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 3khk_1_A DATA FIRST_RESID 6 DATA SEQUENCE QQFLNDLDNQ LWRAADKLRS NLDAANYKHV VLGLIFLKYV SDAFEERQQE DATA SEQUENCE LTELFQKDDD DNIYYLPRED YDSDEAYQQA IAEELEIGDY YTEKNVFWVP DATA SEQUENCE KTARWNKLRD VITLPTXXXX XXXXXXXXXX XXSVSWLIDN AFDDIEKANP DATA SEQUENCE KLKGILNRIS QYQLDADKLI GLINEFSXXX XXXXXXXXXX XXXXXKDILG DATA SEQUENCE HVYEYFLGQF ALAEGKQGGQ YYTPKSIVTL IVEMLEPYKG RVYDPAMGSG DATA SEQUENCE GFFVSSDKFI EKHANVKHYN ASEQKKQISV YGQESNPTTW KLAAMNMVIR DATA SEQUENCE GIDFNFGKKN ADSFLDDQHP DLRADFVMTN PPFNMKDWWH EKLADDPRWT DATA SEQUENCE INTNXXKRIL TPPTGNANFA WMLHMLYHLA PTGSMALLLA NGSMSSNTNN DATA SEQUENCE EGEIRKTLVE QDLVECMVAL PGQLFTNTQI PACIWFLTKD KNAKNGKRDR DATA SEQUENCE RGQVLFIDAR KLGYMKDRVL RDFKDEDIQK LADTFHNWQQ EWSEENNQAG DATA SEQUENCE FCFSADLALI RKNDFVLTPG RYVG 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.952 176.000 -0.080 0.000 1.003 6 Q CA 0.000 55.767 55.803 -0.060 0.000 1.022 6 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 7 Q N 0.902 120.658 119.800 -0.074 0.000 2.385 7 Q HA 0.440 5.102 4.340 0.537 0.000 0.262 7 Q C 0.992 177.004 176.000 0.019 0.000 1.050 7 Q CA -0.484 55.251 55.803 -0.113 0.000 0.903 7 Q CB -0.406 28.256 28.738 -0.127 0.000 1.325 7 Q HN 0.500 nan 8.270 nan 0.000 0.485 8 F N -1.070 118.854 119.950 -0.044 0.000 2.456 8 F HA 0.136 4.984 4.527 0.535 0.000 0.298 8 F C 1.150 176.921 175.800 -0.049 0.000 1.104 8 F CA -0.153 57.823 58.000 -0.039 0.000 1.435 8 F CB -0.292 38.693 39.000 -0.025 0.000 1.078 8 F HN 0.248 nan 8.300 nan 0.000 0.546 9 L N 2.423 123.953 121.223 0.511 0.000 2.030 9 L HA -0.354 4.308 4.340 0.537 0.000 0.222 9 L C 3.011 179.910 176.870 0.049 0.000 1.082 9 L CA 2.259 57.210 54.840 0.185 0.000 0.785 9 L CB -2.215 39.836 42.059 -0.014 0.000 0.895 9 L HN 0.547 nan 8.230 nan 0.000 0.439 10 N N -0.301 118.425 118.700 0.044 0.000 2.104 10 N HA -0.236 4.826 4.740 0.537 0.000 0.190 10 N C 1.696 177.149 175.510 -0.096 0.000 1.024 10 N CA 1.937 54.968 53.050 -0.032 0.000 0.853 10 N CB -0.704 37.788 38.487 0.008 0.000 1.008 10 N HN 0.468 nan 8.380 nan 0.000 0.424 11 D N -0.207 120.179 120.400 -0.024 0.000 2.117 11 D HA -0.072 4.890 4.640 0.537 0.000 0.198 11 D C 1.996 178.240 176.300 -0.094 0.000 0.982 11 D CA 0.602 54.584 54.000 -0.030 0.000 0.828 11 D CB -0.068 40.757 40.800 0.043 0.000 0.967 11 D HN 0.367 nan 8.370 nan 0.000 0.464 12 L N 1.355 122.498 121.223 -0.134 0.000 2.072 12 L HA -0.145 4.517 4.340 0.537 0.000 0.205 12 L C 1.561 178.297 176.870 -0.224 0.000 1.079 12 L CA 1.646 56.333 54.840 -0.255 0.000 0.752 12 L CB -0.523 41.215 42.059 -0.535 0.000 0.906 12 L HN -0.118 nan 8.230 nan 0.000 0.436 13 D N 0.454 120.667 120.400 -0.313 0.000 2.127 13 D HA -0.241 4.721 4.640 0.537 0.000 0.190 13 D C 1.853 177.882 176.300 -0.451 0.000 1.000 13 D CA 1.486 55.096 54.000 -0.650 0.000 0.839 13 D CB -0.270 39.664 40.800 -1.443 0.000 0.955 13 D HN 0.376 nan 8.370 nan 0.000 0.446 14 N N 0.625 119.129 118.700 -0.327 0.000 2.120 14 N HA -0.168 4.894 4.740 0.537 0.000 0.188 14 N C 1.803 177.319 175.510 0.010 0.000 1.024 14 N CA 0.728 53.717 53.050 -0.102 0.000 0.852 14 N CB -0.436 37.999 38.487 -0.088 0.000 1.003 14 N HN 0.445 nan 8.380 nan 0.000 0.424 15 Q N 0.516 120.287 119.800 -0.048 0.000 2.124 15 Q HA -0.063 4.599 4.340 0.537 0.000 0.202 15 Q C 1.970 177.949 176.000 -0.034 0.000 0.977 15 Q CA 0.972 56.752 55.803 -0.038 0.000 0.850 15 Q CB -0.013 28.681 28.738 -0.072 0.000 0.901 15 Q HN 0.340 nan 8.270 nan 0.000 0.429 16 L N -0.326 120.878 121.223 -0.032 0.000 2.162 16 L HA -0.085 4.577 4.340 0.537 0.000 0.205 16 L C 2.366 179.319 176.870 0.138 0.000 1.086 16 L CA 0.599 55.429 54.840 -0.017 0.000 0.778 16 L CB -0.561 41.502 42.059 0.007 0.000 0.928 16 L HN 0.486 nan 8.230 nan 0.000 0.446 17 W N 1.954 123.228 121.300 -0.043 0.000 2.335 17 W HA -0.283 4.698 4.660 0.535 0.000 0.311 17 W C 2.643 179.195 176.519 0.056 0.000 1.213 17 W CA 2.111 59.436 57.345 -0.033 0.000 1.274 17 W CB -0.211 29.149 29.460 -0.166 0.000 1.148 17 W HN 0.176 nan 8.180 nan 0.000 0.498 18 R N 0.979 121.497 120.500 0.030 0.000 2.081 18 R HA -0.141 4.521 4.340 0.537 0.000 0.235 18 R C 2.360 178.608 176.300 -0.086 0.000 1.131 18 R CA 2.269 58.344 56.100 -0.041 0.000 0.960 18 R CB -0.946 29.387 30.300 0.054 0.000 0.856 18 R HN 0.053 nan 8.270 nan 0.000 0.436 19 A N 0.625 123.413 122.820 -0.053 0.000 1.969 19 A HA 0.007 4.649 4.320 0.537 0.000 0.218 19 A C 2.308 179.865 177.584 -0.044 0.000 1.169 19 A CA 1.451 53.457 52.037 -0.052 0.000 0.635 19 A CB -0.584 18.376 19.000 -0.066 0.000 0.810 19 A HN 0.575 nan 8.150 nan 0.000 0.445 20 A N -0.697 122.099 122.820 -0.041 0.000 2.067 20 A HA 0.009 4.651 4.320 0.537 0.000 0.217 20 A C 1.726 179.327 177.584 0.029 0.000 1.156 20 A CA 1.646 53.718 52.037 0.059 0.000 0.683 20 A CB -0.364 18.755 19.000 0.198 0.000 0.808 20 A HN 0.496 nan 8.150 nan 0.000 0.455 21 D N -0.144 120.132 120.400 -0.207 0.000 2.137 21 D HA -0.054 4.908 4.640 0.537 0.000 0.202 21 D C 1.762 177.987 176.300 -0.125 0.000 0.970 21 D CA 1.088 54.949 54.000 -0.232 0.000 0.837 21 D CB -0.092 40.493 40.800 -0.358 0.000 0.981 21 D HN 0.348 nan 8.370 nan 0.000 0.475 22 K N -0.485 119.861 120.400 -0.090 0.000 2.442 22 K HA -0.046 4.596 4.320 0.537 0.000 0.199 22 K C 1.133 177.697 176.600 -0.059 0.000 1.044 22 K CA 0.587 56.837 56.287 -0.062 0.000 0.941 22 K CB 0.086 32.562 32.500 -0.040 0.000 0.759 22 K HN 0.279 nan 8.250 nan 0.000 0.472 23 L N 0.309 121.502 121.223 -0.051 0.000 2.808 23 L HA 0.153 4.815 4.340 0.537 0.000 0.246 23 L C 1.806 178.566 176.870 -0.183 0.000 1.153 23 L CA -0.229 54.587 54.840 -0.041 0.000 0.956 23 L CB 0.192 42.286 42.059 0.059 0.000 1.270 23 L HN 0.072 nan 8.230 nan 0.000 0.528 24 R N -0.175 120.116 120.500 -0.349 0.000 2.299 24 R HA 0.074 4.736 4.340 0.537 0.000 0.197 24 R C 1.260 177.218 176.300 -0.570 0.000 0.971 24 R CA 0.735 56.313 56.100 -0.869 0.000 1.030 24 R CB -0.012 29.826 30.300 -0.769 0.000 0.932 24 R HN 0.205 nan 8.270 nan 0.000 0.477 25 S N 0.915 116.438 115.700 -0.294 0.000 3.917 25 S HA -0.328 4.464 4.470 0.537 0.000 0.601 25 S C 0.983 175.485 174.600 -0.164 0.000 2.206 25 S CA 1.419 59.510 58.200 -0.182 0.000 4.167 25 S CB -1.310 61.807 63.200 -0.138 0.000 0.372 25 S HN 0.701 nan 8.310 nan 0.000 0.766 26 N N 0.859 119.489 118.700 -0.117 0.000 2.512 26 N HA 0.095 5.157 4.740 0.537 0.000 0.183 26 N C 0.071 175.533 175.510 -0.080 0.000 1.073 26 N CA 0.452 53.456 53.050 -0.077 0.000 0.911 26 N CB -0.742 37.721 38.487 -0.040 0.000 0.964 26 N HN 0.392 nan 8.380 nan 0.000 0.447 27 L N 1.929 123.073 121.223 -0.132 0.000 2.410 27 L HA 0.043 4.705 4.340 0.537 0.000 0.273 27 L C 0.556 177.380 176.870 -0.077 0.000 1.144 27 L CA 0.221 55.007 54.840 -0.089 0.000 0.863 27 L CB 0.304 42.306 42.059 -0.095 0.000 1.140 27 L HN -0.079 nan 8.230 nan 0.000 0.463 28 D N 2.824 123.206 120.400 -0.029 0.000 2.487 28 D HA 0.009 4.971 4.640 0.537 0.000 0.243 28 D C 1.047 177.321 176.300 -0.043 0.000 1.154 28 D CA 0.659 54.645 54.000 -0.024 0.000 0.876 28 D CB 1.395 42.192 40.800 -0.005 0.000 1.161 28 D HN 0.736 nan 8.370 nan 0.000 0.478 29 A N 4.255 127.061 122.820 -0.022 0.000 1.923 29 A HA -0.344 4.298 4.320 0.537 0.000 0.222 29 A C 2.177 179.638 177.584 -0.204 0.000 1.258 29 A CA 2.862 54.880 52.037 -0.031 0.000 0.670 29 A CB -0.795 18.241 19.000 0.060 0.000 0.834 29 A HN 0.719 nan 8.150 nan 0.000 0.470 30 A N -0.621 122.098 122.820 -0.168 0.000 1.958 30 A HA -0.296 4.346 4.320 0.537 0.000 0.221 30 A C 1.897 179.236 177.584 -0.409 0.000 1.178 30 A CA 2.121 54.020 52.037 -0.229 0.000 0.642 30 A CB -0.842 18.109 19.000 -0.081 0.000 0.816 30 A HN 0.818 nan 8.150 nan 0.000 0.453 31 N N -3.023 115.501 118.700 -0.293 0.000 2.402 31 N HA 0.001 5.063 4.740 0.537 0.000 0.174 31 N C 1.714 176.852 175.510 -0.621 0.000 1.027 31 N CA 0.748 53.540 53.050 -0.429 0.000 0.891 31 N CB -0.145 38.352 38.487 0.017 0.000 1.016 31 N HN 0.519 nan 8.380 nan 0.000 0.439 32 Y N 3.567 123.553 120.300 -0.523 0.000 2.163 32 Y HA -0.192 4.681 4.550 0.539 0.000 0.288 32 Y C 2.262 177.750 175.900 -0.687 0.000 1.136 32 Y CA 1.470 59.286 58.100 -0.474 0.000 1.147 32 Y CB -0.275 37.982 38.460 -0.339 0.000 0.987 32 Y HN -0.040 nan 8.280 nan 0.000 0.509 33 K N -1.094 118.650 120.400 -1.093 0.000 2.089 33 K HA -0.293 4.349 4.320 0.537 0.000 0.210 33 K C 1.731 177.856 176.600 -0.791 0.000 1.048 33 K CA 2.220 57.614 56.287 -1.487 0.000 0.926 33 K CB -0.948 30.741 32.500 -1.352 0.000 0.714 33 K HN 0.351 nan 8.250 nan 0.000 0.448 34 H N 0.465 119.202 119.070 -0.555 0.000 2.387 34 H HA -0.039 4.839 4.556 0.537 0.000 0.299 34 H C 2.351 177.527 175.328 -0.253 0.000 1.090 34 H CA 1.441 57.265 56.048 -0.374 0.000 1.332 34 H CB -0.428 29.065 29.762 -0.449 0.000 1.386 34 H HN 0.082 nan 8.280 nan 0.000 0.516 35 V N 0.285 120.055 119.914 -0.240 0.000 2.270 35 V HA -0.186 4.256 4.120 0.537 0.000 0.245 35 V C 2.746 178.760 176.094 -0.133 0.000 1.043 35 V CA 1.247 63.493 62.300 -0.090 0.000 1.014 35 V CB -0.633 31.168 31.823 -0.037 0.000 0.645 35 V HN 0.171 nan 8.190 nan 0.000 0.447 36 V N -0.302 119.386 119.914 -0.376 0.000 2.237 36 V HA -0.257 4.185 4.120 0.537 0.000 0.245 36 V C 2.290 178.264 176.094 -0.200 0.000 1.046 36 V CA 2.185 64.303 62.300 -0.303 0.000 1.007 36 V CB -0.425 31.156 31.823 -0.404 0.000 0.638 36 V HN 0.419 nan 8.190 nan 0.000 0.445 37 L N -0.049 121.086 121.223 -0.146 0.000 1.994 37 L HA -0.083 4.579 4.340 0.537 0.000 0.208 37 L C 2.695 179.665 176.870 0.167 0.000 1.071 37 L CA 1.833 56.669 54.840 -0.007 0.000 0.745 37 L CB -1.344 40.687 42.059 -0.047 0.000 0.892 37 L HN 0.488 nan 8.230 nan 0.000 0.431 38 G N 0.222 109.113 108.800 0.152 0.000 2.469 38 G HA2 -0.256 4.026 3.960 0.537 0.000 0.219 38 G HA3 -0.256 4.026 3.960 0.537 0.000 0.219 38 G C 1.628 176.813 174.900 0.475 0.000 1.150 38 G CA 0.719 45.986 45.100 0.279 0.000 0.763 38 G HN 0.216 nan 8.290 nan 0.000 0.561 39 L N 0.019 121.409 121.223 0.277 0.000 2.046 39 L HA -0.056 4.606 4.340 0.537 0.000 0.208 39 L C 2.929 179.870 176.870 0.120 0.000 1.077 39 L CA 0.890 55.873 54.840 0.240 0.000 0.747 39 L CB -0.420 41.725 42.059 0.144 0.000 0.896 39 L HN 0.234 nan 8.230 nan 0.000 0.432 40 I N -0.825 119.673 120.570 -0.120 0.000 2.208 40 I HA -0.355 4.137 4.170 0.537 0.000 0.245 40 I C 2.549 178.680 176.117 0.024 0.000 1.097 40 I CA 1.477 62.623 61.300 -0.256 0.000 1.363 40 I CB -0.356 37.547 38.000 -0.162 0.000 1.051 40 I HN 0.163 nan 8.210 nan 0.000 0.413 41 F N 1.331 121.315 119.950 0.056 0.000 2.126 41 F HA -0.275 4.577 4.527 0.541 0.000 0.299 41 F C 2.209 178.107 175.800 0.163 0.000 1.096 41 F CA 1.537 59.572 58.000 0.057 0.000 1.255 41 F CB -0.259 38.755 39.000 0.023 0.000 0.997 41 F HN -0.059 nan 8.300 nan 0.000 0.479 42 L N 1.012 122.451 121.223 0.361 0.000 2.131 42 L HA -0.175 4.487 4.340 0.537 0.000 0.210 42 L C 2.372 179.368 176.870 0.210 0.000 1.092 42 L CA 2.014 57.070 54.840 0.360 0.000 0.759 42 L CB -1.162 41.206 42.059 0.514 0.000 0.903 42 L HN 0.292 nan 8.230 nan 0.000 0.435 43 K N -2.051 118.320 120.400 -0.048 0.000 2.103 43 K HA -0.230 4.412 4.320 0.537 0.000 0.204 43 K C 2.250 178.668 176.600 -0.303 0.000 1.052 43 K CA 1.204 57.178 56.287 -0.522 0.000 0.945 43 K CB -0.437 31.382 32.500 -1.135 0.000 0.722 43 K HN 0.291 nan 8.250 nan 0.000 0.443 44 Y N 1.497 121.616 120.300 -0.302 0.000 2.036 44 Y HA -0.295 4.578 4.550 0.538 0.000 0.273 44 Y C 1.903 177.670 175.900 -0.222 0.000 1.135 44 Y CA 2.115 60.063 58.100 -0.253 0.000 1.106 44 Y CB -0.687 37.603 38.460 -0.283 0.000 0.976 44 Y HN -0.140 nan 8.280 nan 0.000 0.483 45 V N -0.092 119.673 119.914 -0.248 0.000 2.317 45 V HA -0.399 4.043 4.120 0.537 0.000 0.251 45 V C 2.479 178.453 176.094 -0.199 0.000 1.065 45 V CA 2.161 64.317 62.300 -0.239 0.000 1.049 45 V CB -1.226 30.448 31.823 -0.248 0.000 0.651 45 V HN 0.483 nan 8.190 nan 0.000 0.450 46 S N -0.366 115.251 115.700 -0.138 0.000 2.344 46 S HA -0.223 4.569 4.470 0.537 0.000 0.217 46 S C 1.729 176.280 174.600 -0.081 0.000 1.033 46 S CA 1.724 59.895 58.200 -0.049 0.000 1.017 46 S CB -0.512 62.718 63.200 0.050 0.000 0.941 46 S HN 0.647 nan 8.310 nan 0.000 0.430 47 D N 1.687 121.973 120.400 -0.190 0.000 2.137 47 D HA -0.141 4.821 4.640 0.537 0.000 0.189 47 D C 2.157 178.322 176.300 -0.226 0.000 0.998 47 D CA 1.583 55.459 54.000 -0.206 0.000 0.839 47 D CB -0.721 39.933 40.800 -0.243 0.000 0.962 47 D HN 0.354 nan 8.370 nan 0.000 0.446 48 A N 0.003 122.598 122.820 -0.375 0.000 1.903 48 A HA -0.244 4.398 4.320 0.537 0.000 0.219 48 A C 2.202 179.693 177.584 -0.156 0.000 1.191 48 A CA 1.864 53.709 52.037 -0.320 0.000 0.638 48 A CB -1.132 17.561 19.000 -0.512 0.000 0.823 48 A HN 0.327 nan 8.150 nan 0.000 0.451 49 F N 0.396 120.188 119.950 -0.264 0.000 2.039 49 F HA -0.111 4.653 4.527 0.395 0.000 0.294 49 F C 2.249 177.920 175.800 -0.215 0.000 1.130 49 F CA 2.122 59.967 58.000 -0.259 0.000 1.189 49 F CB -0.507 38.279 39.000 -0.357 0.000 0.983 49 F HN 0.379 nan 8.300 nan 0.000 0.471 50 E N 0.120 120.186 120.200 -0.223 0.000 2.219 50 E HA -0.308 4.364 4.350 0.537 0.000 0.198 50 E C 2.146 178.607 176.600 -0.232 0.000 0.998 50 E CA 1.478 57.736 56.400 -0.238 0.000 0.818 50 E CB -0.323 29.339 29.700 -0.063 0.000 0.741 50 E HN 0.702 nan 8.360 nan 0.000 0.477 51 E N 0.210 120.288 120.200 -0.203 0.000 2.051 51 E HA -0.199 4.473 4.350 0.537 0.000 0.189 51 E C 2.212 178.693 176.600 -0.199 0.000 0.979 51 E CA 0.692 56.988 56.400 -0.173 0.000 0.803 51 E CB -0.012 29.602 29.700 -0.145 0.000 0.761 51 E HN -0.007 nan 8.360 nan 0.000 0.451 52 R N 0.834 121.205 120.500 -0.214 0.000 2.115 52 R HA -0.086 4.576 4.340 0.537 0.000 0.230 52 R C 2.282 178.454 176.300 -0.213 0.000 1.111 52 R CA 1.567 57.565 56.100 -0.170 0.000 0.976 52 R CB -0.196 30.088 30.300 -0.026 0.000 0.870 52 R HN 0.233 nan 8.270 nan 0.000 0.445 53 Q N 0.141 119.726 119.800 -0.358 0.000 2.050 53 Q HA -0.271 4.391 4.340 0.537 0.000 0.202 53 Q C 2.041 177.885 176.000 -0.258 0.000 0.980 53 Q CA 2.079 57.692 55.803 -0.316 0.000 0.840 53 Q CB -0.201 28.252 28.738 -0.475 0.000 0.898 53 Q HN 0.601 nan 8.270 nan 0.000 0.424 54 Q N 1.247 120.903 119.800 -0.239 0.000 2.061 54 Q HA -0.240 4.422 4.340 0.537 0.000 0.204 54 Q C 1.814 177.672 176.000 -0.235 0.000 0.984 54 Q CA 2.084 57.769 55.803 -0.197 0.000 0.846 54 Q CB -0.124 28.521 28.738 -0.156 0.000 0.902 54 Q HN 0.512 nan 8.270 nan 0.000 0.421 55 E N -0.170 119.877 120.200 -0.256 0.000 2.347 55 E HA -0.119 4.553 4.350 0.537 0.000 0.196 55 E C 1.871 178.202 176.600 -0.448 0.000 1.008 55 E CA 0.613 56.840 56.400 -0.288 0.000 0.852 55 E CB -0.127 29.430 29.700 -0.238 0.000 0.783 55 E HN 0.475 nan 8.360 nan 0.000 0.505 56 L N 0.622 121.515 121.223 -0.549 0.000 2.307 56 L HA 0.006 4.668 4.340 0.537 0.000 0.211 56 L C 2.234 178.479 176.870 -1.042 0.000 1.099 56 L CA 1.014 55.282 54.840 -0.953 0.000 0.816 56 L CB -0.108 41.428 42.059 -0.871 0.000 0.952 56 L HN 0.161 nan 8.230 nan 0.000 0.455 57 T N -0.698 113.532 114.554 -0.541 0.000 2.929 57 T HA -0.129 4.543 4.350 0.537 0.000 0.271 57 T C 1.696 176.252 174.700 -0.240 0.000 1.085 57 T CA 1.075 62.987 62.100 -0.314 0.000 1.125 57 T CB -0.020 68.752 68.868 -0.160 0.000 0.874 57 T HN 0.226 nan 8.240 nan 0.000 0.494 58 E N 0.626 120.661 120.200 -0.274 0.000 2.166 58 E HA 0.191 4.863 4.350 0.537 0.000 0.192 58 E C 2.225 178.739 176.600 -0.143 0.000 0.967 58 E CA 0.335 56.640 56.400 -0.159 0.000 0.840 58 E CB -0.284 29.330 29.700 -0.143 0.000 0.795 58 E HN 0.424 nan 8.360 nan 0.000 0.470 59 L N 0.244 121.280 121.223 -0.312 0.000 2.141 59 L HA -0.107 4.555 4.340 0.537 0.000 0.209 59 L C 2.155 179.089 176.870 0.107 0.000 1.094 59 L CA 0.667 55.385 54.840 -0.203 0.000 0.763 59 L CB -0.326 41.437 42.059 -0.493 0.000 0.908 59 L HN 0.039 nan 8.230 nan 0.000 0.437 60 F N 0.064 120.026 119.950 0.019 0.000 2.216 60 F HA -0.193 4.648 4.527 0.523 0.000 0.300 60 F C 2.418 178.371 175.800 0.255 0.000 1.085 60 F CA 0.963 59.024 58.000 0.103 0.000 1.326 60 F CB -0.881 38.107 39.000 -0.020 0.000 1.027 60 F HN 0.167 nan 8.300 nan 0.000 0.497 61 Q N -0.297 119.736 119.800 0.388 0.000 2.360 61 Q HA 0.010 4.672 4.340 0.537 0.000 0.202 61 Q C 0.665 176.891 176.000 0.377 0.000 0.915 61 Q CA 0.002 56.060 55.803 0.424 0.000 0.943 61 Q CB 0.300 29.208 28.738 0.284 0.000 1.064 61 Q HN 0.161 nan 8.270 nan 0.000 0.511 62 K N 1.957 122.524 120.400 0.278 0.000 2.316 62 K HA 0.001 4.643 4.320 0.537 0.000 0.289 62 K C -0.957 175.503 176.600 -0.233 0.000 1.070 62 K CA -0.159 56.166 56.287 0.062 0.000 0.928 62 K CB 0.550 33.067 32.500 0.029 0.000 1.039 62 K HN -0.159 nan 8.250 nan 0.000 0.480 63 D N 4.171 124.358 120.400 -0.355 0.000 2.393 63 D HA 0.117 5.079 4.640 0.537 0.000 0.232 63 D C -1.272 174.783 176.300 -0.408 0.000 1.192 63 D CA 0.239 53.817 54.000 -0.703 0.000 0.882 63 D CB 0.423 41.017 40.800 -0.344 0.000 1.038 63 D HN 0.542 nan 8.370 nan 0.000 0.499 64 D