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 1nhq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIVLGSSH GGYEAVEELL NLHPDAEIQW YEKGDFISFL SSGMQLYLEG DATA SEQUENCE KVKDVNSVRY MTGEKMESRG VNVFSNTEIT AIQPKEHQVT VKDLVSGEER DATA SEQUENCE VENYDKLIIS PGAVPFELDI PGKDLDNIYL MRGRQWAIKL KQKTVDPEVN DATA SEQUENCE NVVVIGSGYI GIEAAEAFAK AGKKVTVIDI LDRPLGVYLD KEFTDVLTEE DATA SEQUENCE MEANNITIAT GETVERYEGD GRVQKVVTDK NAYDADLVVV AVGVRPNTAW DATA SEQUENCE LKGTLELHPN GLIKTDEYMR TSEPDVFAVG DATLIKYNPA DTEVNIALAT DATA SEQUENCE NARKQGRFAV KNLEEPVKPF PGVQGSSGLA VFDYKFASTG INEVMAQKLG DATA SEQUENCE KETKAVTVVE DYLMDFNPDK QKAWFKLVYD PETTQILGAQ LMSKADLTAN DATA SEQUENCE INAISLAIQA KMTIEDLAYA DFFFQPAFDK PWNIINTAAL EAVKQER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 K N 4.471 124.912 120.400 0.067 0.000 2.307 2 K HA 0.754 5.074 4.320 0.000 0.000 0.263 2 K C -1.871 174.806 176.600 0.129 0.000 0.973 2 K CA -0.572 55.776 56.287 0.101 0.000 0.846 2 K CB 1.628 34.202 32.500 0.123 0.000 1.100 2 K HN 0.563 nan 8.250 nan 0.000 0.438 3 V N 6.044 126.021 119.914 0.105 0.000 2.495 3 V HA 0.462 4.583 4.120 0.000 0.000 0.298 3 V C -0.171 176.004 176.094 0.135 0.000 1.031 3 V CA -0.868 61.489 62.300 0.095 0.000 0.871 3 V CB 1.656 33.486 31.823 0.012 0.000 0.988 3 V HN 0.726 nan 8.190 nan 0.000 0.432 4 I N 4.199 124.847 120.570 0.131 0.000 2.404 4 I HA 0.524 4.694 4.170 0.000 0.000 0.293 4 I C -0.756 175.455 176.117 0.157 0.000 0.992 4 I CA -0.793 60.626 61.300 0.197 0.000 1.149 4 I CB 2.103 40.201 38.000 0.163 0.000 1.315 4 I HN 0.279 nan 8.210 nan 0.000 0.446 5 V N 7.126 127.207 119.914 0.278 0.000 2.448 5 V HA 0.362 4.482 4.120 0.000 0.000 0.295 5 V C -0.246 176.105 176.094 0.429 0.000 1.025 5 V CA -0.645 61.827 62.300 0.286 0.000 0.859 5 V CB 2.059 34.023 31.823 0.235 0.000 0.988 5 V HN 0.497 nan 8.190 nan 0.000 0.431 6 L N 5.214 126.622 121.223 0.308 0.000 2.264 6 L HA 0.865 5.205 4.340 0.000 0.000 0.289 6 L C 0.359 177.402 176.870 0.290 0.000 1.044 6 L CA 0.474 55.483 54.840 0.281 0.000 0.807 6 L CB 0.838 43.014 42.059 0.195 0.000 1.192 6 L HN 0.960 nan 8.230 nan 0.000 0.425 7 G N 2.393 111.340 108.800 0.244 0.000 3.069 7 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 7 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 7 G C 0.004 175.057 174.900 0.255 0.000 1.161 7 G CA -0.156 45.062 45.100 0.196 0.000 0.804 7 G HN 0.949 nan 8.290 nan 0.000 0.608 8 S N 0.112 115.826 115.700 0.023 0.000 2.572 8 S HA 0.607 5.078 4.470 0.000 0.000 0.228 8 S C 1.169 175.929 174.600 0.267 0.000 0.963 8 S CA 0.981 59.179 58.200 -0.004 0.000 0.939 8 S CB 0.643 63.464 63.200 -0.631 0.000 0.804 8 S HN 1.548 nan 8.310 nan 0.000 0.480 9 S N 0.208 116.076 115.700 0.280 0.000 2.623 9 S HA 0.323 4.793 4.470 0.000 0.000 0.278 9 S C 1.335 176.172 174.600 0.395 0.000 1.148 9 S CA -0.433 57.928 58.200 0.269 0.000 1.028 9 S CB 0.156 63.493 63.200 0.228 0.000 1.145 9 S HN 0.487 nan 8.310 nan 0.000 0.523 10 H N 0.226 119.539 119.070 0.404 0.000 2.357 10 H HA -0.115 4.441 4.556 0.000 0.000 0.296 10 H C 2.059 177.559 175.328 0.286 0.000 1.108 10 H CA 1.813 58.048 56.048 0.312 0.000 1.273 10 H CB -0.902 28.954 29.762 0.157 0.000 1.367 10 H HN 0.704 nan 8.280 nan 0.000 0.498 11 G N -0.184 108.828 108.800 0.354 0.000 2.394 11 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 11 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 11 G C 2.048 177.095 174.900 0.245 0.000 1.176 11 G CA 0.737 45.986 45.100 0.249 0.000 0.786 11 G HN 0.497 nan 8.290 nan 0.000 0.533 12 G N -0.219 108.780 108.800 0.331 0.000 2.394 12 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 12 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 12 G C 1.633 176.730 174.900 0.328 0.000 1.165 12 G CA 1.065 46.393 45.100 0.380 0.000 0.784 12 G HN 0.388 nan 8.290 nan 0.000 0.535 13 Y N 1.653 122.175 120.300 0.371 0.000 2.128 13 Y HA -0.139 4.411 4.550 0.000 0.000 0.284 13 Y C 2.664 178.568 175.900 0.007 0.000 1.154 13 Y CA 2.141 60.368 58.100 0.211 0.000 1.149 13 Y CB -0.026 38.715 38.460 0.468 0.000 0.976 13 Y HN 0.172 nan 8.280 nan 0.000 0.505 14 E N 0.198 120.281 120.200 -0.195 0.000 2.208 14 E HA -0.099 4.251 4.350 0.000 0.000 0.193 14 E C 2.371 178.835 176.600 -0.227 0.000 0.988 14 E CA 0.869 57.089 56.400 -0.300 0.000 0.828 14 E CB -0.496 29.179 29.700 -0.042 0.000 0.763 14 E HN 0.594 nan 8.360 nan 0.000 0.478 15 A N 0.965 123.704 122.820 -0.134 0.000 1.902 15 A HA -0.140 4.180 4.320 0.000 0.000 0.217 15 A C 2.585 180.038 177.584 -0.219 0.000 1.181 15 A CA 1.360 53.322 52.037 -0.125 0.000 0.623 15 A CB -0.649 18.320 19.000 -0.052 0.000 0.818 15 A HN 0.134 nan 8.150 nan 0.000 0.443 16 V N 0.291 119.991 119.914 -0.357 0.000 2.343 16 V HA -0.222 3.898 4.120 0.000 0.000 0.247 16 V C 2.595 178.462 176.094 -0.379 0.000 1.051 16 V CA 2.127 64.158 62.300 -0.449 0.000 1.036 16 V CB -0.718 30.603 31.823 -0.836 0.000 0.654 16 V HN 0.521 nan 8.190 nan 0.000 0.451 17 E N -0.026 119.896 120.200 -0.462 0.000 2.058 17 E HA -0.266 4.084 4.350 0.000 0.000 0.194 17 E C 2.232 178.701 176.600 -0.218 0.000 0.997 17 E CA 1.600 57.789 56.400 -0.352 0.000 0.801 17 E CB -0.195 29.252 29.700 -0.423 0.000 0.746 17 E HN 0.643 nan 8.360 nan 0.000 0.450 18 E N 0.649 120.732 120.200 -0.195 0.000 2.208 18 E HA -0.056 4.294 4.350 0.000 0.000 0.193 18 E C 2.165 178.704 176.600 -0.102 0.000 0.988 18 E CA 0.357 56.675 56.400 -0.136 0.000 0.828 18 E CB -0.176 29.451 29.700 -0.123 0.000 0.763 18 E HN 0.157 nan 8.360 nan 0.000 0.478 19 L N -0.328 120.836 121.223 -0.098 0.000 2.083 19 L HA -0.156 4.184 4.340 0.000 0.000 0.209 19 L C 2.004 178.855 176.870 -0.033 0.000 1.083 19 L CA 0.413 55.237 54.840 -0.027 0.000 0.752 19 L CB -0.298 41.726 42.059 -0.059 0.000 0.899 19 L HN 0.246 nan 8.230 nan 0.000 0.433 20 L N 0.408 121.578 121.223 -0.087 0.000 2.141 20 L HA -0.180 4.160 4.340 0.000 0.000 0.209 20 L C 2.231 179.060 176.870 -0.069 0.000 1.094 20 L CA 1.764 56.559 54.840 -0.075 0.000 0.763 20 L CB -0.942 41.057 42.059 -0.100 0.000 0.908 20 L HN 0.535 nan 8.230 nan 0.000 0.437 21 N N -1.930 116.719 118.700 -0.086 0.000 2.325 21 N HA -0.041 4.699 4.740 0.000 0.000 0.182 21 N C 1.496 176.936 175.510 -0.116 0.000 1.088 21 N CA 0.315 53.313 53.050 -0.087 0.000 0.879 21 N CB 0.235 38.672 38.487 -0.084 0.000 0.983 21 N HN 0.343 nan 8.380 nan 0.000 0.471 22 L N -0.534 120.602 121.223 -0.145 0.000 2.575 22 L HA 0.199 4.539 4.340 0.000 0.000 0.228 22 L C 0.038 176.625 176.870 -0.471 0.000 1.075 22 L CA 0.372 55.042 54.840 -0.284 0.000 0.867 22 L CB 0.169 42.043 42.059 -0.309 0.000 1.097 22 L HN 0.172 nan 8.230 nan 0.000 0.485 23 H N -1.380 117.654 119.070 -0.060 0.000 2.511 23 H HA 0.173 4.729 4.556 0.000 0.000 0.228 23 H C -1.963 173.341 175.328 -0.040 0.000 1.424 23 H CA -1.078 54.943 56.048 -0.045 0.000 1.321 23 H CB 0.603 30.338 29.762 -0.044 0.000 1.720 23 H HN -0.078 nan 8.280 nan 0.000 0.512 24 P HA -0.183 nan 4.420 nan 0.000 0.219 24 P C 1.281 178.593 177.300 0.020 0.000 1.146 24 P CA 1.233 64.337 63.100 0.006 0.000 0.808 24 P CB 0.346 32.036 31.700 -0.016 0.000 0.779 25 D N -0.691 119.732 120.400 0.038 0.000 2.312 25 D HA -0.024 4.616 4.640 0.000 0.000 0.211 25 D C 0.766 177.090 176.300 0.041 0.000 0.964 25 D CA 0.128 54.150 54.000 0.037 0.000 0.877 25 D CB -0.328 40.498 40.800 0.044 0.000 0.924 25 D HN 0.058 nan 8.370 nan 0.000 0.515 26 A N 0.921 123.772 122.820 0.051 0.000 2.386 26 A HA 0.147 4.467 4.320 0.000 0.000 0.248 26 A C 0.178 177.782 177.584 0.033 0.000 1.082 26 A CA -0.379 51.679 52.037 0.035 0.000 0.789 26 A CB 0.444 19.454 19.000 0.018 0.000 1.025 26 A HN 0.220 nan 8.150 nan 0.000 0.490 27 E N 1.157 121.382 120.200 0.042 0.000 2.130 27 E HA 0.469 4.819 4.350 0.000 0.000 0.284 27 E C -1.263 175.380 176.600 0.072 0.000 1.018 27 E CA -0.159 56.276 56.400 0.058 0.000 0.817 27 E CB 0.337 30.080 29.700 0.071 0.000 1.078 27 E HN 0.504 nan 8.360 nan 0.000 0.396 28 I N 4.398 125.010 120.570 0.069 0.000 2.406 28 I HA 0.207 4.377 4.170 0.000 0.000 0.290 28 I C -0.225 175.973 176.117 0.136 0.000 0.999 28 I CA -0.626 60.721 61.300 0.077 0.000 1.124 28 I CB 1.782 39.789 38.000 0.012 0.000 1.289 28 I HN 0.431 nan 8.210 nan 0.000 0.441 29 Q N 4.954 124.885 119.800 0.218 0.000 2.312 29 Q HA 0.364 4.704 4.340 0.000 0.000 0.263 29 Q C -1.608 174.617 176.000 0.374 0.000 0.995 29 Q CA -0.741 55.249 55.803 0.313 0.000 0.853 29 Q CB 2.939 31.928 28.738 0.419 0.000 1.300 29 Q HN 0.511 nan 8.270 nan 0.000 0.448 30 W N 3.481 124.830 121.300 0.083 0.000 2.475 30 W HA 0.407 5.067 4.660 0.000 0.000 0.320 30 W C -1.882 174.670 176.519 0.056 0.000 1.022 30 W CA -1.122 56.286 57.345 0.106 0.000 1.240 30 W CB 0.638 30.132 29.460 0.056 0.000 1.328 30 W HN 0.539 nan 8.180 nan 0.000 0.439 31 Y N 3.739 124.181 120.300 0.237 0.000 2.387 31 Y HA 0.450 5.000 4.550 0.000 0.000 0.336 31 Y C 0.020 175.851 175.900 -0.114 0.000 1.067 31 Y CA -0.661 57.486 58.100 0.079 0.000 1.114 31 Y CB 2.013 40.510 38.460 0.062 0.000 1.208 31 Y HN 0.305 nan 8.280 nan 0.000 0.458 32 E N 2.156 122.356 120.200 -0.001 0.000 2.274 32 E HA 0.236 4.586 4.350 0.000 0.000 0.269 32 E C -0.247 176.335 176.600 -0.031 0.000 0.891 32 E CA -0.842 55.503 56.400 -0.091 0.000 0.784 32 E CB 1.031 30.574 29.700 -0.261 0.000 1.225 32 E HN 0.624 nan 8.360 nan 0.000 0.412 33 K N 2.208 122.590 120.400 -0.031 0.000 2.288 33 K HA 0.150 4.470 4.320 0.000 0.000 0.201 33 K C 0.866 177.438 176.600 -0.047 0.000 1.048 33 K CA 0.664 56.926 56.287 -0.041 0.000 0.956 33 K CB 0.156 32.610 32.500 -0.076 0.000 0.746 33 K HN 0.336 nan 8.250 nan 0.000 0.461 34 G N 1.444 110.214 108.800 -0.050 0.000 2.580 34 G HA2 -0.010 3.950 3.960 0.000 0.000 0.278 34 G HA3 -0.010 3.950 3.960 0.000 0.000 0.278 34 G C -0.401 174.472 174.900 -0.046 0.000 1.212 34 G CA -0.065 45.008 45.100 -0.046 0.000 0.939 34 G HN 0.284 nan 8.290 nan 0.000 0.513 35 D N -1.791 118.590 120.400 -0.031 0.000 2.323 35 D HA 0.028 4.668 4.640 0.000 0.000 0.209 35 D C 0.084 176.399 176.300 0.024 0.000 0.973 35 D CA 0.094 54.083 54.000 -0.019 0.000 0.874 35 D CB 0.052 40.837 40.800 -0.025 0.000 0.930 35 D HN 0.084 nan 8.370 nan 0.000 0.521 36 F N 0.824 120.688 119.950 -0.143 0.000 2.507 36 F HA 0.394 4.921 4.527 0.000 0.000 0.325 36 F C -0.722 174.982 175.800 -0.160 0.000 1.116 36 F CA -1.390 56.525 58.000 -0.143 0.000 0.930 36 F CB 1.111 40.021 39.000 -0.150 0.000 1.146 36 F HN -0.249 nan 8.300 nan 0.000 0.447 37 I N 4.951 125.283 120.570 -0.397 0.000 2.416 37 I HA 0.110 4.280 4.170 0.000 0.000 0.288 37 I C 0.655 176.588 176.117 -0.306 0.000 1.051 37 I CA -0.018 61.055 61.300 -0.379 0.000 1.375 37 I CB 0.660 38.388 38.000 -0.453 0.000 1.407 37 I HN 0.775 nan 8.210 nan 0.000 0.516 38 S N 4.722 120.276 115.700 -0.244 0.000 3.631 38 S HA -0.252 4.218 4.470 0.000 0.000 0.366 38 S C 0.016 174.410 174.600 -0.344 0.000 0.993 38 S CA 0.305 58.227 58.200 -0.463 0.000 1.167 38 S CB -1.750 60.935 63.200 -0.859 0.000 0.909 38 S HN 0.548 nan 8.310 nan 0.000 0.478 39 F N 1.386 121.326 119.950 -0.017 0.000 2.484 39 F HA 0.459 4.986 4.527 0.000 0.000 0.360 39 F C 0.297 176.084 175.800 -0.022 0.000 1.101 39 F CA -0.889 57.134 58.000 0.037 0.000 1.251 39 F CB 0.466 39.412 39.000 -0.090 0.000 1.132 39 F HN 0.242 nan 8.300 nan 0.000 0.570 40 L N 6.284 127.092 121.223 -0.692 0.000 2.302 40 L HA 0.247 4.587 4.340 0.000 0.000 0.285 40 L C 0.828 177.386 176.870 -0.520 0.000 1.090 40 L CA 0.476 55.111 54.840 -0.342 0.000 0.866 40 L CB 0.309 42.300 42.059 -0.113 0.000 1.244 40 L HN 0.765 nan 8.230 nan 0.000 0.435 41 S N 0.687 116.315 115.700 -0.120 0.000 2.447 41 S HA -0.132 4.338 4.470 0.000 0.000 0.233 41 S C 1.864 176.504 174.600 0.066 0.000 1.006 41 S CA 1.317 59.557 58.200 0.067 0.000 0.957 41 S CB -0.020 63.325 63.200 0.242 0.000 0.773 41 S HN 0.826 nan 8.310 nan 0.000 0.507 42 S N 0.981 116.727 115.700 0.078 0.000 2.440 42 S HA -0.053 4.417 4.470 0.000 0.000 0.238 42 S C 1.828 176.448 174.600 0.033 0.000 1.010 42 S CA 1.008 59.255 58.200 0.078 0.000 0.972 42 S CB -0.346 62.904 63.200 0.083 0.000 0.774 42 S HN 0.659 nan 8.310 nan 0.000 0.501 43 G N 0.347 109.125 108.800 -0.036 0.000 3.189 43 G HA2 0.163 4.123 3.960 0.000 0.000 0.225 43 G HA3 0.163 4.123 3.960 0.000 0.000 0.225 43 G C 0.961 175.870 174.900 0.015 0.000 1.159 43 G CA -0.289 44.789 45.100 -0.036 0.000 0.763 43 G HN 0.391 nan 8.290 nan 0.000 0.549 44 M N -0.294 119.345 119.600 0.064 0.000 2.159 44 M HA -0.084 4.396 4.480 0.000 0.000 0.263 44 M C 2.505 178.905 176.300 0.167 0.000 1.063 44 M CA 1.442 56.860 55.300 0.197 0.000 1.110 44 M CB -0.002 32.741 32.600 0.239 0.000 1.374 44 M HN 0.380 nan 8.290 nan 0.000 0.411 45 Q N 0.313 120.159 119.800 0.076 0.000 2.124 45 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 45 Q C 1.928 177.922 176.000 -0.010 0.000 0.977 45 Q CA 1.436 57.243 55.803 0.007 0.000 0.850 45 Q CB -0.138 28.577 28.738 -0.038 0.000 0.901 45 Q HN 0.588 nan 8.270 nan 0.000 0.429 46 L N -0.250 120.984 121.223 0.018 0.000 2.083 46 L HA -0.209 4.131 4.340 0.000 0.000 0.209 46 L C 2.426 179.333 176.870 0.061 0.000 1.083 46 L CA 1.343 56.194 54.840 0.018 0.000 0.752 46 L CB -0.579 41.496 42.059 0.026 0.000 0.899 46 L HN 0.369 nan 8.230 nan 0.000 0.433 47 Y N 0.663 120.954 120.300 -0.015 0.000 2.163 47 Y HA -0.184 4.366 4.550 0.000 0.000 0.288 47 Y C 2.271 178.158 175.900 -0.022 0.000 1.136 47 Y CA 1.326 59.426 58.100 0.000 0.000 1.147 47 Y CB -0.322 38.164 38.460 0.043 0.000 0.987 47 Y HN -0.026 nan 8.280 nan 0.000 0.509 48 L N 0.120 121.195 121.223 -0.247 0.000 2.131 48 L HA -0.195 4.145 4.340 0.000 0.000 0.210 48 L C 1.993 178.676 176.870 -0.312 0.000 1.092 48 L CA 1.752 56.367 54.840 -0.376 0.000 0.759 48 L CB -0.518 41.396 42.059 -0.242 0.000 0.903 48 L HN 0.271 nan 8.230 nan 0.000 0.435 49 E N -0.373 119.706 120.200 -0.202 0.000 2.502 49 E HA 0.023 4.373 4.350 0.000 0.000 0.194 49 E C 1.316 177.838 176.600 -0.130 0.000 1.062 49 E CA 0.453 56.755 56.400 -0.163 0.000 0.867 49 E CB 0.213 29.837 29.700 -0.127 0.000 0.888 49 E HN 0.557 nan 8.360 nan 0.000 0.510 50 G N 1.719 110.436 108.800 -0.137 0.000 2.157 50 G HA2 -0.288 3.672 3.960 0.000 0.000 0.248 50 G HA3 -0.288 3.672 3.960 0.000 0.000 0.248 50 G C 1.069 175.951 174.900 -0.030 0.000 0.979 50 G CA 0.429 45.475 45.100 -0.090 0.000 0.650 50 G HN 0.092 nan 8.290 nan 0.000 0.529 51 K N -0.270 120.119 120.400 -0.018 0.000 2.103 51 K HA 0.181 4.501 4.320 0.000 0.000 0.204 51 K C 0.986 177.606 176.600 0.033 0.000 1.052 51 K CA 1.251 57.539 56.287 0.003 0.000 0.945 51 K CB -0.072 32.425 32.500 -0.004 0.000 0.722 51 K HN 0.383 nan 8.250 nan 0.000 0.443 52 V N 1.662 121.620 119.914 0.073 0.000 2.417 52 V HA 0.147 4.267 4.120 0.000 0.000 0.291 52 V C 0.510 176.711 176.094 0.178 0.000 1.024 52 V CA -0.430 61.937 62.300 0.112 0.000 0.861 52 V CB 1.816 33.716 31.823 0.127 0.000 0.985 52 V HN -0.012 nan 8.190 nan 0.000 0.436 53 K N 1.497 121.980 120.400 0.138 0.000 2.166 53 K HA 0.101 4.421 4.320 0.000 0.000 0.201 53 K C 0.556 177.278 176.600 0.203 0.000 1.052 53 K CA 0.473 56.852 56.287 0.153 0.000 0.969 53 K CB 0.063 32.614 32.500 0.084 0.000 0.761 53 K HN 0.695 nan 8.250 nan 0.000 0.459 54 D N 0.099 120.576 120.400 0.128 0.000 2.359 54 D HA 0.011 4.651 4.640 0.000 0.000 0.230 54 D C 0.771 177.052 176.300 -0.031 0.000 1.118 54 D CA -0.179 53.861 54.000 0.067 0.000 0.844 54 D CB 1.484 42.312 40.800 0.047 0.000 1.059 54 D HN -0.169 nan 8.370 nan 0.000 0.493 55 V N 4.818 124.614 119.914 -0.197 0.000 2.490 55 V HA -0.181 3.939 4.120 0.000 0.000 0.250 55 V C 1.367 177.365 176.094 -0.161 0.000 1.061 55 V CA 1.564 63.568 62.300 -0.492 0.000 1.064 55 V CB -0.381 30.994 31.823 -0.747 0.000 0.670 