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 1omo_1_A DATA FIRST_RESID 1 DATA SEQUENCE METLILTQEE VESLISMDEA MNAVEEAFRL YALGKAQMPP KVYLEFEKGD DATA SEQUENCE LRAMPAHLMG YAGLKWVNSH PGNPDKGLPT VMALMILNSP ETGFPLAVMD DATA SEQUENCE ATYTTSLRTG AAGGIAAKYL ARKNSSVFGF IGCGTQAYFQ LEALRRVFDI DATA SEQUENCE GEVKAYDVRE KAAKKFVSYC EDRGISASVQ PAEEASRCDV LVTTTPSRKP DATA SEQUENCE VVKAEWVEEG THINAIGADG PGKQELDVEI LKKAKIVVDD LEQAKHGGEI DATA SEQUENCE NVAVSKGVIG VEDVHATIGE VIAGLKDGRE SDEEITIFDS TGLAIQDVAV DATA SEQUENCE AKVVYENALS KNVGSKIKFF 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 0.000 176.424 176.300 0.206 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 E N 1.499 121.840 120.200 0.235 0.000 2.248 2 E HA 0.669 5.018 4.350 -0.001 0.000 0.267 2 E C -0.918 175.928 176.600 0.410 0.000 0.877 2 E CA -0.446 56.105 56.400 0.252 0.000 0.759 2 E CB 2.246 32.025 29.700 0.131 0.000 1.182 2 E HN 0.526 nan 8.360 nan 0.000 0.418 3 T N 2.273 116.990 114.554 0.272 0.000 2.794 3 T HA 0.331 4.680 4.350 -0.001 0.000 0.280 3 T C -0.078 174.721 174.700 0.164 0.000 0.987 3 T CA -0.576 61.671 62.100 0.245 0.000 0.993 3 T CB 0.723 69.733 68.868 0.236 0.000 0.939 3 T HN 0.191 nan 8.240 nan 0.000 0.449 4 L N 5.066 126.414 121.223 0.208 0.000 2.349 4 L HA 0.449 4.788 4.340 -0.001 0.000 0.275 4 L C -0.812 176.141 176.870 0.140 0.000 1.115 4 L CA -0.169 54.780 54.840 0.181 0.000 0.820 4 L CB 0.209 42.441 42.059 0.289 0.000 1.135 4 L HN 0.468 nan 8.230 nan 0.000 0.445 5 I N 6.876 127.501 120.570 0.092 0.000 2.362 5 I HA 0.338 4.508 4.170 -0.001 0.000 0.289 5 I C -0.461 175.698 176.117 0.069 0.000 0.994 5 I CA -0.389 60.957 61.300 0.077 0.000 1.158 5 I CB 1.165 39.189 38.000 0.040 0.000 1.315 5 I HN 0.526 nan 8.210 nan 0.000 0.451 6 L N 5.883 127.151 121.223 0.076 0.000 2.356 6 L HA 0.422 4.762 4.340 -0.001 0.000 0.277 6 L C 0.639 177.539 176.870 0.050 0.000 0.996 6 L CA -0.572 54.306 54.840 0.063 0.000 0.822 6 L CB 2.237 44.344 42.059 0.080 0.000 1.256 6 L HN 0.656 nan 8.230 nan 0.000 0.413 7 T N -1.627 112.947 114.554 0.033 0.000 2.849 7 T HA 0.101 4.450 4.350 -0.001 0.000 0.284 7 T C 0.761 175.471 174.700 0.016 0.000 1.004 7 T CA -0.368 61.746 62.100 0.023 0.000 1.021 7 T CB 1.664 70.537 68.868 0.010 0.000 1.013 7 T HN 0.708 nan 8.240 nan 0.000 0.527 8 Q N 0.083 119.890 119.800 0.012 0.000 2.061 8 Q HA -0.217 4.123 4.340 -0.001 0.000 0.204 8 Q C 2.159 178.120 176.000 -0.064 0.000 0.984 8 Q CA 2.117 57.919 55.803 -0.001 0.000 0.846 8 Q CB -0.207 28.538 28.738 0.012 0.000 0.902 8 Q HN 0.946 nan 8.270 nan 0.000 0.421 9 E N 0.070 120.237 120.200 -0.056 0.000 2.085 9 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 9 E C 1.697 178.253 176.600 -0.074 0.000 0.994 9 E CA 1.613 57.966 56.400 -0.078 0.000 0.801 9 E CB 0.084 29.756 29.700 -0.048 0.000 0.743 9 E HN 0.443 nan 8.360 nan 0.000 0.453 10 E N -0.325 119.852 120.200 -0.038 0.000 2.028 10 E HA -0.159 4.190 4.350 -0.001 0.000 0.191 10 E C 2.216 178.805 176.600 -0.020 0.000 0.988 10 E CA 1.375 57.763 56.400 -0.021 0.000 0.799 10 E CB 0.024 29.725 29.700 0.001 0.000 0.755 10 E HN 0.120 nan 8.360 nan 0.000 0.447 11 V N 1.859 121.770 119.914 -0.004 0.000 2.380 11 V HA -0.298 3.822 4.120 -0.001 0.000 0.251 11 V C 2.016 178.111 176.094 0.001 0.000 1.063 11 V CA 1.960 64.279 62.300 0.032 0.000 1.055 11 V CB -0.554 31.318 31.823 0.081 0.000 0.657 11 V HN 0.277 nan 8.190 nan 0.000 0.455 12 E N 0.580 120.672 120.200 -0.180 0.000 2.209 12 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 12 E C 2.062 178.585 176.600 -0.128 0.000 0.993 12 E CA 1.606 57.753 56.400 -0.421 0.000 0.819 12 E CB -0.191 29.117 29.700 -0.653 0.000 0.745 12 E HN 0.761 nan 8.360 nan 0.000 0.477 13 S N -0.330 115.330 115.700 -0.067 0.000 2.597 13 S HA 0.090 4.560 4.470 -0.001 0.000 0.224 13 S C 1.139 175.749 174.600 0.015 0.000 0.955 13 S CA -0.142 58.047 58.200 -0.018 0.000 0.933 13 S CB 0.345 63.530 63.200 -0.025 0.000 0.788 13 S HN 0.015 nan 8.310 nan 0.000 0.488 14 L N 1.046 122.291 121.223 0.037 0.000 2.766 14 L HA 0.616 4.955 4.340 -0.001 0.000 0.242 14 L C -0.077 176.833 176.870 0.067 0.000 1.136 14 L CA 0.173 55.040 54.840 0.045 0.000 0.933 14 L CB 0.050 42.133 42.059 0.040 0.000 1.241 14 L HN 0.418 nan 8.230 nan 0.000 0.522 15 I N -1.779 118.854 120.570 0.106 0.000 2.827 15 I HA 0.248 4.417 4.170 -0.001 0.000 0.298 15 I C -0.398 175.800 176.117 0.135 0.000 1.235 15 I CA -0.400 60.968 61.300 0.112 0.000 1.021 15 I CB 2.565 40.641 38.000 0.127 0.000 1.259 15 I HN -0.243 nan 8.210 nan 0.000 0.427 16 S N 2.710 118.472 115.700 0.103 0.000 2.608 16 S HA 0.321 4.790 4.470 -0.001 0.000 0.291 16 S C 0.664 175.329 174.600 0.108 0.000 1.146 16 S CA -0.537 57.724 58.200 0.102 0.000 1.043 16 S CB 1.353 64.595 63.200 0.069 0.000 1.037 16 S HN 0.614 nan 8.310 nan 0.000 0.520 17 M N 2.748 122.419 119.600 0.118 0.000 2.159 17 M HA -0.030 4.450 4.480 -0.001 0.000 0.263 17 M C 1.167 177.520 176.300 0.089 0.000 1.063 17 M CA 1.919 57.291 55.300 0.120 0.000 1.110 17 M CB -0.734 31.945 32.600 0.132 0.000 1.374 17 M HN 0.700 nan 8.290 nan 0.000 0.411 18 D N 0.106 120.549 120.400 0.072 0.000 2.117 18 D HA -0.158 4.481 4.640 -0.001 0.000 0.198 18 D C 1.893 178.222 176.300 0.049 0.000 0.982 18 D CA 1.526 55.559 54.000 0.055 0.000 0.828 18 D CB -0.174 40.651 40.800 0.042 0.000 0.967 18 D HN 0.579 nan 8.370 nan 0.000 0.464 19 E N 0.792 121.022 120.200 0.050 0.000 2.077 19 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 19 E C 2.140 178.762 176.600 0.036 0.000 0.989 19 E CA 0.952 57.376 56.400 0.041 0.000 0.800 19 E CB -0.036 29.689 29.700 0.042 0.000 0.746 19 E HN 0.158 nan 8.360 nan 0.000 0.452 20 A N 0.967 123.814 122.820 0.045 0.000 1.908 20 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 20 A C 2.149 179.751 177.584 0.030 0.000 1.181 20 A CA 1.529 53.585 52.037 0.031 0.000 0.627 20 A CB -0.468 18.556 19.000 0.041 