N 2.846 122.989 120.400 -0.428 0.000 2.812 64 D HA 0.043 5.005 4.640 0.537 0.000 0.210 64 D C 0.038 176.261 176.300 -0.129 0.000 1.260 64 D CA -0.383 53.504 54.000 -0.190 0.000 0.817 64 D CB 1.402 42.135 40.800 -0.111 0.000 1.694 64 D HN 0.043 nan 8.370 nan 0.000 0.530 65 D N 1.520 121.881 120.400 -0.065 0.000 2.144 65 D HA -0.101 4.861 4.640 0.537 0.000 0.200 65 D C 0.944 177.250 176.300 0.011 0.000 0.978 65 D CA 0.821 54.815 54.000 -0.010 0.000 0.833 65 D CB 0.292 41.091 40.800 -0.002 0.000 0.961 65 D HN 0.538 nan 8.370 nan 0.000 0.470 66 D N 0.598 120.998 120.400 0.001 0.000 2.350 66 D HA -0.096 4.866 4.640 0.537 0.000 0.216 66 D C 0.692 177.011 176.300 0.031 0.000 0.968 66 D CA 0.340 54.348 54.000 0.013 0.000 0.894 66 D CB -0.137 40.667 40.800 0.007 0.000 0.909 66 D HN 0.107 nan 8.370 nan 0.000 0.520 67 N N 0.790 119.514 118.700 0.041 0.000 2.472 67 N HA 0.070 5.132 4.740 0.537 0.000 0.277 67 N C 0.264 175.847 175.510 0.121 0.000 1.081 67 N CA -0.172 52.936 53.050 0.097 0.000 0.973 67 N CB 1.125 39.676 38.487 0.106 0.000 1.105 67 N HN -0.195 nan 8.380 nan 0.000 0.470 68 I N 2.983 123.606 120.570 0.089 0.000 4.070 68 I HA 0.125 4.617 4.170 0.537 0.000 0.328 68 I C 0.433 176.563 176.117 0.021 0.000 1.298 68 I CA 0.163 61.472 61.300 0.015 0.000 1.173 68 I CB -0.067 37.877 38.000 -0.093 0.000 1.051 68 I HN 0.598 nan 8.210 nan 0.000 0.409 69 Y N -1.010 119.377 120.300 0.145 0.000 2.546 69 Y HA -0.002 4.866 4.550 0.529 0.000 0.287 69 Y C 0.693 176.782 175.900 0.315 0.000 1.158 69 Y CA -0.085 58.137 58.100 0.204 0.000 1.307 69 Y CB -0.472 38.083 38.460 0.159 0.000 1.036 69 Y HN 0.049 nan 8.280 nan 0.000 0.532 70 Y N 1.961 122.423 120.300 0.271 0.000 2.569 70 Y HA 0.185 5.056 4.550 0.536 0.000 0.332 70 Y C -0.301 175.720 175.900 0.201 0.000 1.120 70 Y CA -0.944 57.300 58.100 0.240 0.000 1.416 70 Y CB 0.089 38.649 38.460 0.167 0.000 1.210 70 Y HN -0.087 nan 8.280 nan 0.000 0.528 71 L N 10.285 131.380 121.223 -0.213 0.000 2.268 71 L HA 0.301 4.963 4.340 0.537 0.000 0.289 71 L C -2.249 174.273 176.870 -0.580 0.000 1.064 71 L CA -2.022 52.665 54.840 -0.256 0.000 0.824 71 L CB 0.850 42.893 42.059 -0.027 0.000 1.202 71 L HN 0.574 nan 8.230 nan 0.000 0.433 72 P HA 0.073 nan 4.420 nan 0.000 0.270 72 P C 0.281 177.547 177.300 -0.056 0.000 1.242 72 P CA -0.312 62.506 63.100 -0.470 0.000 0.768 72 P CB 0.770 32.368 31.700 -0.169 0.000 0.820 73 R N 5.808 126.173 120.500 -0.224 0.000 2.091 73 R HA -0.218 4.444 4.340 0.537 0.000 0.238 73 R C 1.697 177.940 176.300 -0.095 0.000 1.136 73 R CA 2.244 58.057 56.100 -0.477 0.000 0.959 73 R CB -1.013 28.892 30.300 -0.659 0.000 0.856 73 R HN 0.532 nan 8.270 nan 0.000 0.437 74 E N -0.453 119.719 120.200 -0.048 0.000 2.219 74 E HA -0.214 4.458 4.350 0.537 0.000 0.198 74 E C 0.771 177.336 176.600 -0.059 0.000 0.998 74 E CA 1.584 57.968 56.400 -0.026 0.000 0.818 74 E CB -0.342 29.360 29.700 0.002 0.000 0.741 74 E HN 0.334 nan 8.360 nan 0.000 0.477 75 D N -0.420 119.913 120.400 -0.112 0.000 2.348 75 D HA 0.002 4.964 4.640 0.537 0.000 0.216 75 D C -0.314 175.663 176.300 -0.538 0.000 0.970 75 D CA 0.734 54.540 54.000 -0.323 0.000 0.889 75 D CB 0.001 40.536 40.800 -0.443 0.000 0.912 75 D HN 0.270 nan 8.370 nan 0.000 0.524 76 Y N -0.321 119.958 120.300 -0.036 0.000 2.602 76 Y HA 0.308 5.180 4.550 0.537 0.000 0.330 76 Y C 1.019 176.912 175.900 -0.012 0.000 1.114 76 Y CA -0.935 57.164 58.100 -0.001 0.000 1.182 76 Y CB 1.170 39.663 38.460 0.055 0.000 1.305 76 Y HN -0.332 nan 8.280 nan 0.000 0.502 77 D N -0.559 119.947 120.400 0.176 0.000 2.469 77 D HA 0.162 5.124 4.640 0.537 0.000 0.213 77 D C -0.438 175.915 176.300 0.088 0.000 1.135 77 D CA 0.398 54.452 54.000 0.091 0.000 0.834 77 D CB 0.908 41.745 40.800 0.062 0.000 1.009 77 D HN 0.289 nan 8.370 nan 0.000 0.507 78 S N -1.045 114.726 115.700 0.117 0.000 2.595 78 S HA 0.141 4.933 4.470 0.537 0.000 0.270 78 S C -0.211 174.452 174.600 0.105 0.000 1.145 78 S CA -0.541 57.712 58.200 0.088 0.000 0.825 78 S CB 1.480 64.726 63.200 0.076 0.000 1.107 78 S HN -0.222 nan 8.310 nan 0.000 0.461 79 D N 1.068 121.520 120.400 0.086 0.000 2.078 79 D HA -0.035 4.927 4.640 0.537 0.000 0.193 79 D C 1.460 177.827 176.300 0.111 0.000 0.990 79 D CA 1.985 56.053 54.000 0.113 0.000 0.827 79 D CB 0.062 40.913 40.800 0.085 0.000 0.975 79 D HN 0.644 nan 8.370 nan 0.000 0.451 80 E N 0.144 120.386 120.200 0.071 0.000 2.130 80 E HA -0.165 4.507 4.350 0.537 0.000 0.196 80 E C 1.856 178.477 176.600 0.035 0.000 0.998 80 E CA 1.300 57.727 56.400 0.046 0.000 0.806 80 E CB -0.340 29.384 29.700 0.040 0.000 0.738 80 E HN 0.324 nan 8.360 nan 0.000 0.459 81 A N -0.310 122.547 122.820 0.063 0.000 2.066 81 A HA -0.121 4.521 4.320 0.537 0.000 0.218 81 A C 1.926 179.488 177.584 -0.036 0.000 1.157 81 A CA 0.898 52.974 52.037 0.065 0.000 0.670 81 A CB -0.488 18.597 19.000 0.142 0.000 0.804 81 A HN 0.355 nan 8.150 nan 0.000 0.453 82 Y N 0.554 120.723 120.300 -0.218 0.000 2.286 82 Y HA -0.115 4.761 4.550 0.542 0.000 0.293 82 Y C 2.429 178.148 175.900 -0.302 0.000 1.124 82 Y CA 1.652 59.479 58.100 -0.456 0.000 1.178 82 Y CB -0.191 38.121 38.460 -0.247 0.000 1.010 82 Y HN 0.340 nan 8.280 nan 0.000 0.536 83 Q N 0.154 119.844 119.800 -0.183 0.000 2.084 83 Q HA -0.275 4.387 4.340 0.537 0.000 0.202 83 Q C 2.223 178.121 176.000 -0.170 0.000 0.978 83 Q CA 1.867 57.555 55.803 -0.191 0.000 0.844 83 Q CB -0.485 28.218 28.738 -0.059 0.000 0.898 83 Q HN 0.628 nan 8.270 nan 0.000 0.426 84 Q N 0.098 119.826 119.800 -0.121 0.000 2.084 84 Q HA -0.141 4.521 4.340 0.537 0.000 0.202 84 Q C 1.985 177.921 176.000 -0.107 0.000 0.978 84 Q CA 1.540 57.299 55.803 -0.073 0.000 0.844 84 Q CB -0.058 28.665 28.738 -0.025 0.000 0.898 84 Q HN 0.397 nan 8.270 nan 0.000 0.426 85 A N 0.379 123.070 122.820 -0.214 0.000 1.873 85 A HA -0.165 4.477 4.320 0.537 0.000 0.215 85 A C 1.964 179.401 177.584 -0.245 0.000 1.186 85 A CA 1.171 53.074 52.037 -0.224 0.000 0.616 85 A CB -0.661 18.098 19.000 -0.401 0.000 0.823 85 A HN 0.441 nan 8.150 nan 0.000 0.442 86 I N -0.041 120.319 120.570 -0.350 0.000 2.091 86 I HA -0.373 4.119 4.170 0.537 0.000 0.239 86 I C 2.993 179.094 176.117 -0.026 0.000 1.061 86 I CA 1.480 62.646 61.300 -0.222 0.000 1.317 86 I CB -0.346 37.489 38.000 -0.275 0.000 1.031 86 I HN 0.362 nan 8.210 nan 0.000 0.401 87 A N -0.074 122.732 122.820 -0.024 0.000 1.978 87 A HA -0.257 4.385 4.320 0.537 0.000 0.220 87 A C 2.155 179.799 177.584 0.100 0.000 1.170 87 A CA 2.044 54.117 52.037 0.059 0.000 0.636 87 A CB -0.621 18.401 19.000 0.035 0.000 0.810 87 A HN 0.539 nan 8.150 nan 0.000 0.448 88 E N -0.771 119.456 120.200 0.044 0.000 2.112 88 E HA -0.099 4.573 4.350 0.537 0.000 0.190 88 E C 1.982 178.627 176.600 0.075 0.000 0.979 88 E CA 0.673 57.108 56.400 0.058 0.000 0.814 88 E CB -0.088 29.624 29.700 0.020 0.000 0.762 88 E HN 0.483 nan 8.360 nan 0.000 0.460 89 E N 0.928 121.136 120.200 0.013 0.000 2.118 89 E HA -0.188 4.484 4.350 0.537 0.000 0.195 89 E C 2.207 178.993 176.600 0.309 0.000 0.992 89 E CA 0.758 57.160 56.400 0.003 0.000 0.804 89 E CB -0.163 29.252 29.700 -0.476 0.000 0.741 89 E HN 0.308 nan 8.360 nan 0.000 0.458 90 L N 0.819 122.280 121.223 0.398 0.000 2.043 90 L HA -0.216 4.446 4.340 0.537 0.000 0.212 90 L C 1.993 179.231 176.870 0.614 0.000 1.075 90 L CA 1.369 56.536 54.840 0.546 0.000 0.752 90 L CB -0.398 41.914 42.059 0.421 0.000 0.891 90 L HN 0.099 nan 8.230 nan 0.000 0.432 91 E N 0.048 120.505 120.200 0.429 0.000 2.533 91 E HA -0.020 4.652 4.350 0.537 0.000 0.201 91 E C 0.227 176.927 176.600 0.167 0.000 1.097 91 E CA 0.031 56.642 56.400 0.351 0.000 0.887 91 E CB -0.089 29.721 29.700 0.184 0.000 0.855 91 E HN 0.501 nan 8.360 nan 0.000 0.540 92 I N 1.339 122.004 120.570 0.158 0.000 2.308 92 I HA 0.039 4.531 4.170 0.537 0.000 0.293 92 I C 1.631 177.701 176.117 -0.079 0.000 1.078 92 I CA -0.316 60.923 61.300 -0.101 0.000 1.292 92 I CB 1.183 38.951 38.000 -0.386 0.000 1.423 92 I HN 0.066 nan 8.210 nan 0.000 0.493 93 G N 4.274 113.074 108.800 0.000 0.000 2.479 93 G HA2 -0.224 4.058 3.960 0.537 0.000 0.220 93 G HA3 -0.224 4.058 3.960 0.537 0.000 0.220 93 G C 1.059 176.013 174.900 0.090 0.000 1.115 93 G CA 0.454 45.658 45.100 0.174 0.000 0.757 93 G HN 0.573 nan 8.290 nan 0.000 0.560 94 D N 0.236 120.552 120.400 -0.140 0.000 2.144 94 D HA -0.114 4.848 4.640 0.537 0.000 0.199 94 D C 1.903 178.184 176.300 -0.031 0.000 0.984 94 D CA 0.783 54.714 54.000 -0.116 0.000 0.834 94 D CB -0.368 40.311 40.800 -0.201 0.000 0.955 94 D HN 0.427 nan 8.370 nan 0.000 0.465 95 Y N -0.506 119.733 120.300 -0.102 0.000 2.497 95 Y HA -0.109 4.755 4.550 0.523 0.000 0.292 95 Y C 1.737 177.443 175.900 -0.322 0.000 1.137 95 Y CA 0.169 58.140 58.100 -0.215 0.000 1.285 95 Y CB -0.798 37.471 38.460 -0.318 0.000 0.991 95 Y HN 0.129 nan 8.280 nan 0.000 0.556 96 Y N -1.447 119.031 120.300 0.297 0.000 2.396 96 Y HA -0.011 5.034 4.550 0.825 0.000 0.292 96 Y C 2.419 178.385 175.900 0.111 0.000 1.128 96 Y CA 0.905 59.141 58.100 0.226 0.000 1.194 96 Y CB -0.984 37.697 38.460 0.369 0.000 1.124 96 Y HN -0.089 nan 8.280 nan 0.000 0.543 97 T N 0.662 115.353 114.554 0.228 0.000 2.833 97 T HA -0.191 4.481 4.350 0.537 0.000 0.269 97 T C 1.579 176.315 174.700 0.060 0.000 1.054 97 T CA 1.638 63.797 62.100 0.099 0.000 1.135 97 T CB -0.349 68.577 68.868 0.097 0.000 0.869 97 T HN 0.615 nan 8.240 nan 0.000 0.466 98 E N 0.870 121.121 120.200 0.086 0.000 2.338 98 E HA -0.084 4.587 4.350 0.537 0.000 0.197 98 E C 1.489 178.128 176.600 0.065 0.000 1.007 98 E CA 0.747 57.194 56.400 0.078 0.000 0.849 98 E CB 0.057 29.826 29.700 0.115 0.000 0.774 98 E HN 0.185 nan 8.360 nan 0.000 0.506 99 K N 0.414 120.851 120.400 0.060 0.000 2.438 99 K HA 0.154 4.796 4.320 0.537 0.000 0.206 99 K C -0.267 176.336 176.600 0.005 0.000 1.081 99 K CA -0.111 56.200 56.287 0.040 0.000 1.053 99 K CB 0.604 33.131 32.500 0.045 0.000 0.908 99 K HN 0.098 nan 8.250 nan 0.000 0.556 100 N N 0.635 119.312 118.700 -0.038 0.000 2.862 100 N HA -0.120 4.942 4.740 0.537 0.000 0.246 100 N C -0.713 174.634 175.510 -0.273 0.000 1.111 100 N CA 0.392 53.338 53.050 -0.173 0.000 0.688 100 N CB -1.819 36.606 38.487 -0.104 0.000 1.018 100 N HN -0.085 nan 8.380 nan 0.000 0.556 101 V N 1.097 120.927 119.914 -0.140 0.000 2.472 101 V HA 0.538 4.980 4.120 0.537 0.000 0.290 101 V C 0.459 176.502 176.094 -0.086 0.000 1.037 101 V CA -0.469 61.800 62.300 -0.051 0.000 0.908 101 V CB 1.032 32.986 31.823 0.218 0.000 0.985 101 V HN 0.077 nan 8.190 nan 0.000 0.454 102 F N 2.420 122.477 119.950 0.178 0.000 2.399 102 F HA 0.340 5.162 4.527 0.492 0.000 0.334 102 F C 0.251 176.066 175.800 0.025 0.000 1.097 102 F CA -0.748 57.340 58.000 0.146 0.000 1.076 102 F CB 0.931 40.002 39.000 0.119 0.000 1.162 102 F HN 0.552 nan 8.300 nan 0.000 0.495 103 W N 5.019 126.369 121.300 0.083 0.000 2.381 103 W HA 0.402 5.024 4.660 -0.063 0.000 0.321 103 W C -1.376 174.915 176.519 -0.379 0.000 1.407 103 W CA -0.428 56.775 57.345 -0.237 0.000 1.274 103 W CB 0.804 30.214 29.460 -0.084 0.000 1.310 103 W HN 0.131 nan 8.180 nan 0.000 0.551 104 V N 9.637 128.691 119.914 -1.432 0.000 2.294 104 V HA 0.155 4.597 4.120 0.537 0.000 0.272 104 V C -1.777 173.750 176.094 -0.945 0.000 1.027 104 V CA -1.957 59.786 62.300 -0.928 0.000 0.823 104 V CB 0.890 32.226 31.823 -0.811 0.000 1.030 104 V HN 0.408 nan 8.190 nan 0.000 0.457 105 P HA 0.058 nan 4.420 nan 0.000 0.270 105 P C 1.044 178.296 177.300 -0.080 0.000 1.221 105 P CA 0.030 63.147 63.100 0.028 0.000 0.788 105 P CB 0.702 32.483 31.700 0.135 0.000 0.904 106 K N 0.303 120.724 120.400 0.035 0.000 2.052 106 K HA -0.236 4.406 4.320 0.537 0.000 0.215 106 K C 1.921 178.511 176.600 -0.016 0.000 1.053 106 K CA 2.721 59.020 56.287 0.019 0.000 0.934 106 K CB -1.237 31.302 32.500 0.064 0.000 0.717 106 K HN 0.673 nan 8.250 nan 0.000 0.450 107 T N -0.452 114.094 114.554 -0.012 0.000 2.674 107 T HA -0.122 4.550 4.350 0.537 0.000 0.265 107 T C 2.191 176.840 174.700 -0.086 0.000 1.039 107 T CA 1.269 63.344 62.100 -0.041 0.000 1.150 107 T CB -0.464 68.376 68.868 -0.047 0.000 0.864 107 T HN 0.250 nan 8.240 nan 0.000 0.427 108 A N 1.687 124.453 122.820 -0.089 0.000 2.067 108 A HA 0.126 4.768 4.320 0.537 0.000 0.219 108 A C 1.581 179.121 177.584 -0.072 0.000 1.158 108 A CA 0.185 52.165 52.037 -0.095 0.000 0.661 108 A CB -0.697 18.266 19.000 -0.062 0.000 0.801 108 A HN 0.550 nan 8.150 nan 0.000 0.452 109 R N -0.173 120.283 120.500 -0.073 0.000 2.504 109 R HA -0.094 4.568 4.340 0.537 0.000 0.291 109 R C 0.994 177.322 176.300 0.047 0.000 0.974 109 R CA -0.139 55.951 56.100 -0.018 0.000 1.077 109 R CB 0.186 30.471 30.300 -0.025 0.000 0.926 109 R HN 0.726 nan 8.270 nan 0.000 0.407 110 W N 4.376 125.640 121.300 -0.061 0.000 2.317 110 W HA -0.313 4.663 4.660 0.526 0.000 0.318 110 W C 0.861 177.366 176.519 -0.022 0.000 1.227 110 W CA 1.679 59.001 57.345 -0.039 0.000 1.269 110 W CB -0.191 29.251 29.460 -0.029 0.000 1.155 110 W HN 0.599 nan 8.180 nan 0.000 0.484 111 N N 1.028 119.896 118.700 0.280 0.000 2.205 111 N HA -0.191 4.871 4.740 0.537 0.000 0.186 111 N C 1.528 177.061 175.510 0.039 0.000 1.015 111 N CA 1.725 54.886 53.050 0.184 0.000 0.862 111 N CB -0.611 37.967 38.487 0.152 0.000 0.986 111 N HN 0.058 nan 8.380 nan 0.000 0.429 112 K N 1.234 121.636 120.400 0.003 0.000 2.103 112 K HA 0.099 4.741 4.320 0.537 0.000 0.204 112 K C 1.921 178.467 176.600 -0.091 0.000 1.052 112 K CA 0.737 57.005 56.287 -0.031 0.000 0.945 112 K CB -0.400 32.087 32.500 -0.022 0.000 0.722 112 K HN 0.168 nan 8.250 nan 0.000 0.443 113 L N -0.040 121.073 121.223 -0.183 0.000 2.109 113 L HA 0.001 4.663 4.340 0.537 0.000 0.207 113 L C 2.616 179.323 176.870 -0.271 0.000 1.086 113 L CA 1.160 55.845 54.840 -0.258 0.000 0.760 113 L CB -0.417 41.406 42.059 -0.392 0.000 0.910 113 L HN 0.172 nan 8.230 nan 0.000 0.437 114 R N 0.471 120.780 120.500 -0.318 0.000 2.091 114 R HA -0.198 4.464 4.340 0.537 0.000 0.238 114 R C 1.631 177.875 176.300 -0.093 0.000 1.136 114 R CA 1.956 57.934 56.100 -0.203 0.000 0.959 114 R CB -0.122 30.114 30.300 -0.108 0.000 0.856 114 R HN 0.341 nan 8.270 nan 0.000 0.437 115 D N -0.173 120.188 120.400 -0.066 0.000 2.289 115 D HA -0.017 4.945 4.640 0.537 0.000 0.207 115 D C 0.169 176.452 176.300 -0.028 0.000 0.966 115 D CA 0.505 54.487 54.000 -0.030 0.000 0.868 115 D CB 0.346 41.139 40.800 -0.011 0.000 0.943 115 D HN 0.048 nan 8.370 nan 0.000 0.514 116 V N 2.475 122.363 119.914 -0.043 0.000 2.157 116 V HA -0.008 4.434 4.120 0.537 0.000 0.241 116 V C 1.458 177.540 176.094 -0.020 0.000 1.349 116 V CA 0.193 62.479 62.300 -0.023 0.000 1.319 116 V CB -0.413 31.399 31.823 -0.018 0.000 1.421 116 V HN -0.025 nan 8.190 nan 0.000 0.501 117 I N 1.944 122.506 120.570 -0.014 0.000 2.628 117 I HA -0.052 4.440 4.170 0.537 0.000 0.255 117 I C 2.306 178.421 176.117 -0.003 0.000 1.119 117 I CA 1.552 62.846 61.300 -0.009 0.000 1.448 117 I CB -0.391 37.605 38.000 -0.008 0.000 1.133 117 I HN 0.714 nan 8.210 nan 0.000 0.438 118 T N 0.199 114.752 114.554 -0.002 0.000 7.103 118 T HA -0.398 4.274 4.350 0.537 0.000 0.229 118 T C 0.406 175.103 174.700 -0.005 0.000 1.666 118 T CA 3.451 65.550 62.100 -0.002 0.000 1.411 118 T CB -1.037 67.831 68.868 0.000 0.000 1.637 118 T HN 0.653 nan 8.240 nan 0.000 0.518 119 L N -1.488 119.731 121.223 -0.007 0.000 2.834 119 L HA 0.736 5.398 4.340 0.537 0.000 0.277 119 L C -1.658 175.203 176.870 -0.015 0.000 0.944 119 L CA -0.221 54.613 54.840 -0.011 0.000 1.065 119 L CB -0.791 41.259 42.059 -0.015 0.000 1.623 119 L HN 0.317 nan 8.230 nan 0.000 0.347 120 P HA 0.088 nan 4.420 nan 0.000 0.218 120 P C 0.305 177.568 177.300 -0.062 0.000 1.148 120 P CA 2.182 65.259 63.100 -0.039 0.000 0.822 120 P CB 0.027 31.700 31.700 -0.045 0.000 0.784 139 V N 0.194 120.169 119.914 0.102 0.000 2.667 139 V HA 0.044 4.486 4.120 0.537 0.000 0.252 139 V C 2.247 178.375 176.094 0.057 0.000 1.065 139 V CA 2.046 64.394 62.300 0.080 0.000 1.083 139 V CB -1.407 30.430 31.823 0.022 0.000 0.692 139 V HN 0.855 nan 8.190 nan 0.000 0.468 140 S N -0.232 115.511 115.700 0.071 0.000 2.387 140 S HA -0.254 4.538 4.470 0.537 0.000 0.230 140 S C 1.373 176.006 174.600 0.056 0.000 1.035 140 S CA 2.043 60.276 58.200 0.055 0.000 1.014 140 S CB -0.633 62.616 63.200 0.082 0.000 0.836 140 S HN 0.950 nan 8.310 nan 0.000 0.466 141 W N 1.632 122.910 121.300 -0.037 0.000 2.338 141 W HA -0.133 4.853 4.660 0.544 0.000 0.304 141 W C 1.734 178.216 176.519 -0.062 0.000 1.212 141 W CA 1.023 58.346 57.345 -0.038 0.000 1.264 141 W CB -0.621 28.822 29.460 -0.029 0.000 1.142 141 W HN 0.274 nan 8.180 nan 0.000 0.512 142 L N 1.061 122.188 121.223 -0.160 0.000 1.994 142 L HA -0.215 4.447 4.340 0.537 0.000 0.208 142 L C 2.391 178.953 176.870 -0.514 0.000 1.071 142 L CA 1.942 56.511 54.840 -0.451 0.000 0.745 142 L CB -1.393 40.603 42.059 -0.105 0.000 0.892 142 L HN 0.012 nan 8.230 nan 0.000 0.431 143 I N -0.199 120.131 120.570 -0.399 0.000 2.118 143 I HA -0.331 4.161 4.170 