55 V HN 0.551 nan 8.190 nan 0.000 0.461 56 N N 0.570 119.240 118.700 -0.050 0.000 2.512 56 N HA -0.061 4.679 4.740 0.000 0.000 0.183 56 N C 1.783 177.420 175.510 0.211 0.000 1.073 56 N CA 1.346 54.481 53.050 0.142 0.000 0.911 56 N CB -0.034 38.558 38.487 0.174 0.000 0.964 56 N HN 0.733 nan 8.380 nan 0.000 0.447 57 S N -0.879 114.876 115.700 0.091 0.000 2.575 57 S HA 0.090 4.560 4.470 0.000 0.000 0.215 57 S C 0.790 175.418 174.600 0.045 0.000 0.966 57 S CA -0.324 57.919 58.200 0.072 0.000 0.911 57 S CB -0.038 63.188 63.200 0.043 0.000 0.780 57 S HN -0.098 nan 8.310 nan 0.000 0.514 58 V N 4.177 124.099 119.914 0.014 0.000 2.071 58 V HA 0.433 4.553 4.120 0.000 0.000 0.254 58 V C 0.359 176.340 176.094 -0.187 0.000 1.456 58 V CA -0.306 61.917 62.300 -0.129 0.000 1.383 58 V CB -1.603 30.060 31.823 -0.266 0.000 1.433 58 V HN 0.689 nan 8.190 nan 0.000 0.499 59 R N 1.755 122.223 120.500 -0.053 0.000 2.747 59 R HA 0.523 4.863 4.340 0.000 0.000 0.272 59 R C -0.509 175.751 176.300 -0.067 0.000 1.032 59 R CA -0.836 55.203 56.100 -0.100 0.000 0.896 59 R CB 1.007 31.331 30.300 0.039 0.000 1.253 59 R HN 0.138 nan 8.270 nan 0.000 0.461 60 Y N -1.169 119.055 120.300 -0.128 0.000 2.563 60 Y HA 0.583 5.133 4.550 0.000 0.000 0.250 60 Y C -0.342 175.429 175.900 -0.216 0.000 1.126 60 Y CA -0.846 57.148 58.100 -0.176 0.000 1.231 60 Y CB 0.901 39.215 38.460 -0.244 0.000 1.288 60 Y HN 0.486 nan 8.280 nan 0.000 0.537 61 M N 1.588 121.001 119.600 -0.311 0.000 2.643 61 M HA 0.577 5.057 4.480 0.000 0.000 0.276 61 M C -1.399 174.801 176.300 -0.167 0.000 1.200 61 M CA -0.686 54.529 55.300 -0.143 0.000 0.863 61 M CB 1.822 34.389 32.600 -0.056 0.000 1.711 61 M HN 0.255 nan 8.290 nan 0.000 0.492 62 T N -0.584 113.922 114.554 -0.079 0.000 2.916 62 T HA 0.710 5.060 4.350 0.000 0.000 0.292 62 T C 0.683 175.354 174.700 -0.047 0.000 1.055 62 T CA -0.304 61.708 62.100 -0.147 0.000 1.009 62 T CB 1.529 70.311 68.868 -0.144 0.000 1.118 62 T HN 0.892 nan 8.240 nan 0.000 0.497 63 G N -0.077 108.654 108.800 -0.115 0.000 2.418 63 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 63 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 63 G C 1.120 176.003 174.900 -0.028 0.000 1.158 63 G CA 0.985 46.051 45.100 -0.057 0.000 0.771 63 G HN 0.928 nan 8.290 nan 0.000 0.545 64 E N 0.274 120.437 120.200 -0.061 0.000 2.070 64 E HA -0.250 4.100 4.350 0.000 0.000 0.197 64 E C 2.365 178.954 176.600 -0.018 0.000 1.004 64 E CA 1.624 57.996 56.400 -0.047 0.000 0.805 64 E CB -0.088 29.578 29.700 -0.057 0.000 0.744 64 E HN 0.332 nan 8.360 nan 0.000 0.451 65 K N 0.057 120.456 120.400 -0.003 0.000 2.057 65 K HA -0.130 4.190 4.320 0.000 0.000 0.207 65 K C 2.056 178.678 176.600 0.037 0.000 1.049 65 K CA 1.567 57.865 56.287 0.018 0.000 0.931 65 K CB -0.144 32.374 32.500 0.030 0.000 0.714 65 K HN 0.127 nan 8.250 nan 0.000 0.440 66 M N 1.029 120.674 119.600 0.076 0.000 2.175 66 M HA -0.089 4.391 4.480 0.000 0.000 0.264 66 M C 1.740 178.061 176.300 0.035 0.000 1.063 66 M CA 1.571 56.919 55.300 0.080 0.000 1.119 66 M CB -0.672 32.046 32.600 0.196 0.000 1.377 66 M HN 0.275 nan 8.290 nan 0.000 0.415 67 E N -0.436 119.774 120.200 0.017 0.000 2.106 67 E HA -0.112 4.238 4.350 0.000 0.000 0.192 67 E C 1.970 178.558 176.600 -0.019 0.000 0.984 67 E CA 1.257 57.644 56.400 -0.020 0.000 0.806 67 E CB -0.078 29.593 29.700 -0.049 0.000 0.750 67 E HN 0.428 nan 8.360 nan 0.000 0.458 68 S N 0.822 116.515 115.700 -0.012 0.000 2.419 68 S HA -0.100 4.370 4.470 0.000 0.000 0.235 68 S C 1.626 176.220 174.600 -0.010 0.000 1.019 68 S CA 0.844 59.037 58.200 -0.011 0.000 0.982 68 S CB -0.095 63.100 63.200 -0.007 0.000 0.789 68 S HN 0.214 nan 8.310 nan 0.000 0.490 69 R N 0.313 120.808 120.500 -0.008 0.000 2.334 69 R HA 0.192 4.532 4.340 0.000 0.000 0.220 69 R C 1.253 177.542 176.300 -0.018 0.000 0.917 69 R CA 0.468 56.560 56.100 -0.014 0.000 1.073 69 R CB 0.085 30.375 30.300 -0.017 0.000 1.056 69 R HN 0.462 nan 8.270 nan 0.000 0.506 70 G N 0.850 109.640 108.800 -0.017 0.000 2.132 70 G HA2 -0.236 3.724 3.960 0.000 0.000 0.234 70 G HA3 -0.236 3.724 3.960 0.000 0.000 0.234 70 G C 0.101 174.992 174.900 -0.015 0.000 0.989 70 G CA -0.077 45.013 45.100 -0.016 0.000 0.676 70 G HN 0.136 nan 8.290 nan 0.000 0.522 71 V N 0.336 120.240 119.914 -0.016 0.000 2.567 71 V HA 0.381 4.501 4.120 0.000 0.000 0.289 71 V C 0.585 176.667 176.094 -0.020 0.000 1.049 71 V CA -0.617 61.680 62.300 -0.005 0.000 0.969 71 V CB 1.539 33.356 31.823 -0.008 0.000 0.995 71 V HN 0.377 nan 8.190 nan 0.000 0.471 72 N N 2.619 121.303 118.700 -0.027 0.000 2.415 72 N HA 0.368 5.108 4.740 0.000 0.000 0.246 72 N C -0.763 174.577 175.510 -0.283 0.000 1.078 72 N CA -0.250 52.686 53.050 -0.190 0.000 0.942 72 N CB 1.131 39.551 38.487 -0.112 0.000 1.140 72 N HN 0.471 nan 8.380 nan 0.000 0.501 73 V N 3.196 122.900 119.914 -0.351 0.000 2.439 73 V HA 0.358 4.478 4.120 0.000 0.000 0.282 73 V C -0.460 175.289 176.094 -0.574 0.000 1.039 73 V CA -0.425 61.727 62.300 -0.246 0.000 0.913 73 V CB 0.310 32.084 31.823 -0.082 0.000 0.983 73 V HN 0.487 nan 8.190 nan 0.000 0.460 74 F N 3.025 122.805 119.950 -0.284 0.000 2.443 74 F HA 0.427 4.954 4.527 0.000 0.000 0.369 74 F C 0.769 176.445 175.800 -0.206 0.000 1.090 74 F CA -0.463 57.370 58.000 -0.278 0.000 1.129 74 F CB 1.423 40.142 39.000 -0.468 0.000 1.367 74 F HN 0.518 nan 8.300 nan 0.000 0.465 75 S N 1.385 117.054 115.700 -0.053 0.000 2.652 75 S HA 0.317 4.787 4.470 0.000 0.000 0.270 75 S C 0.568 175.163 174.600 -0.008 0.000 1.243 75 S CA -0.750 57.406 58.200 -0.073 0.000 0.999 75 S CB 0.846 63.969 63.200 -0.129 0.000 0.973 75 S HN 0.670 nan 8.310 nan 0.000 0.544 76 N N -0.425 118.263 118.700 -0.020 0.000 2.725 76 N HA -0.135 4.605 4.740 0.000 0.000 0.249 76 N C -0.981 174.544 175.510 0.024 0.000 1.103 76 N CA 1.325 54.370 53.050 -0.008 0.000 0.707 76 N CB -1.674 36.806 38.487 -0.013 0.000 1.043 76 N HN 0.781 nan 8.380 nan 0.000 0.553 77 T N 0.456 115.046 114.554 0.060 0.000 2.881 77 T HA 0.313 4.663 4.350 0.000 0.000 0.291 77 T C -0.190 174.557 174.700 0.078 0.000 0.990 77 T CA -0.591 61.572 62.100 0.105 0.000 0.976 77 T CB 2.731 71.737 68.868 0.230 0.000 0.970 77 T HN 0.130 nan 8.240 nan 0.000 0.438 78 E N 3.262 123.449 120.200 -0.021 0.000 2.191 78 E HA 0.471 4.821 4.350 0.000 0.000 0.278 78 E C -0.710 175.771 176.600 -0.199 0.000 0.972 78 E CA -0.725 55.603 56.400 -0.119 0.000 0.804 78 E CB 0.948 30.554 29.700 -0.157 0.000 1.110 78 E HN 0.544 nan 8.360 nan 0.000 0.394 79 I N 4.378 124.772 120.570 -0.292 0.000 2.337 79 I HA 0.047 4.217 4.170 0.000 0.000 0.291 79 I C 0.961 176.834 176.117 -0.408 0.000 1.046 79 I CA -0.008 61.100 61.300 -0.320 0.000 1.324 79 I CB 1.361 39.194 38.000 -0.277 0.000 1.409 79 I HN 0.670 nan 8.210 nan 0.000 0.494 80 T N 5.074 119.494 114.554 -0.223 0.000 3.009 80 T HA 0.255 4.605 4.350 0.000 0.000 0.258 80 T C 0.462 175.220 174.700 0.096 0.000 1.063 80 T CA 0.448 62.458 62.100 -0.149 0.000 1.139 80 T CB 0.288 69.101 68.868 -0.091 0.000 0.890 80 T HN 0.732 nan 8.240 nan 0.000 0.471 81 A N 0.250 123.182 122.820 0.186 0.000 2.608 81 A HA 0.725 5.045 4.320 0.000 0.000 0.292 81 A C -1.874 175.842 177.584 0.221 0.000 1.066 81 A CA -0.775 51.434 52.037 0.287 0.000 0.676 81 A CB 0.989 20.080 19.000 0.151 0.000 1.277 81 A HN 0.253 nan 8.150 nan 0.000 0.413 82 I N 0.469 121.139 120.570 0.166 0.000 2.474 82 I HA 0.427 4.597 4.170 0.000 0.000 0.294 82 I C -0.784 175.378 176.117 0.074 0.000 1.005 82 I CA -0.633 60.736 61.300 0.116 0.000 1.113 82 I CB 2.269 40.298 38.000 0.049 0.000 1.289 82 I HN 0.631 nan 8.210 nan 0.000 0.436 83 Q N 6.927 126.780 119.800 0.089 0.000 2.626 83 Q HA 0.288 4.628 4.340 0.000 0.000 0.239 83 Q C -2.056 173.967 176.000 0.038 0.000 1.101 83 Q CA -1.601 54.230 55.803 0.047 0.000 0.918 83 Q CB 1.005 29.765 28.738 0.035 0.000 1.151 83 Q HN 0.305 nan 8.270 nan 0.000 0.531 84 P HA -0.179 nan 4.420 nan 0.000 0.217 84 P C 0.555 177.812 177.300 -0.071 0.000 1.150 84 P CA 1.218 64.302 63.100 -0.026 0.000 0.832 84 P CB 0.449 32.122 31.700 -0.045 0.000 0.787 85 K N -0.084 120.318 120.400 0.004 0.000 2.025 85 K HA -0.113 4.207 4.320 0.000 0.000 0.207 85 K C 1.701 178.396 176.600 0.159 0.000 1.049 85 K CA 1.231 57.560 56.287 0.070 0.000 0.933 85 K CB -0.284 32.238 32.500 0.036 0.000 0.714 85 K HN 0.259 nan 8.250 nan 0.000 0.438 86 E N 0.268 120.515 120.200 0.078 0.000 2.489 86 E HA -0.075 4.275 4.350 0.000 0.000 0.193 86 E C -0.576 176.044 176.600 0.034 0.000 1.057 86 E CA 0.251 56.681 56.400 0.051 0.000 0.866 86 E CB -0.530 29.171 29.700 0.001 0.000 0.916 86 E HN 0.363 nan 8.360 nan 0.000 0.500 87 H N 0.587 119.498 119.070 -0.265 0.000 2.750 87 H HA -0.146 4.410 4.556 0.000 0.000 0.327 87 H C -0.555 174.261 175.328 -0.852 0.000 1.199 87 H CA 0.731 56.336 56.048 -0.739 0.000 1.149 87 H CB -1.476 27.855 29.762 -0.717 0.000 1.543 87 H HN 0.387 nan 8.280 nan 0.000 0.427 88 Q N -0.062 119.590 119.800 -0.247 0.000 2.423 88 Q HA 0.682 5.022 4.340 0.000 0.000 0.278 88 Q C -0.264 175.855 176.000 0.199 0.000 1.097 88 Q CA -0.886 54.907 55.803 -0.016 0.000 0.809 88 Q CB 3.495 32.229 28.738 -0.007 0.000 1.391 88 Q HN 0.199 nan 8.270 nan 0.000 0.428 89 V N -2.290 117.731 119.914 0.179 0.000 2.876 89 V HA 0.800 4.920 4.120 0.000 0.000 0.312 89 V C -0.474 175.632 176.094 0.021 0.000 1.085 89 V CA -0.778 61.589 62.300 0.111 0.000 0.945 89 V CB 1.725 33.577 31.823 0.049 0.000 1.017 89 V HN 0.809 nan 8.190 nan 0.000 0.428 90 T N 2.549 117.105 114.554 0.004 0.000 2.795 90 T HA 0.713 5.063 4.350 0.000 0.000 0.282 90 T C -0.401 174.247 174.700 -0.086 0.000 0.980 90 T CA -0.006 62.077 62.100 -0.028 0.000 1.012 90 T CB 1.079 69.946 68.868 -0.003 0.000 0.936 90 T HN 1.952 nan 8.240 nan 0.000 0.457 91 V N 2.340 122.187 119.914 -0.111 0.000 2.715 91 V HA 0.777 4.897 4.120 0.000 0.000 0.310 91 V C -0.626 175.421 176.094 -0.079 0.000 1.054 91 V CA -1.118 61.092 62.300 -0.151 0.000 0.928 91 V CB 1.751 33.441 31.823 -0.220 0.000 1.007 91 V HN 1.030 nan 8.190 nan 0.000 0.437 92 K N 2.347 122.705 120.400 -0.070 0.000 2.463 92 K HA 0.347 4.667 4.320 0.000 0.000 0.255 92 K C -1.184 175.407 176.600 -0.015 0.000 0.942 92 K CA -0.518 55.745 56.287 -0.040 0.000 0.814 92 K CB 1.564 34.033 32.500 -0.052 0.000 1.122 92 K HN 0.972 nan 8.250 nan 0.000 0.425 93 D N 5.121 125.524 120.400 0.005 0.000 2.338 93 D HA 0.024 4.664 4.640 0.000 0.000 0.255 93 D C 0.959 177.262 176.300 0.004 0.000 1.237 93 D CA -0.239 53.775 54.000 0.024 0.000 0.883 93 D CB 1.001 41.823 40.800 0.036 0.000 1.087 93 D HN 0.447 nan 8.370 nan 0.000 0.485 94 L N 4.696 125.918 121.223 -0.003 0.000 2.275 94 L HA -0.134 4.206 4.340 0.000 0.000 0.215 94 L C 2.383 179.244 176.870 -0.015 0.000 1.119 94 L CA 0.963 55.792 54.840 -0.017 0.000 0.790 94 L CB -0.879 41.163 42.059 -0.028 0.000 0.919 94 L HN 0.558 nan 8.230 nan 0.000 0.443 95 V N -3.688 116.221 119.914 -0.007 0.000 2.446 95 V HA -0.044 4.076 4.120 0.000 0.000 0.244 95 V C 2.024 178.114 176.094 -0.006 0.000 1.039 95 V CA 1.504 63.798 62.300 -0.010 0.000 1.045 95 V CB -0.746 31.073 31.823 -0.008 0.000 0.681 95 V HN 0.488 nan 8.190 nan 0.000 0.459 96 S N -0.468 115.233 115.700 0.001 0.000 2.535 96 S HA 0.441 4.911 4.470 0.000 0.000 0.214 96 S C 1.820 176.419 174.600 -0.002 0.000 0.980 96 S CA 0.684 58.885 58.200 0.001 0.000 0.907 96 S CB 0.433 63.638 63.200 0.008 0.000 0.790 96 S HN 1.718 nan 8.310 nan 0.000 0.510 97 G N 1.390 110.187 108.800 -0.005 0.000 2.184 97 G HA2 -0.280 3.680 3.960 0.000 0.000 0.264 97 G HA3 -0.280 3.680 3.960 0.000 0.000 0.264 97 G C -0.169 174.727 174.900 -0.006 0.000 0.975 97 G CA 0.245 45.340 45.100 -0.008 0.000 0.642 97 G HN 0.604 nan 8.290 nan 0.000 0.536 98 E N 0.871 121.071 120.200 0.000 0.000 2.392 98 E HA 0.376 4.726 4.350 0.000 0.000 0.264 98 E C 0.081 176.679 176.600 -0.003 0.000 1.024 98 E CA 0.359 56.760 56.400 0.002 0.000 0.903 98 E CB 0.632 30.338 29.700 0.010 0.000 0.963 98 E HN 0.549 nan 8.360 nan 0.000 0.432 99 E N 2.047 122.244 120.200 -0.005 0.000 2.222 99 E HA 0.342 4.692 4.350 0.000 0.000 0.267 99 E C -0.510 176.085 176.600 -0.009 0.000 0.884 99 E CA -0.659 55.733 56.400 -0.012 0.000 0.764 99 E CB 1.686 31.378 29.700 -0.013 0.000 1.169 99 E HN 0.407 nan 8.360 nan 0.000 0.413 100 R N 0.328 120.819 120.500 -0.016 0.000 2.799 100 R HA 0.646 4.986 4.340 0.000 0.000 0.270 100 R C -1.512 174.778 176.300 -0.017 0.000 1.010 100 R CA -0.806 55.288 56.100 -0.010 0.000 0.916 100 R CB 1.076 31.373 30.300 -0.004 0.000 1.228 100 R HN 0.223 nan 8.270 nan 0.000 0.469 101 V N 1.037 120.947 119.914 -0.006 0.000 2.532 101 V HA 0.404 4.524 4.120 0.000 0.000 0.295 101 V C -0.568 175.530 176.094 0.006 0.000 1.041 101 V CA -0.513 61.786 62.300 -0.002 0.000 0.926 101 V CB 1.535 33.361 31.823 0.005 0.000 0.992 101 V HN 0.830 nan 8.190 nan 0.000 0.457 102 E N 3.278 123.488 120.200 0.017 0.000 2.248 102 E HA 0.427 4.778 4.350 0.000 0.000 0.267 102 E C -0.880 175.769 176.600 0.081 0.000 0.877 102 E CA -0.507 55.921 56.400 0.047 0.000 0.759 102 E CB 1.442 31.165 29.700 0.037 0.000 1.182 102 E HN 0.678 nan 8.360 nan 0.000 0.418 103 N N 2.139 120.882 118.700 0.071 0.000 2.489 103 N HA 0.386 5.126 4.740 0.000 0.000 0.284 103 N C -1.055 174.524 175.510 0.115 0.000 1.158 103 N CA -0.285 52.775 53.050 0.018 0.000 0.965 103 N CB 1.180 39.654 38.487 -0.022 0.000 1.195 103 N HN 0.463 nan 8.380 nan 0.000 0.506 104 Y N -1.946 118.418 120.300 0.107 0.000 2.615 104 Y HA 0.470 5.020 4.550 0.000 0.000 0.341 104 Y C -0.051 175.940 175.900 0.151 0.000 1.089 104 Y CA -0.951 57.219 58.100 0.117 0.000 1.049 104 Y CB 0.934 39.461 38.460 0.112 0.000 1.296 104 Y HN 0.251 nan 8.280 nan 0.000 0.470 105 D N 0.305 120.907 120.400 0.336 0.000 2.262 105 D HA 0.097 4.737 4.640 0.000 0.000 0.212 105 D C -0.241 176.337 176.300 0.463 0.000 0.964 105 D CA 1.119 55.287 54.000 0.280 0.000 0.875 105 D CB 0.466 41.351 40.800 0.141 0.000 0.996 105 D HN 0.331 nan 8.370 nan 0.000 0.497 106 K N 0.552 121.210 120.400 0.431 0.000 2.464 106 K HA 0.472 4.792 4.320 0.000 0.000 0.253 106 K C -1.113 175.555 176.600 0.113 0.000 0.933 106 K CA -0.859 55.624 56.287 0.327 0.000 0.801 106 K CB 2.954 35.558 32.500 0.173 0.000 1.271 106 K HN -0.065 nan 8.250 nan 0.000 0.430 107 L N 2.894 124.078 121.223 -0.065 0.000 2.381 107 L HA 0.587 4.927 4.340 0.000 0.000 0.274 107 L C -1.356 175.523 176.870 0.015 0.000 0.988 107 L CA -0.439 54.227 54.840 -0.290 0.000 0.824 107 L CB 1.273 42.816 42.059 -0.860 0.000 1.263 107 L HN 0.594 nan 8.230 nan 0.000 0.410 108 I N 6.557 127.152 120.570 0.042 0.000 2.418 108 I HA 0.461 4.631 4.170 0.000 0.000 0.287 108 I C -0.431 175.755 176.117 0.115 0.000 1.008 108 I CA -0.606 60.764 61.300 0.116 0.000 1.104 108 I CB 1.595 39.633 38.000 0.063 0.000 1.264 108 I HN 0.588 nan 8.210 nan 0.000 0.438 109 I N 2.163 122.808 120.570 0.124 0.000 2.441 109 I HA 0.624 4.794 4.170 0.000 0.000 0.295 109 I C -0.148 176.066 176.117 0.162 0.000 0.994 109 I CA -0.304 61.085 61.300 0.148 0.000 1.144 109 I CB 2.099 40.181 38.000 0.137 0.000 1.314 109 I HN 0.450 nan 8.210 nan 0.000 0.445 110 S N 6.322 122.138 115.700 0.193 0.000 2.112 110 S HA 0.456 4.927 4.470 0.000 0.000 0.151 110 S C -1.494 173.227 174.600 0.201 0.000 1.723 110 S CA -1.066 57.246 58.200 0.187 0.000 1.263 110 S CB 0.378 63.702 63.200 0.207 0.000 1.194 110 S HN 0.732 nan 8.310 nan 0.000 0.419 111 P HA 0.214 nan 4.420 nan 0.000 0.229 111 P C 1.119 178.536 177.300 0.196 0.000 1.160 111 P CA 1.064 64.310 63.100 0.243 0.000 0.777 111 P CB -0.281 31.643 31.700 0.372 0.000 0.814 112 G N 0.457 109.361 108.800 0.172 0.000 2.553 112 G HA2 0.074 4.034 3.960 0.000 0.000 0.242 112 G HA3 0.074 4.034 3.960 0.000 0.000 