0.000 0.818 20 A HN 0.156 nan 8.150 nan 0.000 0.445 21 M N -0.711 118.920 119.600 0.051 0.000 2.159 21 M HA -0.169 4.311 4.480 -0.001 0.000 0.263 21 M C 1.920 178.251 176.300 0.052 0.000 1.063 21 M CA 1.746 57.082 55.300 0.061 0.000 1.110 21 M CB -0.480 32.162 32.600 0.070 0.000 1.374 21 M HN 0.557 nan 8.290 nan 0.000 0.411 22 N N 0.068 118.793 118.700 0.041 0.000 2.142 22 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 22 N C 1.727 177.250 175.510 0.023 0.000 1.023 22 N CA 1.051 54.124 53.050 0.039 0.000 0.852 22 N CB -0.112 38.395 38.487 0.033 0.000 0.998 22 N HN 0.297 nan 8.380 nan 0.000 0.424 23 A N 0.682 123.505 122.820 0.004 0.000 1.898 23 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 23 A C 2.345 179.887 177.584 -0.069 0.000 1.181 23 A CA 1.053 53.076 52.037 -0.023 0.000 0.620 23 A CB -0.645 18.338 19.000 -0.028 0.000 0.819 23 A HN 0.091 nan 8.150 nan 0.000 0.442 24 V N -0.009 119.854 119.914 -0.084 0.000 2.427 24 V HA -0.236 3.883 4.120 -0.001 0.000 0.248 24 V C 2.481 178.454 176.094 -0.202 0.000 1.051 24 V CA 2.225 64.400 62.300 -0.207 0.000 1.048 24 V CB -0.638 31.101 31.823 -0.140 0.000 0.666 24 V HN 0.786 nan 8.190 nan 0.000 0.456 25 E N 0.330 120.534 120.200 0.007 0.000 2.051 25 E HA -0.294 4.055 4.350 -0.001 0.000 0.192 25 E C 2.185 178.835 176.600 0.084 0.000 0.991 25 E CA 1.591 58.066 56.400 0.125 0.000 0.799 25 E CB -0.059 29.733 29.700 0.154 0.000 0.748 25 E HN 0.587 nan 8.360 nan 0.000 0.449 26 E N 0.433 120.654 120.200 0.034 0.000 2.106 26 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 26 E C 1.705 178.313 176.600 0.013 0.000 0.984 26 E CA 1.396 57.816 56.400 0.033 0.000 0.806 26 E CB -0.346 29.369 29.700 0.025 0.000 0.750 26 E HN 0.351 nan 8.360 nan 0.000 0.458 27 A N -0.091 122.691 122.820 -0.064 0.000 1.883 27 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 27 A C 2.049 179.618 177.584 -0.023 0.000 1.186 27 A CA 1.573 53.546 52.037 -0.106 0.000 0.624 27 A CB -0.981 17.865 19.000 -0.256 0.000 0.822 27 A HN 0.349 nan 8.150 nan 0.000 0.444 28 F N -0.239 119.740 119.950 0.048 0.000 2.102 28 F HA -0.104 4.423 4.527 -0.001 0.000 0.298 28 F C 2.427 178.250 175.800 0.039 0.000 1.105 28 F CA 1.399 59.434 58.000 0.058 0.000 1.239 28 F CB -0.726 38.275 39.000 0.001 0.000 0.991 28 F HN 0.222 nan 8.300 nan 0.000 0.474 29 R N 0.652 121.270 120.500 0.197 0.000 2.080 29 R HA -0.192 4.148 4.340 -0.001 0.000 0.236 29 R C 2.263 178.618 176.300 0.092 0.000 1.137 29 R CA 1.796 57.954 56.100 0.097 0.000 0.943 29 R CB -0.704 29.635 30.300 0.065 0.000 0.846 29 R HN 0.287 nan 8.270 nan 0.000 0.431 30 L N -0.416 120.863 121.223 0.093 0.000 2.042 30 L HA -0.241 4.099 4.340 -0.001 0.000 0.210 30 L C 2.585 179.544 176.870 0.149 0.000 1.076 30 L CA 1.419 56.311 54.840 0.087 0.000 0.749 30 L CB -0.728 41.366 42.059 0.059 0.000 0.893 30 L HN 0.297 nan 8.230 nan 0.000 0.432 31 Y N 0.781 121.101 120.300 0.033 0.000 2.224 31 Y HA -0.211 4.339 4.550 -0.001 0.000 0.289 31 Y C 2.445 178.368 175.900 0.038 0.000 1.146 31 Y CA 0.862 58.986 58.100 0.039 0.000 1.182 31 Y CB -0.453 38.053 38.460 0.076 0.000 0.983 31 Y HN 0.108 nan 8.280 nan 0.000 0.524 32 A N -0.419 122.415 122.820 0.023 0.000 2.067 32 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 32 A C 1.957 179.488 177.584 -0.088 0.000 1.158 32 A CA 1.281 53.255 52.037 -0.106 0.000 0.661 32 A CB -0.894 18.076 19.000 -0.049 0.000 0.801 32 A HN 0.462 nan 8.150 nan 0.000 0.452 33 L N -1.045 120.163 121.223 -0.026 0.000 2.629 33 L HA 0.226 4.565 4.340 -0.001 0.000 0.230 33 L C 1.616 178.476 176.870 -0.016 0.000 1.151 33 L CA 0.405 55.233 54.840 -0.020 0.000 0.924 33 L CB -0.207 41.853 42.059 0.002 0.000 1.137 33 L HN 0.538 nan 8.230 nan 0.000 0.457 34 G N 0.613 109.397 108.800 -0.027 0.000 2.189 34 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.267 34 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.267 34 G C 0.842 175.767 174.900 0.042 0.000 0.975 34 G CA 0.412 45.513 45.100 0.001 0.000 0.644 34 G HN 0.453 nan 8.290 nan 0.000 0.537 35 K N 0.330 120.757 120.400 0.045 0.000 2.551 35 K HA 0.555 4.874 4.320 -0.001 0.000 0.204 35 K C 0.751 177.350 176.600 -0.002 0.000 1.033 35 K CA 0.610 56.907 56.287 0.016 0.000 1.187 35 K CB 0.404 32.908 32.500 0.008 0.000 0.900 35 K HN 0.664 nan 8.250 nan 0.000 0.499 36 A N 1.016 123.883 122.820 0.078 0.000 2.539 36 A HA 0.391 4.710 4.320 -0.001 0.000 0.296 36 A C -1.537 176.104 177.584 0.096 0.000 1.073 36 A CA -0.695 51.359 52.037 0.029 0.000 0.700 36 A CB 1.538 20.572 19.000 0.056 0.000 1.296 36 A HN 0.166 nan 8.150 nan 0.000 0.405 37 Q N 1.066 120.861 119.800 -0.009 0.000 2.337 37 Q HA 0.771 5.111 4.340 -0.001 0.000 0.266 37 Q C -1.370 174.594 176.000 -0.059 0.000 1.023 37 Q CA -0.543 55.292 55.803 0.053 0.000 0.829 37 Q CB 1.498 30.300 28.738 0.106 0.000 1.306 37 Q HN 0.832 nan 8.270 nan 0.000 0.449 38 M N 5.065 124.622 119.600 -0.071 0.000 2.272 38 M HA 0.419 4.898 4.480 -0.001 0.000 0.240 38 M C -2.749 173.527 176.300 -0.041 0.000 0.991 38 M CA -1.429 53.780 55.300 -0.152 0.000 1.008 38 M CB 1.835 34.164 32.600 -0.451 0.000 2.221 38 M HN 0.476 nan 8.290 nan 0.000 0.469 39 P HA 0.516 nan 4.420 nan 0.000 0.276 39 P C -2.659 174.633 177.300 -0.014 0.000 1.252 39 P CA -0.611 62.488 63.100 -0.002 0.000 0.802 39 P CB 0.001 31.695 31.700 -0.011 0.000 1.035 40 P HA 0.092 nan 4.420 nan 0.000 0.270 40 P C -0.524 176.739 177.300 -0.063 0.000 1.223 40 P CA 0.022 63.112 63.100 -0.017 0.000 0.785 40 P CB 0.410 32.106 31.700 -0.007 0.000 0.923 41 K N 0.356 120.689 120.400 -0.112 0.000 2.319 41 K HA 0.310 4.630 4.320 -0.001 0.000 0.265 41 K C -0.546 175.876 176.600 -0.298 0.000 1.000 41 K CA -0.447 55.700 56.287 -0.234 0.000 0.943 41 K CB 0.350 32.622 32.500 -0.380 0.000 0.950 41 K HN 0.135 nan 8.250 nan 0.000 0.485 42 V N 3.177 122.924 119.914 -0.278 0.000 2.459 42 V HA 0.270 4.389 4.120 -0.001 0.000 0.295 