072 4.668 4.740 0.000 0.000 0.182 395 N C 1.730 177.246 175.510 0.011 0.000 1.020 395 N CA 1.687 54.741 53.050 0.007 0.000 0.858 395 N CB -0.008 38.484 38.487 0.008 0.000 0.991 395 N HN 0.286 nan 8.380 nan 0.000 0.427 396 T N -1.431 113.129 114.554 0.010 0.000 3.014 396 T HA 0.122 4.472 4.350 0.000 0.000 0.263 396 T C 1.875 176.578 174.700 0.005 0.000 1.078 396 T CA 0.289 62.399 62.100 0.016 0.000 1.135 396 T CB -0.358 68.521 68.868 0.018 0.000 0.895 396 T HN 0.074 nan 8.240 nan 0.000 0.480 397 I N 2.770 123.335 120.570 -0.008 0.000 2.091 397 I HA -0.125 4.045 4.170 0.000 0.000 0.239 397 I C -0.064 176.033 176.117 -0.033 0.000 1.061 397 I CA 1.714 62.999 61.300 -0.026 0.000 1.317 397 I CB -1.202 36.781 38.000 -0.029 0.000 1.031 397 I HN 0.251 nan 8.210 nan 0.000 0.401 398 P HA -0.174 nan 4.420 nan 0.000 0.216 398 P C 1.873 179.171 177.300 -0.004 0.000 1.150 398 P CA 1.829 64.918 63.100 -0.018 0.000 0.837 398 P CB -0.134 31.563 31.700 -0.005 0.000 0.786 399 I N -1.008 119.573 120.570 0.019 0.000 2.226 399 I HA -0.215 3.955 4.170 0.000 0.000 0.245 399 I C 2.591 178.726 176.117 0.030 0.000 1.100 399 I CA 0.924 62.260 61.300 0.061 0.000 1.374 399 I CB -0.692 37.360 38.000 0.088 0.000 1.057 399 I HN -0.077 nan 8.210 nan 0.000 0.413 400 L N 1.272 122.485 121.223 -0.017 0.000 2.027 400 L HA -0.111 4.229 4.340 0.000 0.000 0.206 400 L C 2.615 179.411 176.870 -0.123 0.000 1.074 400 L CA 2.114 56.909 54.840 -0.074 0.000 0.745 400 L CB -0.720 41.303 42.059 -0.061 0.000 0.898 400 L HN 0.166 nan 8.230 nan 0.000 0.433 401 A N -0.250 122.496 122.820 -0.123 0.000 1.908 401 A HA -0.280 4.041 4.320 0.000 0.000 0.218 401 A C 2.543 180.046 177.584 -0.136 0.000 1.181 401 A CA 1.978 53.906 52.037 -0.183 0.000 0.627 401 A CB -0.738 18.163 19.000 -0.166 0.000 0.818 401 A HN 0.540 nan 8.150 nan 0.000 0.445 402 R N -0.387 120.077 120.500 -0.060 0.000 2.083 402 R HA -0.123 4.217 4.340 0.000 0.000 0.237 402 R C 2.316 178.617 176.300 0.001 0.000 1.137 402 R CA 1.591 57.692 56.100 0.001 0.000 0.951 402 R CB -0.466 29.871 30.300 0.063 0.000 0.851 402 R HN 0.432 nan 8.270 nan 0.000 0.434 403 A N 1.259 124.036 122.820 -0.071 0.000 1.883 403 A HA -0.164 4.156 4.320 0.000 0.000 0.217 403 A C 2.196 179.639 177.584 -0.235 0.000 1.186 403 A CA 1.680 53.524 52.037 -0.321 0.000 0.624 403 A CB -0.609 17.957 19.000 -0.723 0.000 0.822 403 A HN 0.399 nan 8.150 nan 0.000 0.444 404 I N -0.052 120.409 120.570 -0.182 0.000 2.208 404 I HA -0.256 3.914 4.170 0.000 0.000 0.245 404 I C 2.099 178.200 176.117 -0.027 0.000 1.097 404 I CA 1.049 62.282 61.300 -0.112 0.000 1.363 404 I CB -0.339 37.551 38.000 -0.184 0.000 1.051 404 I HN 0.271 nan 8.210 nan 0.000 0.413 405 I N 0.188 120.738 120.570 -0.034 0.000 2.406 405 I HA -0.148 4.022 4.170 0.000 0.000 0.249 405 I C 2.509 178.657 176.117 0.052 0.000 1.122 405 I CA 1.259 62.579 61.300 0.034 0.000 1.431 405 I CB -1.248 36.764 38.000 0.020 0.000 1.087 405 I HN 0.259 nan 8.210 nan 0.000 0.424 406 E N 0.576 120.809 120.200 0.054 0.000 2.153 406 E HA -0.145 4.205 4.350 0.000 0.000 0.194 406 E C 2.099 178.757 176.600 0.096 0.000 0.988 406 E CA 0.800 57.262 56.400 0.103 0.000 0.811 406 E CB -0.151 29.674 29.700 0.208 0.000 0.746 406 E HN 0.322 nan 8.360 nan 0.000 0.466 407 V N -0.548 119.398 119.914 0.054 0.000 2.418 407 V HA 0.084 4.204 4.120 0.000 0.000 0.208 407 V C 1.553 177.682 176.094 0.057 0.000 1.093 407 V CA 2.097 64.427 62.300 0.051 0.000 1.139 407 V CB 0.194 32.016 31.823 -0.001 0.000 0.720 407 V HN 0.284 nan 8.190 nan 0.000 0.483 408 G N -1.118 107.717 108.800 0.058 0.000 2.451 408 G HA2 0.215 4.175 3.960 0.000 0.000 0.188 408 G HA3 0.215 4.175 3.960 0.000 0.000 0.188 408 G C 0.616 175.565 174.900 0.083 0.000 1.512 408 G CA 0.727 45.864 45.100 0.063 0.000 0.679 408 G HN 0.610 nan 8.290 nan 0.000 0.640 409 V N 0.000 119.974 119.914 0.100 0.000 2.409 409 V HA 0.000 4.120 4.120 0.000 0.000 0.244 409 V CA 0.000 62.375 62.300 0.125 0.000 1.235 409 V CB 0.000 31.926 31.823 0.172 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556