0.537 0.000 0.241 143 I C 2.425 178.113 176.117 -0.714 0.000 1.070 143 I CA 1.716 62.681 61.300 -0.559 0.000 1.327 143 I CB -1.619 36.111 38.000 -0.450 0.000 1.034 143 I HN 0.394 nan 8.210 nan 0.000 0.405 144 D N 0.769 120.899 120.400 -0.449 0.000 2.133 144 D HA -0.241 4.721 4.640 0.537 0.000 0.195 144 D C 1.989 178.127 176.300 -0.271 0.000 0.997 144 D CA 1.473 55.330 54.000 -0.238 0.000 0.840 144 D CB -0.235 40.492 40.800 -0.122 0.000 0.947 144 D HN 0.461 nan 8.370 nan 0.000 0.452 145 N N -0.209 118.177 118.700 -0.523 0.000 2.142 145 N HA -0.138 4.924 4.740 0.537 0.000 0.186 145 N C 1.877 177.185 175.510 -0.337 0.000 1.023 145 N CA 1.016 53.742 53.050 -0.540 0.000 0.852 145 N CB 0.046 37.857 38.487 -1.127 0.000 0.998 145 N HN 0.077 nan 8.380 nan 0.000 0.424 146 A N 1.234 123.829 122.820 -0.376 0.000 1.859 146 A HA -0.167 4.475 4.320 0.537 0.000 0.217 146 A C 1.842 179.403 177.584 -0.039 0.000 1.198 146 A CA 1.323 53.222 52.037 -0.229 0.000 0.629 146 A CB -1.133 17.688 19.000 -0.299 0.000 0.830 146 A HN 0.342 nan 8.150 nan 0.000 0.446 147 F N 0.377 120.292 119.950 -0.058 0.000 2.063 147 F HA -0.218 4.625 4.527 0.527 0.000 0.298 147 F C 2.155 177.943 175.800 -0.021 0.000 1.109 147 F CA 1.489 59.486 58.000 -0.006 0.000 1.212 147 F CB -1.336 37.659 39.000 -0.008 0.000 0.973 147 F HN 0.274 nan 8.300 nan 0.000 0.480 148 D N 0.194 120.680 120.400 0.145 0.000 2.108 148 D HA -0.198 4.764 4.640 0.537 0.000 0.190 148 D C 1.852 178.183 176.300 0.051 0.000 0.995 148 D CA 1.824 55.861 54.000 0.061 0.000 0.834 148 D CB -0.493 40.305 40.800 -0.003 0.000 0.967 148 D HN 0.166 nan 8.370 nan 0.000 0.446 149 D N -0.602 119.809 120.400 0.019 0.000 2.172 149 D HA -0.156 4.806 4.640 0.537 0.000 0.196 149 D C 2.092 178.436 176.300 0.073 0.000 0.999 149 D CA 0.721 54.740 54.000 0.032 0.000 0.856 149 D CB -0.133 40.665 40.800 -0.003 0.000 0.934 149 D HN 0.308 nan 8.370 nan 0.000 0.453 150 I N 0.574 121.199 120.570 0.092 0.000 2.315 150 I HA -0.196 4.296 4.170 0.537 0.000 0.248 150 I C 2.256 178.436 176.117 0.104 0.000 1.117 150 I CA 0.982 62.350 61.300 0.113 0.000 1.404 150 I CB -0.134 37.965 38.000 0.166 0.000 1.071 150 I HN 0.066 nan 8.210 nan 0.000 0.419 151 E N 1.081 121.335 120.200 0.089 0.000 2.017 151 E HA -0.214 4.458 4.350 0.537 0.000 0.193 151 E C 2.074 178.708 176.600 0.057 0.000 0.997 151 E CA 1.086 57.520 56.400 0.057 0.000 0.804 151 E CB -0.058 29.667 29.700 0.041 0.000 0.757 151 E HN 0.424 nan 8.360 nan 0.000 0.448 152 K N 0.477 120.910 120.400 0.055 0.000 2.281 152 K HA -0.103 4.539 4.320 0.537 0.000 0.203 152 K C 1.906 178.540 176.600 0.056 0.000 1.046 152 K CA 1.082 57.397 56.287 0.046 0.000 0.938 152 K CB -0.233 32.289 32.500 0.037 0.000 0.737 152 K HN 0.058 nan 8.250 nan 0.000 0.458 153 A N 1.713 124.585 122.820 0.088 0.000 2.123 153 A HA -0.023 4.619 4.320 0.537 0.000 0.214 153 A C 0.547 178.220 177.584 0.149 0.000 1.152 153 A CA 0.400 52.506 52.037 0.115 0.000 0.728 153 A CB 0.029 19.165 19.000 0.226 0.000 0.814 153 A HN 0.288 nan 8.150 nan 0.000 0.464 154 N N -0.493 118.291 118.700 0.140 0.000 2.726 154 N HA 0.174 5.236 4.740 0.537 0.000 0.253 154 N C -2.599 172.972 175.510 0.102 0.000 1.530 154 N CA -0.985 52.169 53.050 0.174 0.000 0.772 154 N CB 1.220 39.840 38.487 0.221 0.000 1.220 154 N HN -0.065 nan 8.380 nan 0.000 0.508 155 P HA -0.224 nan 4.420 nan 0.000 0.219 155 P C 1.039 178.373 177.300 0.057 0.000 1.153 155 P CA 1.572 64.707 63.100 0.059 0.000 0.865 155 P CB 0.322 32.053 31.700 0.051 0.000 0.788 156 K N -1.689 118.759 120.400 0.079 0.000 2.442 156 K HA -0.099 4.543 4.320 0.537 0.000 0.199 156 K C 0.760 177.388 176.600 0.047 0.000 1.044 156 K CA 0.681 57.005 56.287 0.062 0.000 0.941 156 K CB -0.259 32.326 32.500 0.141 0.000 0.759 156 K HN 0.122 nan 8.250 nan 0.000 0.472 157 L N 0.504 121.732 121.223 0.009 0.000 3.110 157 L HA 0.174 4.836 4.340 0.537 0.000 0.266 157 L C -0.380 176.501 176.870 0.018 0.000 1.257 157 L CA -0.161 54.668 54.840 -0.019 0.000 1.038 157 L CB 0.131 42.083 42.059 -0.178 0.000 1.395 157 L HN -0.167 nan 8.230 nan 0.000 0.566 158 K N 0.095 120.525 120.400 0.050 0.000 2.339 158 K HA 0.494 5.136 4.320 0.537 0.000 0.286 158 K C 1.353 177.979 176.600 0.043 0.000 1.050 158 K CA 1.044 57.353 56.287 0.037 0.000 0.956 158 K CB 0.408 32.927 32.500 0.031 0.000 0.990 158 K HN 0.260 nan 8.250 nan 0.000 0.475 159 G N 3.961 112.765 108.800 0.007 0.000 2.363 159 G HA2 -0.323 3.959 3.960 0.537 0.000 0.238 159 G HA3 -0.323 3.959 3.960 0.537 0.000 0.238 159 G C 1.044 175.942 174.900 -0.004 0.000 1.062 159 G CA 0.357 45.448 45.100 -0.014 0.000 0.629 159 G HN 0.605 nan 8.290 nan 0.000 0.514 160 I N 1.545 122.141 120.570 0.042 0.000 2.530 160 I HA 0.024 4.516 4.170 0.537 0.000 0.257 160 I C 1.154 177.143 176.117 -0.214 0.000 1.179 160 I CA 0.760 62.070 61.300 0.017 0.000 1.440 160 I CB -0.173 37.823 38.000 -0.007 0.000 1.087 160 I HN 0.162 nan 8.210 nan 0.000 0.440 161 L N 2.942 123.989 121.223 -0.293 0.000 2.283 161 L HA 0.166 4.828 4.340 0.537 0.000 0.287 161 L C -0.115 176.534 176.870 -0.368 0.000 1.073 161 L CA -0.331 54.181 54.840 -0.548 0.000 0.822 161 L CB -0.201 41.392 42.059 -0.777 0.000 1.186 161 L HN 0.206 nan 8.230 nan 0.000 0.436 162 N N 4.930 123.427 118.700 -0.338 0.000 2.423 162 N HA 0.040 5.102 4.740 0.537 0.000 0.275 162 N C 0.029 175.548 175.510 0.015 0.000 1.283 162 N CA -0.140 52.823 53.050 -0.145 0.000 0.932 162 N CB 0.480 38.872 38.487 -0.158 0.000 1.185 162 N HN 0.386 nan 8.380 nan 0.000 0.483 163 R N 1.907 122.462 120.500 0.091 0.000 2.641 163 R HA 0.210 4.872 4.340 0.537 0.000 0.269 163 R C 1.263 177.719 176.300 0.260 0.000 1.074 163 R CA -0.249 55.986 56.100 0.224 0.000 1.133 163 R CB 0.298 30.665 30.300 0.112 0.000 1.029 163 R HN 0.697 nan 8.270 nan 0.000 0.488 164 I N -2.192 118.546 120.570 0.280 0.000 3.491 164 I HA 0.262 4.754 4.170 0.537 0.000 0.332 164 I C 0.136 176.365 176.117 0.187 0.000 1.565 164 I CA -0.219 61.303 61.300 0.370 0.000 1.050 164 I CB 0.903 39.153 38.000 0.417 0.000 1.348 164 I HN 0.155 nan 8.210 nan 0.000 0.506 165 S N 0.762 116.485 115.700 0.039 0.000 2.421 165 S HA -0.026 4.766 4.470 0.537 0.000 0.224 165 S C 1.737 176.293 174.600 -0.072 0.000 1.035 165 S CA 0.756 58.963 58.200 0.012 0.000 0.953 165 S CB -0.064 63.148 63.200 0.019 0.000 0.810 165 S HN 0.619 nan 8.310 nan 0.000 0.497 166 Q N 0.721 120.370 119.800 -0.252 0.000 2.045 166 Q HA -0.169 4.493 4.340 0.537 0.000 0.206 166 Q C -0.214 175.603 176.000 -0.305 0.000 0.991 166 Q CA 1.257 56.831 55.803 -0.381 0.000 0.851 166 Q CB -0.658 27.667 28.738 -0.689 0.000 0.911 166 Q HN 0.627 nan 8.270 nan 0.000 0.418 167 Y N 0.959 121.300 120.300 0.069 0.000 2.539 167 Y HA 0.339 5.210 4.550 0.535 0.000 0.352 167 Y C 0.803 176.740 175.900 0.062 0.000 1.004 167 Y CA -0.160 57.982 58.100 0.070 0.000 1.278 167 Y CB -0.326 38.190 38.460 0.094 0.000 1.136 167 Y HN 0.088 nan 8.280 nan 0.000 0.528 168 Q N 4.350 124.236 119.800 0.145 0.000 3.150 168 Q HA 0.413 5.075 4.340 0.537 0.000 0.297 168 Q C -0.425 175.628 176.000 0.087 0.000 1.382 168 Q CA -0.591 55.267 55.803 0.092 0.000 1.059 168 Q CB -0.285 28.484 28.738 0.052 0.000 1.559 168 Q HN 0.775 nan 8.270 nan 0.000 0.548 169 L N 0.490 121.780 121.223 0.112 0.000 2.452 169 L HA 0.387 5.049 4.340 0.537 0.000 0.267 169 L C 0.166 177.073 176.870 0.061 0.000 1.188 169 L CA -0.151 54.739 54.840 0.084 0.000 0.821 169 L CB 1.501 43.633 42.059 0.122 0.000 1.102 169 L HN 0.610 nan 8.230 nan 0.000 0.470 170 D N 2.527 122.950 120.400 0.038 0.000 2.390 170 D HA 0.275 5.237 4.640 0.537 0.000 0.249 170 D C 1.064 177.387 176.300 0.037 0.000 1.144 170 D CA 0.643 54.661 54.000 0.030 0.000 0.880 170 D CB 1.507 42.315 40.800 0.013 0.000 1.182 170 D HN 0.768 nan 8.370 nan 0.000 0.451 171 A N 3.558 126.398 122.820 0.034 0.000 1.927 171 A HA -0.254 4.388 4.320 0.537 0.000 0.220 171 A C 2.066 179.667 177.584 0.028 0.000 1.185 171 A CA 2.680 54.736 52.037 0.033 0.000 0.639 171 A CB -1.484 17.532 19.000 0.027 0.000 0.820 171 A HN 0.802 nan 8.150 nan 0.000 0.451 172 D N -0.568 119.845 120.400 0.022 0.000 2.269 172 D HA -0.070 4.892 4.640 0.537 0.000 0.208 172 D C 1.976 178.291 176.300 0.026 0.000 0.963 172 D CA 1.391 55.402 54.000 0.019 0.000 0.864 172 D CB -0.313 40.494 40.800 0.012 0.000 0.936 172 D HN 0.469 nan 8.370 nan 0.000 0.505 173 K N -0.684 119.736 120.400 0.033 0.000 2.076 173 K HA 0.073 4.715 4.320 0.537 0.000 0.204 173 K C 2.273 178.921 176.600 0.079 0.000 1.051 173 K CA 0.365 56.681 56.287 0.048 0.000 0.949 173 K CB -0.370 32.153 32.500 0.039 0.000 0.726 173 K HN 0.367 nan 8.250 nan 0.000 0.443 174 L N 1.635 122.905 121.223 0.077 0.000 2.012 174 L HA -0.186 4.476 4.340 0.537 0.000 0.210 174 L C 2.194 179.096 176.870 0.053 0.000 1.073 174 L CA 1.223 56.110 54.840 0.079 0.000 0.748 174 L CB -0.314 41.780 42.059 0.059 0.000 0.891 174 L HN 0.047 nan 8.230 nan 0.000 0.431 175 I N -0.162 120.426 120.570 0.030 0.000 2.091 175 I HA -0.273 4.219 4.170 0.537 0.000 0.239 175 I C 2.592 178.730 176.117 0.035 0.000 1.061 175 I CA 1.822 63.130 61.300 0.013 0.000 1.317 175 I CB -2.211 35.794 38.000 0.007 0.000 1.031 175 I HN 0.413 nan 8.210 nan 0.000 0.401 176 G N 0.699 109.525 108.800 0.044 0.000 2.450 176 G HA2 -0.226 4.056 3.960 0.537 0.000 0.220 176 G HA3 -0.226 4.056 3.960 0.537 0.000 0.220 176 G C 1.698 176.644 174.900 0.077 0.000 1.130 176 G CA 0.339 45.469 45.100 0.050 0.000 0.760 176 G HN 0.208 nan 8.290 nan 0.000 0.557 177 L N 0.903 122.192 121.223 0.110 0.000 1.994 177 L HA 0.080 4.742 4.340 0.537 0.000 0.208 177 L C 2.908 179.933 176.870 0.257 0.000 1.071 177 L CA 1.134 56.081 54.840 0.177 0.000 0.745 177 L CB -0.877 41.304 42.059 0.203 0.000 0.892 177 L HN 0.258 nan 8.230 nan 0.000 0.431 178 I N -0.425 120.259 120.570 0.190 0.000 2.151 178 I HA -0.359 4.133 4.170 0.537 0.000 0.243 178 I C 2.146 178.425 176.117 0.271 0.000 1.080 178 I CA 1.249 62.667 61.300 0.196 0.000 1.339 178 I CB -0.530 37.406 38.000 -0.105 0.000 1.039 178 I HN 0.347 nan 8.210 nan 0.000 0.409 179 N N 0.603 119.394 118.700 0.151 0.000 2.149 179 N HA -0.180 4.882 4.740 0.537 0.000 0.188 179 N C 1.780 177.371 175.510 0.135 0.000 1.019 179 N CA 1.163 54.293 53.050 0.134 0.000 0.857 179 N CB -0.232 38.298 38.487 0.071 0.000 0.997 179 N HN 0.341 nan 8.380 nan 0.000 0.426 180 E N -0.523 119.734 120.200 0.094 0.000 2.274 180 E HA -0.029 4.643 4.350 0.537 0.000 0.194 180 E C 1.150 177.687 176.600 -0.105 0.000 0.996 180 E CA 0.407 56.786 56.400 -0.036 0.000 0.840 180 E CB -0.125 29.497 29.700 -0.130 0.000 0.772 180 E HN 0.361 nan 8.360 nan 0.000 0.491 181 F N 0.716 120.769 119.950 0.171 0.000 2.754 181 F HA 0.071 4.923 4.527 0.541 0.000 0.297 181 F C 1.389 177.236 175.800 0.079 0.000 1.122 181 F CA -0.049 58.021 58.000 0.117 0.000 1.400 181 F CB 0.114 39.181 39.000 0.111 0.000 1.117 181 F HN -0.263 nan 8.300 nan 0.000 0.587 202 D N 0.885 121.339 120.400 0.090 0.000 2.271 202 D HA -0.061 4.901 4.640 0.537 0.000 0.207 202 D C 1.659 178.044 176.300 0.141 0.000 0.983 202 D CA 1.452 55.517 54.000 0.108 0.000 0.878 202 D CB 0.111 40.959 40.800 0.080 0.000 0.920 202 D HN 0.609 nan 8.370 nan 0.000 0.479 203 I N 0.496 121.159 120.570 0.155 0.000 2.429 203 I HA -0.147 4.345 4.170 0.537 0.000 0.247 203 I C 2.438 178.686 176.117 0.217 0.000 1.099 203 I CA 0.266 61.679 61.300 0.189 0.000 1.422 203 I CB 0.001 38.117 38.000 0.193 0.000 1.112 203 I HN -0.129 nan 8.210 nan 0.000 0.430 204 L N 0.623 121.963 121.223 0.195 0.000 2.197 204 L HA -0.230 4.432 4.340 0.537 0.000 0.215 204 L C 2.567 179.564 176.870 0.212 0.000 1.095 204 L CA 1.445 56.403 54.840 0.198 0.000 0.764 204 L CB -1.374 40.784 42.059 0.164 0.000 0.897 204 L HN 0.389 nan 8.230 nan 0.000 0.436 205 G N -1.066 107.837 108.800 0.170 0.000 2.514 205 G HA2 -0.341 3.941 3.960 0.537 0.000 0.217 205 G HA3 -0.341 3.941 3.960 0.537 0.000 0.217 205 G C 1.489 176.545 174.900 0.261 0.000 1.198 205 G CA 0.976 46.172 45.100 0.161 0.000 0.780 205 G HN 0.427 nan 8.290 nan 0.000 0.565 206 H N 0.060 119.238 119.070 0.180 0.000 2.319 206 H HA -0.038 4.839 4.556 0.535 0.000 0.299 206 H C 2.568 178.039 175.328 0.238 0.000 1.092 206 H CA 1.599 57.759 56.048 0.187 0.000 1.302 206 H CB -0.064 29.788 29.762 0.150 0.000 1.373 206 H HN 0.164 nan 8.280 nan 0.000 0.497 207 V N 0.850 120.972 119.914 0.346 0.000 3.444 207 V HA -0.186 4.256 4.120 0.537 0.000 0.271 207 V C 1.729 178.135 176.094 0.519 0.000 1.188 207 V CA 1.319 63.855 62.300 0.392 0.000 1.168 207 V CB -0.886 31.163 31.823 0.377 0.000 0.810 207 V HN 0.448 nan 8.190 nan 0.000 0.500 208 Y N 0.878 121.333 120.300 0.257 0.000 2.353 208 Y HA 0.050 4.926 4.550 0.543 0.000 0.294 208 Y C 2.314 178.341 175.900 0.211 0.000 1.135 208 Y CA 1.213 59.450 58.100 0.227 0.000 1.176 208 Y CB 0.302 38.829 38.460 0.111 0.000 1.124 208 Y HN 0.265 nan 8.280 nan 0.000 0.537 209 E N -0.608 119.736 120.200 0.240 0.000 2.274 209 E HA -0.189 4.482 4.350 0.537 0.000 0.194 209 E C 1.483 178.052 176.600 -0.051 0.000 0.996 209 E CA 1.057 57.505 56.400 0.081 0.000 0.840 209 E CB -0.265 29.511 29.700 0.126 0.000 0.772 209 E HN 0.619 nan 8.360 nan 0.000 0.491 210 Y N 0.229 120.420 120.300 -0.183 0.000 2.114 210 Y HA -0.264 4.607 4.550 0.535 0.000 0.284 210 Y C 1.699 177.356 175.900 -0.404 0.000 1.143 210 Y CA 1.637 59.539 58.100 -0.329 0.000 1.135 210 Y CB -0.312 37.924 38.460 -0.374 0.000 0.980 210 Y HN -0.042 nan 8.280 nan 0.000 0.499 211 F N -0.466 119.381 119.950 -0.171 0.000 2.126 211 F HA -0.248 4.602 4.527 0.538 0.000 0.299 211 F C 2.288 177.794 175.800 -0.490 0.000 1.096 211 F CA 1.546 59.325 58.000 -0.369 0.000 1.255 211 F CB -0.784 38.212 39.000 -0.006 0.000 0.997 211 F HN 0.215 nan 8.300 nan 0.000 0.479 212 L N 0.380 121.529 121.223 -0.122 0.000 2.012 212 L HA -0.079 4.583 4.340 0.537 0.000 0.210 212 L C 2.399 179.049 176.870 -0.368 0.000 1.073 212 L CA 2.297 57.048 54.840 -0.148 0.000 0.748 212 L CB -1.458 40.471 42.059 -0.217 0.000 0.891 212 L HN 0.108 nan 8.230 nan 0.000 0.431 213 G N -1.428 106.981 108.800 -0.652 0.000 2.459 213 G HA2 -0.258 4.024 3.960 0.537 0.000 0.217 213 G HA3 -0.258 4.024 3.960 0.537 0.000 0.217 213 G C 1.470 175.788 174.900 -0.970 0.000 1.183 213 G CA 0.629 44.972 45.100 -1.262 0.000 0.776 213 G HN 0.489 nan 8.290 nan 0.000 0.552 214 Q N -0.563 118.628 119.800 -1.015 0.000 2.297 214 Q HA 0.018 4.680 4.340 0.537 0.000 0.204 214 Q C 2.217 177.922 176.000 -0.492 0.000 0.962 214 Q CA 0.594 55.773 55.803 -1.039 0.000 0.879 214 Q CB -0.134 27.416 28.738 -1.979 0.000 0.947 214 Q HN 0.563 nan 8.270 nan 0.000 0.462 215 F N 0.041 119.890 119.950 -0.168 0.000 2.456 215 F HA 0.053 4.901 4.527 0.535 0.000 0.298 215 F C 2.210 177.929 175.800 -0.135 0.000 1.104 215 F CA 0.428 58.408 58.000 -0.033 0.000 1.435 215 F CB -0.699 38.287 39.000 -0.023 0.000 1.078 215 F HN -0.003 nan 8.300 nan 0.000 0.546 216 A N 0.660 123.423 122.820 -0.096 0.000 1.855 216 A HA -0.113 4.529 4.320 0.537 0.000 0.215 216 A C 2.296 179.828 177.584 -0.086 0.000 1.191 216 A CA 1.350 53.317 52.037 -0.116 0.000 0.613 216 A CB -1.056 17.809 19.000 -0.225 0.000 0.829 216 A HN 0.305 nan 8.150 nan 0.000 0.442 217 L N -0.721 120.423 121.223 -0.132 0.000 1.971 217 L HA -0.252 4.410 4.340 0.537 0.000 0.215 217 L C 2.886 179.741 176.870 -0.025 0.000 1.072 217 L CA 1.525 56.325 54.840 -0.067 0.000 0.758 217 L CB -0.656 41.325 42.059 -0.129 0.000 0.889 217 L HN 0.447 nan 8.230 nan 0.000 0.433 218 A N -0.522 122.306 122.820 0.014 0.000 2.235 218 A HA 0.020 4.662 4.320 0.537 0.000 0.208 218 A C 2.060 179.679 177.584 0.059 0.000 1.172 218 A CA 1.271 53.356 52.037 0.080 0.000 0.786 218 A CB -0.613 18.512 19.000 0.208 0.000 0.804 218 A HN 0.516 nan 8.150 nan 0.000 0.479 219 E N -1.466 118.740 120.200 0.009 0.000 2.472 219 E HA 0.354 5.026 4.350 0.537 0.000 0.196 219 E C 1.443 177.997 176.600 -0.077 0.000 1.033 219 E CA 0.827 57.200 56.400 -0.046 0.000 0.886 219 E CB -1.109 28.527 29.700 -0.107 0.000 0.944 219 E HN 1.735 nan 8.360 nan 0.000 0.492 220 G N 1.779 110.545 108.800 -0.057 0.000 2.321 220 G HA2 -0.348 3.934 3.960 0.537 0.000 0.287 220 G HA3 -0.348 3.934 3.960 0.537 0.000 0.287 220 G C 0.305 175.147 174.900 -0.098 0.000 1.018 220 G CA 0.853 45.922 45.100 -0.052 0.000 0.855 220 G HN 0.871 nan 8.290 nan 0.000 0.507 221 K N -0.169 120.115 120.400 -0.192 0.000 2.316 221 K HA 0.608 5.250 4.320 0.537 0.000 0.267 221 K C -0.075 176.427 176.600 -0.163 0.000 1.025 221 K CA -0.807 55.262 56.287 -0.364 0.000 0.896 221 K CB 1.631 33.545 32.500 -0.976 0.000 1.124 221 K HN 0.327 nan 8.250 nan 0.000 0.451 222 Q N 1.291 121.120 119.800 0.049 0.000 2.248 222 Q HA 0.655 5.317 4.340 0.537 0.000 0.263 222 Q C -0.374 175.728 176.000 0.170 0.000 1.007 222 Q CA -0.835 55.028 55.803 0.100 0.000 0.877 222 Q CB 2.146 30.897 28.738 0.021 0.000 1.315 222 Q HN 0.940 nan 8.270 nan 0.000 0.454 223 G N -0.598 108.189 108.800 -0.022 0.000 2.697 223 G HA2 -0.030 4.252 3.960 