42 V C -1.013 174.941 176.094 -0.233 0.000 1.029 42 V CA -0.861 61.346 62.300 -0.156 0.000 0.874 42 V CB 0.588 32.399 31.823 -0.020 0.000 0.985 42 V HN 0.541 nan 8.190 nan 0.000 0.438 43 Y N 4.352 124.653 120.300 0.001 0.000 2.387 43 Y HA 0.694 5.243 4.550 -0.001 0.000 0.336 43 Y C -0.240 175.623 175.900 -0.062 0.000 1.067 43 Y CA -0.963 57.112 58.100 -0.041 0.000 1.114 43 Y CB 1.734 40.153 38.460 -0.068 0.000 1.208 43 Y HN 0.402 nan 8.280 nan 0.000 0.458 44 L N 3.854 125.067 121.223 -0.017 0.000 2.388 44 L HA 0.396 4.736 4.340 -0.001 0.000 0.267 44 L C -0.861 175.633 176.870 -0.626 0.000 0.995 44 L CA -0.924 53.799 54.840 -0.194 0.000 0.864 44 L CB 0.740 42.761 42.059 -0.065 0.000 1.216 44 L HN 0.557 nan 8.230 nan 0.000 0.430 45 E N 4.120 124.067 120.200 -0.423 0.000 2.283 45 E HA 0.397 4.747 4.350 -0.001 0.000 0.278 45 E C -0.816 175.499 176.600 -0.475 0.000 1.027 45 E CA 0.097 56.232 56.400 -0.442 0.000 0.843 45 E CB 1.187 30.776 29.700 -0.185 0.000 1.062 45 E HN 0.323 nan 8.360 nan 0.000 0.401 46 F N -0.099 119.850 119.950 -0.003 0.000 2.631 46 F HA 0.257 4.784 4.527 -0.001 0.000 0.350 46 F C 1.872 177.660 175.800 -0.020 0.000 1.080 46 F CA -0.898 57.109 58.000 0.011 0.000 1.026 46 F CB 1.130 40.160 39.000 0.051 0.000 1.347 46 F HN 0.401 nan 8.300 nan 0.000 0.501 47 E N 0.164 120.493 120.200 0.214 0.000 2.112 47 E HA -0.045 4.304 4.350 -0.001 0.000 0.190 47 E C 0.931 177.571 176.600 0.066 0.000 0.979 47 E CA 0.893 57.351 56.400 0.098 0.000 0.814 47 E CB 0.182 29.930 29.700 0.081 0.000 0.762 47 E HN 0.428 nan 8.360 nan 0.000 0.460 48 K N -0.196 120.263 120.400 0.098 0.000 2.446 48 K HA 0.212 4.531 4.320 -0.001 0.000 0.203 48 K C 0.039 176.571 176.600 -0.112 0.000 1.027 48 K CA 0.162 56.484 56.287 0.059 0.000 1.166 48 K CB 1.337 33.923 32.500 0.143 0.000 0.869 48 K HN 0.184 nan 8.250 nan 0.000 0.504 49 G N 1.363 110.040 108.800 -0.205 0.000 2.302 49 G HA2 -0.027 3.932 3.960 -0.001 0.000 0.264 49 G HA3 -0.027 3.932 3.960 -0.001 0.000 0.264 49 G C -2.075 172.640 174.900 -0.307 0.000 1.335 49 G CA -0.403 44.383 45.100 -0.523 0.000 0.982 49 G HN 0.224 nan 8.290 nan 0.000 0.473 50 D N -1.383 118.836 120.400 -0.303 0.000 2.692 50 D HA 0.690 5.330 4.640 -0.001 0.000 0.303 50 D C -1.272 175.014 176.300 -0.023 0.000 1.278 50 D CA -0.567 53.296 54.000 -0.229 0.000 0.852 50 D CB 1.098 41.752 40.800 -0.244 0.000 1.375 50 D HN 0.786 nan 8.370 nan 0.000 0.453 51 L N -0.700 120.375 121.223 -0.247 0.000 2.388 51 L HA 0.676 5.016 4.340 -0.001 0.000 0.264 51 L C -0.505 176.094 176.870 -0.451 0.000 0.998 51 L CA -0.713 53.858 54.840 -0.448 0.000 0.817 51 L CB 2.160 43.801 42.059 -0.697 0.000 1.338 51 L HN 0.355 nan 8.230 nan 0.000 0.414 52 R N 1.721 121.936 120.500 -0.475 0.000 2.628 52 R HA 0.785 5.125 4.340 -0.001 0.000 0.288 52 R C -1.159 175.209 176.300 0.114 0.000 0.980 52 R CA -0.785 55.185 56.100 -0.216 0.000 0.891 52 R CB 2.219 32.351 30.300 -0.280 0.000 1.188 52 R HN 0.618 nan 8.270 nan 0.000 0.450 53 A N 3.609 126.595 122.820 0.277 0.000 2.288 53 A HA 0.620 4.939 4.320 -0.001 0.000 0.320 53 A C -0.384 177.234 177.584 0.056 0.000 1.217 53 A CA -0.618 51.611 52.037 0.321 0.000 0.840 53 A CB 0.572 19.684 19.000 0.186 0.000 1.179 53 A HN 0.707 nan 8.150 nan 0.000 0.504 54 M N 5.489 125.118 119.600 0.048 0.000 1.960 54 M HA 0.278 4.757 4.480 -0.001 0.000 0.271 54 M C -2.740 173.549 176.300 -0.018 0.000 0.862 54 M CA -1.400 53.891 55.300 -0.016 0.000 0.854 54 M CB 1.992 34.578 32.600 -0.024 0.000 1.575 54 M HN 0.454 nan 8.290 nan 0.000 0.375 55 P HA 0.735 nan 4.420 nan 0.000 0.287 55 P C -1.237 176.041 177.300 -0.037 0.000 1.270 55 P CA -0.314 62.766 63.100 -0.033 0.000 0.844 55 P CB 2.106 33.782 31.700 -0.040 0.000 1.068 56 A N 1.318 124.127 122.820 -0.019 0.000 2.608 56 A HA 0.555 4.875 4.320 -0.001 0.000 0.292 56 A C -1.860 175.772 177.584 0.080 0.000 1.066 56 A CA -0.539 51.490 52.037 -0.013 0.000 0.676 56 A CB 1.223 20.181 19.000 -0.070 0.000 1.277 56 A HN 0.803 nan 8.150 nan 0.000 0.413 57 H N 1.391 120.436 119.070 -0.041 0.000 2.782 57 H HA 0.750 5.305 4.556 -0.001 0.000 0.347 57 H C -1.213 174.119 175.328 0.006 0.000 1.038 57 H CA -0.322 55.724 56.048 -0.003 0.000 1.255 57 H CB 1.121 30.883 29.762 -0.000 0.000 1.623 57 H HN 1.155 nan 8.280 nan 0.000 0.525 58 L N 1.914 123.139 121.223 0.003 0.000 3.075 58 L HA 0.246 4.585 4.340 -0.001 0.000 0.274 58 L C -0.471 176.435 176.870 0.060 0.000 1.006 58 L CA -1.117 53.660 54.840 -0.105 0.000 0.972 58 L CB 1.246 43.264 42.059 -0.068 0.000 1.515 58 L HN 0.829 nan 8.230 nan 0.000 0.402 59 M N 0.764 120.389 119.600 0.042 0.000 2.703 59 M HA -0.206 4.273 4.480 -0.001 0.000 0.186 59 M C 1.053 177.490 176.300 0.227 0.000 0.582 59 M CA 1.432 56.803 55.300 0.118 0.000 0.578 59 M CB -2.220 30.450 32.600 0.117 0.000 2.115 59 M HN 1.535 nan 8.290 nan 0.000 0.611 60 G N -1.833 107.073 108.800 0.176 0.000 2.176 60 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.253 60 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.253 60 G C -0.300 174.612 174.900 0.018 0.000 0.979 60 G CA 0.412 45.583 45.100 0.119 0.000 0.641 60 G HN 0.563 nan 8.290 nan 0.000 0.530 61 Y N -0.039 120.353 120.300 0.153 0.000 2.633 61 Y HA 0.793 5.343 4.550 -0.000 0.000 0.339 61 Y C 0.410 176.393 175.900 0.139 0.000 1.045 61 Y CA -0.411 57.751 58.100 0.103 0.000 1.098 61 Y CB 2.074 40.565 38.460 0.052 0.000 1.296 61 Y HN 0.626 nan 8.280 nan 0.000 0.494 62 A N 0.126 123.065 122.820 0.198 0.000 2.498 62 A HA 0.956 5.275 4.320 -0.001 0.000 0.298 62 A C -0.619 176.997 177.584 0.054 0.000 1.075 62 A CA -0.144 51.938 52.037 0.074 0.000 0.714 62 A CB 1.666 20.601 19.000 -0.110 0.000 1.299 62 A HN 1.125 nan 8.150 nan 0.000 0.407 63 G N -0.904 107.908 108.800 0.018 0.000 2.523 63 G HA2 0.606 4.566 3.960 -0.001 0.000 0.291 63 G HA3 0.606 4.566 3.960 -0.001 0.000 0.291 63 G C -2.159 172.728 174.900 -0.021 0.000 1.450 