0.242 112 G C -0.463 174.523 174.900 0.143 0.000 1.277 112 G CA -0.189 45.003 45.100 0.153 0.000 0.910 112 G HN 0.625 nan 8.290 nan 0.000 0.576 113 A N -2.148 120.753 122.820 0.135 0.000 2.566 113 A HA 0.900 5.220 4.320 0.000 0.000 0.292 113 A C -0.709 176.951 177.584 0.127 0.000 1.112 113 A CA 0.244 52.357 52.037 0.126 0.000 0.707 113 A CB 2.160 21.227 19.000 0.113 0.000 1.302 113 A HN 1.981 nan 8.150 nan 0.000 0.409 114 V N 1.456 121.444 119.914 0.123 0.000 2.769 114 V HA 0.519 4.639 4.120 0.000 0.000 0.312 114 V C -2.475 173.692 176.094 0.122 0.000 1.061 114 V CA -1.946 60.424 62.300 0.117 0.000 0.931 114 V CB 2.302 34.186 31.823 0.101 0.000 1.010 114 V HN 0.793 nan 8.190 nan 0.000 0.433 115 P HA 0.085 nan 4.420 nan 0.000 0.267 115 P C -0.819 176.565 177.300 0.140 0.000 1.205 115 P CA 0.032 63.197 63.100 0.109 0.000 0.765 115 P CB 0.147 31.867 31.700 0.033 0.000 0.828 116 F N 3.454 123.417 119.950 0.022 0.000 2.495 116 F HA 0.146 4.674 4.527 0.000 0.000 0.365 116 F C 0.720 176.533 175.800 0.021 0.000 1.090 116 F CA 0.258 58.273 58.000 0.025 0.000 1.235 116 F CB 0.459 39.473 39.000 0.023 0.000 1.119 116 F HN 0.317 nan 8.300 nan 0.000 0.562 117 E N 4.219 124.370 120.200 -0.082 0.000 2.235 117 E HA 0.366 4.716 4.350 0.000 0.000 0.265 117 E C -1.422 175.205 176.600 0.046 0.000 0.940 117 E CA -1.212 55.206 56.400 0.030 0.000 0.819 117 E CB 1.796 31.487 29.700 -0.015 0.000 1.206 117 E HN 0.350 nan 8.360 nan 0.000 0.409 118 L N 2.182 123.503 121.223 0.163 0.000 2.281 118 L HA 0.131 4.471 4.340 0.000 0.000 0.285 118 L C -0.235 176.692 176.870 0.096 0.000 1.074 118 L CA 0.090 55.025 54.840 0.158 0.000 0.817 118 L CB 0.553 42.707 42.059 0.157 0.000 1.168 118 L HN 0.445 nan 8.230 nan 0.000 0.434 119 D N 4.825 125.249 120.400 0.040 0.000 2.563 119 D HA 0.334 4.974 4.640 0.000 0.000 0.222 119 D C -0.302 176.014 176.300 0.026 0.000 1.145 119 D CA -0.101 53.914 54.000 0.025 0.000 1.001 119 D CB -0.128 40.664 40.800 -0.014 0.000 1.049 119 D HN 0.393 nan 8.370 nan 0.000 0.515 120 I N -1.850 118.742 120.570 0.036 0.000 3.108 120 I HA 0.707 4.877 4.170 0.000 0.000 0.312 120 I C -2.515 173.621 176.117 0.031 0.000 1.095 120 I CA -3.163 58.131 61.300 -0.010 0.000 1.000 120 I CB 1.720 39.647 38.000 -0.122 0.000 1.229 120 I HN -0.148 nan 8.210 nan 0.000 0.454 121 P HA 0.163 nan 4.420 nan 0.000 0.265 121 P C 0.679 178.047 177.300 0.114 0.000 1.193 121 P CA 1.157 64.286 63.100 0.048 0.000 0.765 121 P CB 0.619 32.331 31.700 0.021 0.000 0.823 122 G N 2.439 111.331 108.800 0.153 0.000 2.213 122 G HA2 -0.324 3.636 3.960 0.000 0.000 0.236 122 G HA3 -0.324 3.636 3.960 0.000 0.000 0.236 122 G C 1.345 176.415 174.900 0.283 0.000 0.991 122 G CA 0.393 45.631 45.100 0.231 0.000 0.629 122 G HN 0.571 nan 8.290 nan 0.000 0.517 123 K N -0.053 120.529 120.400 0.303 0.000 2.285 123 K HA -0.261 4.059 4.320 0.000 0.000 0.214 123 K C 0.153 176.812 176.600 0.099 0.000 1.015 123 K CA 2.327 58.760 56.287 0.245 0.000 0.930 123 K CB -0.113 32.470 32.500 0.138 0.000 0.887 123 K HN 0.430 nan 8.250 nan 0.000 0.486 124 D N -0.159 120.276 120.400 0.058 0.000 2.621 124 D HA 0.209 4.849 4.640 0.000 0.000 0.274 124 D C -0.797 175.511 176.300 0.013 0.000 1.215 124 D CA -0.167 53.843 54.000 0.016 0.000 0.810 124 D CB 0.277 41.103 40.800 0.044 0.000 1.248 124 D HN 0.046 nan 8.370 nan 0.000 0.517 125 L N 0.657 121.867 121.223 -0.022 0.000 2.466 125 L HA 0.205 4.545 4.340 0.000 0.000 0.257 125 L C 0.914 177.771 176.870 -0.022 0.000 1.189 125 L CA -0.462 54.367 54.840 -0.018 0.000 0.813 125 L CB 0.659 42.698 42.059 -0.033 0.000 1.118 125 L HN 0.090 nan 8.230 nan 0.000 0.471 126 D N 0.807 121.208 120.400 0.001 0.000 2.382 126 D HA 0.025 4.665 4.640 0.000 0.000 0.240 126 D C 0.205 176.489 176.300 -0.027 0.000 1.146 126 D CA 0.362 54.379 54.000 0.029 0.000 0.897 126 D CB 0.236 41.058 40.800 0.036 0.000 1.197 126 D HN 0.569 nan 8.370 nan 0.000 0.432 127 N N -0.500 118.201 118.700 0.002 0.000 2.815 127 N HA -0.179 4.561 4.740 0.000 0.000 0.248 127 N C -0.893 174.440 175.510 -0.296 0.000 1.110 127 N CA 0.108 53.009 53.050 -0.250 0.000 0.699 127 N CB -1.191 37.131 38.487 -0.275 0.000 1.040 127 N HN 0.361 nan 8.380 nan 0.000 0.555 128 I N 1.412 121.930 120.570 -0.086 0.000 2.390 128 I HA 0.308 4.478 4.170 0.000 0.000 0.283 128 I C -0.469 175.723 176.117 0.126 0.000 1.016 128 I CA -0.674 60.538 61.300 -0.147 0.000 1.151 128 I CB 0.365 38.173 38.000 -0.319 0.000 1.293 128 I HN -0.017 nan 8.210 nan 0.000 0.458 129 Y N 5.487 125.652 120.300 -0.226 0.000 2.534 129 Y HA 0.601 5.151 4.550 0.000 0.000 0.329 129 Y C -0.002 175.476 175.900 -0.703 0.000 1.154 129 Y CA -1.213 56.627 58.100 -0.434 0.000 1.192 129 Y CB 1.377 39.741 38.460 -0.161 0.000 1.275 129 Y HN 0.262 nan 8.280 nan 0.000 0.491 130 L N 1.362 121.766 121.223 -1.365 0.000 2.271 130 L HA 0.541 4.881 4.340 0.000 0.000 0.265 130 L C -0.398 175.988 176.870 -0.808 0.000 1.013 130 L CA -1.098 53.116 54.840 -1.044 0.000 0.820 130 L CB 1.428 42.792 42.059 -1.158 0.000 1.352 130 L HN 0.637 nan 8.230 nan 0.000 0.443 131 M N 2.155 121.543 119.600 -0.352 0.000 2.067 131 M HA 0.463 4.943 4.480 0.000 0.000 0.214 131 M C -1.140 175.200 176.300 0.067 0.000 0.891 131 M CA -0.194 55.074 55.300 -0.054 0.000 0.697 131 M CB 0.251 32.873 32.600 0.036 0.000 1.616 131 M HN 0.550 nan 8.290 nan 0.000 0.354 132 R N 2.488 123.085 120.500 0.162 0.000 2.536 132 R HA 0.681 5.021 4.340 0.000 0.000 0.269 132 R C -0.624 175.866 176.300 0.317 0.000 1.113 132 R CA 0.333 56.574 56.100 0.234 0.000 0.948 132 R CB 1.763 32.174 30.300 0.186 0.000 1.237 132 R HN 0.755 nan 8.270 nan 0.000 0.441 133 G N 2.633 111.610 108.800 0.295 0.000 2.795 133 G HA2 -0.212 3.748 3.960 0.000 0.000 0.664 133 G HA3 -0.212 3.748 3.960 0.000 0.000 0.664 133 G C 0.163 174.944 174.900 -0.198 0.000 1.381 133 G CA -0.093 45.097 45.100 0.151 0.000 0.853 133 G HN 0.621 nan 8.290 nan 0.000 0.545 134 R N -0.198 119.790 120.500 -0.853 0.000 2.073 134 R HA -0.109 4.231 4.340 0.000 0.000 0.234 134 R C 2.781 178.690 176.300 -0.650 0.000 1.134 134 R CA 2.295 57.585 56.100 -1.350 0.000 0.952 134 R CB -0.410 29.019 30.300 -1.453 0.000 0.850 134 R HN 0.657 nan 8.270 nan 0.000 0.433 135 Q N -0.948 118.560 119.800 -0.486 0.000 2.084 135 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 135 Q C 2.012 177.773 176.000 -0.399 0.000 0.978 135 Q CA 1.482 57.011 55.803 -0.455 0.000 0.844 135 Q CB -0.421 27.993 28.738 -0.539 0.000 0.898 135 Q HN 0.465 nan 8.270 nan 0.000 0.426 136 W N 0.744 121.933 121.300 -0.185 0.000 2.388 136 W HA -0.100 4.560 4.660 0.000 0.000 0.294 136 W C 2.470 178.963 176.519 -0.043 0.000 1.212 136 W CA 0.778 58.042 57.345 -0.135 0.000 1.271 136 W CB -0.209 29.209 29.460 -0.070 0.000 1.126 136 W HN 0.158 nan 8.180 nan 0.000 0.535 137 A N 0.556 123.488 122.820 0.186 0.000 1.883 137 A HA -0.226 4.094 4.320 0.000 0.000 0.217 137 A C 1.810 179.571 177.584 0.295 0.000 1.186 137 A CA 1.856 54.048 52.037 0.258 0.000 0.624 137 A CB -0.957 18.166 19.000 0.204 0.000 0.822 137 A HN 0.307 nan 8.150 nan 0.000 0.444 138 I N -0.695 119.938 120.570 0.105 0.000 2.202 138 I HA -0.268 3.902 4.170 0.000 0.000 0.242 138 I C 2.484 178.671 176.117 0.118 0.000 1.091 138 I CA 1.686 63.055 61.300 0.116 0.000 1.368 138 I CB -0.303 37.662 38.000 -0.059 0.000 1.058 138 I HN 0.299 nan 8.210 nan 0.000 0.410 139 K N 0.205 120.640 120.400 0.059 0.000 2.097 139 K HA -0.166 4.154 4.320 0.000 0.000 0.206 139 K C 2.033 178.839 176.600 0.344 0.000 1.049 139 K CA 1.096 57.448 56.287 0.107 0.000 0.933 139 K CB -0.159 32.248 32.500 -0.155 0.000 0.717 139 K HN 0.104 nan 8.250 nan 0.000 0.442 140 L N 1.675 123.128 121.223 0.383 0.000 2.046 140 L HA -0.176 4.164 4.340 0.000 0.000 0.208 140 L C 2.285 179.328 176.870 0.289 0.000 1.077 140 L CA 1.768 56.899 54.840 0.484 0.000 0.747 140 L CB -0.827 41.487 42.059 0.426 0.000 0.896 140 L HN 0.038 nan 8.230 nan 0.000 0.432 141 K N -0.555 119.926 120.400 0.136 0.000 2.057 141 K HA -0.173 4.147 4.320 0.000 0.000 0.207 141 K C 2.030 178.645 176.600 0.025 0.000 1.049 141 K CA 1.182 57.441 56.287 -0.046 0.000 0.931 141 K CB -0.063 32.352 32.500 -0.142 0.000 0.714 141 K HN 0.244 nan 8.250 nan 0.000 0.440 142 Q N 0.540 120.405 119.800 0.109 0.000 2.170 142 Q HA -0.096 4.244 4.340 0.000 0.000 0.203 142 Q C 1.709 177.787 176.000 0.129 0.000 0.976 142 Q CA 1.141 57.006 55.803 0.102 0.000 0.858 142 Q CB -0.136 28.671 28.738 0.114 0.000 0.907 142 Q HN 0.221 nan 8.270 nan 0.000 0.433 143 K N 0.153 120.681 120.400 0.214 0.000 2.148 143 K HA -0.004 4.316 4.320 0.000 0.000 0.204 143 K C 2.046 178.798 176.600 0.253 0.000 1.050 143 K CA 0.767 57.194 56.287 0.233 0.000 0.942 143 K CB -0.638 32.037 32.500 0.292 0.000 0.724 143 K HN 0.164 nan 8.250 nan 0.000 0.446 144 T N 1.314 115.979 114.554 0.184 0.000 2.778 144 T HA -0.098 4.252 4.350 0.000 0.000 0.269 144 T C 1.472 176.189 174.700 0.029 0.000 1.050 144 T CA 1.626 63.735 62.100 0.016 0.000 1.137 144 T CB 0.002 68.730 68.868 -0.234 0.000 0.860 144 T HN 0.176 nan 8.240 nan 0.000 0.468 145 V N -1.151 118.783 119.914 0.033 0.000 3.319 145 V HA 0.375 4.495 4.120 0.000 0.000 0.317 145 V C 0.070 176.187 176.094 0.038 0.000 1.411 145 V CA -0.612 61.702 62.300 0.022 0.000 1.112 145 V CB 0.198 32.023 31.823 0.003 0.000 1.031 145 V HN 0.096 nan 8.190 nan 0.000 0.448 146 D N 3.075 123.510 120.400 0.059 0.000 2.317 146 D HA 0.274 4.914 4.640 0.000 0.000 0.252 146 D C -1.065 175.259 176.300 0.040 0.000 1.174 146 D CA -2.073 51.956 54.000 0.049 0.000 0.866 146 D CB 2.151 42.985 40.800 0.057 0.000 1.127 146 D HN 0.204 nan 8.370 nan 0.000 0.467 147 P HA -0.084 nan 4.420 nan 0.000 0.223 147 P C 0.584 177.896 177.300 0.019 0.000 1.151 147 P CA 0.673 63.787 63.100 0.023 0.000 0.787 147 P CB 0.534 32.246 31.700 0.018 0.000 0.788 148 E N -0.104 120.105 120.200 0.016 0.000 2.358 148 E HA 0.028 4.378 4.350 0.000 0.000 0.195 148 E C 0.530 177.131 176.600 0.001 0.000 1.010 148 E CA 0.340 56.744 56.400 0.007 0.000 0.856 148 E CB 0.008 29.710 29.700 0.003 0.000 0.795 148 E HN 0.176 nan 8.360 nan 0.000 0.504 149 V N 3.444 123.363 119.914 0.007 0.000 2.368 149 V HA 0.090 4.210 4.120 0.000 0.000 0.266 149 V C 0.980 177.081 176.094 0.012 0.000 1.045 149 V CA -0.125 62.172 62.300 -0.005 0.000 0.899 149 V CB 0.933 32.758 31.823 0.002 0.000 1.006 149 V HN 0.131 nan 8.190 nan 0.000 0.470 150 N N 3.067 121.767 118.700 -0.001 0.000 2.564 150 N HA 0.129 4.869 4.740 0.000 0.000 0.202 150 N C 0.074 175.586 175.510 0.005 0.000 1.052 150 N CA 0.216 53.273 53.050 0.011 0.000 0.872 150 N CB 0.556 39.049 38.487 0.010 0.000 1.303 150 N HN 0.520 nan 8.380 nan 0.000 0.440 151 N N 1.337 120.028 118.700 -0.016 0.000 2.372 151 N HA 0.242 4.982 4.740 0.000 0.000 0.285 151 N C -0.985 174.480 175.510 -0.074 0.000 1.008 151 N CA -0.210 52.827 53.050 -0.022 0.000 0.880 151 N CB 3.215 41.702 38.487 -0.001 0.000 1.239 151 N HN -0.108 nan 8.380 nan 0.000 0.484 152 V N 1.153 121.004 119.914 -0.104 0.000 2.604 152 V HA 0.611 4.731 4.120 0.000 0.000 0.305 152 V C -0.941 175.062 176.094 -0.151 0.000 1.043 152 V CA -0.490 61.687 62.300 -0.206 0.000 0.888 152 V CB 1.866 33.427 31.823 -0.437 0.000 0.995 152 V HN 0.266 nan 8.190 nan 0.000 0.429 153 V N 6.554 126.377 119.914 -0.151 0.000 2.417 153 V HA 0.621 4.741 4.120 0.000 0.000 0.291 153 V C -0.074 175.949 176.094 -0.118 0.000 1.024 153 V CA -0.104 62.126 62.300 -0.117 0.000 0.861 153 V CB 1.735 33.515 31.823 -0.071 0.000 0.985 153 V HN 1.127 nan 8.190 nan 0.000 0.436 154 V N 6.266 126.123 119.914 -0.096 0.000 2.555 154 V HA 0.674 4.794 4.120 0.000 0.000 0.302 154 V C -0.564 175.503 176.094 -0.045 0.000 1.038 154 V CA -0.456 61.806 62.300 -0.064 0.000 0.887 154 V CB 1.712 33.515 31.823 -0.034 0.000 0.991 154 V HN 0.712 nan 8.190 nan 0.000 0.434 155 I N 6.254 126.814 120.570 -0.016 0.000 2.312 155 I HA 0.824 4.994 4.170 0.000 0.000 0.290 155 I C 0.607 176.726 176.117 0.002 0.000 1.008 155 I CA 0.089 61.387 61.300 -0.005 0.000 1.226 155 I CB 1.176 39.199 38.000 0.039 0.000 1.371 155 I HN 1.193 nan 8.210 nan 0.000 0.468 156 G N 3.605 112.400 108.800 -0.009 0.000 3.187 156 G HA2 -0.047 3.913 3.960 0.000 0.000 0.682 156 G HA3 -0.047 3.913 3.960 0.000 0.000 0.682 156 G C -0.209 174.698 174.900 0.011 0.000 1.266 156 G CA -0.295 44.806 45.100 0.001 0.000 0.902 156 G HN 0.723 nan 8.290 nan 0.000 0.589 157 S N 0.877 116.587 115.700 0.017 0.000 2.651 157 S HA 0.628 5.098 4.470 0.000 0.000 0.246 157 S C 1.200 175.842 174.600 0.071 0.000 1.039 157 S CA 0.675 58.892 58.200 0.029 0.000 1.013 157 S CB 0.761 63.965 63.200 0.008 0.000 0.861 157 S HN 1.789 nan 8.310 nan 0.000 0.485 158 G N 0.657 109.520 108.800 0.106 0.000 2.509 158 G HA2 0.359 4.319 3.960 0.000 0.000 0.269 158 G HA3 0.359 4.319 3.960 0.000 0.000 0.269 158 G C 0.291 175.321 174.900 0.215 0.000 1.416 158 G CA -0.730 44.499 45.100 0.216 0.000 1.052 158 G HN 0.225 nan 8.290 nan 0.000 0.542 159 Y N -0.301 120.055 120.300 0.093 0.000 2.097 159 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 159 Y C 2.730 178.622 175.900 -0.014 0.000 1.152 159 Y CA 1.941 60.004 58.100 -0.062 0.000 1.136 159 Y CB -0.146 38.189 38.460 -0.208 0.000 0.975 159 Y HN 0.255 nan 8.280 nan 0.000 0.498 160 I N -0.702 120.027 120.570 0.265 0.000 2.252 160 I HA -0.233 3.937 4.170 0.000 0.000 0.245 160 I C 2.626 178.798 176.117 0.093 0.000 1.102 160 I CA 1.286 62.688 61.300 0.170 0.000 1.385 160 I CB -0.970 37.126 38.000 0.160 0.000 1.064 160 I HN 0.352 nan 8.210 nan 0.000 0.414 161 G N 1.429 110.279 108.800 0.084 0.000 2.418 161 G HA2 -0.190 3.771 3.960 0.000 0.000 0.217 161 G HA3 -0.190 3.771 3.960 0.000 0.000 0.217 161 G C 1.563 176.487 174.900 0.040 0.000 1.158 161 G CA 0.443 45.576 45.100 0.056 0.000 0.771 161 G HN 0.181 nan 8.290 nan 0.000 0.545 162 I N 1.121 121.703 120.570 0.021 0.000 2.439 162 I HA -0.046 4.124 4.170 0.000 0.000 0.251 162 I C 2.510 178.599 176.117 -0.047 0.000 1.139 162 I CA 0.737 62.034 61.300 -0.005 0.000 1.438 162 I CB -1.091 36.897 38.000 -0.020 0.000 1.085 162 I HN 0.343 nan 8.210 nan 0.000 0.427 163 E N 1.089 121.245 120.200 -0.073 0.000 2.077 163 E HA -0.180 4.170 4.350 0.000 0.000 0.193 163 E C 2.355 178.946 176.600 -0.016 0.000 0.989 163 E CA 1.421 57.768 56.400 -0.089 0.000 0.800 163 E CB -0.063 29.594 29.700 -0.072 0.000 0.746 163 E HN 0.468 nan 8.360 nan 0.000 0.452 164 A N 1.564 124.422 122.820 0.064 0.000 1.902 164 A HA -0.112 4.208 4.320 0.000 0.000 0.217 164 A C 2.412 180.135 177.584 0.233 0.000 1.181 164 A CA 1.695 53.840 52.037 0.180 0.000 0.623 164 A CB -0.653 18.462 19.000 0.191 0.000 0.818 164 A HN 0.292 nan 8.150 nan 0.000 0.443 165 A N -0.413 122.488 122.820 0.135 0.000 1.908 165 A HA -0.216 4.104 4.320 0.000 0.000 0.218 165 A C 2.059 179.726 177.584 0.139 0.000 1.181 165 A CA 1.895 54.017 52.037 0.141 0.000 0.627 165 A CB -0.559 18.499 19.000 0.097 0.000 0.818 165 A HN 0.680 nan 8.150 nan 0.000 0.445 166 E N -0.282 119.926 120.200 0.013 0.000 2.072 166 E HA -0.099 4.251 4.350 0.000 0.000 0.191 166 E C 2.175 178.708 176.600 -0.112 0.000 0.985 166 E CA 0.937 57.241 56.400 -0.159 0.000 0.801 166 E CB -0.244 29.166 29.700 -0.484 0.000 0.750 166 E HN 0.535 nan 8.360 nan 0.000 0.452 167 A N 0.305 123.062 122.820 -0.104 0.000 1.902 167 A HA -0.157 4.163 4.320 0.000 0.000 0.217 167 A C 1.876 179.317 177.584 -0.238 0.000 1.181 167 A CA 1.255 53.175 52.037 -0.195 0.000 0.623 167 A CB -0.823 18.023 19.000 -0.257 0.000 0.818 167 A HN 0.340 nan 8.150 nan 0.000 0.443 168 F N -0.072 119.875 119.950 -0.004 0.000 2.259 168 F HA 0.048 4.575 4.527 0.000 0.000 0.298 168 F C 2.703 178.524 175.800 0.035 0.000 1.088 168 F CA 0.740 58.746 58.000 0.010 0.000 