0.537 0.000 0.684 223 G HA3 -0.030 4.252 3.960 0.537 0.000 0.684 223 G C 0.386 175.150 174.900 -0.227 0.000 1.274 223 G CA -0.524 44.449 45.100 -0.212 0.000 0.806 223 G HN 0.734 nan 8.290 nan 0.000 0.644 224 G N -0.255 108.334 108.800 -0.352 0.000 2.516 224 G HA2 0.187 4.469 3.960 0.537 0.000 0.221 224 G HA3 0.187 4.469 3.960 0.537 0.000 0.221 224 G C 1.751 176.495 174.900 -0.259 0.000 1.107 224 G CA 2.600 47.525 45.100 -0.291 0.000 0.747 224 G HN 1.821 nan 8.290 nan 0.000 0.567 225 Q N -0.568 119.034 119.800 -0.330 0.000 2.230 225 Q HA 0.058 4.720 4.340 0.537 0.000 0.202 225 Q C 2.181 177.967 176.000 -0.356 0.000 0.963 225 Q CA 1.308 56.876 55.803 -0.392 0.000 0.866 225 Q CB -0.538 27.885 28.738 -0.525 0.000 0.931 225 Q HN 0.655 nan 8.270 nan 0.000 0.452 226 Y N -2.457 117.810 120.300 -0.055 0.000 2.396 226 Y HA 0.432 5.304 4.550 0.536 0.000 0.292 226 Y C 0.380 176.329 175.900 0.081 0.000 1.128 226 Y CA 0.052 58.154 58.100 0.005 0.000 1.194 226 Y CB 0.699 39.161 38.460 0.004 0.000 1.124 226 Y HN 0.459 nan 8.280 nan 0.000 0.543 227 Y N -0.825 119.471 120.300 -0.006 0.000 2.380 227 Y HA 0.363 5.234 4.550 0.536 0.000 0.320 227 Y C -1.630 174.155 175.900 -0.192 0.000 1.272 227 Y CA -1.500 56.542 58.100 -0.098 0.000 1.165 227 Y CB 0.628 39.039 38.460 -0.082 0.000 1.319 227 Y HN -0.152 nan 8.280 nan 0.000 0.443 228 T N 8.263 122.297 114.554 -0.866 0.000 2.779 228 T HA 0.505 5.177 4.350 0.537 0.000 0.280 228 T C -2.832 171.052 174.700 -1.360 0.000 0.987 228 T CA -1.594 59.939 62.100 -0.946 0.000 0.966 228 T CB 1.616 70.109 68.868 -0.625 0.000 0.933 228 T HN 0.315 nan 8.240 nan 0.000 0.442 229 P HA 0.177 nan 4.420 nan 0.000 0.270 229 P C 1.055 178.076 177.300 -0.466 0.000 1.223 229 P CA -0.556 61.997 63.100 -0.912 0.000 0.785 229 P CB 0.798 31.888 31.700 -1.017 0.000 0.923 230 K N 1.193 121.492 120.400 -0.167 0.000 2.089 230 K HA -0.207 4.435 4.320 0.537 0.000 0.210 230 K C 1.902 178.467 176.600 -0.058 0.000 1.048 230 K CA 2.361 58.603 56.287 -0.076 0.000 0.926 230 K CB -0.454 32.083 32.500 0.061 0.000 0.714 230 K HN 0.596 nan 8.250 nan 0.000 0.448 231 S N 1.030 116.725 115.700 -0.009 0.000 2.378 231 S HA -0.221 4.571 4.470 0.537 0.000 0.221 231 S C 1.935 176.568 174.600 0.055 0.000 1.037 231 S CA 1.508 59.759 58.200 0.085 0.000 1.069 231 S CB -0.707 62.542 63.200 0.083 0.000 1.006 231 S HN 0.173 nan 8.310 nan 0.000 0.423 232 I N 1.803 122.340 120.570 -0.056 0.000 2.163 232 I HA -0.100 4.392 4.170 0.537 0.000 0.243 232 I C 2.641 178.695 176.117 -0.105 0.000 1.085 232 I CA 0.690 61.964 61.300 -0.043 0.000 1.347 232 I CB -0.904 37.023 38.000 -0.122 0.000 1.044 232 I HN 0.208 nan 8.210 nan 0.000 0.408 233 V N 0.040 119.769 119.914 -0.308 0.000 2.594 233 V HA -0.266 4.176 4.120 0.537 0.000 0.253 233 V C 2.251 178.203 176.094 -0.237 0.000 1.069 233 V CA 2.276 64.256 62.300 -0.534 0.000 1.082 233 V CB -0.725 30.609 31.823 -0.815 0.000 0.680 233 V HN 0.509 nan 8.190 nan 0.000 0.469 234 T N -0.473 114.026 114.554 -0.092 0.000 3.009 234 T HA -0.016 4.655 4.350 0.537 0.000 0.258 234 T C 1.725 176.456 174.700 0.051 0.000 1.063 234 T CA 0.961 63.068 62.100 0.012 0.000 1.139 234 T CB -0.029 68.878 68.868 0.066 0.000 0.890 234 T HN 0.295 nan 8.240 nan 0.000 0.471 235 L N 1.622 122.883 121.223 0.064 0.000 1.961 235 L HA 0.020 4.682 4.340 0.537 0.000 0.210 235 L C 2.179 179.089 176.870 0.066 0.000 1.072 235 L CA 1.637 56.518 54.840 0.070 0.000 0.749 235 L CB -0.714 41.408 42.059 0.105 0.000 0.889 235 L HN 0.209 nan 8.230 nan 0.000 0.432 236 I N -1.253 119.375 120.570 0.098 0.000 2.087 236 I HA -0.394 4.098 4.170 0.537 0.000 0.240 236 I C 2.390 178.572 176.117 0.108 0.000 1.054 236 I CA 1.916 63.307 61.300 0.151 0.000 1.311 236 I CB -0.662 37.497 38.000 0.265 0.000 1.024 236 I HN 0.157 nan 8.210 nan 0.000 0.402 237 V N 0.532 120.476 119.914 0.050 0.000 2.287 237 V HA -0.274 4.168 4.120 0.537 0.000 0.248 237 V C 2.526 178.444 176.094 -0.294 0.000 1.053 237 V CA 1.881 64.106 62.300 -0.124 0.000 1.027 237 V CB -0.691 31.067 31.823 -0.109 0.000 0.646 237 V HN 0.419 nan 8.190 nan 0.000 0.447 238 E N -0.424 119.717 120.200 -0.097 0.000 2.118 238 E HA -0.202 4.470 4.350 0.537 0.000 0.195 238 E C 2.155 178.805 176.600 0.084 0.000 0.992 238 E CA 1.471 57.878 56.400 0.012 0.000 0.804 238 E CB -0.229 29.557 29.700 0.143 0.000 0.741 238 E HN 0.593 nan 8.360 nan 0.000 0.458 239 M N -0.233 119.431 119.600 0.106 0.000 2.349 239 M HA -0.064 4.738 4.480 0.537 0.000 0.266 239 M C 2.294 178.856 176.300 0.436 0.000 1.076 239 M CA 0.704 56.148 55.300 0.240 0.000 1.126 239 M CB -0.041 32.561 32.600 0.004 0.000 1.392 239 M HN 0.039 nan 8.290 nan 0.000 0.440 240 L N 0.022 121.416 121.223 0.285 0.000 2.095 240 L HA -0.053 4.609 4.340 0.537 0.000 0.204 240 L C 0.438 177.324 176.870 0.026 0.000 1.080 240 L CA 0.725 55.763 54.840 0.331 0.000 0.759 240 L CB 0.048 42.174 42.059 0.112 0.000 0.914 240 L HN 0.264 nan 8.230 nan 0.000 0.439 241 E N -0.240 119.712 120.200 -0.413 0.000 2.689 241 E HA -0.148 4.524 4.350 0.537 0.000 0.165 241 E C -2.262 173.764 176.600 -0.956 0.000 1.609 241 E CA -0.130 55.871 56.400 -0.665 0.000 0.674 241 E CB -0.290 29.369 29.700 -0.068 0.000 1.103 241 E HN 0.166 nan 8.360 nan 0.000 0.373 242 P HA 0.019 nan 4.420 nan 0.000 0.225 242 P C -0.205 176.770 177.300 -0.541 0.000 1.830 242 P CA 0.001 62.241 63.100 -1.433 0.000 1.051 242 P CB -0.102 31.066 31.700 -0.887 0.000 1.929 243 Y N 1.855 122.073 120.300 -0.137 0.000 2.206 243 Y HA -0.038 4.833 4.550 0.536 0.000 0.292 243 Y C 1.560 177.517 175.900 0.093 0.000 1.123 243 Y CA 1.253 59.408 58.100 0.092 0.000 1.142 243 Y CB 0.152 38.691 38.460 0.131 0.000 1.006 243 Y HN 0.205 nan 8.280 nan 0.000 0.518 244 K N -0.819 119.815 120.400 0.391 0.000 2.498 244 K HA 0.633 5.275 4.320 0.537 0.000 0.254 244 K C -0.352 176.490 176.600 0.404 0.000 0.933 244 K CA -0.352 56.118 56.287 0.305 0.000 0.806 244 K CB 2.604 35.239 32.500 0.224 0.000 1.301 244 K HN 0.191 nan 8.250 nan 0.000 0.432 245 G N 1.433 110.400 108.800 0.278 0.000 2.384 245 G HA2 -0.073 4.209 3.960 0.537 0.000 0.668 245 G HA3 -0.073 4.209 3.960 0.537 0.000 0.668 245 G C -1.561 173.499 174.900 0.266 0.000 1.280 245 G CA -1.192 44.051 45.100 0.239 0.000 0.992 245 G HN 0.617 nan 8.290 nan 0.000 0.512 246 R N -0.731 119.894 120.500 0.208 0.000 2.347 246 R HA 0.505 5.167 4.340 0.537 0.000 0.304 246 R C 0.012 176.498 176.300 0.311 0.000 1.072 246 R CA -0.356 55.909 56.100 0.275 0.000 0.980 246 R CB 1.287 31.642 30.300 0.091 0.000 0.986 246 R HN 0.399 nan 8.270 nan 0.000 0.448 247 V N 4.446 124.613 119.914 0.423 0.000 2.435 247 V HA 0.296 4.738 4.120 0.537 0.000 0.290 247 V C -1.045 175.387 176.094 0.563 0.000 1.030 247 V CA -0.724 61.851 62.300 0.457 0.000 0.881 247 V CB 1.230 33.311 31.823 0.430 0.000 0.983 247 V HN 0.588 nan 8.190 nan 0.000 0.445 248 Y N 3.542 124.014 120.300 0.286 0.000 2.421 248 Y HA 0.650 5.521 4.550 0.535 0.000 0.339 248 Y C -1.074 174.905 175.900 0.131 0.000 0.996 248 Y CA -1.401 56.833 58.100 0.224 0.000 1.046 248 Y CB 1.962 40.425 38.460 0.006 0.000 1.226 248 Y HN 0.677 nan 8.280 nan 0.000 0.445 249 D N 7.892 128.139 120.400 -0.256 0.000 2.549 249 D HA 0.370 5.332 4.640 0.537 0.000 0.251 249 D C -2.525 173.309 176.300 -0.776 0.000 1.153 249 D CA -2.339 51.291 54.000 -0.618 0.000 0.861 249 D CB 2.888 43.330 40.800 -0.596 0.000 1.207 249 D HN 0.352 nan 8.370 nan 0.000 0.543 250 P HA 0.227 nan 4.420 nan 0.000 0.253 250 P C -0.311 176.802 177.300 -0.311 0.000 1.260 250 P CA 0.072 62.891 63.100 -0.468 0.000 0.800 250 P CB 0.418 32.076 31.700 -0.071 0.000 1.162 251 A N 0.744 123.284 122.820 -0.467 0.000 3.044 251 A HA 0.357 4.999 4.320 0.537 0.000 0.289 251 A C 0.867 178.197 177.584 -0.425 0.000 1.236 251 A CA -0.402 51.332 52.037 -0.505 0.000 0.871 251 A CB -0.657 17.744 19.000 -0.998 0.000 1.424 251 A HN 0.067 nan 8.150 nan 0.000 0.564 252 M N 0.127 119.542 119.600 -0.309 0.000 2.334 252 M HA 0.439 5.241 4.480 0.537 0.000 0.266 252 M C 1.340 177.508 176.300 -0.218 0.000 1.082 252 M CA 1.544 56.677 55.300 -0.278 0.000 1.141 252 M CB -0.206 32.270 32.600 -0.206 0.000 1.380 252 M HN 1.618 nan 8.290 nan 0.000 0.440 253 G N 1.963 110.636 108.800 -0.211 0.000 2.531 253 G HA2 -0.385 3.897 3.960 0.537 0.000 0.274 253 G HA3 -0.385 3.897 3.960 0.537 0.000 0.274 253 G C 0.615 175.446 174.900 -0.114 0.000 1.159 253 G CA 1.203 46.208 45.100 -0.158 0.000 0.969 253 G HN 0.886 nan 8.290 nan 0.000 0.554 254 S N 0.829 116.501 115.700 -0.045 0.000 2.607 254 S HA 0.402 5.194 4.470 0.537 0.000 0.224 254 S C 2.122 176.728 174.600 0.010 0.000 0.969 254 S CA 1.276 59.477 58.200 0.001 0.000 0.927 254 S CB 0.087 63.331 63.200 0.074 0.000 0.772 254 S HN 2.827 nan 8.310 nan 0.000 0.533 255 G N 0.382 109.166 108.800 -0.027 0.000 2.137 255 G HA2 -0.189 4.093 3.960 0.537 0.000 0.237 255 G HA3 -0.189 4.093 3.960 0.537 0.000 0.237 255 G C 0.936 175.860 174.900 0.040 0.000 1.002 255 G CA 0.102 45.249 45.100 0.079 0.000 0.702 255 G HN 0.941 nan 8.290 nan 0.000 0.515 256 G N 0.134 108.899 108.800 -0.058 0.000 2.547 256 G HA2 -0.170 4.112 3.960 0.537 0.000 0.221 256 G HA3 -0.170 4.112 3.960 0.537 0.000 0.221 256 G C 1.464 176.225 174.900 -0.232 0.000 1.140 256 G CA 1.650 46.662 45.100 -0.146 0.000 0.760 256 G HN 0.555 nan 8.290 nan 0.000 0.583 257 F N -0.002 119.755 119.950 -0.323 0.000 2.216 257 F HA 0.065 4.913 4.527 0.536 0.000 0.300 257 F C 2.310 177.938 175.800 -0.288 0.000 1.085 257 F CA 0.863 58.632 58.000 -0.384 0.000 1.326 257 F CB -0.326 38.322 39.000 -0.586 0.000 1.027 257 F HN 0.081 nan 8.300 nan 0.000 0.497 258 F N -0.915 119.136 119.950 0.169 0.000 2.259 258 F HA -0.102 4.748 4.527 0.539 0.000 0.298 258 F C 2.260 178.124 175.800 0.106 0.000 1.088 258 F CA 0.463 58.547 58.000 0.141 0.000 1.358 258 F CB -1.462 37.640 39.000 0.169 0.000 1.040 258 F HN -0.265 nan 8.300 nan 0.000 0.505 259 V N -0.911 119.136 119.914 0.221 0.000 2.237 259 V HA -0.291 4.151 4.120 0.537 0.000 0.245 259 V C 2.572 178.742 176.094 0.127 0.000 1.046 259 V CA 2.069 64.462 62.300 0.154 0.000 1.007 259 V CB -1.165 30.727 31.823 0.115 0.000 0.638 259 V HN 0.395 nan 8.190 nan 0.000 0.445 260 S N -0.314 115.425 115.700 0.064 0.000 2.381 260 S HA -0.298 4.494 4.470 0.537 0.000 0.230 260 S C 2.263 176.936 174.600 0.121 0.000 1.052 260 S CA 2.399 60.632 58.200 0.055 0.000 1.068 260 S CB -0.440 62.721 63.200 -0.065 0.000 0.918 260 S HN 0.615 nan 8.310 nan 0.000 0.448 261 S N 0.464 116.239 115.700 0.125 0.000 2.359 261 S HA -0.147 4.645 4.470 0.537 0.000 0.224 261 S C 1.647 176.369 174.600 0.204 0.000 1.035 261 S CA 1.586 59.866 58.200 0.134 0.000 1.018 261 S CB -0.702 62.601 63.200 0.171 0.000 0.876 261 S HN 0.683 nan 8.310 nan 0.000 0.448 262 D N 0.645 121.164 120.400 0.198 0.000 2.117 262 D HA -0.066 4.896 4.640 0.537 0.000 0.197 262 D C 1.967 178.375 176.300 0.179 0.000 0.987 262 D CA 1.195 55.304 54.000 0.181 0.000 0.829 262 D CB -0.006 40.892 40.800 0.164 0.000 0.961 262 D HN 0.291 nan 8.370 nan 0.000 0.460 263 K N -0.798 119.710 120.400 0.180 0.000 2.057 263 K HA -0.097 4.545 4.320 0.537 0.000 0.206 263 K C 2.033 178.751 176.600 0.197 0.000 1.050 263 K CA 0.807 57.197 56.287 0.170 0.000 0.935 263 K CB -0.336 32.260 32.500 0.159 0.000 0.715 263 K HN 0.179 nan 8.250 nan 0.000 0.439 264 F N 2.183 122.177 119.950 0.074 0.000 2.091 264 F HA -0.296 4.552 4.527 0.535 0.000 0.299 264 F C 1.787 177.645 175.800 0.096 0.000 1.103 264 F CA 1.370 59.401 58.000 0.051 0.000 1.228 264 F CB -0.153 38.794 39.000 -0.089 0.000 0.984 264 F HN -0.128 nan 8.300 nan 0.000 0.477 265 I N 1.038 121.634 120.570 0.043 0.000 2.118 265 I HA -0.317 4.175 4.170 0.537 0.000 0.241 265 I C 2.398 178.625 176.117 0.183 0.000 1.070 265 I CA 1.758 63.110 61.300 0.087 0.000 1.327 265 I CB -1.613 36.484 38.000 0.163 0.000 1.034 265 I HN 0.333 nan 8.210 nan 0.000 0.405 266 E N 0.528 120.815 120.200 0.146 0.000 2.070 266 E HA -0.233 4.439 4.350 0.537 0.000 0.197 266 E C 2.090 178.726 176.600 0.060 0.000 1.004 266 E CA 1.428 57.901 56.400 0.122 0.000 0.805 266 E CB -0.060 29.703 29.700 0.104 0.000 0.744 266 E HN 0.447 nan 8.360 nan 0.000 0.451 267 K N -0.381 120.047 120.400 0.046 0.000 2.418 267 K HA -0.000 4.642 4.320 0.537 0.000 0.195 267 K C 1.469 177.995 176.600 -0.123 0.000 1.035 267 K CA 0.499 56.774 56.287 -0.020 0.000 1.003 267 K CB 0.187 32.692 32.500 0.008 0.000 0.793 267 K HN 0.334 nan 8.250 nan 0.000 0.494 268 H N -0.480 118.472 119.070 -0.197 0.000 2.551 268 H HA 0.188 5.066 4.556 0.536 0.000 0.271 268 H C 1.805 176.925 175.328 -0.347 0.000 0.984 268 H CA 0.245 56.165 56.048 -0.214 0.000 1.164 268 H CB 0.626 30.244 29.762 -0.240 0.000 1.437 268 H HN 0.164 nan 8.280 nan 0.000 0.550 269 A N 2.052 124.679 122.820 -0.323 0.000 1.859 269 A HA -0.264 4.378 4.320 0.537 0.000 0.217 269 A C 2.182 179.359 177.584 -0.680 0.000 1.198 269 A CA 1.733 53.286 52.037 -0.807 0.000 0.629 269 A CB -0.412 18.411 19.000 -0.295 0.000 0.830 269 A HN 0.349 nan 8.150 nan 0.000 0.446 270 N N 0.062 118.511 118.700 -0.419 0.000 2.002 270 N HA -0.175 4.887 4.740 0.537 0.000 0.199 270 N C 1.775 176.842 175.510 -0.739 0.000 1.060 270 N CA 1.939 54.730 53.050 -0.433 0.000 0.867 270 N CB -1.139 37.187 38.487 -0.269 0.000 1.069 270 N HN 0.196 nan 8.380 nan 0.000 0.430 271 V N 2.017 121.617 119.914 -0.523 0.000 2.370 271 V HA -0.229 4.213 4.120 0.537 0.000 0.252 271 V C 2.168 177.986 176.094 -0.461 0.000 1.068 271 V CA 1.609 63.636 62.300 -0.454 0.000 1.061 271 V CB -0.346 31.345 31.823 -0.221 0.000 0.656 271 V HN 0.343 nan 8.190 nan 0.000 0.455 272 K N -1.346 118.805 120.400 -0.414 0.000 2.296 272 K HA -0.035 4.607 4.320 0.537 0.000 0.200 272 K C 0.715 177.198 176.600 -0.195 0.000 1.048 272 K CA 0.533 56.665 56.287 -0.258 0.000 0.966 272 K CB -0.416 31.925 32.500 -0.264 0.000 0.754 272 K HN 0.688 nan 8.250 nan 0.000 0.466 273 H N -0.520 118.396 119.070 -0.257 0.000 2.770 273 H HA -0.199 4.679 4.556 0.536 0.000 0.309 273 H C -0.366 174.921 175.328 -0.069 0.000 1.206 273 H CA 0.837 56.794 56.048 -0.151 0.000 1.147 273 H CB -2.485 27.236 29.762 -0.068 0.000 1.422 273 H HN 0.360 nan 8.280 nan 0.000 0.420 274 Y N -1.787 118.548 120.300 0.059 0.000 2.596 274 Y HA 0.488 5.360 4.550 0.536 0.000 0.326 274 Y C 0.296 176.225 175.900 0.048 0.000 1.167 274 Y CA -2.079 56.052 58.100 0.052 0.000 1.246 274 Y CB 0.890 39.374 38.460 0.039 0.000 1.347 274 Y HN 0.197 nan 8.280 nan 0.000 0.515 275 N N 0.694 119.610 118.700 0.361 0.000 2.439 275 N HA 0.251 5.313 4.740 0.537 0.000 0.249 275 N C 0.554 176.259 175.510 0.325 0.000 1.003 275 N CA 0.397 53.595 53.050 0.246 0.000 0.942 275 N CB 1.714 40.288 38.487 0.146 0.000 1.115 275 N HN 0.983 nan 8.380 nan 0.000 0.505 276 A N 3.272 126.278 122.820 0.310 0.000 1.917 276 A HA -0.181 4.461 4.320 0.537 0.000 0.219 276 A C 2.229 179.919 177.584 0.176 0.000 1.182 276 A CA 1.959 54.184 52.037 0.315 0.000 0.633 276 A CB -0.685 18.450 19.000 0.224 0.000 0.819 276 A HN 0.721 nan 8.150 nan 0.000 0.448 277 S N -0.824 114.955 115.700 0.131 0.000 2.383 277 S HA -0.184 4.608 4.470 0.537 0.000 0.229 277 S C 1.882 176.529 174.600 0.078 0.000 1.030 277 S CA 1.683 59.939 58.200 0.093 0.000 1.002 277 S CB -0.327 62.919 63.200 0.077 0.000 0.829 277 S HN 0.615 nan 8.310 nan 0.000 0.467 278 E N -0.005 120.243 120.200 0.081 0.000 2.250 278 E HA -0.022 4.650 4.350 0.537 0.000 0.192 278 E C 2.100 178.714 176.600 0.022 0.000 0.986 278 E CA 0.407 56.840 56.400 0.055 0.000 0.849 278 E CB -0.218 29.519 29.700 0.061 0.000 0.797 278 E HN 0.489 nan 8.360 nan 0.000 0.482 279 Q N 1.722 121.520 119.800 -0.005 0.000 2.119 279 Q HA -0.088 4.574 4.340 0.537 0.000 0.201 279 Q C 1.609 177.582 176.000 -0.045 0.000 0.972 279 Q CA 1.408 57.128 55.803 -0.139 0.000 0.847 279 Q CB 0.023 28.471 28.738 -0.483 0.000 0.903 279 Q HN 0.059 nan 8.270 nan 0.000 0.433 280 K N -0.172 120.241 120.400 0.021 0.000 2.360 280 K HA -0.122 4.520 4.320 0.537 0.000 0.201 280 K C 1.747 178.376 176.600 0.049 0.000 1.046 280 K CA 1.055 57.375 56.287 0.055 0.000 0.945 280 K CB 0.021 32.566 32.500 0.076 0.000 0.750 280 K HN 0.125 nan 8.250 nan 0.000 0.464 281 K N 0.373 120.794 120.400 0.035 0.000 2.366 281 K HA -0.038 4.604 4.320 0.537 0.000 0.198 281 K C 1.518 178.141 176.600 0.039 0.000 1.044 281 K CA 0.588 56.895 56.287 0.033 0.000 0.973 281 K CB 0.286 32.803 32.500 0.028 0.000 0.767 281 K HN 0.056 nan 8.250 nan 0.000 0.475 282 Q N 0.447 120.272 119.800 0.041 0.000 2.403 282 Q HA 0.099 4.761 4.340 0.537 0.000 0.203 282 Q C 0.525 176.587 176.000 0.103 0.000 0.932 282 Q CA 0.376 56.215 55.803 0.061 0.000 0.945 282 Q CB 0.068 28.832 28.738 0.044 0.000 1.045 282 Q HN 0.452 nan 8.270 nan 0.000 0.511 283 I N -1.778 118.853 120.570 0.101 0.000 2.465 283 I HA 0.542 5.034 4.170 0.537 0.000 0.291 283 I C -0.619 175.559 176.117 0.102 0.000 1.014 283 I CA -0.929 60.453 61.300 0.137 0.000 1.093 283 I CB 2.237 40.328 38.000 0.151 0.000 1.267 283 I HN -0.214 nan 8.210 nan 0.000 0.431 284 S N 4.818 120.595 115.700 0.128 0.000 2.482 284 S HA 0.704 5.496 4.470 0.537 0.000 0.303 284 S C -0.587 174.033 174.600 0.032 0.000 1.091 284 S CA -0.763 57.453 58.200 0.027 0.000 1.057 284 S CB 1.974 65.175 63.200 0.001 0.000 1.031 284 S HN 0.550 nan 8.310 nan 0.000 0.485 285 V N 3.580 123.386 119.914 -0.179 0.000 2.350 285 V HA 0.408 4.850 4.120 0.537 0.000 0.276 285 V C -1.359 174.525 176.094 -0.349 0.000 1.028 285 V CA -0.442 61.736 62.300 -0.203 0.000 0.860 285 V CB 0.028 31.649 31.823 -0.336 0.000 0.990 285 V HN 0.902 nan 8.190 nan 0.000 0.453 286 Y N 2.863 123.137 120.300 -0.043 0.000 2.429 286 Y HA 0.845 5.720 4.550 0.541 0.000 0.342 286 Y C 0.688 176.721 175.900 0.223 0.000 1.004 286 Y CA -0.556 57.537 58.100 -0.013 0.000 1.075 286 Y CB 2.477 40.790 38.460 -0.245 0.000 1.214 286 Y HN 0.714 nan 8.280 nan 0.000 0.455 287 G N 1.187 110.278 108.800 0.486 0.000 2.660 287 G HA2 0.549 4.831 3.960 0.537 0.000 0.290 287 G HA3 0.549 4.831 3.960 0.537 0.000 0.290 287 G C -2.326 172.826 174.900 0.420 0.000 1.432 287 G CA -0.831 44.508 45.100 0.398 0.000 0.807 287 G HN 0.518 nan 8.290 nan 0.000 0.485 288 Q N -0.721 119.187 119.800 0.179 0.000 2.377 288 Q HA 0.616 5.278 4.340 0.537 0.000 0.279 288 Q C -1.898 174.124 176.000 0.037 0.000 1.049 288 Q CA -0.702 55.227 55.803 0.210 0.000 0.825 288 Q CB 2.691 31.619 28.738 0.315 0.000 1.401 288 Q HN 0.578 nan 8.270 nan 0.000 0.404 289 E N 0.675 120.955 120.200 0.133 0.000 2.343 289 E HA 0.244 4.916 4.350 0.537 0.000 0.286 289 E C -0.895 175.810 176.600 0.175 0.000 0.915 289 E CA -0.061 56.388 56.400 0.082 0.000 0.784 289 E CB 1.453 31.151 29.700 -0.003 0.000 1.251 289 E HN 0.565 nan 8.360 nan 0.000 0.407 290 S N 3.402 119.162 115.700 0.101 0.000 2.461 290 S HA 0.017 4.809 4.470 0.537 0.000 0.228 290 S C 0.809 175.454 174.600 0.076 0.000 1.005 290 S CA 0.073 58.328 58.200 0.091 0.000 0.942 290 S CB -0.204 63.053 63.200 0.094 0.000 0.776 290 S HN 0.499 nan 8.310 nan 0.000 0.514 291 N N 3.187 121.929 118.700 0.070 0.000 2.420 291 N HA 0.157 5.218 4.740 0.537 0.000 0.262 291 N C -1.780 173.797 175.510 0.112 0.000 1.144 291 N CA -1.604 51.490 53.050 0.074 0.000 0.952 291 N CB 1.391 39.905 38.487 0.044 0.000 1.081 291 N HN 0.066 nan 8.380 nan 0.000 0.480 292 P HA -0.130 nan 4.420 nan 0.000 0.215 292 P C 0.946 178.305 177.300 0.098 0.000 1.157 292 P CA 1.769 64.897 63.100 0.047 0.000 0.874 292 P CB 0.088 31.788 31.700 -0.000 0.000 0.790 293 T N -1.231 113.373 114.554 0.083 0.000 2.942 293 T HA -0.045 4.627 4.350 0.537 0.000 0.265 293 T C 1.792 176.561 174.700 0.114 0.000 1.062 293 T CA 1.660 63.789 62.100 0.048 0.000 1.139 293 T CB -1.185 67.670 68.868 -0.022 0.000 0.883 293 T HN 0.181 nan 8.240 nan 0.000 0.468 294 T N 0.612 115.254 114.554 0.147 0.000 2.746 294 T HA -0.126 4.546 4.350 0.537 0.000 0.267 294 T C 1.485 176.251 174.700 0.110 0.000 1.039 294 T CA 0.979 63.152 62.100 0.122 0.000 1.142 294 T CB -0.496 68.415 68.868 0.073 0.000 0.866 294 T HN 0.559 nan 8.240 nan 0.000 0.444 295 W N 2.342 123.620 121.300 -0.036 0.000 2.335 295 W HA -0.168 4.811 4.660 0.533 0.000 0.311 295 W C 2.161 178.672 176.519 -0.015 0.000 1.213 295 W CA 1.287 58.611 57.345 -0.036 0.000 1.274 295 W CB -0.035 29.423 29.460 -0.002 0.000 1.148 295 W HN 0.157 nan 8.180 nan 0.000 0.498 296 K N -0.145 120.489 120.400 0.391 0.000 2.097 296 K HA -0.155 4.487 4.320 0.537 0.000 0.205 296 K C 2.005 178.595 176.600 -0.017 0.000 1.050 296 K CA 1.528 57.925 56.287 0.182 0.000 0.938 296 K CB -0.694 31.866 32.500 0.100 0.000 0.718 296 K HN 0.254 nan 8.250 nan 0.000 0.442 297 L N 0.793 122.035 121.223 0.031 0.000 2.042 297 L HA -0.251 4.411 4.340 0.537 0.000 0.210 297 L C 2.617 179.510 176.870 0.038 0.000 1.076 297 L CA 1.279 56.159 54.840 0.068 0.000 0.749 297 L CB -0.585 41.539 42.059 0.109 0.000 0.893 297 L HN 0.260 nan 8.230 nan 0.000 0.432 298 A N -0.209 122.573 122.820 -0.064 0.000 1.858 298 A HA -0.183 4.459 4.320 0.537 0.000 0.216 298 A C 2.508 179.990 177.584 -0.170 0.000 1.190 298 A CA 1.772 53.738 52.037 -0.118 0.000 0.617 298 A CB -0.792 18.007 19.000 -0.335 0.000 0.827 298 A HN 0.417 nan 8.150 nan 0.000 0.443 299 A N -0.757 121.850 122.820 -0.355 0.000 1.902 299 A HA -0.142 4.500 4.320 0.537 0.000 0.217 299 A C 2.260 179.548 177.584 -0.494 0.000 1.181 299 A CA 1.924 53.552 52.037 -0.681 0.000 0.623 299 A CB -0.569 18.037 19.000 -0.656 0.000 0.818 299 A HN 0.526 nan 8.150 nan 0.000 0.443 300 M N -0.676 118.709 119.600 -0.358 0.000 2.108 300 M HA -0.216 4.586 4.480 0.537 0.000 0.261 300 M C 2.141 178.261 176.300 -0.300 0.000 1.066 300 M CA 2.025 57.089 55.300 -0.393 0.000 1.107 300 M CB -0.527 31.814 32.600 -0.432 0.000 1.356 300 M HN 0.679 nan 8.290 nan 0.000 0.406 301 N N -0.193 118.373 118.700 -0.224 0.000 2.084 301 N HA -0.175 4.887 4.740 0.537 0.000 0.190 301 N C 1.694 177.097 175.510 -0.179 0.000 1.030 301 N CA 1.167 54.093 53.050 -0.207 0.000 0.849 301 N CB 0.162 38.723 38.487 0.125 0.000 1.012 301 N HN 0.211 nan 8.380 nan 0.000 0.423 302 M N 0.536 120.021 119.600 -0.191 0.000 2.159 302 M HA -0.100 4.702 4.480 0.537 0.000 0.263 302 M C 2.136 178.401 176.300 -0.059 0.000 1.063 302 M CA 0.780 55.989 55.300 -0.151 0.000 1.110 302 M CB -0.996 31.375 32.600 -0.383 0.000 1.374 302 M HN 0.081 nan 8.290 nan 0.000 0.411 303 V N 0.675 120.556 119.914 -0.056 0.000 2.237 303 V HA -0.268 4.174 4.120 0.537 0.000 0.245 303 V C 2.435 178.450 176.094 -0.130 0.000 1.046 303 V CA 1.745 64.118 62.300 0.122 0.000 1.007 303 V CB -0.613 31.378 31.823 0.280 0.000 0.638 303 V HN 0.329 nan 8.190 nan 0.000 0.445 304 I N -0.377 119.926 120.570 -0.445 0.000 2.185 304 I HA -0.275 4.217 4.170 0.537 0.000 0.246 304 I C 2.520 178.342 176.117 -0.490 0.000 1.088 304 I CA 1.494 62.222 61.300 -0.952 0.000 1.347 304 I CB -0.337 37.193 38.000 -0.784 0.000 1.041 304 I HN 0.215 nan 8.210 nan 0.000 0.415 305 R N 0.879 121.259 120.500 -0.200 0.000 2.313 305 R HA 0.086 4.748 4.340 0.537 0.000 0.199 305 R C 1.285 177.605 176.300 0.034 0.000 0.958 305 R CA 0.756 56.835 56.100 -0.036 0.000 1.047 305 R CB -0.624 29.691 30.300 0.025 0.000 0.955 305 R HN 0.504 nan 8.270 nan 0.000 0.481 306 G N 1.934 110.762 108.800 0.047 0.000 2.305 306 G HA2 -0.275 4.007 3.960 0.537 0.000 0.287 306 G HA3 -0.275 4.007 3.960 0.537 0.000 0.287 306 G C 0.082 175.046 174.900 0.107 0.000 1.036 306 G CA 0.245 45.415 45.100 0.117 0.000 0.887 306 G HN 0.303 nan 8.290 nan 0.000 0.505 307 I N 0.696 121.332 120.570 0.111 0.000 2.359 307 I HA 0.275 4.767 4.170 0.537 0.000 0.294 307 I C -0.310 175.888 176.117 0.135 0.000 0.987 307 I CA -1.080 60.281 61.300 0.101 0.000 1.225 307 I CB 1.199 39.255 38.000 0.094 0.000 1.366 307 I HN -0.046 nan 8.210 nan 0.000 0.466 308 D N 6.852 127.285 120.400 0.056 0.000 2.382 308 D HA 0.345 5.307 4.640 0.537 0.000 0.245 308 D C -0.641 175.596 176.300 -0.105 0.000 1.120 308 D CA 0.392 54.369 54.000 -0.038 0.000 0.890 308 D CB 0.777 41.521 40.800 -0.094 0.000 1.201 308 D HN 0.307 nan 8.370 nan 0.000 0.433 309 F N -0.737 118.984 119.950 -0.383 0.000 2.591 309 F HA 0.476 5.321 4.527 0.530 0.000 0.309 309 F C -0.989 174.440 175.800 -0.618 0.000 1.098 309 F CA -1.224 56.373 58.000 -0.672 0.000 0.937 309 F CB 1.522 39.828 39.000 -1.158 0.000 1.250 309 F HN -0.009 nan 8.300 nan 0.000 0.447 310 N N 2.895 121.307 118.700 -0.480 0.000 2.443 310 N HA 0.387 5.449 4.740 0.537 0.000 0.269 310 N C -1.414 174.248 175.510 0.252 0.000 0.985 310 N CA -0.893 52.035 53.050 -0.203 0.000 0.921 310 N CB 0.779 39.155 38.487 -0.185 0.000 1.195 310 N HN 0.626 nan 8.380 nan 0.000 0.492 311 F N 1.623 121.757 119.950 0.307 0.000 2.735 311 F HA 0.457 5.308 4.527 0.541 0.000 0.304 311 F C 1.427 177.548 175.800 0.534 0.000 1.119 311 F CA -0.358 57.865 58.000 0.372 0.000 1.280 311 F CB -0.213 38.792 39.000 0.009 0.000 0.994 311 F HN 0.639 nan 8.300 nan 0.000 0.520 312 G N 1.031 110.142 108.800 0.518 0.000 2.855 312 G HA2 -0.336 3.946 3.960 0.537 0.000 0.352 312 G HA3 -0.336 3.946 3.960 0.537 0.000 0.352 312 G C 0.998 176.061 174.900 0.271 0.000 1.415 312 G CA 0.024 45.256 45.100 0.220 0.000 0.871 312 G HN 0.353 nan 8.290 nan 0.000 0.543 313 K N 0.377 120.840 120.400 0.106 0.000 2.211 313 K HA -0.095 4.547 4.320 0.537 0.000 0.204 313 K C 0.989 177.579 176.600 -0.017 0.000 1.047 313 K CA 2.155 58.471 56.287 0.047 0.000 0.935 313 K CB -0.320 32.177 32.500 -0.004 0.000 0.728 313 K HN 0.988 nan 8.250 nan 0.000 0.452 314 K N -0.315 120.056 120.400 -0.049 0.000 2.818 314 K HA 0.035 4.677 4.320 0.537 0.000 0.287 314 K C -1.546 174.835 176.600 -0.365 0.000 1.061 314 K CA -0.907 55.146 56.287 -0.391 0.000 0.858 314 K CB -0.221 32.117 32.500 -0.270 0.000 1.456 314 K HN 0.075 nan 8.250 nan 0.000 0.364 315 N N 1.197 119.444 118.700 -0.755 0.000 2.412 315 N HA 0.317 5.379 4.740 0.537 0.000 0.254 315 N C -0.771 174.692 175.510 -0.077 0.000 1.232 315 N CA 0.446 53.332 53.050 -0.274 0.000 0.880 315 N CB 1.090 39.440 38.487 -0.228 0.000 1.076 315 N HN 0.810 nan 8.380 nan 0.000 0.458 316 A N 1.452 124.298 122.820 0.044 0.000 2.590 316 A HA 0.221 4.863 4.320 0.537 0.000 0.296 316 A C -1.376 176.254 177.584 0.077 0.000 1.050 316 A CA -0.914 51.148 52.037 0.041 0.000 0.697 316 A CB 0.774 19.790 19.000 0.027 0.000 1.277 316 A HN 0.766 nan 8.150 nan 0.000 0.411 317 D N 1.027 121.470 120.400 0.073 0.000 2.455 317 D HA 0.342 5.304 4.640 0.537 0.000 0.241 317 D C 1.204 177.527 176.300 0.039 0.000 1.138 317 D CA 1.196 55.246 54.000 0.083 0.000 0.877 317 D CB 0.951 41.827 40.800 0.127 0.000 1.187 317 D HN 0.311 nan 8.370 nan 0.000 0.451 318 S N 2.286 117.939 115.700 -0.079 0.000 2.371 318 S HA -0.088 4.704 4.470 0.537 0.000 0.224 318 S C 1.526 176.009 174.600 -0.196 0.000 1.029 318 S CA 0.492 58.581 58.200 -0.185 0.000 0.978 318 S CB -0.301 62.667 63.200 -0.386 0.000 0.833 318 S HN 0.537 nan 8.310 nan 0.000 0.466 319 F N 1.440 121.384 119.950 -0.010 0.000 2.134 319 F HA 0.065 4.915 4.527 0.538 0.000 0.299 319 F C 1.943 177.795 175.800 0.087 0.000 1.097 319 F CA 0.635 58.678 58.000 0.072 0.000 1.264 319 F CB -0.617 38.494 39.000 0.185 0.000 1.001 319 F HN 0.135 nan 8.300 nan 0.000 0.479 320 L N -1.225 120.137 121.223 0.232 0.000 2.354 320 L HA 0.063 4.725 4.340 0.537 0.000 0.212 320 L C -0.164 176.744 176.870 0.063 0.000 1.091 320 L CA 0.835 55.741 54.840 0.109 0.000 0.828 320 L CB 0.047 42.138 42.059 0.054 0.000 0.973 320 L HN 0.000 nan 8.230 nan 0.000 0.461 321 D N -0.008 120.438 120.400 0.078 0.000 2.714 321 D HA 0.051 5.013 4.640 0.537 0.000 0.264 321 D C -0.972 175.387 176.300 0.100 0.000 1.231 321 D CA -0.157 53.883 54.000 0.065 0.000 0.802 321 D CB 0.997 41.820 40.800 0.039 0.000 1.319 321 D HN -0.056 nan 8.370 nan 0.000 0.528 322 D N 1.639 122.126 120.400 0.145 0.000 2.363 322 D HA -0.036 4.926 4.640 0.537 0.000 0.263 322 D C 1.231 177.628 176.300 0.162 0.000 1.258 322 D CA 0.305 54.444 54.000 0.231 0.000 0.907 322 D CB 1.095 42.114 40.800 0.366 0.000 1.107 322 D HN 0.079 nan 8.370 nan 0.000 0.495 323 Q N 2.298 122.174 119.800 0.127 0.000 2.369 323 Q HA -0.067 4.595 4.340 0.537 0.000 0.206 323 Q C 0.086 175.912 176.000 -0.290 0.000 0.963 323 Q CA 0.951 56.710 55.803 -0.072 0.000 0.894 323 Q CB 0.193 28.873 28.738 -0.097 0.000 0.965 323 Q HN 0.614 nan 8.270 nan 0.000 0.475 324 H N -0.211 118.930 119.070 0.119 0.000 2.386 324 H HA 0.178 5.055 4.556 0.535 0.000 0.232 324 H C -1.650 173.690 175.328 0.019 0.000 1.416 324 H CA -1.525 54.524 56.048 0.002 0.000 1.285 324 H CB 0.989 30.645 29.762 -0.176 0.000 1.625 324 H HN 0.074 nan 8.280 nan 0.000 0.521 325 P HA -0.102 nan 4.420 nan 0.000 0.222 325 P C 0.840 178.254 177.300 0.191 0.000 1.147 325 P CA 1.219 64.463 63.100 0.241 0.000 0.790 325 P CB 0.614 32.397 31.700 0.138 0.000 0.780 326 D N -1.531 118.929 120.400 0.099 0.000 2.479 326 D HA 0.093 5.055 4.640 0.537 0.000 0.218 326 D C 0.097 176.361 176.300 -0.062 0.000 1.177 326 D CA -0.485 53.516 54.000 0.001 0.000 0.830 326 D CB -0.331 40.462 40.800 -0.011 0.000 1.014 326 D HN -0.081 nan 8.370 nan 0.000 0.503 327 L N 1.473 122.641 121.223 -0.090 0.000 2.462 327 L HA 0.315 4.977 4.340 0.537 0.000 0.272 327 L C -0.296 176.444 176.870 -0.217 0.000 1.166 327 L CA 0.538 55.185 54.840 -0.321 0.000 0.880 327 L CB 0.344 41.972 42.059 -0.718 0.000 1.142 327 L HN -0.116 nan 8.230 nan 0.000 0.473 328 R N 4.987 125.328 120.500 -0.266 0.000 2.363 328 R HA 0.602 5.263 4.340 0.537 0.000 0.297 328 R C -0.606 175.550 176.300 -0.240 0.000 1.208 328 R CA -0.442 55.526 56.100 -0.221 0.000 1.121 328 R CB 1.142 31.331 30.300 -0.185 0.000 1.124 328 R HN 0.812 nan 8.270 nan 0.000 0.561 329 A N 1.362 124.036 122.820 -0.244 0.000 2.293 329 A HA 0.222 4.864 4.320 0.537 0.000 0.302 329 A C 0.354 177.843 177.584 -0.159 0.000 1.119 329 A CA -0.605 51.311 52.037 -0.201 0.000 0.823 329 A CB 0.583 19.495 19.000 -0.147 0.000 1.097 329 A HN 0.628 nan 8.150 nan 0.000 0.491 330 D N -0.051 120.239 120.400 -0.183 0.000 2.183 330 D HA 0.053 5.015 4.640 0.537 0.000 0.205 330 D C -0.558 175.299 176.300 -0.739 0.000 0.962 330 D CA 1.559 55.282 54.000 -0.462 0.000 0.849 330 D CB 0.053 40.546 40.800 -0.513 0.000 0.978 330 D HN 0.470 nan 8.370 nan 0.000 0.488 331 F N 0.588 120.565 119.950 0.046 0.000 2.493 331 F HA 0.366 5.214 4.527 0.536 0.000 0.329 331 F C -0.159 175.653 175.800 0.020 0.000 1.126 331 F CA -1.007 57.007 58.000 0.023 0.000 0.937 331 F CB 2.099 41.115 39.000 0.027 0.000 1.146 331 F HN -0.419 nan 8.300 nan 0.000 0.442 332 V N 5.135 125.107 119.914 0.096 0.000 2.444 332 V HA 0.620 5.062 4.120 0.537 0.000 0.294 332 V C -0.338 175.655 176.094 -0.169 0.000 1.022 332 V CA -0.698 61.610 62.300 0.013 0.000 0.850 332 V CB 1.515 33.374 31.823 0.059 0.000 0.992 332 V HN 0.772 nan 8.190 nan 0.000 0.426 333 M N 3.010 122.412 119.600 -0.329 0.000 2.267 333 M HA 0.857 5.659 4.480 0.537 0.000 0.289 333 M C -0.880 174.840 176.300 -0.966 0.000 1.043 333 M CA -0.314 54.620 55.300 -0.610 0.000 0.928 333 M CB 2.446 34.678 32.600 -0.614 0.000 1.613 333 M HN 0.429 nan 8.290 nan 0.000 0.450 334 T N 1.387 115.396 114.554 -0.909 0.000 2.840 334 T HA 0.462 5.134 4.350 0.537 0.000 0.317 334 T C -1.877 172.509 174.700 -0.524 0.000 1.401 334 T CA -0.581 61.005 62.100 -0.856 0.000 1.028 334 T CB 1.894 70.381 68.868 -0.635 0.000 1.317 334 T HN 0.825 nan 8.240 nan 0.000 0.495 335 N N 3.247 121.742 118.700 -0.341 0.000 2.804 335 N HA 0.447 5.509 4.740 0.537 0.000 0.251 335 N C -2.707 172.599 175.510 -0.340 0.000 1.250 335 N CA -1.731 51.216 53.050 -0.171 0.000 0.820 335 N CB 1.340 39.817 38.487 -0.017 0.000 1.156 335 N HN 0.279 nan 8.380 nan 0.000 0.512 336 P HA 0.469 nan 4.420 nan 0.000 0.281 336 P C -2.851 174.216 177.300 -0.389 0.000 1.281 336 P CA -1.678 61.015 63.100 -0.677 0.000 0.811 336 P CB 0.144 31.042 31.700 -1.335 0.000 1.154 337 P HA 0.124 nan 4.420 nan 0.000 0.267 337 P C -0.241 177.137 177.300 0.130 0.000 1.209 337 P CA 0.408 63.440 63.100 -0.114 0.000 0.763 337 P CB -0.198 31.500 31.700 -0.003 0.000 0.816 338 F N 1.875 121.804 119.950 -0.035 0.000 2.490 338 F HA 0.037 4.886 4.527 0.537 0.000 0.336 338 F C 1.419 177.242 175.800 0.038 0.000 1.178 338 F CA -0.544 57.450 58.000 -0.011 0.000 1.301 338 F CB -0.720 38.270 39.000 -0.016 0.000 1.175 338 F HN 0.382 nan 8.300 nan 0.000 0.593 339 N N 1.304 120.138 118.700 0.224 0.000 2.684 339 N HA -0.280 4.782 4.740 0.537 0.000 0.284 339 N C -0.405 175.209 175.510 0.173 0.000 1.067 339 N CA 0.521 53.661 53.050 0.151 0.000 0.791 339 N CB -0.823 37.740 38.487 0.128 0.000 0.934 339 N HN 0.596 nan 8.380 nan 0.000 0.566 340 M N 1.092 120.803 119.600 0.184 0.000 2.120 340 M HA 0.110 4.912 4.480 0.537 0.000 0.354 340 M C 0.545 177.014 176.300 0.283 0.000 1.287 340 M CA 0.099 55.535 55.300 0.227 0.000 1.103 340 M CB 0.664 33.422 32.600 0.264 0.000 1.623 340 M HN 0.072 nan 8.290 nan 0.000 0.471 341 K N 2.342 122.894 120.400 0.253 0.000 2.132 341 K HA 0.355 4.997 4.320 0.537 0.000 0.241 341 K C -0.211 176.533 176.600 0.240 0.000 1.000 341 K CA -0.774 55.657 56.287 0.240 0.000 0.911 341 K CB 0.881 33.461 32.500 0.134 0.000 1.093 341 K HN 0.698 nan 8.250 nan 0.000 0.460 342 D N -0.525 119.952 120.400 0.129 0.000 3.099 342 D HA -0.164 4.798 4.640 0.537 0.000 0.213 342 D C 0.527 176.867 176.300 0.067 0.000 1.121 342 D CA 1.033 55.065 54.000 0.054 0.000 0.951 342 D CB -1.265 39.593 40.800 0.096 0.000 1.102 342 D HN 0.860 nan 8.370 nan 0.000 0.423 343 W N -0.071 121.226 121.300 -0.006 0.000 2.683 343 W HA 0.148 5.130 4.660 0.537 0.000 0.267 343 W C 0.904 177.393 176.519 -0.050 0.000 1.243 343 W CA -0.353 57.003 57.345 0.018 0.000 1.380 343 W CB -0.717 28.733 29.460 -0.016 0.000 1.063 343 W HN 0.076 nan 8.180 nan 0.000 0.599 344 W N 4.159 124.634 121.300 -1.376 0.000 2.158 344 W HA 0.224 5.206 4.660 0.537 0.000 0.339 344 W C -0.807 175.189 176.519 -0.872 0.000 1.294 344 W CA 0.927 57.456 57.345 -1.359 0.000 1.231 344 W CB 0.309 28.937 29.460 -1.387 0.000 1.143 344 W HN -0.089 nan 8.180 nan 0.000 0.571 345 H N 3.664 122.040 119.070 -1.156 0.000 2.996 345 H HA 0.022 4.900 4.556 0.537 0.000 0.368 345 H C 1.115 175.803 175.328 -1.068 0.000 1.185 345 H CA -0.636 54.938 56.048 -0.791 0.000 1.160 345 H CB 2.007 31.524 29.762 -0.407 0.000 1.820 345 H HN 0.404 nan 8.280 nan 0.000 0.547 346 E N 1.250 121.184 120.200 -0.444 0.000 2.136 346 E HA -0.176 4.496 4.350 0.537 0.000 0.202 346 E C 1.140 177.553 176.600 -0.310 0.000 1.019 346 E CA 1.159 57.389 56.400 -0.283 0.000 0.819 346 E CB 0.123 29.768 29.700 -0.092 0.000 0.739 346 E HN 0.309 nan 8.360 nan 0.000 0.458 347 K N 0.434 120.677 120.400 -0.262 0.000 2.616 347 K HA 0.029 4.671 4.320 0.537 0.000 0.192 347 K C 1.852 178.321 176.600 -0.219 0.000 1.031 347 K CA 0.254 56.428 56.287 -0.190 0.000 1.004 347 K CB -0.315 32.103 32.500 -0.137 0.000 0.810 347 K HN 0.228 nan 8.250 nan 0.000 0.497 348 L N -0.479 120.493 121.223 -0.418 0.000 2.470 348 L HA 0.211 4.873 4.340 0.537 0.000 0.219 348 L C 0.671 177.565 176.870 0.039 0.000 1.071 348 L CA -0.151 54.521 54.840 -0.280 0.000 0.850 348 L CB -0.168 41.610 42.059 -0.469 0.000 1.040 348 L HN -0.091 nan 8.230 nan 0.000 0.475 349 A N 0.820 123.637 122.820 -0.005 0.000 2.598 349 A HA -0.083 4.559 4.320 0.537 0.000 0.239 349 A C 0.402 178.123 177.584 0.228 0.000 1.032 349 A CA 0.625 52.887 52.037 0.375 0.000 0.760 349 A CB -0.258 18.915 19.000 0.289 0.000 0.946 349 A HN 0.603 nan 8.150 nan 0.000 0.512 350 D N 0.141 120.715 120.400 0.289 0.000 3.041 350 D HA -0.133 4.829 4.640 0.537 0.000 0.220 350 D C -0.103 176.179 176.300 -0.031 0.000 1.157 350 D CA 1.567 55.639 54.000 0.121 0.000 0.876 350 D CB -1.386 39.458 40.800 0.073 0.000 1.107 350 D HN 0.830 nan 8.370 nan 0.000 0.422 351 D N 0.495 120.808 120.400 -0.145 0.000 2.425 351 D HA 0.049 5.011 4.640 0.537 0.000 0.247 351 D C -1.128 174.813 176.300 -0.598 0.000 1.147 351 D CA -1.329 52.375 54.000 -0.493 0.000 0.879 351 D CB 1.333 41.598 40.800 -0.890 0.000 1.179 351 D HN -0.034 nan 8.370 nan 0.000 0.456 352 P HA -0.124 nan 4.420 nan 0.000 0.218 352 P C 1.117 178.049 177.300 -0.614 0.000 1.146 352 P CA 1.003 63.840 63.100 -0.439 0.000 0.813 352 P CB 0.163 31.639 31.700 -0.374 0.000 0.778 353 R N -1.394 118.470 120.500 -1.059 0.000 2.200 353 R HA -0.117 4.545 4.340 0.537 0.000 0.234 353 R C 1.617 177.772 176.300 -0.242 0.000 1.127 353 R CA 1.308 56.870 56.100 -0.896 0.000 0.989 353 R CB -0.601 29.024 30.300 -1.125 0.000 0.869 353 R HN 0.430 nan 8.270 nan 0.000 0.459 354 W N -0.569 120.709 121.300 -0.037 0.000 3.353 354 W HA 0.161 5.143 4.660 0.537 0.000 0.304 354 W C -0.011 176.514 176.519 0.010 0.000 1.273 354 W CA -0.640 56.716 57.345 0.018 0.000 1.773 354 W CB 0.533 30.025 29.460 0.054 0.000 1.095 354 W HN -0.245 nan 8.180 nan 0.000 0.676 355 T N 3.040 117.671 114.554 0.128 0.000 2.842 355 T HA 0.267 4.939 4.350 0.537 0.000 0.308 355 T C 0.158 174.911 174.700 0.088 0.000 1.041 355 T CA -0.560 61.595 62.100 0.091 0.000 0.964 355 T CB 0.869 69.765 68.868 0.046 0.000 0.972 355 T HN -0.254 nan 8.240 nan 0.000 0.460 356 I N 3.040 123.667 120.570 0.095 0.000 2.598 356 I HA 0.179 4.671 4.170 0.537 0.000 0.284 356 I C 0.994 177.153 176.117 0.069 0.000 1.140 356 I CA -0.030 61.323 61.300 0.089 0.000 1.420 356 I CB -0.717 37.332 38.000 0.082 0.000 1.387 356 I HN 0.763 nan 8.210 nan 0.000 0.553 357 N N 4.684 123.424 118.700 0.067 0.000 2.706 357 N HA 0.535 5.597 4.740 0.537 0.000 0.240 357 N C -0.082 175.453 175.510 0.042 0.000 1.039 357 N CA -0.645 52.434 53.050 0.048 0.000 0.888 357 N CB 1.049 39.561 38.487 0.042 0.000 1.128 357 N HN 0.721 nan 8.380 nan 0.000 0.512 358 T N -1.940 112.639 114.554 0.042 0.000 2.893 358 T HA 0.454 5.126 4.350 0.537 0.000 0.293 358 T C -0.130 174.591 174.700 0.036 0.000 1.027 358 T CA -0.863 61.262 62.100 0.041 0.000 0.988 358 T CB 1.232 70.132 68.868 0.053 0.000 1.043 358 T HN 0.373 nan 8.240 nan 0.000 0.461 363 R N 1.385 121.909 120.500 0.039 0.000 2.480 363 R HA 0.778 5.440 4.340 0.537 0.000 0.306 363 R C -0.931 175.399 176.300 0.049 0.000 0.958 363 R CA -0.810 55.312 56.100 0.036 0.000 0.861 363 R CB 1.102 31.422 30.300 0.032 0.000 1.171 363 R HN 0.691 nan 8.270 nan 0.000 0.445 364 I N 5.710 126.307 120.570 0.045 0.000 2.355 364 I HA 0.317 4.809 4.170 0.537 0.000 0.288 364 I C -0.492 175.660 176.117 0.058 0.000 0.999 364 I CA -0.551 60.788 61.300 0.066 0.000 1.163 364 I CB 1.161 39.196 38.000 0.058 0.000 1.316 364 I HN 0.346 nan 8.210 nan 0.000 0.454 365 L N 5.696 126.974 121.223 0.091 0.000 2.309 365 L HA 0.426 5.088 4.340 0.537 0.000 0.282 365 L C 0.140 177.023 176.870 0.022 0.000 1.036 365 L CA -0.646 54.218 54.840 0.040 0.000 0.806 365 L CB 1.877 43.963 42.059 0.046 0.000 1.220 365 L HN 0.540 nan 8.230 nan 0.000 0.429 366 T N 3.228 117.742 114.554 -0.068 0.000 2.752 366 T HA 0.226 4.898 4.350 0.537 0.000 0.295 366 T C -2.331 172.210 174.700 -0.265 0.000 0.923 366 T CA -1.056 60.957 62.100 -0.145 0.000 1.112 366 T CB 0.362 69.138 68.868 -0.154 0.000 0.884 366 T HN 0.322 nan 8.240 nan 0.000 0.525 367 P HA 0.286 nan 4.420 nan 0.000 0.282 367 P C -2.690 174.298 177.300 -0.521 0.000 1.249 367 P CA -2.393 60.336 63.100 -0.619 0.000 0.806 367 P CB 0.034 30.976 31.700 -1.262 0.000 0.984 368 P HA 0.020 nan 4.420 nan 0.000 0.268 368 P C 1.022 178.289 177.300 -0.055 0.000 1.485 368 P CA 0.152 63.142 63.100 -0.183 0.000 1.102 368 P CB -0.449 31.206 31.700 -0.074 0.000 1.501 369 T N -0.524 113.801 114.554 -0.382 0.000 2.995 369 T HA -0.025 4.647 4.350 0.537 0.000 0.269 369 T C 1.697 176.252 174.700 -0.242 0.000 1.091 369 T CA 1.183 62.908 62.100 -0.624 0.000 1.128 369 T CB -0.531 67.652 68.868 -1.141 0.000 0.891 369 T HN 0.302 nan 8.240 nan 0.000 0.492 370 G N 0.646 109.400 108.800 -0.078 0.000 3.189 370 G HA2 0.259 4.541 3.960 0.537 0.000 0.225 370 G HA3 0.259 4.541 3.960 0.537 0.000 0.225 370 G C 0.082 175.065 174.900 0.139 0.000 1.159 370 G CA -0.480 44.630 45.100 0.016 0.000 0.763 370 G HN 0.516 nan 8.290 nan 0.000 0.549 371 N N -0.582 118.262 118.700 0.241 0.000 2.648 371 N HA 0.283 5.345 4.740 0.537 0.000 0.272 371 N C 0.519 176.011 175.510 -0.031 0.000 1.118 371 N CA 0.023 53.162 53.050 0.149 0.000 0.973 371 N CB 1.360 39.897 38.487 0.083 0.000 1.565 371 N HN -0.092 nan 8.380 nan 0.000 0.542 372 A N 3.032 125.654 122.820 -0.330 0.000 2.209 372 A HA -0.035 4.607 4.320 0.537 0.000 0.212 372 A C 1.522 178.883 177.584 -0.372 0.000 1.158 372 A CA 0.633 52.095 52.037 -0.959 0.000 0.742 372 A CB -0.283 18.089 19.000 -1.046 0.000 0.790 372 A HN 0.717 nan 8.150 nan 0.000 0.472 373 N N 0.251 118.888 118.700 -0.105 0.000 2.037 373 N HA -0.206 4.856 4.740 0.537 0.000 0.196 373 N C 1.098 176.443 175.510 -0.274 0.000 1.034 373 N CA 1.798 54.778 53.050 -0.117 0.000 0.861 373 N CB -0.675 37.671 38.487 -0.235 0.000 1.039 373 N HN 0.563 nan 8.380 nan 0.000 0.427 374 F N 0.839 120.660 119.950 -0.214 0.000 2.456 374 F HA 0.142 4.992 4.527 0.537 0.000 0.298 374 F C 2.225 177.923 175.800 -0.170 0.000 1.104 374 F CA 0.474 58.343 58.000 -0.220 0.000 1.435 374 F CB -0.324 38.545 39.000 -0.218 0.000 1.078 374 F HN 0.025 nan 8.300 nan 0.000 0.546 375 A N -0.245 122.445 122.820 -0.217 0.000 1.858 375 A HA -0.193 4.449 4.320 0.537 0.000 0.216 375 A C 1.983 179.637 177.584 0.118 0.000 1.190 375 A CA 1.392 53.231 52.037 -0.331 0.000 0.617 375 A CB -1.391 16.799 19.000 -1.349 0.000 0.827 375 A HN 0.517 nan 8.150 nan 0.000 0.443 376 W N -0.540 120.839 121.300 0.132 0.000 2.289 376 W HA -0.334 4.648 4.660 0.537 0.000 0.331 376 W C 2.617 179.212 176.519 0.126 0.000 1.283 376 W CA 1.817 59.247 57.345 0.142 0.000 1.252 376 W CB -0.530 28.902 29.460 -0.046 0.000 1.153 376 W HN 0.373 nan 8.180 nan 0.000 0.467 377 M N 0.089 119.821 119.600 0.221 0.000 2.151 377 M HA -0.333 4.469 4.480 0.537 0.000 0.256 377 M C 2.052 178.481 176.300 0.215 0.000 1.072 377 M CA 2.139 57.490 55.300 0.084 0.000 1.090 377 M CB -0.749 31.772 32.600 -0.132 0.000 1.294 377 M HN 0.090 nan 8.290 nan 0.000 0.415 378 L N -1.288 120.102 121.223 0.278 0.000 2.079 378 L HA -0.269 4.393 4.340 0.537 0.000 0.210 378 L C 2.553 179.642 176.870 0.365 0.000 1.081 378 L CA 1.885 56.927 54.840 0.337 0.000 0.752 378 L CB -1.107 41.226 42.059 0.457 0.000 0.896 378 L HN 0.530 nan 8.230 nan 0.000 0.433 379 H N 0.099 119.391 119.070 0.371 0.000 2.321 379 H HA -0.172 4.706 4.556 0.536 0.000 0.300 379 H C 2.333 177.910 175.328 0.415 0.000 1.087 379 H CA 1.861 58.131 56.048 0.369 0.000 1.319 379 H CB -0.012 30.000 29.762 0.416 0.000 1.379 379 H HN 0.119 nan 8.280 nan 0.000 0.501 380 M N -0.428 119.421 119.600 0.415 0.000 2.073 380 M HA -0.155 4.647 4.480 0.537 0.000 0.258 380 M C 2.273 178.676 176.300 0.171 0.000 1.070 380 M CA 1.495 56.971 55.300 0.294 0.000 1.103 380 M CB -0.356 32.371 32.600 0.211 0.000 1.321 380 M HN 0.316 nan 8.290 nan 0.000 0.405 381 L N -0.315 121.001 121.223 0.155 0.000 2.012 381 L HA -0.236 4.426 4.340 0.537 0.000 0.210 381 L C 2.458 179.379 176.870 0.085 0.000 1.073 381 L CA 1.992 56.899 54.840 0.112 0.000 0.748 381 L CB -1.127 41.015 42.059 0.138 0.000 0.891 381 L HN 0.307 nan 8.230 nan 0.000 0.431 382 Y N -0.434 119.823 120.300 -0.071 0.000 2.193 382 Y HA -0.264 4.608 4.550 0.536 0.000 0.285 382 Y C 2.015 177.742 175.900 -0.287 0.000 1.166 382 Y CA 1.969 59.950 58.100 -0.199 0.000 1.181 382 Y CB -0.321 37.966 38.460 -0.289 0.000 0.976 382 Y HN 0.339 nan 8.280 nan 0.000 0.520 383 H N -0.018 118.951 119.070 -0.168 0.000 2.568 383 H HA 0.227 5.106 4.556 0.538 0.000 0.302 383 H C -0.784 174.417 175.328 -0.211 0.000 1.065 383 H CA -0.047 55.819 56.048 -0.304 0.000 1.140 383 H CB -0.246 29.324 29.762 -0.320 0.000 1.474 383 H HN 0.144 nan 8.280 nan 0.000 0.545 384 L N 1.125 122.307 121.223 -0.069 0.000 2.298 384 L HA 0.508 5.170 4.340 0.537 0.000 0.284 384 L C 0.205 177.016 176.870 -0.098 0.000 1.013 384 L CA -0.709 54.095 54.840 -0.059 0.000 0.824 384 L CB 0.870 42.919 42.059 -0.017 0.000 1.221 384 L HN 0.097 nan 8.230 nan 0.000 0.418 385 A N 6.430 129.179 122.820 -0.119 0.000 2.567 385 A HA 0.253 4.895 4.320 0.537 0.000 0.236 385 A C -1.637 175.896 177.584 -0.084 0.000 1.088 385 A CA -0.203 51.765 52.037 -0.116 0.000 0.776 385 A CB -0.568 18.352 19.000 -0.133 0.000 1.033 385 A HN 0.787 nan 8.150 nan 0.000 0.513 386 P HA -0.026 nan 4.420 nan 0.000 0.229 386 P C 1.098 178.378 177.300 -0.034 0.000 1.160 386 P CA 1.692 64.767 63.100 -0.042 0.000 0.777 386 P CB 0.033 31.711 31.700 -0.036 0.000 0.814 387 T N -4.446 110.075 114.554 -0.055 0.000 3.163 387 T HA 0.331 5.003 4.350 0.537 0.000 0.252 387 T C 0.967 175.616 174.700 -0.084 0.000 1.056 387 T CA -0.371 61.697 62.100 -0.053 0.000 0.947 387 T CB -0.561 68.270 68.868 -0.062 0.000 1.016 387 T HN -0.049 nan 8.240 nan 0.000 0.554 388 G N 0.402 109.144 108.800 -0.096 0.000 2.562 388 G HA2 0.526 4.808 3.960 0.537 0.000 0.275 388 G HA3 0.526 4.808 3.960 0.537 0.000 0.275 388 G C -0.893 173.974 174.900 -0.054 0.000 1.196 388 G CA -0.613 44.395 45.100 -0.152 0.000 0.908 388 G HN 0.326 nan 8.290 nan 0.000 0.524 389 S N 0.026 115.692 115.700 -0.056 0.000 2.557 389 S HA 0.597 5.389 4.470 0.537 0.000 0.291 389 S C -0.089 174.450 174.600 -0.102 0.000 1.116 389 S CA -0.580 57.665 58.200 0.075 0.000 0.992 389 S CB 1.417 64.853 63.200 0.393 0.000 1.028 389 S HN 0.760 nan 8.310 nan 0.000 0.484 390 M N 1.892 121.302 119.600 -0.318 0.000 2.602 390 M HA 0.983 5.785 4.480 0.537 0.000 0.312 390 M C -1.149 174.643 176.300 -0.848 0.000 1.181 390 M CA -0.999 54.055 55.300 -0.410 0.000 0.910 390 M CB 2.042 34.529 32.600 -0.188 0.000 1.723 390 M HN 0.541 nan 8.290 nan 0.000 0.459 391 A N 3.419 125.858 122.820 -0.634 0.000 2.398 391 A HA 0.807 5.449 4.320 0.537 0.000 0.301 391 A C -1.541 175.881 177.584 -0.270 0.000 1.041 391 A CA -0.724 51.005 52.037 -0.515 0.000 0.711 391 A CB 1.487 20.223 19.000 -0.441 0.000 1.240 391 A HN 0.840 nan 8.150 nan 0.000 0.420 392 L N 0.488 121.624 121.223 -0.146 0.000 2.409 392 L HA 0.806 5.468 4.340 0.537 0.000 0.262 392 L C -0.776 176.085 176.870 -0.016 0.000 0.992 392 L CA -1.240 53.518 54.840 -0.135 0.000 0.817 392 L CB 0.550 42.488 42.059 -0.202 0.000 1.350 392 L HN 0.530 nan 8.230 nan 0.000 0.411 393 L N 2.551 123.782 121.223 0.013 0.000 2.305 393 L HA 0.722 5.384 4.340 0.537 0.000 0.281 393 L C -0.610 176.318 176.870 0.097 0.000 1.085 393 L CA 0.450 55.357 54.840 0.111 0.000 0.813 393 L CB 0.498 42.661 42.059 0.174 0.000 1.157 393 L HN 0.655 nan 8.230 nan 0.000 0.436 394 L N 3.077 124.244 121.223 -0.092 0.000 2.510 394 L HA 0.708 5.370 4.340 0.537 0.000 0.252 394 L C -0.471 175.884 176.870 -0.859 0.000 1.091 394 L CA -1.190 53.237 54.840 -0.688 0.000 0.888 394 L CB 1.790 43.552 42.059 -0.495 0.000 1.507 394 L HN 0.619 nan 8.230 nan 0.000 0.407 395 A N 0.169 122.317 122.820 -1.120 0.000 2.388 395 A HA 0.228 4.870 4.320 0.537 0.000 0.257 395 A C 0.591 178.063 177.584 -0.186 0.000 1.095 395 A CA -0.281 51.424 52.037 -0.552 0.000 0.791 395 A CB 0.115 18.860 19.000 -0.425 0.000 1.029 395 A HN 0.798 nan 8.150 nan 0.000 0.489 396 N N 2.280 120.942 118.700 -0.064 0.000 2.184 396 N HA -0.178 4.884 4.740 0.537 0.000 0.190 396 N C 1.842 177.386 175.510 0.056 0.000 1.011 396 N CA 1.854 54.916 53.050 0.019 0.000 0.867 396 N CB -0.471 38.031 38.487 0.024 0.000 0.993 396 N HN 0.837 nan 8.380 nan 0.000 0.433 397 G N 0.630 109.450 108.800 0.032 0.000 2.505 397 G HA2 -0.334 3.948 3.960 0.537 0.000 0.220 397 G HA3 -0.334 3.948 3.960 0.537 0.000 0.220 397 G C 1.644 176.630 174.900 0.144 0.000 1.145 397 G CA 1.825 46.965 45.100 0.067 0.000 0.761 397 G HN 0.525 nan 8.290 nan 0.000 0.571 398 S N 0.623 116.407 115.700 0.140 0.000 2.399 398 S HA -0.299 4.493 4.470 0.537 0.000 0.235 398 S C 2.325 177.277 174.600 0.587 0.000 1.063 398 S CA 2.200 60.583 58.200 0.304 0.000 1.070 398 S CB -0.468 62.838 63.200 0.176 0.000 0.904 398 S HN 0.412 nan 8.310 nan 0.000 0.456 399 M N 1.166 120.997 119.600 0.385 0.000 2.419 399 M HA 0.091 4.893 4.480 0.537 0.000 0.264 399 M C 1.919 178.351 176.300 0.219 0.000 1.082 399 M CA 1.245 56.708 55.300 0.272 0.000 1.119 399 M CB -0.043 32.606 32.600 0.083 0.000 1.398 399 M HN 0.723 nan 8.290 nan 0.000 0.453 400 S N -2.591 113.223 115.700 0.190 0.000 2.800 400 S HA 0.135 4.927 4.470 0.537 0.000 0.266 400 S C 0.417 175.081 174.600 0.107 0.000 1.029 400 S CA -0.624 57.652 58.200 0.128 0.000 1.302 400 S CB 0.141 63.386 63.200 0.075 0.000 1.212 400 S HN 0.176 nan 8.310 nan 0.000 0.683 401 S N 1.473 117.250 115.700 0.127 0.000 2.580 401 S HA 0.423 5.215 4.470 0.537 0.000 0.274 401 S C 0.585 175.224 174.600 0.064 0.000 1.329 401 S CA -0.401 57.851 58.200 0.087 0.000 1.036 401 S CB 0.389 63.642 63.200 0.088 0.000 0.919 401 S HN 0.438 nan 8.310 nan 0.000 0.515 402 N N 1.653 120.370 118.700 0.029 0.000 2.205 402 N HA 0.082 5.144 4.740 0.537 0.000 0.201 402 N C 0.164 175.660 175.510 -0.023 0.000 1.128 402 N CA 0.176 53.225 53.050 -0.003 0.000 0.867 402 N CB 0.385 38.870 38.487 -0.003 0.000 0.996 402 N HN 0.783 nan 8.380 nan 0.000 0.503 403 T N -0.976 113.574 114.554 -0.007 0.000 2.802 403 T HA 0.139 4.811 4.350 0.537 0.000 0.305 403 T C 0.580 175.257 174.700 -0.038 0.000 1.053 403 T CA -0.257 61.831 62.100 -0.020 0.000 1.058 403 T CB 0.633 69.501 68.868 -0.001 0.000 0.988 403 T HN 0.225 nan 8.240 nan 0.000 0.539 404 N N 0.317 118.982 118.700 -0.059 0.000 2.714 404 N HA -0.239 4.823 4.740 0.537 0.000 0.250 404 N C 0.086 175.515 175.510 -0.136 0.000 1.117 404 N CA 0.721 53.720 53.050 -0.084 0.000 0.719 404 N CB -1.632 36.837 38.487 -0.030 0.000 1.081 404 N HN 0.943 nan 8.380 nan 0.000 0.557 405 N N -0.868 117.743 118.700 -0.148 0.000 2.740 405 N HA -0.218 4.844 4.740 0.537 0.000 0.248 405 N C 0.222 175.570 175.510 -0.270 0.000 1.062 405 N CA 1.565 54.502 53.050 -0.188 0.000 0.704 405 N CB -0.478 37.886 38.487 -0.204 0.000 0.968 405 N HN 0.662 nan 8.380 nan 0.000 0.547 406 E N -1.968 118.077 120.200 -0.258 0.000 2.276 406 E HA 0.085 4.757 4.350 0.537 0.000 0.193 406 E C 2.007 178.403 176.600 -0.340 0.000 0.983 406 E CA 0.596 56.725 56.400 -0.452 0.000 0.861 406 E CB -0.044 29.536 29.700 -0.200 0.000 0.817 406 E HN 0.517 nan 8.360 nan 0.000 0.485 407 G N 1.990 110.689 108.800 -0.168 0.000 2.434 407 G HA2 -0.250 4.032 3.960 0.537 0.000 0.214 407 G HA3 -0.250 4.032 3.960 0.537 0.000 0.214 407 G C 1.402 176.208 174.900 -0.156 0.000 1.202 407 G CA 0.388 45.431 45.100 -0.094 0.000 0.788 407 G HN 0.085 nan 8.290 nan 0.000 0.539 408 E N 0.487 120.581 120.200 -0.177 0.000 2.033 408 E HA -0.169 4.503 4.350 0.537 0.000 0.199 408 E C 2.588 179.049 176.600 -0.231 0.000 1.011 408 E CA 1.116 57.399 56.400 -0.195 0.000 0.815 408 E CB -0.319 29.285 29.700 -0.160 0.000 0.755 408 E HN 0.487 nan 8.360 nan 0.000 0.451 409 I N 0.649 121.043 120.570 -0.294 0.000 2.163 409 I HA -0.275 4.217 4.170 0.537 0.000 0.243 409 I C 2.852 178.821 176.117 -0.247 0.000 1.085 409 I CA 1.113 62.217 61.300 -0.327 0.000 1.347 409 I CB -0.274 37.385 38.000 -0.567 0.000 1.044 409 I HN 0.027 nan 8.210 nan 0.000 0.408 410 R N 0.978 121.320 120.500 -0.263 0.000 2.152 410 R HA -0.204 4.458 4.340 0.537 0.000 0.232 410 R C 2.291 178.622 176.300 0.052 0.000 1.117 410 R CA 1.341 57.490 56.100 0.082 0.000 0.981 410 R CB -0.060 30.376 30.300 0.225 0.000 0.870 410 R HN 0.303 nan 8.270 nan 0.000 0.451 411 K N -0.505 119.762 120.400 -0.222 0.000 1.984 411 K HA -0.092 4.550 4.320 0.537 0.000 0.209 411 K C 1.706 178.069 176.600 -0.395 0.000 1.046 411 K CA 1.922 57.772 56.287 -0.728 0.000 0.934 411 K CB -0.096 31.852 32.500 -0.920 0.000 0.717 411 K HN 0.074 nan 8.250 nan 0.000 0.438 412 T N 2.644 117.066 114.554 -0.220 0.000 2.652 412 T HA -0.173 4.499 4.350 0.537 0.000 0.267 412 T C 1.905 176.619 174.700 0.024 0.000 1.039 412 T CA 1.544 63.591 62.100 -0.089 0.000 1.153 412 T CB -0.321 68.511 68.868 -0.060 0.000 0.863 412 T HN 0.170 nan 8.240 nan 0.000 0.428 413 L N 0.550 121.820 121.223 0.078 0.000 2.051 413 L HA -0.175 4.487 4.340 0.537 0.000 0.214 413 L C 2.655 179.642 176.870 0.194 0.000 1.076 413 L CA 1.304 56.245 54.840 0.169 0.000 0.758 413 L CB -0.718 41.506 42.059 0.275 0.000 0.890 413 L HN 0.193 nan 8.230 nan 0.000 0.433 414 V N -0.653 119.399 119.914 0.231 0.000 2.255 414 V HA -0.236 4.206 4.120 0.537 0.000 0.243 414 V C 2.331 178.587 176.094 0.269 0.000 1.038 414 V CA 1.583 64.059 62.300 0.293 0.000 1.008 414 V CB -0.467 31.647 31.823 0.484 0.000 0.645 414 V HN 0.415 nan 8.190 nan 0.000 0.449 415 E N -0.013 120.349 120.200 0.270 0.000 2.169 415 E HA -0.288 4.384 4.350 0.537 0.000 0.202 415 E C 1.939 178.628 176.600 0.147 0.000 1.016 415 E CA 1.418 57.945 56.400 0.212 0.000 0.817 415 E CB -0.095 29.664 29.700 0.097 0.000 0.736 415 E HN 0.552 nan 8.360 nan 0.000 0.462 416 Q N 0.033 119.908 119.800 0.125 0.000 2.320 416 Q HA -0.008 4.654 4.340 0.537 0.000 0.201 416 Q C -0.045 176.025 176.000 0.116 0.000 0.910 416 Q CA 0.336 56.202 55.803 0.105 0.000 0.946 416 Q CB 0.514 29.304 28.738 0.087 0.000 1.062 416 Q HN 0.246 nan 8.270 nan 0.000 0.503 417 D N -0.832 119.652 120.400 0.139 0.000 3.076 417 D HA -0.195 4.767 4.640 0.537 0.000 0.218 417 D C 0.422 176.806 176.300 0.141 0.000 1.156 417 D CA 0.453 54.535 54.000 0.137 0.000 0.921 417 D CB -1.076 39.793 40.800 0.116 0.000 1.113 417 D HN 0.312 nan 8.370 nan 0.000 0.418 418 L N -0.696 120.615 121.223 0.147 0.000 2.179 418 L HA 0.097 4.759 4.340 0.537 0.000 0.208 418 L C 0.965 177.939 176.870 0.173 0.000 1.096 418 L CA 0.477 55.408 54.840 0.151 0.000 0.779 418 L CB 0.018 42.166 42.059 0.148 0.000 0.922 418 L HN -0.009 nan 8.230 nan 0.000 0.443 419 V N 0.622 120.642 119.914 0.177 0.000 2.572 419 V HA -0.061 4.381 4.120 0.537 0.000 0.291 419 V C 1.102 177.260 176.094 0.106 0.000 1.039 419 V CA 0.458 62.847 62.300 0.149 0.000 1.055 419 V CB 1.356 33.241 31.823 0.104 0.000 0.969 419 V HN 0.299 nan 8.190 nan 0.000 0.482 420 E N 2.032 122.308 120.200 0.126 0.000 2.364 420 E HA 0.174 4.845 4.350 0.537 0.000 0.203 420 E C 0.121 176.627 176.600 -0.157 0.000 0.888 420 E CA 0.277 56.779 56.400 0.170 0.000 0.989 420 E CB 1.079 31.032 29.700 0.420 0.000 0.985 420 E HN 0.735 nan 8.360 nan 0.000 0.499 421 C N 0.974 120.109 119.300 -0.276 0.000 3.113 421 C HA 0.516 5.298 4.460 0.537 0.000 0.376 421 C C -1.824 172.837 174.990 -0.549 0.000 1.077 421 C CA -0.863 57.796 59.018 -0.599 0.000 1.253 421 C CB 0.912 28.224 27.740 -0.714 0.000 1.637 421 C HN 0.126 nan 8.230 nan 0.000 0.535 422 M N 5.589 124.740 119.600 -0.748 0.000 2.321 422 M HA 0.575 5.377 4.480 0.537 0.000 0.315 422 M C -0.698 175.364 176.300 -0.396 0.000 1.052 422 M CA -0.502 54.443 55.300 -0.591 0.000 0.936 422 M CB 1.582 33.756 32.600 -0.709 0.000 1.639 422 M HN 0.491 nan 8.290 nan 0.000 0.433 423 V N 2.024 121.780 119.914 -0.263 0.000 2.555 423 V HA 0.813 5.255 4.120 0.537 0.000 0.302 423 V C 0.040 176.091 176.094 -0.072 0.000 1.038 423 V CA -1.019 61.185 62.300 -0.161 0.000 0.887 423 V CB 1.657 33.401 31.823 -0.132 0.000 0.991 423 V HN 0.953 nan 8.190 nan 0.000 0.434 424 A N 5.428 128.233 122.820 -0.024 0.000 2.305 424 A HA 0.876 5.518 4.320 0.537 0.000 0.322 424 A C -0.720 176.907 177.584 0.073 0.000 1.187 424 A CA -0.471 51.580 52.037 0.023 0.000 0.825 424 A CB 0.566 19.586 19.000 0.033 0.000 1.164 424 A HN 0.813 nan 8.150 nan 0.000 0.498 425 L N 2.851 124.126 121.223 0.086 0.000 2.331 425 L HA 0.422 5.084 4.340 0.537 0.000 0.275 425 L C -2.252 174.674 176.870 0.093 0.000 1.022 425 L CA -2.274 52.645 54.840 0.131 0.000 0.812 425 L CB 1.901 44.032 42.059 0.119 0.000 1.257 425 L HN 0.430 nan 8.230 nan 0.000 0.435 426 P HA -0.057 nan 4.420 nan 0.000 0.261 426 P C 0.729 178.041 177.300 0.018 0.000 1.173 426 P CA 0.318 63.451 63.100 0.054 0.000 0.760 426 P CB 0.719 32.434 31.700 0.025 0.000 0.783 427 G N 3.395 112.210 108.800 0.026 0.000 2.442 427 G HA2 -0.277 4.005 3.960 0.537 0.000 0.219 427 G HA3 -0.277 4.005 3.960 0.537 0.000 0.219 427 G C 1.027 175.931 174.900 0.007 0.000 1.141 427 G CA 0.378 45.490 45.100 0.022 0.000 0.763 427 G HN 0.666 nan 8.290 nan 0.000 0.554 428 Q N -0.362 119.435 119.800 -0.005 0.000 2.500 428 Q HA 0.123 4.785 4.340 0.537 0.000 0.213 428 Q C 0.835 176.810 176.000 -0.042 0.000 0.974 428 Q CA -0.107 55.684 55.803 -0.020 0.000 0.918 428 Q CB -0.274 28.449 28.738 -0.025 0.000 0.980 428 Q HN 0.404 nan 8.270 nan 0.000 0.505 429 L N 1.605 122.787 121.223 -0.067 0.000 2.485 429 L HA 0.037 4.699 4.340 0.537 0.000 0.275 429 L C -0.199 176.639 176.870 -0.052 0.000 1.207 429 L CA -0.037 54.722 54.840 -0.136 0.000 0.855 429 L CB 0.223 42.154 42.059 -0.213 0.000 1.114 429 L HN 0.107 nan 8.230 nan 0.000 0.485 430 F N 3.824 123.633 119.950 -0.235 0.000 2.490 430 F HA 0.197 5.046 4.527 0.536 0.000 0.357 430 F C 0.919 176.621 175.800 -0.164 0.000 1.166 430 F CA 0.463 58.356 58.000 -0.178 0.000 1.116 430 F CB 0.148 39.036 39.000 -0.186 0.000 1.171 430 F HN 0.591 nan 8.300 nan 0.000 0.576 431 T N 4.480 118.812 114.554 -0.370 0.000 3.016 431 T HA 0.086 4.758 4.350 0.537 0.000 0.271 431 T C 1.219 175.680 174.700 -0.399 0.000 0.968 431 T CA 0.606 62.484 62.100 -0.370 0.000 0.891 431 T CB -0.495 68.284 68.868 -0.147 0.000 1.149 431 T HN 0.842 nan 8.240 nan 0.000 0.524 432 N N 1.417 119.896 118.700 -0.368 0.000 2.765 432 N HA -0.172 4.890 4.740 0.537 0.000 0.248 432 N C -0.279 175.147 175.510 -0.139 0.000 1.063 432 N CA 1.335 54.269 53.050 -0.194 0.000 0.862 432 N CB -1.015 37.345 38.487 -0.211 0.000 1.145 432 N HN 0.638 nan 8.380 nan 0.000 0.581 433 T N -1.584 112.885 114.554 -0.143 0.000 2.829 433 T HA 0.405 5.077 4.350 0.537 0.000 0.282 433 T C 1.173 175.870 174.700 -0.006 0.000 0.990 433 T CA -0.173 61.855 62.100 -0.121 0.000 1.028 433 T CB 1.798 70.576 68.868 -0.149 0.000 0.951 433 T HN 0.296 nan 8.240 nan 0.000 0.460 434 Q N 2.700 122.511 119.800 0.018 0.000 2.311 434 Q HA 0.196 4.858 4.340 0.537 0.000 0.203 434 Q C 0.302 176.349 176.000 0.080 0.000 0.954 434 Q CA 0.704 56.535 55.803 0.047 0.000 0.885 434 Q CB -0.177 28.588 28.738 0.045 0.000 0.963 434 Q HN 0.763 nan 8.270 nan 0.000 0.471 435 I N 2.618 123.270 120.570 0.136 0.000 2.336 435 I HA 0.350 4.842 4.170 0.537 0.000 0.292 435 I C -2.241 173.994 176.117 0.197 0.000 0.991 435 I CA -3.010 58.392 61.300 0.169 0.000 1.227 435 I CB 1.467 39.599 38.000 0.221 0.000 1.366 435 I HN -0.028 nan 8.210 nan 0.000 0.466 436 P HA 0.167 nan 4.420 nan 0.000 0.269 436 P C -0.865 176.490 177.300 0.091 0.000 1.217 436 P CA -0.125 63.031 63.100 0.092 0.000 0.783 436 P CB 0.722 32.455 31.700 0.055 0.000 0.898 437 A N 0.893 123.764 122.820 0.084 0.000 2.485 437 A HA 0.828 5.470 4.320 0.537 0.000 0.292 437 A C -0.745 176.871 177.584 0.054 0.000 1.147 437 A CA -0.331 51.751 52.037 0.075 0.000 0.750 437 A CB 1.018 20.138 19.000 0.201 0.000 1.331 437 A HN 0.764 nan 8.150 nan 0.000 0.419 438 C N -0.611 118.718 119.300 0.048 0.000 3.288 438 C HA 0.839 5.621 4.460 0.537 0.000 0.318 438 C C -1.100 173.953 174.990 0.104 0.000 1.356 438 C CA -0.825 58.227 59.018 0.058 0.000 1.359 438 C CB 0.053 27.813 27.740 0.035 0.000 1.688 438 C HN 0.799 nan 8.230 nan 0.000 0.467 439 I N 1.202 121.818 120.570 0.077 0.000 2.404 439 I HA 0.447 4.939 4.170 0.537 0.000 0.293 439 I C -1.008 175.180 176.117 0.118 0.000 0.992 439 I CA -0.090 61.280 61.300 0.116 0.000 1.149 439 I CB 1.120 39.160 38.000 0.066 0.000 1.315 439 I HN 0.643 nan 8.210 nan 0.000 0.446 440 W N 5.815 127.058 121.300 -0.095 0.000 2.433 440 W HA 0.467 5.449 4.660 0.537 0.000 0.315 440 W C -0.628 175.846 176.519 -0.075 0.000 1.087 440 W CA -0.490 56.801 57.345 -0.090 0.000 1.205 440 W CB 0.840 30.237 29.460 -0.105 0.000 1.288 440 W HN 0.170 nan 8.180 nan 0.000 0.504 441 F N 4.181 124.128 119.950 -0.005 0.000 2.467 441 F HA 0.624 5.473 4.527 0.536 0.000 0.336 441 F C -1.060 174.758 175.800 0.031 0.000 1.123 441 F CA -0.917 57.055 58.000 -0.047 0.000 0.964 441 F CB 0.778 39.632 39.000 -0.242 0.000 1.136 441 F HN -0.024 nan 8.300 nan 0.000 0.447 442 L N 3.805 125.058 121.223 0.050 0.000 2.370 442 L HA 0.729 5.391 4.340 0.537 0.000 0.266 442 L C -0.254 176.718 176.870 0.170 0.000 1.002 442 L CA -0.551 54.381 54.840 0.153 0.000 0.818 442 L CB 2.424 44.550 42.059 0.113 0.000 1.325 442 L HN 0.634 nan 8.230 nan 0.000 0.418 443 T N -2.605 112.075 114.554 0.210 0.000 2.916 443 T HA 0.507 5.179 4.350 0.537 0.000 0.292 443 T C 0.386 175.155 174.700 0.114 0.000 1.064 443 T CA -0.832 61.371 62.100 0.172 0.000 1.011 443 T CB 2.220 71.217 68.868 0.216 0.000 1.152 443 T HN 0.484 nan 8.240 nan 0.000 0.510 444 K N -0.514 119.931 120.400 0.074 0.000 2.361 444 K HA 0.146 4.788 4.320 0.537 0.000 0.194 444 K C -0.237 176.393 176.600 0.050 0.000 1.032 444 K CA 0.219 56.538 56.287 0.053 0.000 1.048 444 K CB 0.357 32.870 32.500 0.021 0.000 0.842 444 K HN 0.593 nan 8.250 nan 0.000 0.526 445 D N 0.681 121.116 120.400 0.059 0.000 2.468 445 D HA 0.111 5.073 4.640 0.537 0.000 0.272 445 D C -0.216 176.119 176.300 0.057 0.000 1.221 445 D CA -0.162 53.865 54.000 0.045 0.000 0.860 445 D CB 0.575 41.389 40.800 0.024 0.000 1.190 445 D HN -0.219 nan 8.370 nan 0.000 0.509 446 K N 1.077 121.513 120.400 0.059 0.000 2.505 446 K HA 0.116 4.758 4.320 0.537 0.000 0.192 446 K C 0.440 177.041 176.600 0.001 0.000 1.025 446 K CA -0.211 56.104 56.287 0.046 0.000 1.086 446 K CB 0.132 32.672 32.500 0.067 0.000 0.840 446 K HN 0.391 nan 8.250 nan 0.000 0.514 447 N N 1.066 119.768 118.700 0.004 0.000 2.371 447 N HA 0.018 5.080 4.740 0.537 0.000 0.243 447 N C -0.395 175.099 175.510 -0.027 0.000 1.287 447 N CA 0.109 53.153 53.050 -0.010 0.000 0.911 447 N CB 0.788 39.274 38.487 -0.001 0.000 1.142 447 N HN 0.034 nan 8.380 nan 0.000 0.451 448 A N 1.705 124.507 122.820 -0.030 0.000 2.410 448 A HA 0.264 4.906 4.320 0.537 0.000 0.292 448 A C -0.152 177.417 177.584 -0.024 0.000 1.232 448 A CA 0.131 52.146 52.037 -0.037 0.000 0.893 448 A CB -0.306 18.673 19.000 -0.036 0.000 1.131 448 A HN 0.622 nan 8.150 nan 0.000 0.530 449 K N 1.627 122.013 120.400 -0.024 0.000 2.575 449 K HA 0.364 5.006 4.320 0.537 0.000 0.279 449 K C -0.464 176.130 176.600 -0.010 0.000 0.969 449 K CA -1.148 55.132 56.287 -0.011 0.000 0.868 449 K CB 1.041 33.539 32.500 -0.003 0.000 1.457 449 K HN 0.553 nan 8.250 nan 0.000 0.426 450 N N 0.807 119.506 118.700 -0.001 0.000 2.700 450 N HA -0.301 4.761 4.740 0.537 0.000 0.265 450 N C 0.586 176.095 175.510 -0.002 0.000 0.975 450 N CA 0.578 53.631 53.050 0.005 0.000 0.800 450 N CB -0.924 37.576 38.487 0.021 0.000 0.908 450 N HN 1.050 nan 8.380 nan 0.000 0.551 451 G N -0.867 107.927 108.800 -0.011 0.000 2.317 451 G HA2 -0.338 3.944 3.960 0.537 0.000 0.227 451 G HA3 -0.338 3.944 3.960 0.537 0.000 0.227 451 G C 0.024 174.903 174.900 -0.036 0.000 1.042 451 G CA 0.550 45.640 45.100 -0.017 0.000 0.623 451 G HN 0.452 nan 8.290 nan 0.000 0.509 452 K N 1.254 121.626 120.400 -0.047 0.000 2.095 452 K HA 0.614 5.256 4.320 0.537 0.000 0.252 452 K C 0.569 177.119 176.600 -0.084 0.000 0.977 452 K CA -0.735 55.504 56.287 -0.080 0.000 0.900 452 K CB 1.470 33.919 32.500 -0.085 0.000 1.060 452 K HN 0.586 nan 8.250 nan 0.000 0.449 453 R N 0.167 120.592 120.500 -0.125 0.000 2.674 453 R HA 0.198 4.860 4.340 0.537 0.000 0.266 453 R C -0.663 175.557 176.300 -0.132 0.000 1.016 453 R CA -0.736 55.293 56.100 -0.119 0.000 1.062 453 R CB 0.655 30.875 30.300 -0.133 0.000 1.142 453 R HN 0.498 nan 8.270 nan 0.000 0.517 454 D N 1.708 122.051 120.400 -0.096 0.000 2.367 454 D HA -0.032 4.930 4.640 0.537 0.000 0.255 454 D C 0.112 176.347 176.300 -0.108 0.000 1.300 454 D CA -0.222 53.731 54.000 -0.078 0.000 0.959 454 D CB 0.511 41.285 40.800 -0.043 0.000 1.064 454 D HN 0.613 nan 8.370 nan 0.000 0.509 455 R N 3.150 123.564 120.500 -0.144 0.000 2.696 455 R HA 0.268 4.930 4.340 0.537 0.000 0.355 455 R C 0.136 176.409 176.300 -0.045 0.000 1.138 455 R CA -0.704 55.282 56.100 -0.190 0.000 1.059 455 R CB 0.089 30.083 30.300 -0.510 0.000 1.380 455 R HN 0.122 nan 8.270 nan 0.000 0.578 456 R N 0.384 120.881 120.500 -0.004 0.000 2.638 456 R HA 0.046 4.708 4.340 0.537 0.000 0.268 456 R C 0.868 177.211 176.300 0.071 0.000 1.006 456 R CA 1.729 57.856 56.100 0.045 0.000 1.088 456 R CB 0.281 30.604 30.300 0.038 0.000 0.950 456 R HN 0.622 nan 8.270 nan 0.000 0.419 457 G N 1.238 110.098 108.800 0.100 0.000 2.220 457 G HA2 -0.324 3.958 3.960 0.537 0.000 0.269 457 G HA3 -0.324 3.958 3.960 0.537 0.000 0.269 457 G C 0.007 174.995 174.900 0.147 0.000 0.977 457 G CA 0.239 45.408 45.100 0.115 0.000 0.634 457 G HN 0.570 nan 8.290 nan 0.000 0.539 458 Q N -0.461 119.452 119.800 0.189 0.000 2.214 458 Q HA 0.661 5.323 4.340 0.537 0.000 0.251 458 Q C -0.670 175.545 176.000 0.357 0.000 0.936 458 Q CA -0.632 55.352 55.803 0.301 0.000 0.894 458 Q CB 2.754 31.698 28.738 0.343 0.000 1.252 458 Q HN 0.239 nan 8.270 nan 0.000 0.448 459 V N 2.619 122.643 119.914 0.183 0.000 2.569 459 V HA 0.210 4.652 4.120 0.537 0.000 0.301 459 V C -1.061 174.598 176.094 -0.725 0.000 1.044 459 V CA -0.765 61.371 62.300 -0.272 0.000 0.874 459 V CB 1.773 33.398 31.823 -0.329 0.000 1.002 459 V HN 0.580 nan 8.190 nan 0.000 0.424 460 L N 5.920 126.253 121.223 -1.483 0.000 2.261 460 L HA 0.589 5.251 4.340 0.537 0.000 0.289 460 L C -0.830 175.411 176.870 -1.049 0.000 1.059 460 L CA 0.471 54.382 54.840 -1.548 0.000 0.816 460 L CB -0.005 40.746 42.059 -2.181 0.000 1.191 460 L HN 0.443 nan 8.230 nan 0.000 0.431 461 F N 5.866 125.445 119.950 -0.618 0.000 2.404 461 F HA 0.537 5.386 4.527 0.537 0.000 0.345 461 F C 0.295 175.853 175.800 -0.402 0.000 1.110 461 F CA -0.241 57.489 58.000 -0.452 0.000 1.130 461 F CB 0.962 39.734 39.000 -0.380 0.000 1.129 461 F HN 0.267 nan 8.300 nan 0.000 0.500 462 I N 2.273 122.704 120.570 -0.232 0.000 2.608 462 I HA 0.253 4.745 4.170 0.537 0.000 0.295 462 I C -1.158 174.850 176.117 -0.182 0.000 1.049 462 I CA -0.829 60.262 61.300 -0.347 0.000 1.063 462 I CB 2.150 39.859 38.000 -0.485 0.000 1.248 462 I HN 0.401 nan 8.210 nan 0.000 0.424 463 D N 4.558 124.869 120.400 -0.149 0.000 2.441 463 D HA 0.452 5.414 4.640 0.537 0.000 0.231 463 D C 0.140 176.512 176.300 0.119 0.000 1.073 463 D CA -0.343 53.663 54.000 0.011 0.000 0.850 463 D CB 1.977 42.819 40.800 0.071 0.000 1.062 463 D HN 0.626 nan 8.370 nan 0.000 0.524 464 A N 4.233 127.130 122.820 0.129 0.000 2.370 464 A HA 0.113 4.755 4.320 0.537 0.000 0.238 464 A C 1.863 179.595 177.584 0.247 0.000 1.289 464 A CA -0.125 52.051 52.037 0.231 0.000 0.885 464 A CB -0.056 19.064 19.000 0.200 0.000 0.961 464 A HN 0.495 nan 8.150 nan 0.000 0.499 465 R N 0.408 121.018 120.500 0.182 0.000 2.139 465 R HA -0.121 4.541 4.340 0.537 0.000 0.243 465 R C 1.611 178.000 176.300 0.149 0.000 1.145 465 R CA 1.864 58.051 56.100 0.146 0.000 0.976 465 R CB -0.114 30.248 30.300 0.103 0.000 0.866 465 R HN 0.493 nan 8.270 nan 0.000 0.449 466 K N -0.520 119.979 120.400 0.164 0.000 2.352 466 K HA 0.156 4.798 4.320 0.537 0.000 0.194 466 K C 0.113 176.810 176.600 0.161 0.000 1.038 466 K CA -0.053 56.315 56.287 0.135 0.000 1.023 466 K CB 0.375 32.938 32.500 0.106 0.000 0.840 466 K HN 0.092 nan 8.250 nan 0.000 0.519 467 L N 0.778 122.136 121.223 0.226 0.000 2.476 467 L HA 0.221 4.883 4.340 0.537 0.000 0.264 467 L C 0.926 178.045 176.870 0.416 0.000 1.224 467 L CA 0.218 55.218 54.840 0.266 0.000 0.821 467 L CB -0.079 42.104 42.059 0.207 0.000 1.101 467 L HN 0.326 nan 8.230 nan 0.000 0.488 468 G N 0.314 109.372 108.800 0.430 0.000 2.710 468 G HA2 -0.170 4.112 3.960 0.537 0.000 0.668 468 G HA3 -0.170 4.112 3.960 0.537 0.000 0.668 468 G C -1.375 173.718 174.900 0.321 0.000 1.320 468 G CA -0.207 45.179 45.100 0.477 0.000 0.860 468 G HN 0.971 nan 8.290 nan 0.000 0.538 469 Y N -2.328 118.033 120.300 0.101 0.000 2.536 469 Y HA 0.816 5.687 4.550 0.536 0.000 0.347 469 Y C 0.603 176.512 175.900 0.016 0.000 1.000 469 Y CA -1.823 56.309 58.100 0.052 0.000 1.051 469 Y CB 1.472 39.962 38.460 0.049 0.000 1.259 469 Y HN 0.593 nan 