63 G CA -0.357 44.738 45.100 -0.008 0.000 0.790 63 G HN 1.484 nan 8.290 nan 0.000 0.496 64 L N 0.183 121.389 121.223 -0.027 0.000 2.438 64 L HA 0.769 5.108 4.340 -0.001 0.000 0.270 64 L C -0.424 176.458 176.870 0.020 0.000 0.972 64 L CA -0.828 54.000 54.840 -0.020 0.000 0.831 64 L CB 1.912 43.936 42.059 -0.058 0.000 1.273 64 L HN 0.534 nan 8.230 nan 0.000 0.405 65 K N 5.017 125.447 120.400 0.050 0.000 2.159 65 K HA 0.274 4.593 4.320 -0.001 0.000 0.266 65 K C -1.695 175.034 176.600 0.215 0.000 0.975 65 K CA -0.656 55.688 56.287 0.094 0.000 0.865 65 K CB 1.195 33.723 32.500 0.047 0.000 1.087 65 K HN 0.755 nan 8.250 nan 0.000 0.446 66 W N 6.724 128.008 121.300 -0.027 0.000 2.391 66 W HA 0.365 5.025 4.660 -0.000 0.000 0.312 66 W C -1.602 174.921 176.519 0.007 0.000 1.003 66 W CA -0.765 56.571 57.345 -0.015 0.000 1.375 66 W CB 0.965 30.419 29.460 -0.009 0.000 1.253 66 W HN 0.204 nan 8.180 nan 0.000 0.416 67 V N 4.155 123.988 119.914 -0.134 0.000 2.667 67 V HA 0.473 4.593 4.120 -0.001 0.000 0.308 67 V C -0.197 175.728 176.094 -0.282 0.000 1.048 67 V CA -0.823 61.374 62.300 -0.172 0.000 0.928 67 V CB 1.542 33.315 31.823 -0.084 0.000 1.004 67 V HN 0.655 nan 8.190 nan 0.000 0.444 68 N N 0.687 119.290 118.700 -0.161 0.000 2.453 68 N HA 0.703 5.443 4.740 -0.001 0.000 0.290 68 N C -0.942 174.607 175.510 0.065 0.000 1.250 68 N CA -0.652 52.370 53.050 -0.046 0.000 0.815 68 N CB 2.366 40.866 38.487 0.021 0.000 1.381 68 N HN 0.623 nan 8.380 nan 0.000 0.510 69 S N -0.211 115.581 115.700 0.153 0.000 2.571 69 S HA 0.277 4.746 4.470 -0.001 0.000 0.238 69 S C -2.005 172.614 174.600 0.031 0.000 1.153 69 S CA -0.596 57.654 58.200 0.083 0.000 1.141 69 S CB -0.517 62.686 63.200 0.005 0.000 1.133 69 S HN 0.667 nan 8.310 nan 0.000 0.464 70 H N 3.864 122.947 119.070 0.020 0.000 2.645 70 H HA 0.338 4.893 4.556 -0.001 0.000 0.257 70 H C -2.079 173.260 175.328 0.017 0.000 1.269 70 H CA -1.449 54.616 56.048 0.028 0.000 1.409 70 H CB 1.260 31.035 29.762 0.023 0.000 1.434 70 H HN 0.302 nan 8.280 nan 0.000 0.505 71 P HA -0.217 nan 4.420 nan 0.000 0.217 71 P C 1.779 179.110 177.300 0.052 0.000 1.158 71 P CA 2.047 65.172 63.100 0.043 0.000 0.887 71 P CB 0.215 31.924 31.700 0.015 0.000 0.792 72 G N -1.611 107.226 108.800 0.061 0.000 2.708 72 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.210 72 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.210 72 G C 1.462 176.394 174.900 0.053 0.000 1.141 72 G CA 0.277 45.409 45.100 0.053 0.000 0.788 72 G HN 0.222 nan 8.290 nan 0.000 0.531 73 N N 1.186 119.928 118.700 0.069 0.000 2.058 73 N HA -0.062 4.678 4.740 -0.001 0.000 0.191 73 N C -0.004 175.523 175.510 0.029 0.000 1.037 73 N CA 1.365 54.443 53.050 0.047 0.000 0.848 73 N CB -0.825 37.696 38.487 0.056 0.000 1.021 73 N HN 0.257 nan 8.380 nan 0.000 0.422 74 P HA -0.075 nan 4.420 nan 0.000 0.215 74 P C 0.278 177.590 177.300 0.019 0.000 1.157 74 P CA 1.376 64.490 63.100 0.023 0.000 0.863 74 P CB -0.099 31.616 31.700 0.025 0.000 0.787 75 D N -0.337 120.076 120.400 0.021 0.000 2.420 75 D HA -0.098 4.542 4.640 -0.001 0.000 0.233 75 D C 1.514 177.822 176.300 0.014 0.000 1.017 75 D CA 0.936 54.947 54.000 0.017 0.000 0.951 75 D CB -0.178 40.633 40.800 0.018 0.000 0.877 75 D HN 0.390 nan 8.370 nan 0.000 0.528 76 K N -1.953 118.455 120.400 0.014 0.000 2.474 76 K HA 0.274 4.593 4.320 -0.001 0.000 0.202 76 K C 1.042 177.645 176.600 0.005 0.000 1.248 76 K CA 0.524 56.816 56.287 0.009 0.000 0.946 76 K CB 1.821 34.326 32.500 0.008 0.000 1.102 76 K HN 0.032 nan 8.250 nan 0.000 0.541 77 G N 1.624 110.428 108.800 0.006 0.000 2.148 77 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.120 77 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.120 77 G C -0.509 174.392 174.900 0.002 0.000 1.034 77 G CA -0.591 44.511 45.100 0.004 0.000 0.710 77 G HN 0.034 nan 8.290 nan 0.000 0.495 78 L N -0.745 120.481 121.223 0.005 0.000 2.540 78 L HA 0.555 4.894 4.340 -0.001 0.000 0.256 78 L C -2.517 174.360 176.870 0.013 0.000 1.001 78 L CA -2.452 52.390 54.840 0.003 0.000 0.843 78 L CB 2.626 44.680 42.059 -0.010 0.000 1.436 78 L HN -0.134 nan 8.230 nan 0.000 0.410 79 P HA 0.108 nan 4.420 nan 0.000 0.269 79 P C 0.210 177.529 177.300 0.032 0.000 1.215 79 P CA -0.116 63.000 63.100 0.025 0.000 0.780 79 P CB 0.669 32.385 31.700 0.027 0.000 0.898 80 T N -0.116 114.463 114.554 0.041 0.000 2.904 80 T HA 0.028 4.378 4.350 -0.001 0.000 0.267 80 T C 0.656 175.393 174.700 0.061 0.000 1.059 80 T CA 1.037 63.171 62.100 0.057 0.000 1.137 80 T CB -0.012 68.885 68.868 0.049 0.000 0.879 80 T HN 0.153 nan 8.240 nan 0.000 0.467 81 V N 1.803 121.741 119.914 0.040 0.000 2.487 81 V HA 0.572 4.692 4.120 -0.001 0.000 0.298 81 V C -0.601 175.503 176.094 0.017 0.000 1.028 81 V CA -0.680 61.636 62.300 0.027 0.000 0.860 81 V CB 1.731 33.565 31.823 0.018 0.000 0.991 81 V HN 0.274 nan 8.190 nan 0.000 0.427 82 M N 3.738 123.339 119.600 0.003 0.000 2.393 82 M HA 0.857 5.337 4.480 -0.001 0.000 0.299 82 M C -0.584 175.711 176.300 -0.008 0.000 1.103 82 M CA -0.386 54.915 55.300 0.002 0.000 0.910 82 M CB 2.551 35.146 32.600 -0.008 0.000 1.659 82 M HN 0.752 nan 8.290 nan 0.000 0.445 83 A N 3.490 126.318 122.820 0.013 0.000 2.515 83 A HA 0.945 5.265 4.320 -0.001 0.000 0.298 83 A C -1.784 175.832 177.584 0.054 0.000 1.059 83 A CA -0.641 51.410 52.037 0.023 0.000 0.698 83 A CB 1.612 20.620 19.000 0.014 0.000 1.289 83 A HN 0.838 nan 8.150 nan 0.000 0.404 84 L N 1.785 123.062 121.223 0.089 0.000 2.386 84 L HA 0.666 5.006 4.340 -0.001 0.000 0.271 84 L C -0.710 176.219 176.870 0.098 0.000 0.993 84 L CA -0.709 54.189 54.840 0.098 0.000 0.819 84 L CB 2.242 44.376 42.059 0.125 0.000 1.294 84 L HN 0.844 nan 8.230 nan 0.000 0.414 85 M N 4.746 124.383 119.600 0.063 0.000 2.311 85 M HA 0.555 5.034 4.480 -0.001 0.000 0.325 85 M C -1.475 174.834 176.300 0.015 0.000 1.061 85 M CA 0.014 55.337 55.300 0.038 0.000 0.957 85 