1.358 168 F CB -0.309 38.696 39.000 0.008 0.000 1.040 168 F HN 0.257 nan 8.300 nan 0.000 0.505 169 A N 0.107 123.059 122.820 0.219 0.000 1.898 169 A HA -0.189 4.131 4.320 0.000 0.000 0.216 169 A C 2.207 179.888 177.584 0.162 0.000 1.181 169 A CA 1.525 53.685 52.037 0.205 0.000 0.620 169 A CB -0.542 18.646 19.000 0.314 0.000 0.819 169 A HN 0.293 nan 8.150 nan 0.000 0.442 170 K N -0.294 120.180 120.400 0.123 0.000 2.148 170 K HA 0.008 4.328 4.320 0.000 0.000 0.204 170 K C 1.854 178.466 176.600 0.020 0.000 1.050 170 K CA 0.906 57.237 56.287 0.074 0.000 0.942 170 K CB -0.245 32.260 32.500 0.008 0.000 0.724 170 K HN 0.425 nan 8.250 nan 0.000 0.446 171 A N 0.513 123.324 122.820 -0.015 0.000 2.239 171 A HA 0.115 4.435 4.320 0.000 0.000 0.209 171 A C 1.287 178.892 177.584 0.034 0.000 1.171 171 A CA 0.928 52.951 52.037 -0.023 0.000 0.768 171 A CB -0.516 18.434 19.000 -0.082 0.000 0.790 171 A HN 0.432 nan 8.150 nan 0.000 0.478 172 G N -1.013 107.823 108.800 0.059 0.000 2.132 172 G HA2 -0.198 3.762 3.960 0.000 0.000 0.234 172 G HA3 -0.198 3.762 3.960 0.000 0.000 0.234 172 G C 0.043 174.989 174.900 0.076 0.000 0.989 172 G CA 0.329 45.465 45.100 0.059 0.000 0.676 172 G HN 0.416 nan 8.290 nan 0.000 0.522 173 K N -0.345 120.123 120.400 0.113 0.000 2.106 173 K HA 0.646 4.966 4.320 0.000 0.000 0.246 173 K C 0.143 176.796 176.600 0.088 0.000 0.987 173 K CA -0.943 55.410 56.287 0.110 0.000 0.904 173 K CB 0.887 33.488 32.500 0.169 0.000 1.071 173 K HN 0.038 nan 8.250 nan 0.000 0.453 174 K N 0.733 121.167 120.400 0.058 0.000 2.258 174 K HA 0.313 4.633 4.320 0.000 0.000 0.284 174 K C -0.797 175.824 176.600 0.035 0.000 1.051 174 K CA -0.337 55.976 56.287 0.044 0.000 0.923 174 K CB 0.908 33.428 32.500 0.032 0.000 1.046 174 K HN 0.230 nan 8.250 nan 0.000 0.474 175 V N 2.937 122.874 119.914 0.039 0.000 2.495 175 V HA 0.460 4.580 4.120 0.000 0.000 0.298 175 V C -0.390 175.699 176.094 -0.007 0.000 1.031 175 V CA -0.832 61.480 62.300 0.019 0.000 0.871 175 V CB 2.149 34.013 31.823 0.068 0.000 0.988 175 V HN 0.745 nan 8.190 nan 0.000 0.432 176 T N 3.844 118.366 114.554 -0.055 0.000 2.807 176 T HA 0.582 4.932 4.350 0.000 0.000 0.279 176 T C -0.446 174.174 174.700 -0.134 0.000 0.993 176 T CA -0.401 61.632 62.100 -0.112 0.000 0.970 176 T CB 1.706 70.450 68.868 -0.206 0.000 0.950 176 T HN 0.348 nan 8.240 nan 0.000 0.441 177 V N 4.934 124.779 119.914 -0.116 0.000 2.398 177 V HA 0.522 4.642 4.120 0.000 0.000 0.286 177 V C -0.166 175.844 176.094 -0.140 0.000 1.026 177 V CA -0.716 61.527 62.300 -0.095 0.000 0.868 177 V CB 1.120 32.920 31.823 -0.039 0.000 0.982 177 V HN 0.773 nan 8.190 nan 0.000 0.443 178 I N 4.169 124.655 120.570 -0.141 0.000 2.474 178 I HA 0.651 4.821 4.170 0.000 0.000 0.294 178 I C -0.799 175.273 176.117 -0.073 0.000 1.005 178 I CA -0.255 60.959 61.300 -0.144 0.000 1.113 178 I CB 2.113 40.004 38.000 -0.183 0.000 1.289 178 I HN 0.544 nan 8.210 nan 0.000 0.436 179 D N 3.092 123.459 120.400 -0.055 0.000 2.623 179 D HA 0.338 4.978 4.640 0.000 0.000 0.241 179 D C 0.369 176.650 176.300 -0.032 0.000 1.241 179 D CA -0.535 53.441 54.000 -0.039 0.000 0.788 179 D CB 1.972 42.753 40.800 -0.032 0.000 1.413 179 D HN 0.485 nan 8.370 nan 0.000 0.429 180 I N -0.809 119.741 120.570 -0.033 0.000 2.617 180 I HA 0.153 4.323 4.170 0.000 0.000 0.256 180 I C 0.698 176.797 176.117 -0.030 0.000 1.167 180 I CA 0.317 61.600 61.300 -0.029 0.000 1.469 180 I CB -0.161 37.819 38.000 -0.034 0.000 1.098 180 I HN 0.065 nan 8.210 nan 0.000 0.436 181 L N 2.767 123.969 121.223 -0.035 0.000 2.464 181 L HA 0.056 4.396 4.340 0.000 0.000 0.264 181 L C 1.343 178.196 176.870 -0.029 0.000 1.199 181 L CA -0.091 54.728 54.840 -0.035 0.000 0.818 181 L CB 0.342 42.377 42.059 -0.040 0.000 1.102 181 L HN 0.327 nan 8.230 nan 0.000 0.473 182 D N 0.602 120.985 120.400 -0.029 0.000 2.349 182 D HA -0.027 4.613 4.640 0.000 0.000 0.215 182 D C 0.397 176.682 176.300 -0.025 0.000 1.016 182 D CA 0.359 54.344 54.000 -0.024 0.000 0.870 182 D CB 0.446 41.232 40.800 -0.023 0.000 0.917 182 D HN 0.422 nan 8.370 nan 0.000 0.524 183 R N 0.900 121.383 120.500 -0.028 0.000 2.621 183 R HA 0.395 4.735 4.340 0.000 0.000 0.284 183 R C -2.676 173.608 176.300 -0.026 0.000 0.998 183 R CA -1.701 54.381 56.100 -0.031 0.000 0.895 183 R CB 2.388 32.667 30.300 -0.035 0.000 1.195 183 R HN 0.004 nan 8.270 nan 0.000 0.450 184 P HA 0.056 nan 4.420 nan 0.000 0.271 184 P C 0.228 177.526 177.300 -0.003 0.000 1.218 184 P CA -0.031 63.065 63.100 -0.008 0.000 0.780 184 P CB 0.834 32.528 31.700 -0.010 0.000 0.901 185 L N 0.493 121.749 121.223 0.055 0.000 4.179 185 L HA -0.255 4.085 4.340 0.000 0.000 0.418 185 L C 1.763 178.681 176.870 0.081 0.000 1.168 185 L CA 0.624 55.546 54.840 0.137 0.000 0.972 185 L CB -2.212 39.850 42.059 0.006 0.000 2.005 185 L HN 0.650 nan 8.230 nan 0.000 0.935 186 G N -0.550 108.252 108.800 0.003 0.000 2.448 186 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 186 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 186 G C 1.254 176.082 174.900 -0.119 0.000 1.127 186 G CA 0.852 45.918 45.100 -0.057 0.000 0.766 186 G HN 0.299 nan 8.290 nan 0.000 0.552 187 V N -0.493 119.301 119.914 -0.200 0.000 2.759 187 V HA -0.099 4.021 4.120 0.000 0.000 0.256 187 V C 2.024 177.758 176.094 -0.601 0.000 1.080 187 V CA 1.267 63.300 62.300 -0.446 0.000 1.101 187 V CB -0.560 30.898 31.823 -0.608 0.000 0.698 187 V HN 0.517 nan 8.190 nan 0.000 0.477 188 Y N -2.079 118.185 120.300 -0.059 0.000 2.558 188 Y HA 0.463 5.013 4.550 0.000 0.000 0.273 188 Y C 0.463 176.253 175.900 -0.184 0.000 1.100 188 Y CA -0.398 57.668 58.100 -0.058 0.000 1.276 188 Y CB 0.531 39.020 38.460 0.050 0.000 1.196 188 Y HN 0.077 nan 8.280 nan 0.000 0.527 189 L N 0.098 121.252 121.223 -0.116 0.000 2.409 189 L HA 0.390 4.730 4.340 0.000 0.000 0.262 189 L C -0.860 175.925 176.870 -0.142 0.000 0.992 189 L CA -1.130 53.549 54.840 -0.268 0.000 0.817 189 L CB 1.643 43.450 42.059 -0.420 0.000 1.350 189 L HN -0.095 nan 8.230 nan 0.000 0.411 190 D N 0.716 121.068 120.400 -0.080 0.000 2.423 190 D HA 0.201 4.841 4.640 0.000 0.000 0.255 190 D C 0.860 177.225 176.300 0.108 0.000 1.174 190 D CA -0.378 53.648 54.000 0.042 0.000 1.008 190 D CB 1.063 41.921 40.800 0.096 0.000 1.101 190 D HN 0.393 nan 8.370 nan 0.000 0.516 191 K N 0.497 120.930 120.400 0.056 0.000 2.074 191 K HA -0.177 4.143 4.320 0.000 0.000 0.209 191 K C 1.523 178.124 176.600 0.002 0.000 1.048 191 K CA 1.268 57.566 56.287 0.017 0.000 0.926 191 K CB 0.148 32.649 32.500 0.002 0.000 0.713 191 K HN 0.415 nan 8.250 nan 0.000 0.444 192 E N -0.159 120.047 120.200 0.011 0.000 2.265 192 E HA -0.194 4.156 4.350 0.000 0.000 0.196 192 E C 1.685 178.101 176.600 -0.307 0.000 0.996 192 E CA 1.157 57.489 56.400 -0.113 0.000 0.832 192 E CB -0.383 29.239 29.700 -0.129 0.000 0.756 192 E HN 0.360 nan 8.360 nan 0.000 0.491 193 F N 2.134 121.961 119.950 -0.205 0.000 2.220 193 F HA -0.021 4.506 4.527 0.000 0.000 0.290 193 F C 2.845 178.421 175.800 -0.374 0.000 1.080 193 F CA 1.585 59.362 58.000 -0.371 0.000 1.318 193 F CB -0.786 38.012 39.000 -0.336 0.000 1.063 193 F HN 0.064 nan 8.300 nan 0.000 0.498 194 T N -2.827 111.683 114.554 -0.073 0.000 2.915 194 T HA -0.128 4.222 4.350 0.000 0.000 0.269 194 T C 1.435 176.053 174.700 -0.136 0.000 1.071 194 T CA 1.337 63.360 62.100 -0.129 0.000 1.132 194 T CB -0.452 68.362 68.868 -0.089 0.000 0.878 194 T HN 0.038 nan 8.240 nan 0.000 0.479 195 D N 1.305 121.629 120.400 -0.127 0.000 2.117 195 D HA -0.051 4.589 4.640 0.000 0.000 0.197 195 D C 2.269 178.471 176.300 -0.163 0.000 0.987 195 D CA 0.797 54.728 54.000 -0.116 0.000 0.829 195 D CB -0.408 40.339 40.800 -0.087 0.000 0.961 195 D HN 0.328 nan 8.370 nan 0.000 0.460 196 V N 0.895 120.644 119.914 -0.274 0.000 2.358 196 V HA -0.174 3.946 4.120 0.000 0.000 0.246 196 V C 2.609 178.473 176.094 -0.384 0.000 1.047 196 V CA 1.007 63.083 62.300 -0.373 0.000 1.035 196 V CB -0.404 30.994 31.823 -0.709 0.000 0.658 196 V HN 0.196 nan 8.190 nan 0.000 0.452 197 L N -0.326 120.669 121.223 -0.381 0.000 2.141 197 L HA -0.148 4.192 4.340 0.000 0.000 0.209 197 L C 2.608 179.408 176.870 -0.116 0.000 1.094 197 L CA 1.667 56.353 54.840 -0.256 0.000 0.763 197 L CB -0.981 40.952 42.059 -0.210 0.000 0.908 197 L HN 0.355 nan 8.230 nan 0.000 0.437 198 T N -0.641 113.849 114.554 -0.106 0.000 2.746 198 T HA -0.192 4.158 4.350 0.000 0.000 0.267 198 T C 1.738 176.405 174.700 -0.055 0.000 1.039 198 T CA 1.350 63.413 62.100 -0.060 0.000 1.142 198 T CB -0.131 68.702 68.868 -0.057 0.000 0.866 198 T HN 0.394 nan 8.240 nan 0.000 0.444 199 E N 0.514 120.673 120.200 -0.069 0.000 2.058 199 E HA -0.192 4.158 4.350 0.000 0.000 0.194 199 E C 2.333 178.904 176.600 -0.048 0.000 0.997 199 E CA 1.207 57.578 56.400 -0.050 0.000 0.801 199 E CB -0.116 29.560 29.700 -0.040 0.000 0.746 199 E HN 0.419 nan 8.360 nan 0.000 0.450 200 E N 0.870 121.044 120.200 -0.042 0.000 2.058 200 E HA -0.185 4.165 4.350 0.000 0.000 0.194 200 E C 1.978 178.494 176.600 -0.140 0.000 0.997 200 E CA 1.432 57.820 56.400 -0.021 0.000 0.801 200 E CB -0.060 29.710 29.700 0.116 0.000 0.746 200 E HN 0.188 nan 8.360 nan 0.000 0.450 201 M N -0.084 119.478 119.600 -0.064 0.000 2.117 201 M HA -0.133 4.347 4.480 0.000 0.000 0.262 201 M C 2.132 178.369 176.300 -0.105 0.000 1.065 201 M CA 1.612 56.875 55.300 -0.062 0.000 1.114 201 M CB -0.264 32.382 32.600 0.076 0.000 1.361 201 M HN 0.134 nan 8.290 nan 0.000 0.408 202 E N 0.361 120.519 120.200 -0.070 0.000 2.204 202 E HA -0.113 4.237 4.350 0.000 0.000 0.194 202 E C 1.954 178.505 176.600 -0.081 0.000 0.989 202 E CA 0.957 57.323 56.400 -0.057 0.000 0.824 202 E CB -0.088 29.591 29.700 -0.035 0.000 0.756 202 E HN 0.490 nan 8.360 nan 0.000 0.477 203 A N 1.133 123.885 122.820 -0.114 0.000 2.121 203 A HA -0.104 4.216 4.320 0.000 0.000 0.218 203 A C 1.170 178.651 177.584 -0.172 0.000 1.154 203 A CA 0.971 52.936 52.037 -0.120 0.000 0.679 203 A CB -0.168 18.763 19.000 -0.114 0.000 0.795 203 A HN 0.115 nan 8.150 nan 0.000 0.458 204 N N 1.117 119.657 118.700 -0.265 0.000 2.389 204 N HA 0.075 4.815 4.740 0.000 0.000 0.260 204 N C -0.523 174.915 175.510 -0.119 0.000 1.191 204 N CA 0.202 53.075 53.050 -0.295 0.000 0.885 204 N CB -0.085 37.928 38.487 -0.791 0.000 1.162 204 N HN 0.576 nan 8.380 nan 0.000 0.512 205 N N 0.524 119.184 118.700 -0.068 0.000 2.686 205 N HA -0.244 4.496 4.740 0.000 0.000 0.261 205 N C -1.040 174.480 175.510 0.016 0.000 1.001 205 N CA 0.583 53.624 53.050 -0.015 0.000 0.764 205 N CB -1.490 36.999 38.487 0.003 0.000 0.898 205 N HN 0.366 nan 8.380 nan 0.000 0.544 206 I N 0.858 121.435 120.570 0.010 0.000 2.389 206 I HA 0.198 4.368 4.170 0.000 0.000 0.288 206 I C 0.408 176.530 176.117 0.010 0.000 0.999 206 I CA -0.609 60.711 61.300 0.034 0.000 1.129 206 I CB 1.951 39.997 38.000 0.078 0.000 1.288 206 I HN 0.057 nan 8.210 nan 0.000 0.444 207 T N 7.050 121.605 114.554 0.002 0.000 2.837 207 T HA 0.564 4.914 4.350 0.000 0.000 0.285 207 T C -0.084 174.600 174.700 -0.028 0.000 0.984 207 T CA -0.231 61.866 62.100 -0.004 0.000 1.049 207 T CB 1.049 69.924 68.868 0.012 0.000 0.947 207 T HN 0.270 nan 8.240 nan 0.000 0.472 208 I N 2.643 123.199 120.570 -0.023 0.000 2.354 208 I HA 0.475 4.645 4.170 0.000 0.000 0.286 208 I C 0.197 176.292 176.117 -0.037 0.000 1.007 208 I CA -0.802 60.476 61.300 -0.036 0.000 1.167 208 I CB 1.259 39.246 38.000 -0.021 0.000 1.320 208 I HN 0.651 nan 8.210 nan 0.000 0.458 209 A N 5.310 128.085 122.820 -0.074 0.000 2.444 209 A HA 0.576 4.896 4.320 0.000 0.000 0.332 209 A C 0.343 177.904 177.584 -0.038 0.000 1.430 209 A CA -0.467 51.540 52.037 -0.049 0.000 0.975 209 A CB -0.197 18.723 19.000 -0.134 0.000 1.147 209 A HN 0.691 nan 8.150 nan 0.000 0.524 210 T N -0.961 113.584 114.554 -0.015 0.000 2.918 210 T HA 0.587 4.937 4.350 0.000 0.000 0.283 210 T C 1.010 175.708 174.700 -0.004 0.000 1.001 210 T CA 0.127 62.218 62.100 -0.015 0.000 1.041 210 T CB 1.415 70.273 68.868 -0.017 0.000 1.028 210 T HN 2.096 nan 8.240 nan 0.000 0.511 211 G N 0.907 109.701 108.800 -0.010 0.000 2.246 211 G HA2 -0.185 3.775 3.960 0.000 0.000 0.273 211 G HA3 -0.185 3.775 3.960 0.000 0.000 0.273 211 G C -0.342 174.560 174.900 0.004 0.000 1.055 211 G CA 0.174 45.271 45.100 -0.006 0.000 0.851 211 G HN 0.932 nan 8.290 nan 0.000 0.500 212 E N -0.324 119.880 120.200 0.005 0.000 2.248 212 E HA 0.512 4.862 4.350 0.000 0.000 0.267 212 E C -0.586 176.018 176.600 0.006 0.000 0.877 212 E CA -0.693 55.719 56.400 0.020 0.000 0.759 212 E CB 1.675 31.409 29.700 0.057 0.000 1.182 212 E HN 0.104 nan 8.360 nan 0.000 0.418 213 T N 1.662 116.219 114.554 0.005 0.000 2.749 213 T HA 0.223 4.573 4.350 0.000 0.000 0.287 213 T C 0.008 174.700 174.700 -0.012 0.000 0.970 213 T CA -0.566 61.529 62.100 -0.008 0.000 0.980 213 T CB 0.905 69.767 68.868 -0.010 0.000 0.924 213 T HN 0.114 nan 8.240 nan 0.000 0.456 214 V N 4.382 124.278 119.914 -0.031 0.000 2.521 214 V HA 0.104 4.224 4.120 0.000 0.000 0.286 214 V C 1.164 177.198 176.094 -0.100 0.000 1.034 214 V CA 0.341 62.601 62.300 -0.066 0.000 1.045 214 V CB 0.794 32.555 31.823 -0.105 0.000 0.974 214 V HN 0.943 nan 8.190 nan 0.000 0.480 215 E N 4.080 124.218 120.200 -0.104 0.000 2.244 215 E HA 0.188 4.538 4.350 0.000 0.000 0.196 215 E C 0.651 177.160 176.600 -0.152 0.000 0.939 215 E CA 0.097 56.437 56.400 -0.100 0.000 0.884 215 E CB 0.661 30.328 29.700 -0.055 0.000 0.850 215 E HN 0.760 nan 8.360 nan 0.000 0.481 216 R N -0.569 119.812 120.500 -0.199 0.000 2.712 216 R HA 0.283 4.623 4.340 0.000 0.000 0.272 216 R C -1.863 174.296 176.300 -0.235 0.000 1.032 216 R CA -0.743 55.224 56.100 -0.222 0.000 0.874 216 R CB 0.559 30.816 30.300 -0.072 0.000 1.256 216 R HN -0.183 nan 8.270 nan 0.000 0.468 217 Y N 0.375 120.688 120.300 0.021 0.000 2.360 217 Y HA 0.456 5.006 4.550 0.000 0.000 0.337 217 Y C -0.047 175.861 175.900 0.014 0.000 1.039 217 Y CA -0.645 57.466 58.100 0.018 0.000 1.109 217 Y CB 1.962 40.431 38.460 0.014 0.000 1.201 217 Y HN 0.480 nan 8.280 nan 0.000 0.458 218 E N 0.945 121.246 120.200 0.169 0.000 2.238 218 E HA 0.780 5.130 4.350 0.000 0.000 0.267 218 E C -0.437 176.208 176.600 0.074 0.000 0.887 218 E CA -0.851 55.606 56.400 0.095 0.000 0.769 218 E CB 2.429 32.164 29.700 0.058 0.000 1.187 218 E HN 0.870 nan 8.360 nan 0.000 0.416 219 G N 1.528 110.359 108.800 0.051 0.000 2.316 219 G HA2 0.072 4.032 3.960 0.000 0.000 0.296 219 G HA3 0.072 4.032 3.960 0.000 0.000 0.296 219 G C -1.829 173.085 174.900 0.024 0.000 1.399 219 G CA -0.782 44.337 45.100 0.030 0.000 0.833 219 G HN 0.444 nan 8.290 nan 0.000 0.565 220 D N 0.315 120.723 120.400 0.015 0.000 2.460 220 D HA 0.494 5.134 4.640 0.000 0.000 0.232 220 D C 1.285 177.591 176.300 0.010 0.000 1.079 220 D CA 1.124 55.132 54.000 0.013 0.000 0.864 220 D CB 0.884 41.690 40.800 0.010 0.000 1.048 220 D HN 1.456 nan 8.370 nan 0.000 0.523 221 G N 4.405 113.213 108.800 0.012 0.000 3.078 221 G HA2 -0.344 3.616 3.960 0.000 0.000 0.227 221 G HA3 -0.344 3.616 3.960 0.000 0.000 0.227 221 G C 0.357 175.261 174.900 0.006 0.000 1.306 221 G CA 0.936 46.042 45.100 0.011 0.000 0.841 221 G HN 0.607 nan 8.290 nan 0.000 0.530 222 R N -0.134 120.365 120.500 -0.001 0.000 2.854 222 R HA 0.834 5.174 4.340 0.000 0.000 0.271 222 R C -0.124 176.162 176.300 -0.024 0.000 0.996 222 R CA -0.576 55.514 56.100 -0.017 0.000 0.961 222 R CB 1.253 31.542 30.300 -0.020 0.000 1.182 222 R HN 0.790 nan 8.270 nan 0.000 0.479 223 V N 1.180 121.062 119.914 -0.054 0.000 2.763 223 V HA 0.022 4.142 4.120 0.000 0.000 0.306 223 V C -0.068 176.010 176.094 -0.026 0.000 1.059 223 V CA 0.749 63.021 62.300 -0.047 0.000 1.138 223 V CB 1.038 32.787 31.823 -0.123 0.000 0.940 223 V HN 0.891 nan 8.190 nan 