8.280 nan 0.000 0.468 470 M N 4.233 123.828 119.600 -0.009 0.000 2.538 470 M HA 0.056 4.858 4.480 0.537 0.000 0.327 470 M C 1.190 177.384 176.300 -0.176 0.000 1.545 470 M CA 0.378 55.614 55.300 -0.107 0.000 1.380 470 M CB 0.697 33.286 32.600 -0.018 0.000 1.657 470 M HN 1.001 nan 8.290 nan 0.000 0.459 471 K N 2.919 123.090 120.400 -0.381 0.000 2.001 471 K HA -0.207 4.435 4.320 0.537 0.000 0.214 471 K C 0.498 176.989 176.600 -0.183 0.000 1.050 471 K CA 2.417 58.497 56.287 -0.346 0.000 0.934 471 K CB 0.306 32.550 32.500 -0.427 0.000 0.718 471 K HN 0.827 nan 8.250 nan 0.000 0.443 472 D N -2.859 117.438 120.400 -0.172 0.000 2.720 472 D HA 0.076 5.038 4.640 0.537 0.000 0.232 472 D C 1.073 177.326 176.300 -0.079 0.000 1.173 472 D CA -0.697 53.234 54.000 -0.115 0.000 1.082 472 D CB 0.021 40.743 40.800 -0.130 0.000 1.235 472 D HN -0.023 nan 8.370 nan 0.000 0.636 473 R N -0.840 119.624 120.500 -0.060 0.000 2.120 473 R HA -0.078 4.584 4.340 0.537 0.000 0.234 473 R C 1.591 177.867 176.300 -0.041 0.000 1.123 473 R CA 2.086 58.161 56.100 -0.040 0.000 0.975 473 R CB -0.172 30.109 30.300 -0.031 0.000 0.866 473 R HN 0.469 nan 8.270 nan 0.000 0.446 474 V N -2.859 117.023 119.914 -0.053 0.000 3.219 474 V HA 0.269 4.711 4.120 0.537 0.000 0.240 474 V C 1.035 177.092 176.094 -0.061 0.000 1.222 474 V CA -0.204 62.069 62.300 -0.044 0.000 1.181 474 V CB -0.188 31.618 31.823 -0.029 0.000 0.941 474 V HN -0.037 nan 8.190 nan 0.000 0.471 475 L N 1.920 123.090 121.223 -0.089 0.000 2.482 475 L HA 0.354 5.016 4.340 0.537 0.000 0.273 475 L C 0.561 177.334 176.870 -0.161 0.000 1.228 475 L CA 0.336 55.111 54.840 -0.109 0.000 0.827 475 L CB 0.207 42.173 42.059 -0.154 0.000 1.099 475 L HN 0.301 nan 8.230 nan 0.000 0.494 476 R N 0.821 121.215 120.500 -0.177 0.000 2.807 476 R HA 0.487 5.149 4.340 0.537 0.000 0.276 476 R C -1.479 174.605 176.300 -0.361 0.000 0.979 476 R CA -0.820 55.112 56.100 -0.280 0.000 0.928 476 R CB 2.188 32.366 30.300 -0.204 0.000 1.191 476 R HN 0.542 nan 8.270 nan 0.000 0.471 477 D N 0.173 120.235 120.400 -0.563 0.000 2.570 477 D HA 0.445 5.407 4.640 0.537 0.000 0.244 477 D C -1.328 174.868 176.300 -0.174 0.000 1.178 477 D CA -0.437 53.306 54.000 -0.428 0.000 0.881 477 D CB 1.243 41.826 40.800 -0.362 0.000 1.453 477 D HN 0.069 nan 8.370 nan 0.000 0.447 478 F N 1.000 121.055 119.950 0.174 0.000 2.421 478 F HA 0.478 5.327 4.527 0.536 0.000 0.337 478 F C 0.889 176.885 175.800 0.328 0.000 1.105 478 F CA -0.592 57.557 58.000 0.250 0.000 1.049 478 F CB 1.246 40.330 39.000 0.140 0.000 1.139 478 F HN -0.038 nan 8.300 nan 0.000 0.479 479 K N 1.311 121.983 120.400 0.453 0.000 2.090 479 K HA 0.164 4.806 4.320 0.537 0.000 0.249 479 K C 0.772 177.463 176.600 0.151 0.000 0.995 479 K CA -0.675 55.733 56.287 0.202 0.000 0.914 479 K CB 0.844 33.346 32.500 0.003 0.000 1.057 479 K HN 0.540 nan 8.250 nan 0.000 0.462 480 D N 1.517 121.976 120.400 0.099 0.000 2.354 480 D HA -0.182 4.780 4.640 0.537 0.000 0.216 480 D C 1.348 177.674 176.300 0.043 0.000 0.970 480 D CA 1.013 55.060 54.000 0.078 0.000 0.905 480 D CB 0.449 41.294 40.800 0.074 0.000 0.903 480 D HN 0.571 nan 8.370 nan 0.000 0.508 481 E N 1.040 121.258 120.200 0.030 0.000 2.072 481 E HA -0.171 4.501 4.350 0.537 0.000 0.191 481 E C 1.216 177.807 176.600 -0.014 0.000 0.985 481 E CA 0.896 57.300 56.400 0.008 0.000 0.801 481 E CB 0.179 29.880 29.700 0.002 0.000 0.750 481 E HN 0.194 nan 8.360 nan 0.000 0.452 482 D N 1.076 121.466 120.400 -0.017 0.000 2.077 482 D HA -0.155 4.807 4.640 0.537 0.000 0.193 482 D C 2.275 178.431 176.300 -0.239 0.000 0.989 482 D CA 1.299 55.214 54.000 -0.142 0.000 0.831 482 D CB -0.469 40.222 40.800 -0.182 0.000 0.979 482 D HN 0.275 nan 8.370 nan 0.000 0.449 483 I N 0.818 121.263 120.570 -0.209 0.000 2.103 483 I HA -0.397 4.095 4.170 0.537 0.000 0.241 483 I C 2.663 178.747 176.117 -0.054 0.000 1.036 483 I CA 1.509 62.735 61.300 -0.123 0.000 1.300 483 I CB -0.412 37.600 38.000 0.020 0.000 1.010 483 I HN 0.013 nan 8.210 nan 0.000 0.406 484 Q N 1.199 120.995 119.800 -0.005 0.000 2.045 484 Q HA -0.288 4.374 4.340 0.537 0.000 0.206 484 Q C 2.081 178.091 176.000 0.016 0.000 0.991 484 Q CA 2.342 58.159 55.803 0.023 0.000 0.851 484 Q CB -0.325 28.430 28.738 0.028 0.000 0.911 484 Q HN 0.352 nan 8.270 nan 0.000 0.418 485 K N -0.495 119.908 120.400 0.004 0.000 2.032 485 K HA -0.235 4.407 4.320 0.537 0.000 0.218 485 K C 1.978 178.630 176.600 0.087 0.000 1.054 485 K CA 2.099 58.410 56.287 0.040 0.000 0.941 485 K CB -0.432 32.070 32.500 0.004 0.000 0.720 485 K HN 0.318 nan 8.250 nan 0.000 0.449 486 L N 0.231 121.477 121.223 0.039 0.000 2.056 486 L HA -0.128 4.534 4.340 0.537 0.000 0.207 486 L C 2.708 179.567 176.870 -0.019 0.000 1.078 486 L CA 1.091 55.947 54.840 0.026 0.000 0.749 486 L CB -0.668 41.347 42.059 -0.073 0.000 0.901 486 L HN 0.372 nan 8.230 nan 0.000 0.433 487 A N 0.678 123.463 122.820 -0.059 0.000 1.869 487 A HA -0.294 4.348 4.320 0.537 0.000 0.218 487 A C 1.934 179.351 177.584 -0.279 0.000 1.203 487 A CA 2.493 54.425 52.037 -0.175 0.000 0.638 487 A CB -0.772 18.193 19.000 -0.058 0.000 0.831 487 A HN 0.410 nan 8.150 nan 0.000 0.450 488 D N -0.869 119.493 120.400 -0.063 0.000 2.117 488 D HA -0.052 4.910 4.640 0.537 0.000 0.198 488 D C 2.075 178.434 176.300 0.098 0.000 0.982 488 D CA 1.618 55.634 54.000 0.027 0.000 0.828 488 D CB -1.024 39.824 40.800 0.081 0.000 0.967 488 D HN 0.444 nan 8.370 nan 0.000 0.464 489 T N 1.149 115.793 114.554 0.150 0.000 2.516 489 T HA -0.251 4.421 4.350 0.537 0.000 0.261 489 T C 1.724 176.560 174.700 0.226 0.000 1.130 489 T CA 1.560 63.809 62.100 0.249 0.000 1.193 489 T CB -0.850 68.181 68.868 0.272 0.000 0.864 489 T HN 0.220 nan 8.240 nan 0.000 0.410 490 F N 1.636 121.571 119.950 -0.024 0.000 2.202 490 F HA -0.146 4.703 4.527 0.536 0.000 0.301 490 F C 2.221 178.129 175.800 0.181 0.000 1.082 490 F CA 1.425 59.399 58.000 -0.043 0.000 1.313 490 F CB -0.699 38.170 39.000 -0.217 0.000 1.024 490 F HN 0.417 nan 8.300 nan 0.000 0.495 491 H N -0.503 118.390 119.070 -0.295 0.000 2.357 491 H HA -0.120 4.757 4.556 0.536 0.000 0.301 491 H C 1.803 177.044 175.328 -0.145 0.000 1.082 491 H CA 0.855 56.684 56.048 -0.365 0.000 1.342 491 H CB -0.124 29.573 29.762 -0.108 0.000 1.389 491 H HN 0.253 nan 8.280 nan 0.000 0.511 492 N N 0.612 119.413 118.700 0.167 0.000 2.104 492 N HA -0.190 4.872 4.740 0.537 0.000 0.190 492 N C 1.589 177.256 175.510 0.262 0.000 1.024 492 N CA 1.026 54.200 53.050 0.206 0.000 0.853 492 N CB -0.686 37.965 38.487 0.273 0.000 1.008 492 N HN 0.501 nan 8.380 nan 0.000 0.424 493 W N 2.280 123.649 121.300 0.114 0.000 2.364 493 W HA -0.144 4.837 4.660 0.536 0.000 0.281 493 W C 1.803 178.286 176.519 -0.060 0.000 1.219 493 W CA 1.157 58.517 57.345 0.024 0.000 1.220 493 W CB -0.134 29.079 29.460 -0.411 0.000 1.127 493 W HN 0.171 nan 8.180 nan 0.000 0.556 494 Q N -0.522 119.169 119.800 -0.181 0.000 2.297 494 Q HA -0.167 4.495 4.340 0.537 0.000 0.204 494 Q C 1.991 177.837 176.000 -0.257 0.000 0.962 494 Q CA 1.354 56.937 55.803 -0.367 0.000 0.879 494 Q CB -0.169 28.398 28.738 -0.285 0.000 0.947 494 Q HN 0.534 nan 8.270 nan 0.000 0.462 495 Q N -0.715 119.012 119.800 -0.121 0.000 2.378 495 Q HA 0.122 4.784 4.340 0.537 0.000 0.229 495 Q C -0.028 175.950 176.000 -0.036 0.000 0.882 495 Q CA 0.745 56.510 55.803 -0.063 0.000 0.936 495 Q CB 1.235 29.966 28.738 -0.013 0.000 1.092 495 Q HN 0.242 nan 8.270 nan 0.000 0.535 496 E N 0.525 120.727 120.200 0.002 0.000 3.386 496 E HA 0.267 4.939 4.350 0.537 0.000 0.370 496 E C -2.458 174.235 176.600 0.155 0.000 1.006 496 E CA -0.556 55.862 56.400 0.030 0.000 0.812 496 E CB -0.021 29.686 29.700 0.013 0.000 1.301 496 E HN 0.236 nan 8.360 nan 0.000 0.460 497 W N 2.369 123.611 121.300 -0.097 0.000 3.439 497 W HA 0.720 5.702 4.660 0.537 0.000 0.323 497 W C -0.961 175.542 176.519 -0.027 0.000 1.174 497 W CA -0.289 57.037 57.345 -0.031 0.000 1.224 497 W CB 2.176 31.654 29.460 0.031 0.000 1.348 497 W HN 0.945 nan 8.180 nan 0.000 0.498 498 S N 1.633 117.204 115.700 -0.215 0.000 2.651 498 S HA 0.427 5.219 4.470 0.537 0.000 0.279 498 S C 0.912 175.373 174.600 -0.232 0.000 1.148 498 S CA 0.496 58.637 58.200 -0.098 0.000 0.837 498 S CB 1.390 64.530 63.200 -0.099 0.000 1.138 498 S HN 0.668 nan 8.310 nan 0.000 0.478 499 E N 0.523 120.673 120.200 -0.084 0.000 2.339 499 E HA -0.139 4.533 4.350 0.537 0.000 0.201 499 E C 1.720 178.227 176.600 -0.156 0.000 1.015 499 E CA 2.398 58.739 56.400 -0.098 0.000 0.841 499 E CB -1.711 27.968 29.700 -0.036 0.000 0.754 499 E HN 0.866 nan 8.360 nan 0.000 0.508 500 E N 0.955 121.034 120.200 -0.203 0.000 2.106 500 E HA -0.202 4.470 4.350 0.537 0.000 0.192 500 E C 1.931 178.353 176.600 -0.296 0.000 0.984 500 E CA 1.289 57.571 56.400 -0.197 0.000 0.806 500 E CB -0.884 28.713 29.700 -0.172 0.000 0.750 500 E HN 0.835 nan 8.360 nan 0.000 0.458 501 N N 0.673 119.014 118.700 -0.598 0.000 2.459 501 N HA -0.040 5.022 4.740 0.537 0.000 0.181 501 N C 0.386 175.553 175.510 -0.571 0.000 1.046 501 N CA 0.281 52.790 53.050 -0.901 0.000 0.904 501 N CB 0.065 37.409 38.487 -1.905 0.000 0.964 501 N HN 0.246 nan 8.380 nan 0.000 0.444 502 N N 1.599 120.192 118.700 -0.178 0.000 2.283 502 N HA -0.091 4.971 4.740 0.537 0.000 0.236 502 N C -0.278 175.339 175.510 0.179 0.000 1.252 502 N CA 0.728 53.901 53.050 0.206 0.000 0.856 502 N CB 0.356 38.864 38.487 0.034 0.000 1.099 502 N HN 0.285 nan 8.380 nan 0.000 0.444 503 Q N 0.268 120.245 119.800 0.294 0.000 2.650 503 Q HA 0.439 5.101 4.340 0.537 0.000 0.239 503 Q C -1.300 174.879 176.000 0.298 0.000 0.893 503 Q CA -0.517 55.458 55.803 0.286 0.000 0.755 503 Q CB 0.957 29.950 28.738 0.424 0.000 1.349 503 Q HN 0.737 nan 8.270 nan 0.000 0.461 504 A N 1.531 124.484 122.820 0.222 0.000 2.584 504 A HA 0.380 5.022 4.320 0.537 0.000 0.239 504 A C 1.366 179.071 177.584 0.201 0.000 1.043 504 A CA 1.363 53.521 52.037 0.203 0.000 0.756 504 A CB -0.385 18.701 19.000 0.144 0.000 0.963 504 A HN 1.394 nan 8.150 nan 0.000 0.511 505 G N 0.637 109.549 108.800 0.188 0.000 2.234 505 G HA2 -0.333 3.949 3.960 0.537 0.000 0.260 505 G HA3 -0.333 3.949 3.960 0.537 0.000 0.260 505 G C 0.559 175.614 174.900 0.259 0.000 0.987 505 G CA 1.225 46.432 45.100 0.178 0.000 0.625 505 G HN 1.605 nan 8.290 nan 0.000 0.532 506 F N 0.938 120.956 119.950 0.113 0.000 2.421 506 F HA 0.442 5.291 4.527 0.536 0.000 0.270 506 F C 1.246 177.125 175.800 0.130 0.000 0.894 506 F CA 1.072 59.137 58.000 0.108 0.000 1.128 506 F CB 0.532 39.593 39.000 0.101 0.000 1.011 506 F HN 0.800 nan 8.300 nan 0.000 0.788 507 C N -0.564 118.764 119.300 0.047 0.000 3.090 507 C HA 0.783 5.565 4.460 0.537 0.000 0.305 507 C C -1.053 174.092 174.990 0.258 0.000 1.292 507 C CA -1.383 57.611 59.018 -0.041 0.000 1.482 507 C CB 0.905 28.524 27.740 -0.201 0.000 1.897 507 C HN 0.457 nan 8.230 nan 0.000 0.469 508 F N 0.744 120.702 119.950 0.013 0.000 2.665 508 F HA 0.583 5.432 4.527 0.536 0.000 0.308 508 F C -0.503 175.270 175.800 -0.046 0.000 1.112 508 F CA -0.001 58.058 58.000 0.098 0.000 0.972 508 F CB 1.935 40.995 39.000 0.101 0.000 1.295 508 F HN 0.874 nan 8.300 nan 0.000 0.440 509 S N 3.821 119.437 115.700 -0.140 0.000 2.448 509 S HA 0.847 5.639 4.470 0.537 0.000 0.320 509 S C -0.668 174.096 174.600 0.274 0.000 1.071 509 S CA -0.115 58.064 58.200 -0.035 0.000 1.113 509 S CB 0.405 63.559 63.200 -0.077 0.000 0.972 509 S HN 0.901 nan 8.310 nan 0.000 0.465 510 A N 3.961 126.961 122.820 0.300 0.000 2.311 510 A HA 0.784 5.426 4.320 0.537 0.000 0.334 510 A C -0.359 177.352 177.584 0.212 0.000 1.139 510 A CA -0.750 51.459 52.037 0.286 0.000 0.830 510 A CB 0.851 19.930 19.000 0.132 0.000 1.234 510 A HN 0.866 nan 8.150 nan 0.000 0.483 511 D N -0.270 120.238 120.400 0.181 0.000 2.525 511 D HA 0.332 5.294 4.640 0.537 0.000 0.249 511 D C 0.825 177.188 176.300 0.104 0.000 1.072 511 D CA -0.709 53.378 54.000 0.144 0.000 1.067 511 D CB 0.353 41.232 40.800 0.133 0.000 1.282 511 D HN 0.318 nan 8.370 nan 0.000 0.587 512 L N 0.499 121.781 121.223 0.098 0.000 2.137 512 L HA -0.118 4.544 4.340 0.537 0.000 0.213 512 L C 1.927 178.808 176.870 0.018 0.000 1.085 512 L CA 2.652 57.538 54.840 0.077 0.000 0.760 512 L CB -1.257 40.869 42.059 0.111 0.000 0.893 512 L HN 0.596 nan 8.230 nan 0.000 0.434 513 A N -0.750 122.094 122.820 0.039 0.000 1.855 513 A HA -0.160 4.482 4.320 0.537 0.000 0.215 513 A C 2.208 179.784 177.584 -0.013 0.000 1.191 513 A CA 1.735 53.784 52.037 0.020 0.000 0.613 513 A CB -1.020 18.008 19.000 0.046 0.000 0.829 513 A HN 0.458 nan 8.150 nan 0.000 0.442 514 L N -0.048 121.189 121.223 0.025 0.000 2.141 514 L HA -0.012 4.650 4.340 0.537 0.000 0.209 514 L C 2.060 178.922 176.870 -0.014 0.000 1.094 514 L CA 1.489 56.344 54.840 0.025 0.000 0.763 514 L CB -0.453 41.668 42.059 0.103 0.000 0.908 514 L HN 0.432 nan 8.230 nan 0.000 0.437 515 I N -1.153 119.390 120.570 -0.045 0.000 2.546 515 I HA -0.197 4.295 4.170 0.537 0.000 0.255 515 I C 2.528 178.346 176.117 -0.499 0.000 1.163 515 I CA 0.693 61.903 61.300 -0.149 0.000 1.457 515 I CB -0.339 37.581 38.000 -0.132 0.000 1.092 515 I HN 0.200 nan 8.210 nan 0.000 0.434 516 R N 1.162 121.352 120.500 -0.518 0.000 2.189 516 R HA -0.156 4.506 4.340 0.537 0.000 0.223 516 R C 2.188 178.374 176.300 -0.191 0.000 1.092 516 R CA 1.045 56.854 56.100 -0.485 0.000 0.989 516 R CB 0.047 30.238 30.300 -0.182 0.000 0.876 516 R HN 0.260 nan 8.270 nan 0.000 0.457 517 K N -0.143 120.167 120.400 -0.149 0.000 2.211 517 K HA 0.026 4.668 4.320 0.537 0.000 0.201 517 K C 0.944 177.470 176.600 -0.124 0.000 1.052 517 K CA 0.773 57.000 56.287 -0.099 0.000 0.973 517 K CB 0.262 32.711 32.500 -0.084 0.000 0.766 517 K HN 0.145 nan 8.250 nan 0.000 0.466 518 N N 1.975 120.574 118.700 -0.169 0.000 2.434 518 N HA -0.097 4.965 4.740 0.537 0.000 0.196 518 N C -0.661 174.784 175.510 -0.109 0.000 1.183 518 N CA 0.485 53.417 53.050 -0.195 0.000 0.849 518 N CB 0.209 38.494 38.487 -0.336 0.000 0.992 518 N HN 0.255 nan 8.380 nan 0.000 0.460 519 D N 0.493 120.846 120.400 -0.079 0.000 2.686 519 D HA -0.236 4.726 4.640 0.537 0.000 0.235 519 D C -0.438 175.990 176.300 0.213 0.000 1.160 519 D CA 0.380 54.422 54.000 0.070 0.000 0.645 519 D CB -1.277 39.566 40.800 0.072 0.000 1.039 519 D HN 0.285 nan 8.370 nan 0.000 0.423 520 F N -3.540 116.449 119.950 0.065 0.000 3.048 520 F HA -0.325 4.524 4.527 0.536 0.000 0.287 520 F C 0.860 176.724 175.800 0.107 0.000 0.796 520 F CA 0.629 58.687 58.000 0.097 0.000 1.111 520 F CB -1.614 37.434 39.000 0.081 0.000 1.320 520 F HN 0.048 nan 8.300 nan 0.000 0.430 521 V N 2.525 122.543 119.914 0.174 0.000 2.470 521 V HA 0.033 4.475 4.120 0.537 0.000 0.276 521 V C 1.141 177.338 176.094 0.172 0.000 1.040 521 V CA 0.138 62.518 62.300 0.134 0.000 1.008 521 V CB 1.266 33.113 31.823 0.040 0.000 0.990 521 V HN 0.253 nan 8.190 nan 0.000 0.477 522 L N 4.540 125.871 121.223 0.180 0.000 2.741 522 L HA 0.158 4.820 4.340 0.537 0.000 0.237 522 L C 1.080 178.098 176.870 0.247 0.000 1.178 522 L CA -0.104 54.889 54.840 0.255 0.000 0.973 522 L CB 0.037 42.096 42.059 -0.000 0.000 1.255 522 L HN 0.799 nan 8.230 nan 0.000 0.498 523 T N -3.403 111.234 114.554 0.138 0.000 2.799 523 T HA 0.167 4.839 4.350 0.537 0.000 0.296 523 T C -1.757 173.004 174.700 0.101 0.000 0.947 523 T CA -1.481 60.667 62.100 0.081 0.000 1.141 523 T CB 1.112 69.992 68.868 0.020 0.000 0.891 523 T HN -0.105 nan 8.240 nan 0.000 0.533 524 P HA -0.031 nan 4.420 nan 0.000 0.219 524 P C 1.900 179.223 177.300 0.039 0.000 1.146 524 P CA 1.060 64.241 63.100 0.136 0.000 0.808 524 P CB -0.268 31.508 31.700 0.127 0.000 0.779 525 G N 0.278 109.077 108.800 -0.002 0.000 2.469 525 G HA2 -0.294 3.988 3.960 0.537 0.000 0.219 525 G HA3 -0.294 3.988 3.960 0.537 0.000 0.219 525 G C 1.730 176.546 174.900 -0.140 0.000 1.150 525 G CA 0.499 45.572 45.100 -0.046 0.000 0.763 525 G HN 0.158 nan 8.290 nan 0.000 0.561 526 R N -0.167 120.187 120.500 -0.243 0.000 2.133 526 R HA -0.146 4.516 4.340 0.537 0.000 0.245 526 R C 1.465 177.419 176.300 -0.576 0.000 1.137 526 R CA 1.380 57.180 56.100 -0.500 0.000 0.947 526 R CB -0.777 28.999 30.300 -0.873 0.000 0.865 526 R HN 0.544 nan 8.270 nan 0.000 0.437 527 Y N -0.383 119.664 120.300 -0.421 0.000 2.775 527 Y HA 0.322 5.194 4.550 0.537 0.000 0.349 527 Y C 0.145 175.779 175.900 -0.443 0.000 1.094 527 Y CA -0.266 57.486 58.100 -0.580 0.000 1.467 527 Y CB 0.516 38.519 38.460 -0.763 0.000 1.272 527 Y HN -0.180 nan 8.280 nan 0.000 0.515 528 V N -1.306 118.508 119.914 -0.168 0.000 2.771 528 V HA 0.526 4.968 4.120 0.537 0.000 0.278 528 V C -0.658 175.442 176.094 0.009 0.000 1.883 528 V CA -0.259 62.029 62.300 -0.020 0.000 0.867 528 V CB 1.201 33.112 31.823 0.147 0.000 1.359 528 V HN 0.437 nan 8.190 nan 0.000 0.389 529 G N 0.000 108.832 108.800 0.053 0.000 5.446 529 G HA2 0.000 4.282 3.960 0.537 0.000 0.244 529 G HA3 0.000 4.282 3.960 0.537 0.000 0.244 529 G CA 0.000 45.128 45.100 0.047 0.000 0.502 529 G HN 0.000 nan 8.290 nan 0.000 0.925