M CB 1.348 33.963 32.600 0.024 0.000 1.646 85 M HN 0.361 nan 8.290 nan 0.000 0.434 86 I N 5.749 126.313 120.570 -0.011 0.000 2.330 86 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 86 I C -0.966 175.119 176.117 -0.052 0.000 1.001 86 I CA -0.527 60.745 61.300 -0.047 0.000 1.193 86 I CB 1.173 39.121 38.000 -0.087 0.000 1.345 86 I HN 0.615 nan 8.210 nan 0.000 0.461 87 L N 7.026 128.210 121.223 -0.065 0.000 2.282 87 L HA 0.450 4.790 4.340 -0.001 0.000 0.288 87 L C -0.772 176.060 176.870 -0.064 0.000 1.033 87 L CA -0.316 54.488 54.840 -0.060 0.000 0.807 87 L CB 1.153 43.137 42.059 -0.125 0.000 1.209 87 L HN 0.658 nan 8.230 nan 0.000 0.423 88 N N 1.162 119.856 118.700 -0.011 0.000 2.453 88 N HA 0.362 5.102 4.740 -0.001 0.000 0.290 88 N C -1.051 174.461 175.510 0.003 0.000 1.250 88 N CA -0.562 52.474 53.050 -0.024 0.000 0.815 88 N CB 1.775 40.225 38.487 -0.061 0.000 1.381 88 N HN 0.355 nan 8.380 nan 0.000 0.510 89 S N 0.100 115.799 115.700 -0.001 0.000 2.475 89 S HA 0.393 4.863 4.470 -0.001 0.000 0.281 89 S C -1.942 172.606 174.600 -0.087 0.000 1.198 89 S CA -1.441 56.724 58.200 -0.057 0.000 1.063 89 S CB 0.773 63.978 63.200 0.009 0.000 0.972 89 S HN 0.309 nan 8.310 nan 0.000 0.486 90 P HA 0.073 nan 4.420 nan 0.000 0.229 90 P C 0.576 177.808 177.300 -0.113 0.000 1.160 90 P CA 0.629 63.618 63.100 -0.185 0.000 0.777 90 P CB 0.227 31.777 31.700 -0.250 0.000 0.814 91 E N -1.411 118.743 120.200 -0.077 0.000 2.230 91 E HA -0.042 4.307 4.350 -0.001 0.000 0.192 91 E C 1.632 178.211 176.600 -0.036 0.000 0.987 91 E CA 1.426 57.796 56.400 -0.050 0.000 0.841 91 E CB -0.628 29.047 29.700 -0.042 0.000 0.783 91 E HN 0.316 nan 8.360 nan 0.000 0.481 92 T N -5.335 109.207 114.554 -0.021 0.000 2.975 92 T HA 0.346 4.695 4.350 -0.001 0.000 0.261 92 T C 1.632 176.344 174.700 0.021 0.000 0.984 92 T CA 0.306 62.410 62.100 0.006 0.000 0.911 92 T CB 0.737 69.625 68.868 0.033 0.000 1.127 92 T HN 0.177 nan 8.240 nan 0.000 0.514 93 G N 1.442 110.242 108.800 0.001 0.000 2.184 93 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.264 93 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.264 93 G C -0.063 174.843 174.900 0.011 0.000 0.975 93 G CA 0.118 45.202 45.100 -0.027 0.000 0.642 93 G HN 0.706 nan 8.290 nan 0.000 0.536 94 F N 3.736 123.655 119.950 -0.052 0.000 2.572 94 F HA 0.450 4.977 4.527 0.000 0.000 0.370 94 F C -1.373 174.443 175.800 0.026 0.000 1.103 94 F CA -1.436 56.567 58.000 0.005 0.000 1.286 94 F CB 0.795 39.814 39.000 0.032 0.000 1.105 94 F HN -0.000 nan 8.300 nan 0.000 0.583 95 P HA 0.015 nan 4.420 nan 0.000 0.266 95 P C 0.389 177.420 177.300 -0.448 0.000 1.586 95 P CA -0.112 62.705 63.100 -0.472 0.000 1.088 95 P CB 0.774 32.242 31.700 -0.387 0.000 1.584 96 L N 2.305 123.468 121.223 -0.100 0.000 2.083 96 L HA 0.039 4.379 4.340 -0.001 0.000 0.209 96 L C 1.326 178.177 176.870 -0.031 0.000 1.083 96 L CA 1.408 56.267 54.840 0.031 0.000 0.752 96 L CB -1.325 40.580 42.059 -0.257 0.000 0.899 96 L HN 0.374 nan 8.230 nan 0.000 0.433 97 A N -2.180 120.582 122.820 -0.097 0.000 2.612 97 A HA 0.659 4.978 4.320 -0.001 0.000 0.293 97 A C -1.515 176.076 177.584 0.011 0.000 1.075 97 A CA -0.470 51.574 52.037 0.012 0.000 0.680 97 A CB 1.544 20.570 19.000 0.043 0.000 1.279 97 A HN -0.255 nan 8.150 nan 0.000 0.411 98 V N 2.796 122.750 119.914 0.067 0.000 2.409 98 V HA 0.626 4.746 4.120 -0.001 0.000 0.290 98 V C -0.161 175.977 176.094 0.075 0.000 1.017 98 V CA -0.131 62.205 62.300 0.060 0.000 0.841 98 V CB 1.044 32.924 31.823 0.095 0.000 1.003 98 V HN 0.991 nan 8.190 nan 0.000 0.426 99 M N 1.637 121.274 119.600 0.063 0.000 2.690 99 M HA 0.755 5.234 4.480 -0.001 0.000 0.302 99 M C -0.829 175.510 176.300 0.065 0.000 1.234 99 M CA -0.841 54.501 55.300 0.069 0.000 0.853 99 M CB 1.935 34.579 32.600 0.073 0.000 1.748 99 M HN 0.473 nan 8.290 nan 0.000 0.469 100 D N 0.914 121.353 120.400 0.066 0.000 2.390 100 D HA 0.453 5.093 4.640 -0.001 0.000 0.249 100 D C 0.042 176.386 176.300 0.075 0.000 1.144 100 D CA 0.106 54.146 54.000 0.067 0.000 0.880 100 D CB 1.361 42.200 40.800 0.066 0.000 1.182 100 D HN 0.761 nan 8.370 nan 0.000 0.451 101 A N 2.923 125.781 122.820 0.064 0.000 2.564 101 A HA 0.170 4.489 4.320 -0.001 0.000 0.279 101 A C 1.600 179.208 177.584 0.040 0.000 1.232 101 A CA -0.253 51.814 52.037 0.051 0.000 0.950 101 A CB 0.046 19.066 19.000 0.033 0.000 1.138 101 A HN 0.609 nan 8.150 nan 0.000 0.526 102 T N -1.163 113.429 114.554 0.064 0.000 2.701 102 T HA -0.137 4.212 4.350 -0.001 0.000 0.263 102 T C 1.728 176.465 174.700 0.061 0.000 1.040 102 T CA 1.905 64.036 62.100 0.053 0.000 1.147 102 T CB -0.417 68.490 68.868 0.066 0.000 0.865 102 T HN 0.599 nan 8.240 nan 0.000 0.426 103 Y N 2.330 122.617 120.300 -0.022 0.000 2.200 103 Y HA -0.188 4.362 4.550 -0.001 0.000 0.290 103 Y C 2.687 178.529 175.900 -0.096 0.000 1.137 103 Y CA 1.738 59.817 58.100 -0.034 0.000 1.163 103 Y CB -0.496 37.984 38.460 0.034 0.000 0.988 103 Y HN 0.297 nan 8.280 nan 0.000 0.518 104 T N -3.700 110.831 114.554 -0.039 0.000 3.035 104 T HA -0.100 4.250 4.350 -0.001 0.000 0.268 104 T C 1.631 176.205 174.700 -0.209 0.000 1.109 104 T CA 1.388 63.392 62.100 -0.159 0.000 1.119 104 T CB -0.701 68.163 68.868 -0.005 0.000 0.900 104 T HN 0.301 nan 8.240 nan 0.000 0.503 105 T N 1.843 116.292 114.554 -0.176 0.000 2.812 105 T HA -0.023 4.326 4.350 -0.001 0.000 0.264 105 T C 2.364 176.903 174.700 -0.268 0.000 1.042 105 T CA 1.383 63.388 62.100 -0.158 0.000 1.140 105 T CB -0.446 68.365 68.868 -0.095 0.000 0.870 105 T HN 0.438 nan 8.240 nan 0.000 0.445 106 S N 1.074 116.499 115.700 -0.458 0.000 2.368 106 S HA 0.096 4.566 4.470 -0.001 0.000 0.224 106 S C 1.944 175.953 174.600 -0.986 0.000 1.029 106 S CA 0.487 58.222 58.200 -0.776 0.000 0.988 106 S CB -0.430 62.057 63.200 -1.190 0.000 0.838 106 S HN 0.304 nan 8.310 nan 0.000 0.462 107 L N 1.954 122.584 121.223 -0.989 0.000 1.989 107 L HA -0.189 4.151 4.340 -0.001 0.000 0.211 107 L C 2.460 179.217 176.870 -0.188 0.000 1.071 107 L CA 2.038 56.564 54.840 -0.524 0.000 0.749 107 L CB -0.457 41.322 42.059 -0.467 0.000 0.890 107 L HN 0.357 nan 8.230 nan 0.000 0.431 108 R N -1.318 119.079 120.500 -0.171 0.000 2.280 108 R HA -0.052 4.288 4.340 -0.001 0.000 0.207 108 R C 1.626 177.927 176.300 0.002 0.000 1.043 108 R CA 1.381 57.443 56.100 -0.063 0.000 1.006 108 R CB -1.559 28.697 30.300 -0.073 0.000 0.885 108 R HN 0.183 nan 8.270 nan 0.000 0.467 109 T N -0.166 114.373 114.554 -0.026 0.000 2.894 109 T HA 0.085 4.435 4.350 -0.001 0.000 0.258 109 T C 1.879 176.667 174.700 0.146 0.000 1.043 109 T CA 1.194 63.336 62.100 0.071 0.000 1.141 109 T CB -0.499 68.380 68.868 0.019 0.000 0.873 109 T HN 0.533 nan 8.240 nan 0.000 0.449 110 G N 1.511 110.384 108.800 0.122 0.000 2.446 110 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.217 110 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.217 110 G C 1.862 176.896 174.900 0.225 0.000 1.168 110 G CA 0.967 46.217 45.100 0.250 0.000 0.771 110 G HN 0.555 nan 8.290 nan 0.000 0.551 111 A N 1.262 124.181 122.820 0.166 0.000 1.892 111 A HA 0.147 4.467 4.320 -0.001 0.000 0.218 111 A C 2.846 180.537 177.584 0.178 0.000 1.188 111 A CA 2.599 54.725 52.037 0.148 0.000 0.631 111 A CB -0.924 18.131 19.000 0.092 0.000 0.822 111 A HN 0.910 nan 8.150 nan 0.000 0.447 112 A N -0.593 122.357 122.820 0.218 0.000 1.902 112 A HA 0.100 4.419 4.320 -0.001 0.000 0.217 112 A C 2.445 180.165 177.584 0.226 0.000 1.181 112 A CA 2.019 54.242 52.037 0.311 0.000 0.623 112 A CB -1.453 17.848 19.000 0.501 0.000 0.818 112 A HN 0.793 nan 8.150 nan 0.000 0.443 113 G N -0.570 108.415 108.800 0.309 0.000 2.446 113 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.217 113 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.217 113 G C 1.538 176.578 174.900 0.233 0.000 1.168 113 G CA 1.310 46.605 45.100 0.325 0.000 0.771 113 G HN 0.724 nan 8.290 nan 0.000 0.551 114 G N 0.818 109.750 108.800 0.220 0.000 2.418 114 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.217 114 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.217 114 G C 1.655 176.636 174.900 0.135 0.000 1.158 114 G CA 0.810 46.030 45.100 0.200 0.000 0.771 114 G HN 0.314 nan 8.290 nan 0.000 0.545 115 I N 1.734 122.374 120.570 0.117 0.000 2.252 115 I HA -0.063 4.106 4.170 -0.001 0.000 0.245 115 I C 3.232 179.396 176.117 0.078 0.000 1.102 115 I CA 1.142 62.523 61.300 0.136 0.000 1.385 115 I CB -1.206 36.913 38.000 0.199 0.000 1.064 115 I HN 0.257 nan 8.210 nan 0.000 0.414 116 A N 0.903 123.621 122.820 -0.170 0.000 1.902 116 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 116 A C 2.559 180.026 177.584 -0.196 0.000 1.181 116 A CA 1.951 53.751 52.037 -0.394 0.000 0.623 116 A CB -0.740 17.556 19.000 -1.175 0.000 0.818 116 A HN 0.404 nan 8.150 nan 0.000 0.443 117 A N -0.087 122.697 122.820 -0.060 0.000 1.930 117 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 117 A C 2.101 179.735 177.584 0.084 0.000 1.175 117 A CA 1.992 53.997 52.037 -0.053 0.000 0.627 117 A CB -0.474 18.730 19.000 0.340 0.000 0.815 117 A HN 0.590 nan 8.150 nan 0.000 0.443 118 K N -1.695 118.729 120.400 0.040 0.000 2.113 118 K HA -0.209 4.110 4.320 -0.001 0.000 0.208 118 K C 1.569 178.031 176.600 -0.229 0.000 1.047 118 K CA 2.007 58.191 56.287 -0.172 0.000 0.928 118 K CB -0.336 32.008 32.500 -0.260 0.000 0.716 118 K HN 0.559 nan 8.250 nan 0.000 0.446 119 Y N -0.835 119.404 120.300 -0.101 0.000 2.503 119 Y HA 0.031 4.580 4.550 -0.001 0.000 0.278 119 Y C 1.484 177.331 175.900 -0.089 0.000 1.111 119 Y CA 0.146 58.192 58.100 -0.089 0.000 1.270 119 Y CB 0.524 38.922 38.460 -0.103 0.000 1.063 119 Y HN 0.039 nan 8.280 nan 0.000 0.548 120 L N -1.427 119.776 121.223 -0.034 0.000 2.609 120 L HA 0.388 4.728 4.340 -0.001 0.000 0.230 120 L C 1.047 177.850 176.870 -0.111 0.000 1.064 120 L CA -0.088 54.696 54.840 -0.093 0.000 0.873 120 L CB -0.847 41.107 42.059 -0.175 0.000 1.139 120 L HN -0.061 nan 8.230 nan 0.000 0.490 121 A N 0.116 122.846 122.820 -0.151 0.000 2.322 121 A HA 0.418 4.737 4.320 -0.001 0.000 0.269 121 A C 0.294 177.929 177.584 0.085 0.000 1.094 121 A CA -0.411 51.625 52.037 -0.002 0.000 0.807 121 A CB 0.167 19.169 19.000 0.002 0.000 1.047 121 A HN 0.209 nan 8.150 nan 0.000 0.487 122 R N 0.771 121.295 120.500 0.040 0.000 2.538 122 R HA -0.012 4.327 4.340 -0.001 0.000 0.282 122 R C 0.520 176.899 176.300 0.132 0.000 1.009 122 R CA 0.254 56.384 56.100 0.050 0.000 1.063 122 R CB 0.381 30.682 30.300 0.002 0.000 0.945 122 R HN 0.737 nan 8.270 nan 0.000 0.414 123 K N 1.747 122.233 120.400 0.144 0.000 2.362 123 K HA -0.174 4.145 4.320 -0.001 0.000 0.202 123 K C 1.150 177.893 176.600 0.238 0.000 1.045 123 K CA 1.552 57.965 56.287 0.210 0.000 0.936 123 K CB -0.049 32.508 32.500 0.094 0.000 0.747 123 K HN 0.570 nan 8.250 nan 0.000 0.467 124 N N -0.497 118.281 118.700 0.130 0.000 2.268 124 N HA -0.008 4.731 4.740 -0.001 0.000 0.204 124 N C -0.594 174.934 175.510 0.030 0.000 1.124 124 N CA -0.121 52.985 53.050 0.093 0.000 0.838 124 N CB 0.253 38.769 38.487 0.048 0.000 0.994 124 N HN -0.233 nan 8.380 nan 0.000 0.489 125 S N 0.251 115.909 115.700 -0.071 0.000 2.558 125 S HA 0.135 4.604 4.470 -0.001 0.000 0.293 125 S C 0.973 175.476 174.600 -0.161 0.000 1.292 125 S CA 0.269 58.277 58.200 -0.320 0.000 1.063 125 S CB 0.609 63.329 63.200 -0.800 0.000 0.831 125 S HN 0.651 nan 8.310 nan 0.000 0.499 126 S N 0.717 116.344 115.700 -0.122 0.000 2.612 126 S HA 0.144 4.613 4.470 -0.001 0.000 0.278 126 S C -0.017 174.701 174.600 0.197 0.000 1.082 126 S CA -0.339 57.947 58.200 0.144 0.000 1.185 126 S CB 0.144 63.405 63.200 0.101 0.000 1.077 126 S HN 0.380 nan 8.310 nan 0.000 0.585 127 V N 3.508 123.390 119.914 -0.054 0.000 2.383 127 V HA 0.564 4.683 4.120 -0.001 0.000 0.275 127 V C -1.310 174.683 176.094 -0.169 0.000 1.036 127 