0.000 0.489 224 Q N 3.275 123.080 119.800 0.008 0.000 2.279 224 Q HA 0.366 4.706 4.340 0.000 0.000 0.261 224 Q C -0.391 175.629 176.000 0.033 0.000 0.796 224 Q CA -0.054 55.756 55.803 0.012 0.000 0.971 224 Q CB 0.885 29.631 28.738 0.012 0.000 1.179 224 Q HN 0.525 nan 8.270 nan 0.000 0.505 225 K N 0.547 120.985 120.400 0.063 0.000 2.502 225 K HA 0.525 4.845 4.320 0.000 0.000 0.257 225 K C -1.457 175.229 176.600 0.144 0.000 0.938 225 K CA -0.624 55.714 56.287 0.084 0.000 0.819 225 K CB 2.841 35.375 32.500 0.057 0.000 1.333 225 K HN -0.199 nan 8.250 nan 0.000 0.434 226 V N 2.202 122.218 119.914 0.170 0.000 2.444 226 V HA 0.384 4.504 4.120 0.000 0.000 0.294 226 V C -0.409 175.776 176.094 0.152 0.000 1.022 226 V CA -0.981 61.437 62.300 0.197 0.000 0.850 226 V CB 1.773 33.731 31.823 0.225 0.000 0.992 226 V HN 0.543 nan 8.190 nan 0.000 0.426 227 V N 2.575 122.526 119.914 0.062 0.000 2.513 227 V HA 0.925 5.046 4.120 0.000 0.000 0.299 227 V C 0.125 176.234 176.094 0.026 0.000 1.035 227 V CA -0.079 62.243 62.300 0.037 0.000 0.889 227 V CB 1.603 33.424 31.823 -0.004 0.000 0.988 227 V HN 0.920 nan 8.190 nan 0.000 0.440 228 T N 0.544 115.135 114.554 0.061 0.000 2.889 228 T HA 0.381 4.731 4.350 0.000 0.000 0.278 228 T C 0.848 175.558 174.700 0.016 0.000 0.995 228 T CA 0.231 62.361 62.100 0.051 0.000 0.966 228 T CB 1.437 70.382 68.868 0.127 0.000 1.237 228 T HN 0.855 nan 8.240 nan 0.000 0.591 229 D N -0.136 120.271 120.400 0.011 0.000 2.263 229 D HA -0.098 4.542 4.640 0.000 0.000 0.208 229 D C 1.194 177.494 176.300 0.000 0.000 0.971 229 D CA 0.924 54.924 54.000 0.000 0.000 0.867 229 D CB -0.007 40.793 40.800 -0.000 0.000 0.929 229 D HN 0.468 nan 8.370 nan 0.000 0.492 230 K N -0.770 119.637 120.400 0.013 0.000 2.391 230 K HA 0.220 4.540 4.320 0.000 0.000 0.197 230 K C 0.625 177.206 176.600 -0.030 0.000 1.087 230 K CA -0.182 56.107 56.287 0.003 0.000 1.012 230 K CB 1.117 33.632 32.500 0.025 0.000 0.925 230 K HN 0.119 nan 8.250 nan 0.000 0.547 231 N N -0.487 118.182 118.700 -0.053 0.000 3.116 231 N HA 0.408 5.148 4.740 0.000 0.000 0.244 231 N C -1.916 173.426 175.510 -0.279 0.000 1.485 231 N CA -0.336 52.587 53.050 -0.212 0.000 0.884 231 N CB 2.346 40.633 38.487 -0.333 0.000 1.415 231 N HN -0.055 nan 8.380 nan 0.000 0.524 232 A N 1.249 123.791 122.820 -0.464 0.000 2.381 232 A HA 0.693 5.013 4.320 0.000 0.000 0.299 232 A C -1.993 175.308 177.584 -0.472 0.000 1.049 232 A CA -0.356 51.503 52.037 -0.297 0.000 0.715 232 A CB 0.594 19.504 19.000 -0.150 0.000 1.222 232 A HN 0.521 nan 8.150 nan 0.000 0.428 233 Y N 1.091 121.393 120.300 0.003 0.000 2.393 233 Y HA 0.375 4.925 4.550 0.000 0.000 0.341 233 Y C 0.011 175.914 175.900 0.005 0.000 0.988 233 Y CA -0.731 57.370 58.100 0.003 0.000 1.078 233 Y CB 1.668 40.130 38.460 0.003 0.000 1.203 233 Y HN 0.595 nan 8.280 nan 0.000 0.453 234 D N 2.111 122.590 120.400 0.132 0.000 2.350 234 D HA 0.496 5.136 4.640 0.000 0.000 0.249 234 D C -0.653 175.687 176.300 0.067 0.000 1.119 234 D CA 0.317 54.360 54.000 0.072 0.000 0.886 234 D CB 1.496 42.321 40.800 0.041 0.000 1.195 234 D HN 0.651 nan 8.370 nan 0.000 0.437 235 A N 2.037 124.877 122.820 0.034 0.000 2.437 235 A HA 0.316 4.636 4.320 0.000 0.000 0.293 235 A C -0.036 177.524 177.584 -0.041 0.000 1.038 235 A CA -0.689 51.345 52.037 -0.005 0.000 0.708 235 A CB 1.357 20.360 19.000 0.006 0.000 1.251 235 A HN 0.365 nan 8.150 nan 0.000 0.409 236 D N 0.981 121.338 120.400 -0.073 0.000 2.366 236 D HA 0.165 4.805 4.640 0.000 0.000 0.205 236 D C 0.006 176.210 176.300 -0.160 0.000 1.022 236 D CA 0.704 54.649 54.000 -0.091 0.000 0.868 236 D CB 0.844 41.601 40.800 -0.072 0.000 0.953 236 D HN 0.367 nan 8.370 nan 0.000 0.514 237 L N 0.959 122.055 121.223 -0.211 0.000 2.549 237 L HA 0.326 4.666 4.340 0.000 0.000 0.259 237 L C -1.852 174.840 176.870 -0.296 0.000 0.934 237 L CA -0.523 54.118 54.840 -0.331 0.000 0.865 237 L CB 2.550 44.356 42.059 -0.422 0.000 1.352 237 L HN -0.377 nan 8.230 nan 0.000 0.410 238 V N 4.163 123.899 119.914 -0.297 0.000 2.604 238 V HA 0.548 4.668 4.120 0.000 0.000 0.305 238 V C -0.390 175.582 176.094 -0.203 0.000 1.043 238 V CA -0.601 61.573 62.300 -0.209 0.000 0.888 238 V CB 2.346 34.065 31.823 -0.174 0.000 0.995 238 V HN 0.482 nan 8.190 nan 0.000 0.429 239 V N 5.117 124.939 119.914 -0.153 0.000 2.409 239 V HA 0.408 4.528 4.120 0.000 0.000 0.291 239 V C -0.217 175.843 176.094 -0.057 0.000 1.020 239 V CA -0.632 61.607 62.300 -0.101 0.000 0.848 239 V CB 1.873 33.649 31.823 -0.078 0.000 0.990 239 V HN 0.603 nan 8.190 nan 0.000 0.430 240 V N 4.480 124.359 119.914 -0.058 0.000 2.348 240 V HA 0.624 4.744 4.120 0.000 0.000 0.270 240 V C 0.688 176.781 176.094 -0.003 0.000 1.037 240 V CA 0.037 62.337 62.300 0.001 0.000 0.872 240 V CB 1.206 33.048 31.823 0.032 0.000 1.002 240 V HN 0.988 nan 8.190 nan 0.000 0.464 241 A N 4.372 127.204 122.820 0.021 0.000 3.129 241 A HA 0.495 4.815 4.320 0.000 0.000 0.282 241 A C 0.772 178.376 177.584 0.034 0.000 0.948 241 A CA -0.105 51.951 52.037 0.032 0.000 1.027 241 A CB 0.688 19.711 19.000 0.038 0.000 1.123 241 A HN 0.546 nan 8.150 nan 0.000 0.485 242 V N -0.150 119.785 119.914 0.036 0.000 2.488 242 V HA 0.319 4.439 4.120 0.000 0.000 0.246 242 V C 1.524 177.570 176.094 -0.081 0.000 1.046 242 V CA 2.101 64.386 62.300 -0.025 0.000 1.053 242 V CB 0.012 31.832 31.823 -0.006 0.000 0.679 242 V HN 1.017 nan 8.190 nan 0.000 0.458 243 G N -1.593 107.196 108.800 -0.018 0.000 2.336 243 G HA2 0.389 4.349 3.960 0.000 0.000 0.286 243 G HA3 0.389 4.349 3.960 0.000 0.000 0.286 243 G C -1.961 172.995 174.900 0.094 0.000 1.269 243 G CA 0.209 45.293 45.100 -0.027 0.000 0.873 243 G HN 0.001 nan 8.290 nan 0.000 0.494 244 V N 0.172 120.149 119.914 0.105 0.000 2.841 244 V HA 0.771 4.891 4.120 0.000 0.000 0.310 244 V C -0.528 175.686 176.094 0.201 0.000 1.090 244 V CA -0.829 61.567 62.300 0.159 0.000 0.930 244 V CB 2.045 33.929 31.823 0.101 0.000 1.014 244 V HN 0.760 nan 8.190 nan 0.000 0.425 245 R N 5.541 126.167 120.500 0.211 0.000 2.393 245 R HA 0.496 4.836 4.340 0.000 0.000 0.310 245 R C -2.566 173.812 176.300 0.130 0.000 0.968 245 R CA -1.864 54.347 56.100 0.185 0.000 0.867 245 R CB 1.976 32.362 30.300 0.144 0.000 1.124 245 R HN 0.485 nan 8.270 nan 0.000 0.450 246 P HA -0.111 nan 4.420 nan 0.000 0.265 246 P C -0.930 176.446 177.300 0.127 0.000 1.193 246 P CA 0.212 63.376 63.100 0.106 0.000 0.765 246 P CB 0.479 32.229 31.700 0.083 0.000 0.823 247 N N 2.437 121.232 118.700 0.159 0.000 3.124 247 N HA 0.047 4.787 4.740 0.000 0.000 0.284 247 N C 0.165 175.865 175.510 0.318 0.000 1.209 247 N CA -0.097 53.086 53.050 0.222 0.000 1.149 247 N CB -0.079 38.538 38.487 0.217 0.000 1.434 247 N HN 0.391 nan 8.380 nan 0.000 0.529 248 T N -2.762 111.910 114.554 0.196 0.000 3.087 248 T HA 0.232 4.582 4.350 0.000 0.000 0.283 248 T C 1.544 176.217 174.700 -0.045 0.000 0.956 248 T CA 0.021 62.126 62.100 0.008 0.000 0.894 248 T CB 0.389 69.233 68.868 -0.039 0.000 1.160 248 T HN 0.184 nan 8.240 nan 0.000 0.532 249 A N 2.227 125.120 122.820 0.122 0.000 1.978 249 A HA -0.026 4.294 4.320 0.000 0.000 0.220 249 A C 2.057 179.698 177.584 0.095 0.000 1.170 249 A CA 1.470 53.561 52.037 0.090 0.000 0.636 249 A CB -1.264 17.808 19.000 0.120 0.000 0.810 249 A HN 0.893 nan 8.150 nan 0.000 0.448 250 W N -0.545 120.757 121.300 0.002 0.000 2.721 250 W HA 0.118 4.778 4.660 0.000 0.000 0.245 250 W C 0.644 177.160 176.519 -0.005 0.000 1.276 250 W CA 0.469 57.812 57.345 -0.003 0.000 1.342 250 W CB -0.927 28.530 29.460 -0.004 0.000 1.135 250 W HN 0.262 nan 8.180 nan 0.000 0.654 251 L N 0.771 121.639 121.223 -0.591 0.000 2.640 251 L HA 0.208 4.548 4.340 0.000 0.000 0.230 251 L C 1.227 177.930 176.870 -0.279 0.000 1.123 251 L CA 0.055 54.533 54.840 -0.604 0.000 0.900 251 L CB -0.389 41.220 42.059 -0.749 0.000 1.146 251 L HN -0.304 nan 8.230 nan 0.000 0.484 252 K N 0.743 121.045 120.400 -0.163 0.000 2.416 252 K HA 0.234 4.554 4.320 0.000 0.000 0.283 252 K C 1.086 177.640 176.600 -0.076 0.000 1.037 252 K CA 0.911 57.141 56.287 -0.096 0.000 0.995 252 K CB 0.529 33.001 32.500 -0.048 0.000 0.938 252 K HN 0.206 nan 8.250 nan 0.000 0.475 253 G N 2.553 111.308 108.800 -0.074 0.000 2.241 253 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 253 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 253 G C 0.888 175.746 174.900 -0.070 0.000 0.998 253 G CA 0.591 45.657 45.100 -0.058 0.000 0.621 253 G HN 0.649 nan 8.290 nan 0.000 0.519 254 T N 0.235 114.728 114.554 -0.103 0.000 3.004 254 T HA 0.496 4.846 4.350 0.000 0.000 0.243 254 T C 0.956 175.583 174.700 -0.121 0.000 1.020 254 T CA 0.946 62.981 62.100 -0.109 0.000 1.145 254 T CB 0.245 69.026 68.868 -0.145 0.000 0.876 254 T HN 0.302 nan 8.240 nan 0.000 0.449 255 L N 1.104 122.235 121.223 -0.153 0.000 2.341 255 L HA 0.510 4.850 4.340 0.000 0.000 0.267 255 L C -0.302 176.487 176.870 -0.134 0.000 1.009 255 L CA -1.002 53.750 54.840 -0.146 0.000 0.819 255 L CB 2.305 44.259 42.059 -0.175 0.000 1.323 255 L HN 0.045 nan 8.230 nan 0.000 0.425 256 E N 1.902 122.027 120.200 -0.126 0.000 2.376 256 E HA 0.377 4.728 4.350 0.000 0.000 0.266 256 E C -1.191 175.313 176.600 -0.161 0.000 1.009 256 E CA 0.022 56.341 56.400 -0.135 0.000 0.902 256 E CB 0.808 30.425 29.700 -0.139 0.000 0.972 256 E HN 0.286 nan 8.360 nan 0.000 0.439 257 L N 2.956 124.088 121.223 -0.152 0.000 2.341 257 L HA 0.410 4.750 4.340 0.000 0.000 0.267 257 L C 0.204 176.986 176.870 -0.146 0.000 1.009 257 L CA -1.111 53.652 54.840 -0.128 0.000 0.819 257 L CB 1.576 43.593 42.059 -0.071 0.000 1.323 257 L HN 0.520 nan 8.230 nan 0.000 0.425 258 H N 1.000 120.052 119.070 -0.030 0.000 2.603 258 H HA 0.114 4.670 4.556 0.000 0.000 0.370 258 H C -1.625 173.694 175.328 -0.016 0.000 1.225 258 H CA -1.318 54.717 56.048 -0.021 0.000 1.410 258 H CB 1.170 30.921 29.762 -0.019 0.000 1.495 258 H HN 0.329 nan 8.280 nan 0.000 0.602 259 P HA -0.165 nan 4.420 nan 0.000 0.217 259 P C 0.876 178.211 177.300 0.058 0.000 1.148 259 P CA 1.526 64.664 63.100 0.063 0.000 0.828 259 P CB 0.193 31.924 31.700 0.052 0.000 0.783 260 N N -1.508 117.232 118.700 0.067 0.000 2.449 260 N HA 0.078 4.818 4.740 0.000 0.000 0.191 260 N C 1.212 176.758 175.510 0.061 0.000 1.161 260 N CA 0.800 53.881 53.050 0.052 0.000 0.863 260 N CB -0.891 37.611 38.487 0.025 0.000 0.980 260 N HN 0.205 nan 8.380 nan 0.000 0.458 261 G N -0.932 107.908 108.800 0.066 0.000 2.217 261 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 261 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 261 G C -0.342 174.594 174.900 0.059 0.000 0.990 261 G CA 0.130 45.261 45.100 0.052 0.000 0.627 261 G HN 0.289 nan 8.290 nan 0.000 0.522 262 L N 1.443 122.720 121.223 0.091 0.000 2.461 262 L HA 0.468 4.808 4.340 0.000 0.000 0.272 262 L C 1.293 178.247 176.870 0.141 0.000 1.197 262 L CA -0.465 54.438 54.840 0.106 0.000 0.836 262 L CB 0.614 42.721 42.059 0.080 0.000 1.105 262 L HN 0.237 nan 8.230 nan 0.000 0.477 263 I N 3.587 124.204 120.570 0.077 0.000 2.556 263 I HA 0.047 4.217 4.170 0.000 0.000 0.284 263 I C 0.673 176.821 176.117 0.051 0.000 1.114 263 I CA -0.283 61.027 61.300 0.017 0.000 1.418 263 I CB 0.113 38.103 38.000 -0.016 0.000 1.394 263 I HN 0.426 nan 8.210 nan 0.000 0.552 264 K N 5.475 125.824 120.400 -0.084 0.000 2.339 264 K HA 0.299 4.619 4.320 0.000 0.000 0.286 264 K C -0.052 176.528 176.600 -0.033 0.000 1.050 264 K CA -0.165 56.056 56.287 -0.110 0.000 0.956 264 K CB 0.750 33.079 32.500 -0.285 0.000 0.990 264 K HN 0.724 nan 8.250 nan 0.000 0.475 265 T N -0.862 113.706 114.554 0.024 0.000 2.883 265 T HA 0.336 4.686 4.350 0.000 0.000 0.296 265 T C -0.559 174.159 174.700 0.030 0.000 1.117 265 T CA -1.131 60.977 62.100 0.014 0.000 1.006 265 T CB 1.688 70.569 68.868 0.021 0.000 1.191 265 T HN 0.547 nan 8.240 nan 0.000 0.508 266 D N -0.402 120.026 120.400 0.046 0.000 2.567 266 D HA 0.205 4.846 4.640 0.000 0.000 0.275 266 D C 1.219 177.528 176.300 0.016 0.000 1.195 266 D CA -0.766 53.265 54.000 0.052 0.000 1.087 266 D CB 0.338 41.206 40.800 0.113 0.000 1.165 266 D HN 0.672 nan 8.370 nan 0.000 0.609 267 E N -0.766 119.382 120.200 -0.085 0.000 2.516 267 E HA -0.166 4.184 4.350 0.000 0.000 0.199 267 E C 0.271 176.704 176.600 -0.278 0.000 1.069 267 E CA 0.676 56.950 56.400 -0.209 0.000 0.876 267 E CB -0.522 28.985 29.700 -0.322 0.000 0.843 267 E HN 0.584 nan 8.360 nan 0.000 0.530 268 Y N 0.058 120.458 120.300 0.167 0.000 2.555 268 Y HA 0.282 4.832 4.550 0.000 0.000 0.259 268 Y C 0.788 176.861 175.900 0.289 0.000 1.179 268 Y CA -0.345 57.901 58.100 0.244 0.000 1.230 268 Y CB 0.450 39.047 38.460 0.228 0.000 1.146 268 Y HN -0.179 nan 8.280 nan 0.000 0.526 269 M N -1.212 118.559 119.600 0.285 0.000 2.943 269 M HA -0.272 4.208 4.480 0.000 0.000 0.198 269 M C -0.331 176.121 176.300 0.253 0.000 0.606 269 M CA 0.765 56.216 55.300 0.251 0.000 0.744 269 M CB -2.216 30.566 32.600 0.304 0.000 2.671 269 M HN 0.271 nan 8.290 nan 0.000 0.342 270 R N 1.065 121.645 120.500 0.132 0.000 2.490 270 R HA 0.485 4.826 4.340 0.000 0.000 0.280 270 R C 1.329 177.550 176.300 -0.131 0.000 1.077 270 R CA 0.561 56.542 56.100 -0.199 0.000 1.065 270 R CB 0.731 30.921 30.300 -0.184 0.000 1.003 270 R HN 0.448 nan 8.270 nan 0.000 0.470 271 T N -1.703 112.731 114.554 -0.201 0.000 2.865 271 T HA 0.047 4.397 4.350 0.000 0.000 0.302 271 T C 1.440 176.063 174.700 -0.129 0.000 1.078 271 T CA -0.157 61.863 62.100 -0.133 0.000 0.942 271 T CB 0.799 69.586 68.868 -0.136 0.000 1.387 271 T HN 0.550 nan 8.240 nan 0.000 0.557 272 S N -0.781 114.852 115.700 -0.112 0.000 2.515 272 S HA 0.034 4.504 4.470 0.000 0.000 0.231 272 S C 0.419 174.961 174.600 -0.097 0.000 0.987 272 S CA 0.131 58.274 58.200 -0.096 0.000 0.936 272 S CB -0.440 62.704 63.200 -0.093 0.000 0.766 272 S HN 0.674 nan 8.310 nan 0.000 0.528 273 E N 2.156 122.284 120.200 -0.119 0.000 2.191 273 E HA 0.470 4.820 4.350 0.000 0.000 0.274 273 E C -2.927 173.593 176.600 -0.133 0.000 0.948 273 E CA -2.935 53.401 56.400 -0.108 0.000 0.802 273 E CB 0.987 30.626 29.700 -0.102 0.000 1.137 273 E HN 0.100 nan 8.360 nan 0.000 0.397 274 P HA -0.048 nan 4.420 nan 0.000 0.261 274 P C -0.465 176.789 177.300 -0.076 0.000 1.173 274 P CA 0.592 63.654 63.100 -0.063 0.000 0.760 274 P CB 0.300 32.017 31.700 0.030 0.000 0.783 275 D N -0.708 119.644 120.400 -0.080 0.000 3.076 275 D HA -0.146 4.494 4.640 0.000 0.000 0.218 275 D C -0.169 176.146 176.300 0.025 0.000 1.156 275 D CA 0.845 54.880 54.000 0.059 0.000 0.921 275 D CB -1.359 39.607 40.800 0.276 0.000 1.113 275 D HN 0.296 nan 8.370 nan 0.000 0.418 276 V N -0.046 119.735 119.914 -0.222 0.000 2.531 276 V HA 0.664 4.784 4.120 0.000 0.000 0.301 276 V C -0.947 174.960 176.094 -0.311 0.000 1.034 276 V CA -0.728 61.490 62.300 -0.136 0.000 0.865 276 V CB 1.378 33.125 31.823 -0.128 0.000 0.995 276 V HN -0.046 nan 8.190 nan 0.000 0.424 277 F N 4.730 124.665 119.950 -0.025 0.000 2.538 277 F HA 0.934 5.461 4.527 0.000 0.000 0.325 277 F C 0.491 176.292 175.800 0.001 0.000 1.066 277 F CA -0.151 57.853 58.000 0.006 0.000 0.946 277 F CB 2.258 41.276 39.000 0.030 0.000 1.199 277 F HN 0.788 nan 8.300 nan 0.000 0.473 278 A N 1.537 124.457 122.820 0.167 0.000 2.475 278 A HA 0.897 5.217 4.320 0.000 0.000 0.301 278 A C -1.679 175.962 177.584 0.095 0.000 1.059 278 A CA -0.728 51.372 52.037 0.104 0.000 0.710 278 A CB 1.766 20.791 19.000 0.042 0.000 1.288 278 A HN 0.602 nan 8.150 nan 0.000 0.408 279 V N 0.392 120.359 119.914 0.088 0.000 3.159 279 V HA 0.858 4.978 4.120 0.000 0.000 0.308 279 V C 0.726 176.860 176.094 0.068 0.000 1.190 279 V CA 0.855 63.193 62.300 0.063 0.000 1.037 279 V CB 1.996 33.874 31.823 0.092 0.000 1.060 279 V HN 2.646 nan 8.190 nan 0.000 0.437 280 G N 2.806 111.631 108.800 0.042 0.000 2.568 280 G HA2 -0.171 3.789 3.960 0.000 0.000 0.222 280 G HA3 -0.171 3.789 3.960 0.000 0.000 0.222 280 G C 0.153 175.080 174.900 0.045 0.000 1.321 280 G CA 0.385 45.523 45.100 0.063 0.000 0.893 280 G HN 0.683 nan 8.290 nan 0.000 0.569 281 D N 0.494 120.934 120.400 0.067 0.000 2.228 281 D HA 0.086 4.726 4.640 0.000 0.000 0.203 281 D C 2.500 178.832 176.300 0.052 0.000 0.988 281 D CA 2.001 56.033 54.000 0.055 0.000 0.864 281 D CB -0.444 40.403 40.800 0.078 0.000 0.928 281 D HN 1.012 nan 8.370 nan 0.000 0.469 282 A N -0.039 122.821 122.820 0.068 0.000 2.259 282 A HA 0.211 4.531 4.320 0.000 0.000 0.208 282 A C 0.963 178.574 177.584 0.045 0.000 1.201 282 A CA 0.547 52.623 52.037 0.065 0.000 0.824 282 A CB -0.380 18.671 19.000 0.085 0.000 0.838 282 A HN 0.286 nan 8.150 nan 0.000 0.485 283 T N -3.780 110.789 114.554 0.025 0.000 2.864 283 T HA 0.681 5.031 4.350 0.000 0.000 0.289 283 T C -0.494 174.193 174.700 -0.022 0.000 1.082 283 T CA -0.924 61.184 62.100 0.013 0.000 1.009 283 T CB 0.935 69.802 68.868 -0.001 0.000 1.234 283 T HN -0.113 nan 8.240 nan 0.000 0.526 284 L N 0.922 122.126 121.223 -0.031 0.000 2.375 284 L HA 0.665 5.005 4.340 0.000 0.000 0.268 284 L C 0.045 176.876 176.870 -0.066 0.000 1.058 284 L CA -0.935 53.866 54.840 -0.065 0.000 0.803 284 L CB 1.274 43.282 42.059 -0.085 0.000 1.212 284 L HN 0.798 nan 8.230 nan 0.000 0.451 285 I N 0.700 121.237 120.570 -0.056 0.000 2.828 285 I HA 0.279 4.449 4.170 0.000 0.000 0.302 285 I C -0.129 176.019 176.117 0.052 0.000 1.101 285 I CA -0.879 60.391 61.300 -0.049 0.000 1.031 285 I CB 2.434 40.399 38.000 -0.058 0.000 1.231 285 I HN 0.558 nan 8.210 nan 0.000 0.427 286 K N 5.120 125.591 120.400 0.118 0.000 2.412 286 K HA 0.011 4.331 4.320 0.000 0.000 0.284 286 K C -1.638 175.082 176.600 0.201 0.000 1.046 286 K CA 0.049 56.425 56.287 0.149 0.000 0.999 286 K CB 0.344 32.938 32.500 0.157 0.000 0.941 286 K HN 0.488 nan 8.250 nan 0.000 0.474 287 Y N 5.049 125.359 120.300 0.017 0.000 2.491 287 Y HA 0.192 4.742 4.550 0.000 0.000 0.334 287 Y C 0.337 176.235 175.900 -0.004 0.000 0.969 287 Y CA -0.569 57.534 58.100 0.005 0.000 1.241 287 Y CB 0.432 38.885 38.460 -0.012 0.000 1.105 287 Y HN 0.761 nan 8.280 nan 0.000 0.503 288 N N 5.094 123.662 118.700 -0.220 0.000 2.166 288 N HA -0.124 4.616 4.740 0.000 0.000 0.186 288 N C -1.181 174.127 175.510 -0.337 0.000 1.019 288 N CA 1.182 54.096 53.050 -0.226 0.000 0.856 288 N CB -0.489 37.899 38.487 -0.165 0.000 0.993 288 N HN 0.503 nan 8.380 nan 0.000 0.426 289 P HA -0.142 nan 4.420 nan 0.000 0.217 289 P C 0.247 177.388 177.300 -0.266 0.000 1.148 289 P CA 1.365 64.206 63.100 -0.433 0.000 0.828 289 P CB 0.112 31.468 31.700 -0.573 0.000 0.783 290 A N -2.088 120.578 122.820 -0.256 0.000 2.571 290 A HA 0.255 4.575 4.320 0.000 0.000 0.274 290 A C 0.135 177.719 177.584 -0.000 0.000 1.196 290 A CA -0.003 52.012 52.037 -0.037 0.000 0.957 290 A CB -0.618 18.451 19.000 0.116 0.000 1.150 290 A HN 0.005 nan 8.150 nan 0.000 0.539 291 D N -0.082 120.296 120.400 -0.036 0.000 2.692 291 D HA -0.136 4.504 4.640 0.000 0.000 0.233 291 D C 0.216 176.537 176.300 0.035 0.000 1.172 291 D CA 1.737 55.734 54.000 -0.004 0.000 0.636 291 D CB -0.636 40.157 40.800 -0.011 0.000 1.028 291 D HN 0.484 nan 8.370 nan 0.000 0.419 292 T N -1.097 113.505 114.554 0.081 0.000 2.696 292 T HA 0.454 4.804 4.350 0.000 0.000 0.291 292 T C -1.559 173.199 174.700 0.097 0.000 1.095 292 T CA -0.814 61.333 62.100 0.079 0.000 1.026 292 T CB 1.390 70.306 68.868 0.079 0.000 1.390 292 T HN -0.058 nan 8.240 nan 0.000 0.513 293 E N 1.207 121.434 120.200 0.046 0.000 2.166 293 E HA 0.637 4.987 4.350 0.000 0.000 0.275 293 E C -1.052 175.527 176.600 -0.035 0.000 0.941 293 E CA -0.549 55.862 56.400 0.019 0.000 0.784 293 E CB 2.008 31.701 29.700 -0.011 0.000 1.115 293 E HN 0.375 nan 8.360 nan 0.000 0.399 294 V N 2.362 122.236 119.914 -0.067 0.000 3.007 294 V HA 0.219 4.339 4.120 0.000 0.000 0.311 294 V C -0.349 175.657 176.094 -0.147 0.000 1.120 294 V CA -1.119 61.084 62.300 -0.162 0.000 0.980 294 V CB 2.507 34.129 31.823 -0.334 0.000 1.033 294 V HN 0.579 nan 8.190 nan 0.000 0.429 295 N N 3.094 121.702 118.700 -0.153 0.000 2.401 295 N HA 0.425 5.165 4.740 0.000 0.000 0.255 295 N C -0.990 174.444 175.510 -0.125 0.000 1.110 295 N CA 0.096 53.076 53.050 -0.117 0.000 0.949 295 N CB 0.228 38.655 38.487 -0.100 0.000 1.110 295 N HN 0.594 nan 8.380 nan 0.000 0.490 296 I N 2.569 123.080 120.570 -0.099 0.000 2.495 296 I HA 0.302 4.472 4.170 0.000 0.000 0.277 296 I C -0.079 176.006 176.117 -0.053 0.000 1.045 296 I CA -0.939 60.305 61.300 -0.092 0.000 1.135 296 I CB 1.557 39.506 38.000 -0.085 0.000 1.241 296 I HN 0.545 nan 8.210 nan 0.000 0.469 297 A N 8.461 131.253 122.820 -0.047 0.000 2.981 297 A HA 0.590 4.910 4.320 0.000 0.000 0.280 297 A C -0.247 177.310 177.584 -0.046 0.000 1.743 297 A CA 0.219 52.239 52.037 -0.027 0.000 1.430 297 A CB -0.457 18.538 19.000 -0.009 0.000 1.085 297 A HN 0.671 nan 8.150 nan 0.000 0.597 298 L N 0.450 121.642 121.223 -0.052 0.000 2.354 298 L HA 0.523 4.863 4.340 0.000 0.000 0.264 298 L C 1.449 178.253 176.870 -0.109 0.000 1.008 298 L CA -0.709 54.076 54.840 -0.092 0.000 0.819 298 L CB 1.975 43.984 42.059 -0.082 0.000 1.339 298 L HN 0.501 nan 8.230 nan 0.000 0.420 299 A N 0.485 123.177 122.820 -0.213 0.000 1.933 299 A HA -0.166 4.154 4.320 0.000 0.000 0.218 299 A C 2.105 179.545 177.584 -0.241 0.000 1.175 299 A CA 2.372 54.155 52.037 -0.425 0.000 0.628 299 A CB -0.893 17.594 19.000 -0.855 0.000 0.814 299 A HN 0.925 nan 8.150 nan 0.000 0.444 300 T N -0.972 113.499 114.554 -0.138 0.000 2.720 300 T HA -0.210 4.140 4.350 0.000 0.000 0.268 300 T C 1.673 176.390 174.700 0.028 0.000 1.037 300 T CA 1.569 63.645 62.100 -0.040 0.000 1.144 300 T CB -0.620 68.237 68.868 -0.018 0.000 0.864 300 T HN 0.428 nan 8.240 nan 0.000 0.444 301 N N 2.379 121.092 118.700 0.022 0.000 2.084 301 N HA 0.083 4.823 4.740 0.000 0.000 0.190 301 N C 2.335 177.868 175.510 0.039 0.000 1.030 301 N CA 1.621 54.703 53.050 0.054 0.000 0.849 301 N CB -1.025 37.475 38.487 0.021 0.000 1.012 301 N HN 0.597 nan 8.380 nan 0.000 0.423 302 A N 1.436 124.274 122.820 0.031 0.000 1.940 302 A HA -0.131 4.189 4.320 0.000 0.000 0.219 302 A C 2.255 179.909 177.584 0.116 0.000 1.176 302 A CA 1.321 53.402 52.037 0.072 0.000 0.631 302 A CB -0.433 18.639 19.000 0.120 0.000 0.814 302 A HN 0.247 nan 8.150 nan 0.000 0.446 303 R N -0.379 120.195 120.500 0.122 0.000 2.075 303 R HA -0.085 4.255 4.340 0.000 0.000 0.232 303 R C 2.223 178.621 176.300 0.162 0.000 1.126 303 R CA 1.650 57.838 56.100 0.147 0.000 0.963 303 R CB -0.247 30.128 30.300 0.125 0.000 0.858 303 R HN 0.509 nan 8.270 nan 0.000 0.435 304 K N 0.526 121.047 120.400 0.201 0.000 2.057 304 K HA -0.148 4.172 4.320 0.000 0.000 0.206 304 K C 2.217 179.075 176.600 0.429 0.000 1.050 304 K CA 1.282 57.782 56.287 0.355 0.000 0.935 304 K CB -0.018 32.741 32.500 0.433 0.000 0.715 304 K HN 0.231 nan 8.250 nan 0.000 0.439 305 Q N -0.057 119.832 119.800 0.149 0.000 2.084 305 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 305 Q C 2.294 178.373 176.000 0.132 0.000 0.978 305 Q CA 1.459 57.251 55.803 -0.019 0.000 0.844 305 Q CB -0.284 28.342 28.738 -0.187 0.000 0.898 305 Q HN 0.474 nan 8.270 nan 0.000 0.426 306 G N 1.130 110.004 108.800 0.122 0.000 2.446 306 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 306 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 306 G C 1.401 176.343 174.900 0.071 0.000 1.168 306 G CA 0.617 45.773 45.100 0.093 0.000 0.771 306 G HN 0.198 nan 8.290 nan 0.000 0.551 307 R N -0.850 119.714 120.500 0.106 0.000 2.092 307 R HA 0.027 4.368 4.340 0.000 0.000 0.231 307 R C 2.367 178.672 176.300 0.009 0.000 1.119 307 R CA 0.973 57.093 56.100 0.033 0.000 0.970 307 R CB -0.484 29.837 30.300 0.035 0.000 0.864 307 R HN 0.400 nan 8.270 nan 0.000 0.440 308 F N 0.877 120.888 119.950 0.101 0.000 2.293 308 F HA -0.078 4.449 4.527 0.000 0.000 0.300 308 F C 2.508 178.358 175.800 0.083 0.000 1.086 308 F CA 1.046 59.132 58.000 0.143 0.000 1.375 308 F CB -0.344 38.836 39.000 0.300 0.000 1.045 308 F HN 0.054 nan 8.300 nan 0.000 0.516 309 A N -0.301 122.612 122.820 0.156 0.000 1.877 309 A HA -0.144 4.176 4.320 0.000 0.000 0.216 309 A C 2.343 179.759 177.584 -0.279 0.000 1.186 309 A CA 1.977 53.997 52.037 -0.029 0.000 0.620 309 A CB -1.185 17.798 19.000 -0.029 0.000 0.822 309 A HN 0.155 nan 8.150 nan 0.000 0.443 310 V N 0.087 119.892 119.914 -0.182 0.000 2.427 310 V HA -0.249 3.871 4.120 0.000 0.000 0.248 310 V C 2.369 178.391 176.094 -0.120 0.000 1.051 310 V CA 2.263 64.456 62.300 -0.178 0.000 1.048 310 V CB -0.682 31.076 31.823 -0.107 0.000 0.666 310 V HN 0.544 nan 8.190 nan 0.000 0.456 311 K N 0.487 120.812 120.400 -0.125 0.000 2.147 311 K HA -0.139 4.181 4.320 0.000 0.000 0.205 311 K C 1.176 177.766 176.600 -0.016 0.000 1.049 311 K CA 1.748 57.969 56.287 -0.111 0.000 0.936 311 K CB -0.235 32.115 32.500 -0.250 0.000 0.722 311 K HN 0.549 nan 8.250 nan 0.000 0.446 312 N N 0.297 119.011 118.700 0.023 0.000 2.279 312 N HA 0.044 4.784 4.740 0.000 0.000 0.226 312 N C 0.656 176.203 175.510 0.061 0.000 1.126 312 N CA -0.227 52.892 53.050 0.115 0.000 0.846 312 N CB 0.405 39.090 38.487 0.330 0.000 1.050 312 N HN -0.049 nan 8.380 nan 0.000 0.502 313 L N 0.898 122.048 121.223 -0.122 0.000 2.046 313 L HA -0.120 4.220 4.340 0.000 0.000 0.208 313 L C 1.693 178.608 176.870 0.076 0.000 1.077 313 L CA 1.933 56.652 54.840 -0.201 0.000 0.747 313 L CB 0.014 41.934 42.059 -0.231 0.000 0.896 313 L HN 0.247 nan 8.230 nan 0.000 0.432 314 E N -1.868 118.377 120.200 0.075 0.000 2.244 314 E HA 0.121 4.471 4.350 0.000 0.000 0.196 314 E C 0.163 176.811 176.600 0.080 0.000 0.939 314 E CA 0.162 56.614 56.400 0.085 0.000 0.884 314 E CB 0.564 30.308 29.700 0.072 0.000 0.850 314 E HN 0.413 nan 8.360 nan 0.000 0.481 315 E N 0.728 120.964 120.200 0.060 0.000 2.356 315 E HA 0.192 4.542 4.350 0.000 0.000 0.275 315 E C -2.682 173.894 176.600 -0.039 0.000 0.904 315 E CA -2.255 54.151 56.400 0.010 0.000 0.757 315 E CB 2.639 32.338 29.700 -0.001 0.000 1.232 315 E HN -0.131 nan 8.360 nan 0.000 0.442 316 P HA 0.018 nan 4.420 nan 0.000 0.256 316 P C 0.095 177.156 177.300 -0.399 0.000 1.688 316 P CA 0.335 63.075 63.100 -0.599 0.000 1.162 316 P CB 0.329 31.433 31.700 -0.994 0.000 1.870 317 V N 2.398 122.286 119.914 -0.043 0.000 3.605 317 V HA 0.221 4.341 4.120 0.000 0.000 0.284 317 V C 0.597 176.838 176.094 0.245 0.000 1.386 317 V CA 0.725 63.079 62.300 0.089 0.000 1.053 317 V CB -0.134 31.719 31.823 0.049 0.000 0.857 317 V HN 0.181 nan 8.190 nan 0.000 0.436 318 K N 2.298 122.951 120.400 0.421 0.000 2.723 318 K HA 0.397 4.717 4.320 0.000 0.000 0.229 318 K C -2.854 174.063 176.600 0.529 0.000 1.022 318 K CA -1.856 54.676 56.287 0.409 0.000 1.045 318 K CB 1.815 34.474 32.500 0.264 0.000 1.227 318 K HN 0.115 nan 8.250 nan 0.000 0.516 319 P HA -0.025 nan 4.420 nan 0.000 0.271 319 P C -0.421 176.887 177.300 0.014 0.000 1.218 319 P CA -0.360 62.700 63.100 -0.068 0.000 0.780 319 P CB 0.501 32.104 31.700 -0.163 0.000 0.901 320 F N 5.092 124.874 119.950 -0.279 0.000 2.578 320 F HA 0.130 4.657 4.527 0.000 0.000 0.376 320 F C -1.263 174.311 175.800 -0.378 0.000 1.085 320 F CA -1.638 56.034 58.000 -0.548 0.000 1.260 320 F CB 0.043 38.788 39.000 -0.425 0.000 1.095 320 F HN 0.288 nan 8.300 nan 0.000 0.573 321 P HA 0.156 nan 4.420 nan 0.000 0.223 321 P C -0.036 176.969 177.300 -0.491 0.000 1.151 321 P CA 1.199 63.938 63.100 -0.601 0.000 0.787 321 P CB -0.126 31.258 31.700 -0.528 0.000 0.788 322 G N -0.852 107.563 108.800 -0.642 0.000 2.662 322 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 322 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 322 G C -0.731 174.105 174.900 -0.107 0.000 1.271 322 G CA -0.529 44.490 45.100 -0.134 0.000 0.816 322 G HN 0.393 nan 8.290 nan 0.000 0.608 323 V N -2.596 117.358 119.914 0.067 0.000 3.141 323 V HA 0.917 5.037 4.120 0.000 0.000 0.312 323 V C 0.586 176.718 176.094 0.064 0.000 1.157 323 V CA -0.479 61.865 62.300 0.074 0.000 1.041 323 V CB 1.896 33.819 31.823 0.167 0.000 1.071 323 V HN 0.842 nan 8.190 nan 0.000 0.441 324 Q N 0.888 120.724 119.800 0.059 0.000 2.217 324 Q HA 0.473 4.813 4.340 0.000 0.000 0.217 324 Q C 1.298 177.424 176.000 0.210 0.000 0.844 324 Q CA 0.926 56.747 55.803 0.030 0.000 0.957 324 Q CB 0.992 29.723 28.738 -0.013 0.000 1.127 324 Q HN 1.812 nan 8.270 nan 0.000 0.503 325 G N 0.396 109.327 108.800 0.220 0.000 2.171 325 G HA2 -0.251 3.709 3.960 0.000 0.000 0.238 325 G HA3 -0.251 3.709 3.960 0.000 0.000 0.238 325 G C -0.171 174.806 174.900 0.128 0.000 1.039 325 G CA 0.228 45.439 45.100 0.185 0.000 0.759 325 G HN 0.208 nan 8.290 nan 0.000 0.501 326 S N 0.315 116.072 115.700 0.096 0.000 2.533 326 S HA 0.602 5.072 4.470 0.000 0.000 0.282 326 S C 0.609 175.253 174.600 0.074 0.000 1.304 326 S CA 0.523 58.771 58.200 0.079 0.000 1.063 326 S CB 1.346 64.578 63.200 0.055 0.000 0.881 326 S HN 1.704 nan 8.310 nan 0.000 0.493 327 S N 1.363 117.122 115.700 0.098 0.000 2.607 327 S HA 0.936 5.406 4.470 0.000 0.000 0.273 327 S C -0.501 174.130 174.600 0.051 0.000 1.148 327 S CA -0.763 57.485 58.200 0.080 0.000 0.833 327 S CB 1.993 65.283 63.200 0.149 0.000 1.130 327 S HN 1.001 nan 8.310 nan 0.000 0.470 328 G N -0.241 108.536 108.800 -0.038 0.000 2.720 328 G HA2 0.685 4.645 3.960 0.000 0.000 0.295 328 G HA3 0.685 4.645 3.960 0.000 0.000 0.295 328 G C -2.162 172.467 174.900 -0.452 0.000 1.437 328 G CA -0.646 44.287 45.100 -0.279 0.000 0.886 328 G HN 1.211 nan 8.290 nan 0.000 0.509 329 L N 0.093 120.770 121.223 -0.909 0.000 2.794 329 L HA 0.844 5.184 4.340 0.000 0.000 0.261 329 L C -0.825 175.653 176.870 -0.654 0.000 0.989 329 L CA -0.444 53.922 54.840 -0.790 0.000 0.900 329 L CB 1.876 43.332 42.059 -1.005 0.000 1.473 329 L HN 1.361 nan 8.230 nan 0.000 0.414 330 A N 2.546 125.156 122.820 -0.351 0.000 2.317 330 A HA 0.811 5.131 4.320 0.000 0.000 0.327 330 A C -1.341 176.169 177.584 -0.124 0.000 1.178 330 A CA -0.491 51.444 52.037 -0.170 0.000 0.817 330 A CB 1.377 20.304 19.000 -0.123 0.000 1.189 330 A HN 0.602 nan 8.150 nan 0.000 0.489 331 V N 4.049 123.983 119.914 0.034 0.000 2.380 331 V HA 0.462 4.582 4.120 0.000 0.000 0.286 331 V C 0.161 176.378 176.094 0.205 0.000 1.015 331 V CA -0.105 62.222 62.300 0.044 0.000 0.834 331 V CB -0.688 31.241 31.823 0.177 0.000 1.009 331 V HN 1.023 nan 8.190 nan 0.000 0.428 332 F N 1.796 121.778 119.950 0.053 0.000 2.640 332 F HA -0.375 4.152 4.527 0.000 0.000 0.227 332 F C 1.763 177.577 175.800 0.024 0.000 1.481 332 F CA 2.224 60.249 58.000 0.042 0.000 1.964 332 F CB -0.897 38.145 39.000 0.069 0.000 0.564 332 F HN 0.521 nan 8.300 nan 0.000 0.224 333 D N -0.988 119.543 120.400 0.219 0.000 2.347 333 D HA 0.011 4.651 4.640 0.000 0.000 0.213 333 D C 0.025 176.249 176.300 -0.126 0.000 0.985 333 D CA 0.867 54.851 54.000 -0.027 0.000 0.879 333 D CB -0.208 40.487 40.800 -0.174 0.000 0.919 333 D HN 0.203 nan 8.370 nan 0.000 0.526 334 Y N 0.990 121.353 120.300 0.105 0.000 2.304 334 Y HA 0.279 4.829 4.550 0.000 0.000 0.328 334 Y C 0.557 176.506 175.900 0.081 0.000 1.123 334 Y CA -0.290 57.866 58.100 0.093 0.000 1.218 334 Y CB 0.978 39.485 38.460 0.079 0.000 1.207 334 Y HN -0.437 nan 8.280 nan 0.000 0.495 335 K N 4.742 125.272 120.400 0.216 0.000 2.358 335 K HA 0.459 4.779 4.320 0.000 0.000 0.260 335 K C -1.281 175.424 176.600 0.174 0.000 0.956 335 K CA -0.560 55.782 56.287 0.091 0.000 0.834 335 K CB 1.182 33.696 32.500 0.023 0.000 1.102 335 K HN 0.482 nan 8.250 nan 0.000 0.431 336 F N 0.474 120.452 119.950 0.046 0.000 2.598 336 F HA 0.908 5.435 4.527 0.000 0.000 0.327 336 