V CA -0.316 61.993 62.300 0.014 0.000 0.889 127 V CB 0.337 32.142 31.823 -0.031 0.000 0.985 127 V HN 0.386 nan 8.190 nan 0.000 0.459 128 F N 2.826 122.801 119.950 0.042 0.000 2.449 128 F HA 0.721 5.247 4.527 -0.001 0.000 0.342 128 F C 0.804 176.658 175.800 0.090 0.000 1.127 128 F CA -0.612 57.405 58.000 0.029 0.000 0.975 128 F CB 1.914 41.008 39.000 0.156 0.000 1.146 128 F HN 0.538 nan 8.300 nan 0.000 0.444 129 G N 2.781 111.585 108.800 0.006 0.000 2.379 129 G HA2 0.617 4.577 3.960 -0.001 0.000 0.327 129 G HA3 0.617 4.577 3.960 -0.001 0.000 0.327 129 G C -1.696 173.115 174.900 -0.148 0.000 1.145 129 G CA -0.365 44.768 45.100 0.054 0.000 0.905 129 G HN 0.348 nan 8.290 nan 0.000 0.466 130 F N 2.133 122.112 119.950 0.048 0.000 2.460 130 F HA 0.408 4.934 4.527 -0.001 0.000 0.341 130 F C -0.136 175.648 175.800 -0.026 0.000 1.130 130 F CA -1.094 56.878 58.000 -0.048 0.000 0.962 130 F CB 2.132 40.965 39.000 -0.277 0.000 1.171 130 F HN 0.103 nan 8.300 nan 0.000 0.436 131 I N 3.584 124.235 120.570 0.135 0.000 2.307 131 I HA 0.567 4.737 4.170 -0.001 0.000 0.287 131 I C 0.411 176.596 176.117 0.113 0.000 1.054 131 I CA -0.580 60.833 61.300 0.188 0.000 1.218 131 I CB 0.304 38.401 38.000 0.161 0.000 1.398 131 I HN 0.694 nan 8.210 nan 0.000 0.475 132 G N 4.903 113.730 108.800 0.045 0.000 3.233 132 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.686 132 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.686 132 G C -0.524 174.282 174.900 -0.157 0.000 1.153 132 G CA -0.967 44.110 45.100 -0.039 0.000 0.853 132 G HN 0.606 nan 8.290 nan 0.000 0.582 133 C N 3.269 122.441 119.300 -0.212 0.000 2.778 133 C HA 0.680 5.140 4.460 -0.001 0.000 0.252 133 C C 1.667 176.595 174.990 -0.105 0.000 1.693 133 C CA -0.022 58.767 59.018 -0.382 0.000 1.724 133 C CB -0.499 26.997 27.740 -0.407 0.000 3.153 133 C HN 1.222 nan 8.230 nan 0.000 0.493 134 G N 0.758 109.559 108.800 0.002 0.000 2.509 134 G HA2 0.369 4.328 3.960 -0.001 0.000 0.269 134 G HA3 0.369 4.328 3.960 -0.001 0.000 0.269 134 G C 1.051 176.120 174.900 0.281 0.000 1.416 134 G CA 0.302 45.484 45.100 0.136 0.000 1.052 134 G HN 0.264 nan 8.290 nan 0.000 0.542 135 T N -0.250 114.457 114.554 0.254 0.000 2.597 135 T HA -0.246 4.103 4.350 -0.001 0.000 0.267 135 T C 2.371 177.351 174.700 0.468 0.000 1.053 135 T CA 2.171 64.469 62.100 0.330 0.000 1.165 135 T CB -0.322 68.697 68.868 0.251 0.000 0.863 135 T HN 0.443 nan 8.240 nan 0.000 0.427 136 Q N 1.170 121.170 119.800 0.333 0.000 2.181 136 Q HA -0.008 4.331 4.340 -0.001 0.000 0.205 136 Q C 2.250 178.459 176.000 0.348 0.000 0.980 136 Q CA 1.839 57.845 55.803 0.339 0.000 0.862 136 Q CB -0.836 28.014 28.738 0.187 0.000 0.905 136 Q HN 0.548 nan 8.270 nan 0.000 0.429 137 A N -0.729 122.226 122.820 0.225 0.000 1.908 137 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 137 A C 1.863 179.539 177.584 0.153 0.000 1.181 137 A CA 1.630 53.737 52.037 0.116 0.000 0.627 137 A CB -1.028 17.768 19.000 -0.340 0.000 0.818 137 A HN 0.544 nan 8.150 nan 0.000 0.445 138 Y N -1.349 119.012 120.300 0.102 0.000 2.128 138 Y HA -0.199 4.350 4.550 -0.001 0.000 0.284 138 Y C 2.171 178.017 175.900 -0.091 0.000 1.154 138 Y CA 1.850 59.894 58.100 -0.095 0.000 1.149 138 Y CB -0.735 37.473 38.460 -0.421 0.000 0.976 138 Y HN 0.336 nan 8.280 nan 0.000 0.505 139 F N -0.513 119.575 119.950 0.231 0.000 2.216 139 F HA -0.231 4.295 4.527 -0.001 0.000 0.300 139 F C 2.521 178.441 175.800 0.200 0.000 1.085 139 F CA 1.531 59.633 58.000 0.169 0.000 1.326 139 F CB -0.557 38.505 39.000 0.103 0.000 1.027 139 F HN 0.018 nan 8.300 nan 0.000 0.497 140 Q N 0.453 120.508 119.800 0.426 0.000 2.046 140 Q HA -0.154 4.185 4.340 -0.001 0.000 0.200 140 Q C 2.255 178.507 176.000 0.420 0.000 0.975 140 Q CA 1.234 57.285 55.803 0.414 0.000 0.836 140 Q CB -0.547 28.465 28.738 0.457 0.000 0.896 140 Q HN 0.368 nan 8.270 nan 0.000 0.428 141 L N 0.539 122.029 121.223 0.444 0.000 2.013 141 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 141 L C 1.732 178.715 176.870 0.190 0.000 1.073 141 L CA 2.069 57.111 54.840 0.336 0.000 0.753 141 L CB -0.765 41.343 42.059 0.081 0.000 0.890 141 L HN 0.349 nan 8.230 nan 0.000 0.432 142 E N 0.104 120.402 120.200 0.163 0.000 2.106 142 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 142 E C 2.160 178.846 176.600 0.142 0.000 0.984 142 E CA 1.296 57.775 56.400 0.131 0.000 0.806 142 E CB -0.171 29.591 29.700 0.103 0.000 0.750 142 E HN 0.616 nan 8.360 nan 0.000 0.458 143 A N 1.263 124.196 122.820 0.189 0.000 1.873 143 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 143 A C 2.388 180.072 177.584 0.165 0.000 1.186 143 A CA 0.957 53.101 52.037 0.177 0.000 0.616 143 A CB -0.721 18.406 19.000 0.212 0.000 0.823 143 A HN 0.163 nan 8.150 nan 0.000 0.442 144 L N -0.123 121.224 121.223 0.207 0.000 2.083 144 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 144 L C 2.671 179.621 176.870 0.133 0.000 1.083 144 L CA 1.722 56.701 54.840 0.231 0.000 0.752 144 L CB -0.468 41.739 42.059 0.247 0.000 0.899 144 L HN 0.572 nan 8.230 nan 0.000 0.433 145 R N -0.592 119.941 120.500 0.054 0.000 2.323 145 R HA -0.067 4.273 4.340 -0.001 0.000 0.198 145 R C 1.880 178.199 176.300 0.032 0.000 0.988 145 R CA 0.434 56.543 56.100 0.015 0.000 1.041 145 R CB -0.218 30.073 30.300 -0.015 0.000 0.926 145 R HN 0.101 nan 8.270 nan 0.000 0.476 146 R N 0.677 121.203 120.500 0.044 0.000 2.240 146 R HA 0.024 4.363 4.340 -0.001 0.000 0.203 146 R C 1.791 178.073 176.300 -0.030 0.000 1.011 146 R CA 1.061 57.172 56.100 0.017 0.000 1.007 146 R CB 0.334 30.654 30.300 0.033 0.000 0.911 146 R HN 0.342 nan 8.270 nan 0.000 0.468 147 V N -4.254 115.631 119.914 -0.048 0.000 3.604 147 V HA 0.459 4.578 4.120 -0.001 0.000 0.277 147 V C 0.056 175.891 176.094 -0.432 0.000 1.399 147 V CA -0.127 62.021 62.300 -0.254 0.000 1.034 147 V CB -0.124 31.489 31.823 -0.349 0.000 0.824 147 V HN -0.131 nan 8.190 nan 