F C -1.015 174.786 175.800 0.002 0.000 1.057 336 F CA -1.294 56.725 58.000 0.032 0.000 0.957 336 F CB 1.504 40.499 39.000 -0.008 0.000 1.278 336 F HN 0.470 nan 8.300 nan 0.000 0.484 337 A N 1.368 124.333 122.820 0.241 0.000 2.549 337 A HA 0.838 5.158 4.320 0.000 0.000 0.297 337 A C -1.130 176.546 177.584 0.154 0.000 1.061 337 A CA -0.116 52.001 52.037 0.133 0.000 0.690 337 A CB 1.316 20.345 19.000 0.049 0.000 1.287 337 A HN 1.703 nan 8.150 nan 0.000 0.402 338 S N -0.086 115.698 115.700 0.141 0.000 2.579 338 S HA 0.916 5.386 4.470 0.000 0.000 0.272 338 S C -0.658 173.983 174.600 0.068 0.000 1.141 338 S CA -0.184 58.046 58.200 0.050 0.000 0.843 338 S CB 1.851 65.067 63.200 0.026 0.000 1.122 338 S HN 1.836 nan 8.310 nan 0.000 0.468 339 T N -0.162 114.410 114.554 0.030 0.000 2.853 339 T HA 0.698 5.048 4.350 0.000 0.000 0.311 339 T C 0.399 175.123 174.700 0.040 0.000 1.307 339 T CA 1.025 63.158 62.100 0.054 0.000 1.019 339 T CB 0.663 69.557 68.868 0.045 0.000 1.264 339 T HN 2.556 nan 8.240 nan 0.000 0.497 340 G N 2.223 111.066 108.800 0.072 0.000 2.601 340 G HA2 -0.176 3.784 3.960 0.000 0.000 0.252 340 G HA3 -0.176 3.784 3.960 0.000 0.000 0.252 340 G C -0.362 174.601 174.900 0.105 0.000 1.294 340 G CA -0.137 44.992 45.100 0.048 0.000 0.912 340 G HN 0.984 nan 8.290 nan 0.000 0.574 341 I N 2.483 123.091 120.570 0.062 0.000 2.441 341 I HA 0.336 4.506 4.170 0.000 0.000 0.287 341 I C 0.610 176.730 176.117 0.005 0.000 1.049 341 I CA -0.234 61.105 61.300 0.065 0.000 1.381 341 I CB 0.969 38.995 38.000 0.043 0.000 1.409 341 I HN 0.817 nan 8.210 nan 0.000 0.523 342 N N 3.798 122.489 118.700 -0.015 0.000 3.201 342 N HA 0.195 4.935 4.740 0.000 0.000 0.344 342 N C 0.352 175.835 175.510 -0.044 0.000 1.465 342 N CA -0.813 52.209 53.050 -0.046 0.000 0.731 342 N CB 0.367 38.806 38.487 -0.079 0.000 1.677 342 N HN 0.506 nan 8.380 nan 0.000 0.631 343 E N -0.618 119.553 120.200 -0.048 0.000 2.047 343 E HA -0.102 4.248 4.350 0.000 0.000 0.191 343 E C 1.305 177.873 176.600 -0.053 0.000 0.987 343 E CA 1.092 57.466 56.400 -0.043 0.000 0.799 343 E CB -0.015 29.665 29.700 -0.035 0.000 0.752 343 E HN 0.365 nan 8.360 nan 0.000 0.449 344 V N 1.193 121.065 119.914 -0.071 0.000 2.343 344 V HA -0.272 3.848 4.120 0.000 0.000 0.247 344 V C 2.498 178.541 176.094 -0.085 0.000 1.051 344 V CA 1.399 63.648 62.300 -0.084 0.000 1.036 344 V CB -0.371 31.383 31.823 -0.115 0.000 0.654 344 V HN 0.426 nan 8.190 nan 0.000 0.451 345 M N -0.228 119.322 119.600 -0.083 0.000 2.086 345 M HA -0.130 4.350 4.480 0.000 0.000 0.261 345 M C 2.351 178.632 176.300 -0.031 0.000 1.067 345 M CA 2.291 57.552 55.300 -0.066 0.000 1.116 345 M CB -1.277 31.307 32.600 -0.026 0.000 1.348 345 M HN 0.391 nan 8.290 nan 0.000 0.407 346 A N -0.447 122.360 122.820 -0.022 0.000 1.902 346 A HA -0.225 4.095 4.320 0.000 0.000 0.217 346 A C 2.024 179.592 177.584 -0.026 0.000 1.181 346 A CA 1.687 53.714 52.037 -0.017 0.000 0.623 346 A CB -0.704 18.280 19.000 -0.025 0.000 0.818 346 A HN 0.635 nan 8.150 nan 0.000 0.443 347 Q N -0.693 119.085 119.800 -0.036 0.000 2.061 347 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 347 Q C 2.244 178.220 176.000 -0.040 0.000 0.984 347 Q CA 1.861 57.642 55.803 -0.038 0.000 0.846 347 Q CB -0.208 28.504 28.738 -0.043 0.000 0.902 347 Q HN 0.699 nan 8.270 nan 0.000 0.421 348 K N 0.694 121.064 120.400 -0.050 0.000 2.057 348 K HA -0.124 4.196 4.320 0.000 0.000 0.207 348 K C 1.816 178.391 176.600 -0.043 0.000 1.049 348 K CA 1.005 57.258 56.287 -0.056 0.000 0.931 348 K CB 0.033 32.484 32.500 -0.081 0.000 0.714 348 K HN 0.168 nan 8.250 nan 0.000 0.440 349 L N -0.605 120.601 121.223 -0.029 0.000 2.492 349 L HA 0.127 4.467 4.340 0.000 0.000 0.223 349 L C 1.013 177.878 176.870 -0.008 0.000 1.132 349 L CA 0.444 55.278 54.840 -0.011 0.000 0.850 349 L CB 0.054 42.125 42.059 0.019 0.000 0.966 349 L HN 0.484 nan 8.230 nan 0.000 0.454 350 G N 0.844 109.636 108.800 -0.014 0.000 2.225 350 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 350 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 350 G C 0.089 174.983 174.900 -0.011 0.000 1.060 350 G CA -0.057 45.035 45.100 -0.014 0.000 0.833 350 G HN 0.125 nan 8.290 nan 0.000 0.498 351 K N 0.417 120.811 120.400 -0.010 0.000 2.185 351 K HA 0.418 4.738 4.320 0.000 0.000 0.269 351 K C 0.060 176.647 176.600 -0.022 0.000 0.987 351 K CA -0.570 55.711 56.287 -0.010 0.000 0.865 351 K CB 1.079 33.579 32.500 0.001 0.000 1.090 351 K HN 0.221 nan 8.250 nan 0.000 0.450 352 E N 1.639 121.823 120.200 -0.027 0.000 2.283 352 E HA 0.231 4.581 4.350 0.000 0.000 0.278 352 E C -0.187 176.377 176.600 -0.061 0.000 1.027 352 E CA -0.067 56.309 56.400 -0.041 0.000 0.843 352 E CB 1.473 31.151 29.700 -0.036 0.000 1.062 352 E HN 0.727 nan 8.360 nan 0.000 0.401 353 T N 0.063 114.564 114.554 -0.088 0.000 2.865 353 T HA 0.642 4.993 4.350 0.000 0.000 0.294 353 T C -0.215 174.352 174.700 -0.222 0.000 1.119 353 T CA -0.994 61.021 62.100 -0.143 0.000 1.007 353 T CB 2.249 71.050 68.868 -0.112 0.000 1.225 353 T HN 0.157 nan 8.240 nan 0.000 0.515 354 K N -0.226 119.918 120.400 -0.427 0.000 2.400 354 K HA 0.858 5.178 4.320 0.000 0.000 0.246 354 K C -1.187 175.065 176.600 -0.579 0.000 0.995 354 K CA -1.149 54.812 56.287 -0.544 0.000 0.840 354 K CB 2.475 34.477 32.500 -0.830 0.000 1.293 354 K HN 1.008 nan 8.250 nan 0.000 0.445 355 A N 0.512 123.176 122.820 -0.259 0.000 2.604 355 A HA 0.608 4.928 4.320 0.000 0.000 0.295 355 A C -1.392 176.281 177.584 0.149 0.000 1.067 355 A CA -0.742 51.299 52.037 0.008 0.000 0.683 355 A CB 1.329 20.338 19.000 0.015 0.000 1.281 355 A HN 0.393 nan 8.150 nan 0.000 0.407 356 V N -1.280 118.772 119.914 0.230 0.000 2.735 356 V HA 0.938 5.058 4.120 0.000 0.000 0.310 356 V C -0.425 175.776 176.094 0.178 0.000 1.061 356 V CA -0.468 61.943 62.300 0.185 0.000 0.913 356 V CB 1.478 33.412 31.823 0.185 0.000 1.005 356 V HN 0.896 nan 8.190 nan 0.000 0.428 357 T N 3.221 117.861 114.554 0.142 0.000 2.824 357 T HA 0.700 5.050 4.350 0.000 0.000 0.282 357 T C -0.551 174.219 174.700 0.117 0.000 0.993 357 T CA -0.439 61.755 62.100 0.156 0.000 0.967 357 T CB 1.651 70.588 68.868 0.115 0.000 0.960 357 T HN 0.718 nan 8.240 nan 0.000 0.441 358 V N 3.610 123.613 119.914 0.148 0.000 2.495 358 V HA 0.572 4.692 4.120 0.000 0.000 0.298 358 V C -0.537 175.560 176.094 0.004 0.000 1.031 358 V CA -0.725 61.617 62.300 0.068 0.000 0.871 358 V CB 1.975 33.849 31.823 0.085 0.000 0.988 358 V HN 0.733 nan 8.190 nan 0.000 0.432 359 V N 5.580 125.416 119.914 -0.129 0.000 2.409 359 V HA 0.666 4.786 4.120 0.000 0.000 0.290 359 V C -0.288 175.639 176.094 -0.278 0.000 1.017 359 V CA -0.353 61.734 62.300 -0.356 0.000 0.841 359 V CB 1.229 32.717 31.823 -0.558 0.000 1.003 359 V HN 1.097 nan 8.190 nan 0.000 0.426 360 E N 2.107 122.170 120.200 -0.228 0.000 2.429 360 E HA 0.418 4.768 4.350 0.000 0.000 0.280 360 E C -1.824 174.723 176.600 -0.089 0.000 1.068 360 E CA -1.134 55.178 56.400 -0.147 0.000 0.837 360 E CB 1.284 30.934 29.700 -0.084 0.000 1.357 360 E HN 0.324 nan 8.360 nan 0.000 0.455 361 D N 1.161 121.522 120.400 -0.066 0.000 2.455 361 D HA 0.006 4.646 4.640 0.000 0.000 0.241 361 D C 0.291 176.600 176.300 0.015 0.000 1.138 361 D CA 0.310 54.294 54.000 -0.027 0.000 0.877 361 D CB 0.342 41.091 40.800 -0.085 0.000 1.187 361 D HN 0.554 nan 8.370 nan 0.000 0.451 362 Y N 1.408 121.689 120.300 -0.032 0.000 2.546 362 Y HA 0.286 4.836 4.550 0.000 0.000 0.287 362 Y C -0.096 175.793 175.900 -0.019 0.000 1.158 362 Y CA -0.149 57.943 58.100 -0.014 0.000 1.307 362 Y CB 0.078 38.550 38.460 0.020 0.000 1.036 362 Y HN 0.151 nan 8.280 nan 0.000 0.532 363 L N 1.054 121.938 121.223 -0.565 0.000 2.319 363 L HA 0.436 4.776 4.340 0.000 0.000 0.267 363 L C -0.063 176.604 176.870 -0.339 0.000 1.011 363 L CA -1.390 53.152 54.840 -0.496 0.000 0.818 363 L CB 1.997 43.662 42.059 -0.656 0.000 1.316 363 L HN 0.027 nan 8.230 nan 0.000 0.432 364 M N 0.785 120.172 119.600 -0.354 0.000 2.250 364 M HA -0.043 4.437 4.480 0.000 0.000 0.325 364 M C 0.988 176.998 176.300 -0.483 0.000 1.084 364 M CA 0.017 55.085 55.300 -0.387 0.000 1.161 364 M CB 0.322 32.638 32.600 -0.473 0.000 1.481 364 M HN 0.590 nan 8.290 nan 0.000 0.449 365 D N 1.750 121.989 120.400 -0.268 0.000 2.157 365 D HA -0.218 4.422 4.640 0.000 0.000 0.191 365 D C 1.449 177.673 176.300 -0.126 0.000 1.004 365 D CA 2.052 55.968 54.000 -0.141 0.000 0.854 365 D CB -0.074 40.722 40.800 -0.007 0.000 0.936 365 D HN 0.629 nan 8.370 nan 0.000 0.446 366 F N -0.173 119.770 119.950 -0.012 0.000 2.604 366 F HA 0.114 4.641 4.527 0.000 0.000 0.298 366 F C 0.646 176.434 175.800 -0.020 0.000 1.131 366 F CA -0.249 57.744 58.000 -0.011 0.000 1.457 366 F CB -0.825 38.175 39.000 0.000 0.000 1.095 366 F HN -0.236 nan 8.300 nan 0.000 0.574 367 N N 3.505 121.940 118.700 -0.443 0.000 2.414 367 N HA 0.154 4.894 4.740 0.000 0.000 0.256 367 N C -1.647 173.776 175.510 -0.145 0.000 1.029 367 N CA -2.590 50.310 53.050 -0.249 0.000 0.948 367 N CB 1.167 39.408 38.487 -0.410 0.000 1.102 367 N HN -0.050 nan 8.380 nan 0.000 0.496 368 P HA -0.030 nan 4.420 nan 0.000 0.228 368 P C -0.202 177.064 177.300 -0.057 0.000 1.151 368 P CA 0.793 63.868 63.100 -0.041 0.000 0.770 368 P CB 0.505 32.200 31.700 -0.008 0.000 0.786 369 D N 0.294 120.643 120.400 -0.085 0.000 2.328 369 D HA -0.000 4.640 4.640 0.000 0.000 0.226 369 D C 0.859 177.094 176.300 -0.109 0.000 1.066 369 D CA 0.278 54.235 54.000 -0.073 0.000 0.861 369 D CB -0.202 40.555 40.800 -0.072 0.000 0.912 369 D HN 0.456 nan 8.370 nan 0.000 0.521 370 K N 0.695 120.993 120.400 -0.171 0.000 2.436 370 K HA 0.164 4.484 4.320 0.000 0.000 0.275 370 K C 0.066 176.629 176.600 -0.061 0.000 0.999 370 K CA 0.084 56.231 56.287 -0.233 0.000 0.980 370 K CB 0.980 33.340 32.500 -0.233 0.000 0.919 370 K HN -0.092 nan 8.250 nan 0.000 0.484 371 Q N 1.327 121.159 119.800 0.053 0.000 2.421 371 Q HA 0.272 4.612 4.340 0.000 0.000 0.280 371 Q C -1.083 175.047 176.000 0.217 0.000 1.085 371 Q CA -1.234 54.675 55.803 0.178 0.000 0.807 371 Q CB 2.467 31.369 28.738 0.274 0.000 1.405 371 Q HN 0.460 nan 8.270 nan 0.000 0.419 372 K N 0.670 121.140 120.400 0.117 0.000 2.355 372 K HA 0.552 4.872 4.320 0.000 0.000 0.270 372 K C -0.731 175.918 176.600 0.082 0.000 1.003 372 K CA 0.031 56.305 56.287 -0.022 0.000 0.957 372 K CB 0.926 33.274 32.500 -0.254 0.000 0.939 372 K HN 0.645 nan 8.250 nan 0.000 0.482 373 A N 2.927 125.737 122.820 -0.017 0.000 2.515 373 A HA 0.556 4.876 4.320 0.000 0.000 0.298 373 A C -1.601 176.039 177.584 0.093 0.000 1.059 373 A CA -0.818 51.349 52.037 0.218 0.000 0.698 373 A CB 1.172 20.307 19.000 0.224 0.000 1.289 373 A HN 0.670 nan 8.150 nan 0.000 0.404 374 W N 1.439 122.848 121.300 0.182 0.000 2.478 374 W HA 0.608 5.268 4.660 0.000 0.000 0.318 374 W C -1.326 175.407 176.519 0.357 0.000 1.062 374 W CA -0.356 57.062 57.345 0.120 0.000 1.210 374 W CB 1.848 31.221 29.460 -0.145 0.000 1.325 374 W HN 0.653 nan 8.180 nan 0.000 0.496 375 F N 3.482 123.648 119.950 0.361 0.000 2.574 375 F HA 0.391 4.918 4.527 0.000 0.000 0.313 375 F C -0.882 175.131 175.800 0.355 0.000 1.130 375 F CA -0.941 57.276 58.000 0.363 0.000 0.936 375 F CB 1.675 40.797 39.000 0.202 0.000 1.219 375 F HN 0.158 nan 8.300 nan 0.000 0.445 376 K N 6.408 126.796 120.400 -0.021 0.000 2.426 376 K HA 0.647 4.968 4.320 0.000 0.000 0.254 376 K C -2.250 174.278 176.600 -0.120 0.000 0.936 376 K CA -0.846 55.498 56.287 0.095 0.000 0.801 376 K CB 1.723 34.387 32.500 0.274 0.000 1.139 376 K HN 0.680 nan 8.250 nan 0.000 0.424 377 L N 5.192 126.485 121.223 0.116 0.000 2.313 377 L HA 0.474 4.814 4.340 0.000 0.000 0.283 377 L C -1.479 175.521 176.870 0.218 0.000 1.013 377 L CA -0.559 54.384 54.840 0.172 0.000 0.816 377 L CB 1.824 44.084 42.059 0.336 0.000 1.236 377 L HN 0.415 nan 8.230 nan 0.000 0.419 378 V N 6.115 126.123 119.914 0.156 0.000 2.459 378 V HA 0.574 4.694 4.120 0.000 0.000 0.295 378 V C -0.809 175.400 176.094 0.192 0.000 1.029 378 V CA -0.513 61.851 62.300 0.107 0.000 0.874 378 V CB 1.156 32.988 31.823 0.016 0.000 0.985 378 V HN 0.750 nan 8.190 nan 0.000 0.438 379 Y N 0.506 120.818 120.300 0.019 0.000 2.615 379 Y HA 0.592 5.142 4.550 0.000 0.000 0.341 379 Y C -0.578 175.329 175.900 0.010 0.000 1.089 379 Y CA -1.611 56.499 58.100 0.017 0.000 1.049 379 Y CB 1.174 39.650 38.460 0.026 0.000 1.296 379 Y HN 0.579 nan 8.280 nan 0.000 0.470 380 D N 3.930 124.415 120.400 0.142 0.000 2.383 380 D HA 0.117 4.757 4.640 0.000 0.000 0.252 380 D C -1.627 174.722 176.300 0.082 0.000 1.166 380 D CA -1.642 52.390 54.000 0.053 0.000 0.879 380 D CB 1.689 42.528 40.800 0.064 0.000 1.164 380 D HN 0.455 nan 8.370 nan 0.000 0.462 381 P HA -0.142 nan 4.420 nan 0.000 0.218 381 P C 0.797 178.137 177.300 0.068 0.000 1.148 381 P CA 1.151 64.261 63.100 0.016 0.000 0.822 381 P CB 0.525 32.200 31.700 -0.043 0.000 0.784 382 E N -0.471 119.759 120.200 0.049 0.000 2.060 382 E HA -0.060 4.290 4.350 0.000 0.000 0.189 382 E C 2.018 178.652 176.600 0.058 0.000 0.974 382 E CA 1.806 58.234 56.400 0.046 0.000 0.808 382 E CB -0.357 29.360 29.700 0.028 0.000 0.768 382 E HN 0.367 nan 8.360 nan 0.000 0.453 383 T N -1.985 112.607 114.554 0.064 0.000 3.037 383 T HA -0.038 4.312 4.350 0.000 0.000 0.251 383 T C 1.307 176.052 174.700 0.074 0.000 1.079 383 T CA 0.874 63.009 62.100 0.058 0.000 1.067 383 T CB -0.027 68.868 68.868 0.044 0.000 0.948 383 T HN 0.236 nan 8.240 nan 0.000 0.496 384 T N -0.941 113.691 114.554 0.130 0.000 4.543 384 T HA -0.275 4.075 4.350 0.000 0.000 0.313 384 T C -0.059 174.711 174.700 0.117 0.000 1.051 384 T CA 1.037 63.240 62.100 0.172 0.000 2.160 384 T CB -2.681 66.212 68.868 0.041 0.000 1.904 384 T HN 0.735 nan 8.240 nan 0.000 0.924 385 Q N 0.405 120.269 119.800 0.106 0.000 2.392 385 Q HA 0.466 4.806 4.340 0.000 0.000 0.262 385 Q C 0.852 176.917 176.000 0.108 0.000 1.003 385 Q CA -0.606 55.244 55.803 0.077 0.000 0.888 385 Q CB 0.400 29.167 28.738 0.049 0.000 1.260 385 Q HN 0.490 nan 8.270 nan 0.000 0.435 386 I N 3.616 124.237 120.570 0.084 0.000 2.533 386 I HA -0.087 4.083 4.170 0.000 0.000 0.284 386 I C 0.842 176.997 176.117 0.063 0.000 1.109 386 I CA 0.799 62.159 61.300 0.100 0.000 1.412 386 I CB 0.263 38.315 38.000 0.086 0.000 1.396 386 I HN 0.727 nan 8.210 nan 0.000 0.543 387 L N 4.953 126.217 121.223 0.068 0.000 2.642 387 L HA 0.408 4.748 4.340 0.000 0.000 0.233 387 L C 0.880 177.751 176.870 0.001 0.000 1.077 387 L CA 0.059 54.908 54.840 0.014 0.000 0.879 387 L CB 0.674 42.738 42.059 0.010 0.000 1.151 387 L HN 0.804 nan 8.230 nan 0.000 0.495 388 G N -0.280 108.535 108.800 0.025 0.000 2.451 388 G HA2 0.667 4.628 3.960 0.000 0.000 0.292 388 G HA3 0.667 4.628 3.960 0.000 0.000 0.292 388 G C -2.180 172.711 174.900 -0.014 0.000 1.427 388 G CA 0.150 45.251 45.100 0.002 0.000 0.792 388 G HN 0.053 nan 8.290 nan 0.000 0.498 389 A N -0.527 122.246 122.820 -0.078 0.000 2.605 389 A HA 0.867 5.187 4.320 0.000 0.000 0.294 389 A C -1.195 176.211 177.584 -0.296 0.000 1.062 389 A CA -0.524 51.381 52.037 -0.221 0.000 0.682 389 A CB 1.781 20.653 19.000 -0.213 0.000 1.278 389 A HN 0.801 nan 8.150 nan 0.000 0.410 390 Q N -0.254 119.256 119.800 -0.483 0.000 2.359 390 Q HA 0.673 5.014 4.340 0.000 0.000 0.274 390 Q C -1.286 174.440 176.000 -0.457 0.000 1.074 390 Q CA -0.756 54.732 55.803 -0.525 0.000 0.810 390 Q CB 2.912 31.087 28.738 -0.940 0.000 1.342 390 Q HN 1.015 nan 8.270 nan 0.000 0.427 391 L N -0.816 120.314 121.223 -0.155 0.000 2.424 391 L HA 0.893 5.233 4.340 0.000 0.000 0.258 391 L C -1.267 175.820 176.870 0.363 0.000 0.995 391 L CA -0.743 54.238 54.840 0.234 0.000 0.821 391 L CB 2.307 44.565 42.059 0.330 0.000 1.383 391 L HN 0.808 nan 8.230 nan 0.000 0.410 392 M N 2.024 121.950 119.600 0.543 0.000 2.471 392 M HA 0.779 5.259 4.480 0.000 0.000 0.284 392 M C -1.551 175.076 176.300 0.546 0.000 1.203 392 M CA 0.053 55.640 55.300 0.477 0.000 0.915 392 M CB 2.096 34.939 32.600 0.405 0.000 1.734 392 M HN 1.048 nan 8.290 nan 0.000 0.485 393 S N 1.296 117.273 115.700 0.462 0.000 2.597 393 S HA 0.388 4.858 4.470 0.000 0.000 0.274 393 S C -0.487 174.261 174.600 0.246 0.000 1.132 393 S CA -0.654 57.811 58.200 0.442 0.000 0.835 393 S CB 1.903 65.242 63.200 0.231 0.000 1.092 393 S HN 0.907 nan 8.310 nan 0.000 0.457 394 K N 0.783 121.237 120.400 0.092 0.000 2.296 394 K HA 0.219 4.540 4.320 0.000 0.000 0.200 394 K C 0.842 177.432 176.600 -0.017 0.000 1.048 394 K CA 0.889 57.116 56.287 -0.100 0.000 0.966 394 K CB -0.073 32.313 32.500 -0.189 0.000 0.754 394 K HN 0.582 nan 8.250 nan 0.000 0.466 395 A N 1.749 124.573 122.820 0.007 0.000 2.322 395 A HA 0.074 4.394 4.320 0.000 0.000 0.269 395 A C -0.576 176.967 177.584 -0.068 0.000 1.094 395 A CA -0.481 51.529 52.037 -0.046 0.000 0.807 395 A CB 0.493 19.392 19.000 -0.168 0.000 1.047 395 A HN 0.052 nan 8.150 nan 0.000 0.487 396 D N 1.688 122.058 120.400 -0.050 0.000 2.374 396 D HA 0.335 4.975 4.640 0.000 0.000 0.240 396 D C 0.142 176.412 176.300 -0.050 0.000 1.229 396 D CA 0.197 54.180 54.000 -0.029 0.000 0.895 396 D CB 0.071 40.868 40.800 -0.006 0.000 1.046 396 D HN 0.375 nan 8.370 nan 0.000 0.498 397 L N 2.863 124.057 121.223 -0.048 0.000 2.959 397 L HA 0.082 4.422 4.340 0.000 0.000 0.259 397 L C 2.193 179.079 176.870 0.027 0.000 1.185 397 L CA -0.009 54.806 54.840 -0.041 0.000 0.998 397 L CB 0.198 42.203 42.059 -0.091 0.000 1.337 397 L HN 0.363 nan 8.230 nan 0.000 0.555 398 T N -2.386 112.187 114.554 0.031 0.000 2.833 398 T HA -0.181 4.169 4.350 0.000 0.000 0.269 398 T C 1.955 176.678 174.700 0.038 0.000 1.054 398 T CA 1.132 63.256 62.100 0.040 0.000 1.135 398 T CB -0.124 68.746 68.868 0.003 0.000 0.869 398 T HN 0.299 nan 8.240 nan 0.000 0.466 399 A N 2.340 125.178 122.820 0.029 0.000 2.076 399 A HA -0.110 4.210 4.320 0.000 0.000 0.220 399 A C 2.340 179.939 177.584 0.024 0.000 1.160 399 A CA 1.303 53.357 52.037 0.028 0.000 0.653 399 A CB -0.782 18.238 19.000 0.033 0.000 0.801 399 A HN 0.565 nan 8.150 nan 0.000 0.455 400 N N -0.390 118.322 118.700 0.021 0.000 2.364 400 N HA -0.127 4.613 4.740 0.000 0.000 0.183 400 N C 1.390 176.934 175.510 0.058 0.000 1.022 400 N CA 1.141 54.189 53.050 -0.003 0.000 0.883 400 N CB -0.259 38.224 38.487 -0.006 0.000 0.965 400 N HN 0.495 nan 8.380 nan 0.000 0.438 401 I N 1.823 122.445 120.570 0.088 0.000 2.614 401 I HA -0.155 4.015 4.170 0.000 0.000 0.258 401 I C 1.401 177.558 176.117 0.065 0.000 1.189 401 I CA 0.891 62.247 61.300 0.094 0.000 1.462 401 I CB -0.251 37.794 38.000 0.075 0.000 1.092 401 I HN 0.124 nan 8.210 nan 0.000 0.442 402 N N 0.239 118.968 118.700 0.047 0.000 2.188 402 N HA -0.142 4.598 4.740 0.000 0.000 0.184 402 N C 1.943 177.482 175.510 0.048 0.000 1.018 402 N CA 1.026 54.101 53.050 0.041 0.000 0.858 402 N CB -0.249 38.258 38.487 0.034 0.000 0.989 402 N HN 0.403 nan 8.380 nan 0.000 0.426 403 A N 1.319 124.165 122.820 0.044 0.000 1.930 403 A HA -0.089 4.231 4.320 0.000 0.000 0.217 403 A C 1.991 179.630 177.584 0.093 0.000 1.175 403 A CA 0.943 53.020 52.037 0.065 0.000 0.627 403 A CB -0.313 18.694 19.000 0.012 0.000 0.815 403 A HN 0.134 nan 8.150 nan 0.000 0.443 404 I N -0.393 120.236 120.570 0.098 0.000 2.353 404 I HA -0.128 4.042 4.170 0.000 0.000 0.248 404 I C 2.652 178.812 176.117 0.073 0.000 1.119 404 I CA 1.638 63.006 61.300 0.113 0.000 1.417 404 I CB -1.508 36.577 38.000 0.140 0.000 1.078 404 I HN 0.370 nan 8.210 nan 0.000 0.421 405 S N 1.068 116.801 115.700 0.055 0.000 2.365 405 S HA -0.152 4.319 4.470 0.000 0.000 0.225 405 S C 2.133 176.747 174.600 0.023 0.000 1.039 405 S CA 1.350 59.569 58.200 0.032 0.000 1.033 405 S CB -0.189 63.029 63.200 0.031 0.000 0.887 405 S HN 0.373 nan 8.310 nan 0.000 0.447 406 L N 0.839 122.084 121.223 0.037 0.000 2.093 406 L HA -0.052 4.288 4.340 0.000 0.000 0.208 406 L C 2.929 179.823 176.870 0.039 0.000 1.085 406 L CA 1.151 56.011 54.840 0.034 0.000 0.755 406 L CB -0.785 41.304 42.059 0.049 0.000 0.904 406 L HN 0.404 nan 8.230 nan 0.000 0.435 407 A N 0.438 123.296 122.820 0.062 0.000 1.940 407 A HA -0.189 4.131 4.320 0.000 0.000 0.219 407 A C 2.202 179.810 177.584 0.039 0.000 1.176 407 A CA 1.531 53.608 52.037 0.066 0.000 0.631 407 A CB -0.598 18.462 19.000 0.100 0.000 0.814 407 A HN 0.352 nan 8.150 nan 0.000 0.446 408 I N -0.955 119.629 120.570 0.024 0.000 2.202 408 I HA -0.288 3.882 4.170 0.000 0.000 0.242 408 I C 2.805 178.906 176.117 -0.027 0.000 1.091 408 I CA 1.751 63.047 61.300 -0.006 0.000 1.368 408 I CB -0.380 37.601 38.000 -0.032 0.000 1.058 408 I HN 0.497 nan 8.210 nan 0.000 0.410 409 Q N 1.038 120.820 119.800 -0.030 0.000 2.096 409 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 409 Q C 2.084 178.068 176.000 -0.026 0.000 0.982 409 Q CA 1.911 57.689 55.803 -0.042 0.000 0.850 409 Q CB -0.097 28.616 28.738 -0.042 0.000 0.901 409 Q HN 0.559 nan 8.270 nan 0.000 0.422 410 A N 0.152 122.969 122.820 -0.006 0.000 2.235 410 A HA -0.007 4.313 4.320 0.000 0.000 0.208 410 A C 0.203 177.790 177.584 0.005 0.000 1.172 410 A CA 0.348 52.387 52.037 0.002 0.000 0.786 410 A CB 0.117 19.127 19.000 0.016 0.000 0.804 410 A HN 0.336 nan 8.150 nan 0.000 0.479 411 K N -1.090 119.311 120.400 0.002 0.000 3.071 411 K HA -0.177 4.143 4.320 0.000 0.000 0.265 411 K C -0.175 176.437 176.600 0.018 0.000 1.060 411 K CA 1.012 57.302 56.287 0.006 0.000 0.767 411 K CB -2.262 30.239 32.500 0.001 0.000 1.241 411 K HN 0.658 nan 8.250 nan 0.000 0.486 412 M N 0.359 119.975 119.600 0.027 0.000 2.202 412 M HA 0.077 4.557 4.480 0.000 0.000 0.316 412 M C 1.405 177.726 176.300 0.034 0.000 1.138 412 M CA 0.406 55.726 55.300 0.033 0.000 1.151 412 M CB 0.720 33.347 32.600 0.045 0.000 1.422 412 M HN 0.311 nan 8.290 nan 0.000 0.471 413 T N -2.173 112.397 114.554 0.027 0.000 2.938 413 T HA 0.484 4.834 4.350 0.000 0.000 0.285 413 T C 1.138 175.830 174.700 -0.014 0.000 1.028 413 T CA -0.989 61.119 62.100 0.013 0.000 1.005 413 T CB 0.726 69.601 68.868 0.011 0.000 1.157 413 T HN 0.719 nan 8.240 nan 0.000 0.550 414 I N -1.460 119.063 120.570 -0.078 0.000 2.335 414 I HA -0.067 4.103 4.170 0.000 0.000 0.251 414 I C 2.320 178.368 176.117 -0.114 0.000 1.129 414 I CA 1.403 62.616 61.300 -0.146 0.000 1.402 414 I CB -0.545 37.249 38.000 -0.344 0.000 1.069 414 I HN 0.744 nan 8.210 nan 0.000 0.424 415 E N 1.380 121.545 120.200 -0.059 0.000 2.106 415 E HA -0.208 4.142 4.350 0.000 0.000 0.192 415 E C 1.685 178.318 176.600 0.056 0.000 0.984 415 E CA 1.225 57.631 56.400 0.010 0.000 0.806 415 E CB 0.059 29.810 29.700 0.085 0.000 0.750 415 E HN 0.538 nan 8.360 nan 0.000 0.458 416 D N 0.485 120.909 120.400 0.040 0.000 2.117 416 D HA -0.164 4.476 4.640 0.000 0.000 0.197 416 D C 2.020 178.327 176.300 0.011 0.000 0.987 416 D CA 0.885 54.913 54.000 0.047 0.000 0.829 416 D CB -0.081 40.740 40.800 0.036 0.000 0.961 416 D HN 0.274 nan 8.370 nan 0.000 0.460 417 L N 0.542 121.763 121.223 -0.003 0.000 2.240 417 L HA 0.004 4.344 4.340 0.000 0.000 0.211 417 L C 2.535 179.365 176.870 -0.067 0.000 1.106 417 L CA 0.536 55.388 54.840 0.020 0.000 0.793 417 L CB -0.372 41.739 42.059 0.087 0.000 0.927 417 L HN -0.052 nan 8.230 nan 0.000 0.446 418 A N -0.212 122.468 122.820 -0.234 0.000 1.933 418 A HA -0.201 4.119 4.320 0.000 0.000 0.218 418 A C 1.445 178.661 177.584 -0.614 0.000 1.175 418 A CA 1.537 53.255 52.037 -0.530 0.000 0.628 418 A CB -0.532 17.939 19.000 -0.882 0.000 0.814 418 A HN 0.474 nan 8.150 nan 0.000 0.444 419 Y N -0.805 119.525 120.300 0.049 0.000 2.636 419 Y HA 0.586 5.136 4.550 0.000 0.000 0.260 419 Y C 1.072 176.934 175.900 -0.063 0.000 1.177 419 Y CA -0.794 57.357 58.100 0.085 0.000 1.209 419 Y CB -0.568 37.930 38.460 0.063 0.000 1.166 419 Y HN 0.290 nan 8.280 nan 0.000 0.531 420 A N 0.405 123.132 122.820 -0.155 0.000 2.425 420 A HA 0.146 4.466 4.320 0.000 0.000 0.249 420 A C -0.198 176.977 177.584 -0.681 0.000 1.084 420 A CA -0.320 51.451 52.037 -0.443 0.000 0.781 420 A CB 0.022 18.606 19.000 -0.694 0.000 1.019 420 A HN 0.313 nan 8.150 nan 0.000 0.490 421 D N 1.658 121.763 120.400 -0.492 0.000 2.383 421 D HA 0.372 5.012 4.640 0.000 0.000 0.245 421 D C -1.093 175.035 176.300 -0.287 0.000 1.263 421 D CA 0.375 54.190 54.000 -0.310 0.000 0.936 421 D CB -0.505 40.222 40.800 -0.120 0.000 1.053 421 D HN 0.181 nan 8.370 nan 0.000 0.507 422 F N 3.703 123.673 119.950 0.032 0.000 2.480 422 F HA 0.364 4.891 4.527 0.000 0.000 0.329 422 F C 0.279 176.090 175.800 0.019 0.000 1.091 422 F CA -1.729 56.287 58.000 0.026 0.000 0.972 422 F CB 0.646 39.627 39.000 -0.032 0.000 1.150 422 F HN 0.185 nan 8.300 nan 0.000 0.467 423 F N 2.050 122.119 119.950 0.200 0.000 2.490 423 F HA 0.522 5.049 4.527 0.000 0.000 0.336 423 F C -0.957 174.953 175.800 0.182 0.000 1.178 423 F CA -1.129 56.940 58.000 0.114 0.000 1.301 423 F CB 0.300 39.308 39.000 0.013 0.000 1.175 423 F HN 0.295 nan 8.300 nan 0.000 0.593 424 F N 3.288 123.270 119.950 0.054 0.000 2.529 424 F HA 0.528 5.055 4.527 0.000 0.000 0.320 424 F C -1.378 174.541 175.800 0.199 0.000 1.118 424 F CA -0.686 57.301 58.000 -0.021 0.000 0.915 424 F CB 1.610 40.586 39.000 -0.041 0.000 1.161 424 F HN 0.697 nan 8.300 nan 0.000 0.445 425 Q N 8.000 127.563 119.800 -0.395 0.000 2.313 425 Q HA 0.289 4.630 4.340 0.000 0.000 0.260 425 Q C -2.604 173.230 176.000 -0.276 0.000 0.972 425 Q CA -1.777 53.756 55.803 -0.450 0.000 0.886 425 Q CB 3.133 31.974 28.738 0.173 0.000 1.373 425 Q HN 0.453 nan 8.270 nan 0.000 0.416 426 P HA -0.037 nan 4.420 nan 0.000 0.234 426 P C 0.632 177.937 177.300 0.007 0.000 1.167 426 P CA 0.834 63.937 63.100 0.005 0.000 0.763 426 P CB 0.281 32.090 31.700 0.181 0.000 0.835 427 A N -1.674 121.142 122.820 -0.006 0.000 2.169 427 A HA 0.091 4.411 4.320 0.000 0.000 0.212 427 A C 1.513 178.945 177.584 -0.253 0.000 1.153 427 A CA 0.617 52.550 52.037 -0.173 0.000 0.756 427 A CB -0.982 17.828 19.000 -0.317 0.000 0.813 427 A HN 0.106 nan 8.150 nan 0.000 0.471 428 F N -0.196 119.797 119.950 0.072 0.000 2.637 428 F HA 0.215 4.742 4.527 0.000 0.000 0.284 428 F C 0.596 176.481 175.800 0.141 0.000 1.105 428 F CA 0.361 58.452 58.000 0.151 0.000 1.356 428 F CB 0.554 39.699 39.000 0.241 0.000 1.096 428 F HN 0.355 nan 8.300 nan 0.000 0.616 429 D N -1.525 119.031 120.400 0.260 0.000 2.865 429 D HA 0.241 4.881 4.640 0.000 0.000 0.343 429 D C -1.273 175.175 176.300 0.247 0.000 1.372 429 D CA -0.848 53.273 54.000 0.201 0.000 0.862 429 D CB 1.013 41.873 40.800 0.101 0.000 1.425 429 D HN -0.156 nan 8.370 nan 0.000 0.501 430 K N -0.579 119.916 120.400 0.158 0.000 2.139 430 K HA 0.503 4.823 4.320 0.000 0.000 0.243 430 K C -1.860 174.629 176.600 -0.185 0.000 0.983 430 K CA -1.865 54.447 56.287 0.041 0.000 0.890 430 K CB 1.381 33.879 32.500 -0.005 0.000 1.090 430 K HN 0.083 nan 8.250 nan 0.000 0.445 431 P HA -0.137 nan 4.420 nan 0.000 0.218 431 P C -0.823 176.142 177.300 -0.557 0.000 1.148 431 P CA 1.097 63.607 63.100 -0.983 0.000 0.822 431 P CB 0.195 31.289 31.700 -1.011 0.000 0.784 432 W N 1.093 122.283 121.300 -0.183 0.000 2.361 432 W HA 0.255 4.915 4.660 0.000 0.000 0.314 432 W C 0.782 177.259 176.519 -0.070 0.000 1.041 432 W CA -0.914 56.377 57.345 -0.090 0.000 1.241 432 W CB 0.215 29.621 29.460 -0.090 0.000 1.279 432 W HN -0.136 nan 8.180 nan 0.000 0.436 433 N N 2.429 121.224 118.700 0.159 0.000 2.322 433 N HA 0.084 4.825 4.740 0.000 0.000 0.270 433 N C 0.912 176.406 175.510 -0.025 0.000 1.286 433 N CA -0.268 52.809 53.050 0.045 0.000 0.948 433 N CB 0.410 38.880 38.487 -0.028 0.000 1.164 433 N HN 0.591 nan 8.380 nan 0.000 0.551 434 I N -0.342 120.151 120.570 -0.128 0.000 2.335 434 I HA -0.224 3.946 4.170 0.000 0.000 0.251 434 I C 1.714 177.470 176.117 -0.603 0.000 1.129 434 I CA 1.204 62.335 61.300 -0.282 0.000 1.402 434 I CB -0.023 37.844 38.000 -0.221 0.000 1.069 434 I HN 0.473 nan 8.210 nan 0.000 0.424 435 I N 0.396 120.643 120.570 -0.540 0.000 2.277 435 I HA -0.270 3.900 4.170 0.000 0.000 0.243 435 I C 1.998 178.041 176.117 -0.123 0.000 1.094 435 I CA 1.560 62.573 61.300 -0.479 0.000 1.393 435 I CB -0.619 37.219 38.000 -0.270 0.000 1.078 435 I HN 0.253 nan 8.210 nan 0.000 0.417 436 N N 0.299 119.048 118.700 0.083 0.000 2.061 436 N HA -0.184 4.556 4.740 0.000 0.000 0.193 436 N C 1.688 177.166 175.510 -0.053 0.000 1.030 436 N CA 2.083 55.202 53.050 0.115 0.000 0.856 436 N CB -0.207 38.488 38.487 0.346 0.000 1.023 436 N HN 0.270 nan 8.380 nan 0.000 0.424 437 T N 0.397 114.916 114.554 -0.058 0.000 2.684 437 T HA -0.138 4.212 4.350 0.000 0.000 0.267 437 T C 2.033 176.667 174.700 -0.111 0.000 1.036 437 T CA 1.344 63.376 62.100 -0.113 0.000 1.148 437 T CB -0.412 68.417 68.868 -0.064 0.000 0.863 437 T HN 0.364 nan 8.240 nan 0.000 0.436 438 A N 1.243 124.015 122.820 -0.080 0.000 1.930 438 A HA 0.253 4.573 4.320 0.000 0.000 0.217 438 A C 2.605 180.190 177.584 0.001 0.000 1.175 438 A CA 1.651 53.711 52.037 0.039 0.000 0.627 438 A CB -0.953 18.199 19.000 0.254 0.000 0.815 438 A HN 0.504 nan 8.150 nan 0.000 0.443 439 A N -0.809 121.979 122.820 -0.052 0.000 1.969 439 A HA 0.057 4.377 4.320 0.000 0.000 0.218 439 A C 1.975 179.435 177.584 -0.208 0.000 1.169 439 A CA 1.458 53.427 52.037 -0.115 0.000 0.635 439 A CB -0.427 18.507 19.000 -0.110 0.000 0.810 439 A HN 0.384 nan 8.150 nan 0.000 0.445 440 L N -0.004 121.063 121.223 -0.261 0.000 2.046 440 L HA -0.111 4.229 4.340 0.000 0.000 0.208 440 L C 2.364 179.108 176.870 -0.210 0.000 1.077 440 L CA 1.733 56.377 54.840 -0.327 0.000 0.747 440 L CB -0.941 40.846 42.059 -0.454 0.000 0.896 440 L HN 0.355 nan 8.230 nan 0.000 0.432 441 E N -0.554 119.559 120.200 -0.146 0.000 2.077 441 E HA -0.159 4.191 4.350 0.000 0.000 0.193 441 E C 2.224 178.787 176.600 -0.061 0.000 0.989 441 E CA 1.324 57.675 56.400 -0.081 0.000 0.800 441 E CB -0.230 29.453 29.700 -0.029 0.000 0.746 441 E HN 0.466 nan 8.360 nan 0.000 0.452 442 A N 0.841 123.609 122.820 -0.087 0.000 1.898 442 A HA -0.123 4.197 4.320 0.000 0.000 0.216 442 A C 2.623 180.106 177.584 -0.168 0.000 1.181 442 A CA 1.324 53.276 52.037 -0.141 0.000 0.620 442 A CB -0.647 18.137 19.000 -0.360 0.000 0.819 442 A HN 0.134 nan 8.150 nan 0.000 0.442 443 V N 0.334 120.145 119.914 -0.172 0.000 2.287 443 V HA -0.319 3.801 4.120 0.000 0.000 0.248 443 V C 2.477 178.530 176.094 -0.068 0.000 1.053 443 V CA 2.483 64.710 62.300 -0.121 0.000 1.027 443 V CB -0.697 31.054 31.823 -0.120 0.000 0.646 443 V HN 0.580 nan 8.190 nan 0.000 0.447 444 K N -0.210 120.149 120.400 -0.068 0.000 2.063 444 K HA -0.276 4.044 4.320 0.000 0.000 0.208 444 K C 2.244 178.836 176.600 -0.013 0.000 1.048 444 K CA 1.859 58.122 56.287 -0.040 0.000 0.928 444 K CB -0.267 32.205 32.500 -0.047 0.000 0.713 444 K HN 0.517 nan 8.250 nan 0.000 0.442 445 Q N 0.812 120.613 119.800 0.001 0.000 2.291 445 Q HA -0.157 4.183 4.340 0.000 0.000 0.206 445 Q C 0.773 176.805 176.000 0.054 0.000 0.976 445 Q CA 1.190 57.018 55.803 0.041 0.000 0.875 445 Q CB 0.346 29.138 28.738 0.090 0.000 0.927 445 Q HN 0.162 nan 8.270 nan 0.000 0.450 446 E N -0.111 120.109 120.200 0.033 0.000 2.501 446 E HA 0.114 4.464 4.350 0.000 0.000 0.201 446 E C -0.160 176.454 176.600 0.023 0.000 1.016 446 E CA -0.056 56.370 56.400 0.042 0.000 0.920 446 E CB 0.520 30.241 29.700 0.035 0.000 1.023 446 E HN 0.110 nan 8.360 nan 0.000 0.474 447 R N 0.000 120.507 120.500 0.012 0.000 2.786 447 R HA 0.000 4.340 4.340 0.000 0.000 0.208 447 R CA 0.000 56.105 56.100 0.008 0.000 0.921 447 R CB 0.000 30.300 30.300 0.000 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535