0.000 0.439 148 F N -0.208 119.763 119.950 0.036 0.000 2.601 148 F HA 0.612 5.139 4.527 -0.001 0.000 0.309 148 F C -0.438 175.366 175.800 0.007 0.000 1.089 148 F CA -0.903 57.139 58.000 0.071 0.000 0.940 148 F CB 1.740 40.879 39.000 0.231 0.000 1.273 148 F HN -0.205 nan 8.300 nan 0.000 0.450 149 D N 3.004 123.561 120.400 0.262 0.000 2.316 149 D HA 0.312 4.951 4.640 -0.001 0.000 0.245 149 D C -0.137 176.252 176.300 0.149 0.000 1.171 149 D CA 0.155 54.237 54.000 0.137 0.000 0.856 149 D CB 1.180 42.048 40.800 0.113 0.000 1.090 149 D HN 0.326 nan 8.370 nan 0.000 0.476 150 I N 2.638 123.226 120.570 0.030 0.000 2.363 150 I HA 0.087 4.256 4.170 -0.001 0.000 0.292 150 I C 1.760 177.936 176.117 0.099 0.000 1.075 150 I CA -0.213 61.083 61.300 -0.006 0.000 1.333 150 I CB 1.382 39.240 38.000 -0.235 0.000 1.415 150 I HN 0.434 nan 8.210 nan 0.000 0.502 151 G N 5.508 114.420 108.800 0.186 0.000 2.394 151 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.214 151 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.214 151 G C 0.486 175.460 174.900 0.123 0.000 1.176 151 G CA 0.363 45.544 45.100 0.133 0.000 0.786 151 G HN 0.638 nan 8.290 nan 0.000 0.533 152 E N -1.015 119.293 120.200 0.180 0.000 2.352 152 E HA 0.470 4.820 4.350 -0.001 0.000 0.280 152 E C -1.940 174.804 176.600 0.240 0.000 0.930 152 E CA -0.596 55.899 56.400 0.159 0.000 0.765 152 E CB 2.579 32.349 29.700 0.117 0.000 1.219 152 E HN -0.085 nan 8.360 nan 0.000 0.434 153 V N 3.672 123.712 119.914 0.210 0.000 2.448 153 V HA 0.413 4.532 4.120 -0.001 0.000 0.295 153 V C -0.730 175.520 176.094 0.260 0.000 1.025 153 V CA -0.666 61.819 62.300 0.308 0.000 0.859 153 V CB 1.726 33.697 31.823 0.247 0.000 0.988 153 V HN 0.549 nan 8.190 nan 0.000 0.431 154 K N 3.908 124.492 120.400 0.306 0.000 2.425 154 K HA 0.784 5.103 4.320 -0.001 0.000 0.259 154 K C -0.546 176.221 176.600 0.278 0.000 0.978 154 K CA -0.261 56.158 56.287 0.220 0.000 0.883 154 K CB 2.058 34.643 32.500 0.142 0.000 1.110 154 K HN 0.756 nan 8.250 nan 0.000 0.436 155 A N 3.334 126.295 122.820 0.235 0.000 2.303 155 A HA 0.484 4.803 4.320 -0.001 0.000 0.320 155 A C -1.707 175.978 177.584 0.168 0.000 1.192 155 A CA -0.587 51.567 52.037 0.195 0.000 0.821 155 A CB 0.451 19.571 19.000 0.199 0.000 1.188 155 A HN 0.769 nan 8.150 nan 0.000 0.492 156 Y N 2.125 122.434 120.300 0.015 0.000 2.391 156 Y HA 0.614 5.163 4.550 -0.001 0.000 0.341 156 Y C -1.118 174.775 175.900 -0.012 0.000 0.965 156 Y CA -0.599 57.504 58.100 0.004 0.000 1.067 156 Y CB 1.609 40.074 38.460 0.009 0.000 1.199 156 Y HN 0.693 nan 8.280 nan 0.000 0.450 157 D N 3.862 123.688 120.400 -0.957 0.000 2.756 157 D HA 0.185 4.824 4.640 -0.001 0.000 0.226 157 D C 0.566 176.309 176.300 -0.929 0.000 1.186 157 D CA -0.325 53.206 54.000 -0.780 0.000 0.845 157 D CB 2.650 43.251 40.800 -0.331 0.000 1.610 157 D HN 0.544 nan 8.370 nan 0.000 0.465 158 V N 1.208 120.783 119.914 -0.566 0.000 2.759 158 V HA 0.106 4.226 4.120 -0.001 0.000 0.256 158 V C 0.982 176.977 176.094 -0.164 0.000 1.080 158 V CA 0.872 63.014 62.300 -0.263 0.000 1.101 158 V CB -0.536 31.252 31.823 -0.059 0.000 0.698 158 V HN 0.311 nan 8.190 nan 0.000 0.477 159 R N 0.927 121.327 120.500 -0.166 0.000 2.233 159 R HA 0.285 4.624 4.340 -0.001 0.000 0.334 159 R C 1.075 177.317 176.300 -0.097 0.000 1.037 159 R CA -0.103 55.943 56.100 -0.090 0.000 0.920 159 R CB 1.055 31.322 30.300 -0.055 0.000 1.137 159 R HN 0.483 nan 8.270 nan 0.000 0.492 160 E N 2.841 123.000 120.200 -0.068 0.000 2.160 160 E HA -0.261 4.089 4.350 -0.001 0.000 0.195 160 E C 1.479 178.070 176.600 -0.015 0.000 0.991 160 E CA 1.320 57.693 56.400 -0.044 0.000 0.810 160 E CB 0.298 29.991 29.700 -0.012 0.000 0.742 160 E HN 0.369 nan 8.360 nan 0.000 0.466 161 K N -0.015 120.382 120.400 -0.005 0.000 2.063 161 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 161 K C 1.983 178.602 176.600 0.032 0.000 1.048 161 K CA 1.229 57.526 56.287 0.016 0.000 0.928 161 K CB -0.134 32.376 32.500 0.016 0.000 0.713 161 K HN 0.130 nan 8.250 nan 0.000 0.442 162 A N 0.844 123.675 122.820 0.018 0.000 1.898 162 A HA -0.049 4.271 4.320 -0.001 0.000 0.216 162 A C 2.278 179.894 177.584 0.054 0.000 1.181 162 A CA 1.673 53.739 52.037 0.047 0.000 0.620 162 A CB -0.615 18.394 19.000 0.015 0.000 0.819 162 A HN 0.459 nan 8.150 nan 0.000 0.442 163 A N -0.111 122.706 122.820 -0.005 0.000 1.902 163 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 163 A C 2.111 179.750 177.584 0.093 0.000 1.181 163 A CA 1.791 53.836 52.037 0.013 0.000 0.623 163 A CB -0.410 18.568 19.000 -0.038 0.000 0.818 163 A HN 0.524 nan 8.150 nan 0.000 0.443 164 K N -0.384 120.057 120.400 0.069 0.000 2.097 164 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 164 K C 2.217 178.877 176.600 0.099 0.000 1.049 164 K CA 1.572 57.903 56.287 0.074 0.000 0.933 164 K CB -0.130 32.400 32.500 0.051 0.000 0.717 164 K HN 0.522 nan 8.250 nan 0.000 0.442 165 K N 0.571 121.047 120.400 0.125 0.000 2.026 165 K HA -0.173 4.147 4.320 -0.001 0.000 0.208 165 K C 2.026 178.768 176.600 0.236 0.000 1.048 165 K CA 1.313 57.702 56.287 0.170 0.000 0.929 165 K CB -0.186 32.427 32.500 0.188 0.000 0.713 165 K HN 0.053 nan 8.250 nan 0.000 0.439 166 F N 1.114 121.090 119.950 0.042 0.000 2.134 166 F HA -0.189 4.338 4.527 -0.001 0.000 0.299 166 F C 1.772 177.521 175.800 -0.085 0.000 1.097 166 F CA 1.157 59.050 58.000 -0.178 0.000 1.264 166 F CB -0.168 38.540 39.000 -0.486 0.000 1.001 166 F HN -0.190 nan 8.300 nan 0.000 0.479 167 V N -0.711 119.245 119.914 0.070 0.000 2.343 167 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 167 V C 2.630 178.701 176.094 -0.039 0.000 1.051 167 V CA 2.083 64.380 62.300 -0.005 0.000 1.036 167 V CB -0.812 31.054 31.823 0.072 0.000 0.654 167 V HN 0.494 nan 8.190 nan 0.000 0.451 168 S N -1.538 114.174 115.700 0.020 0.000 2.383 168 S HA -0.230 4.239 4.470 -0.001 0.000 0.227 168 S C 1.941 176.547 174.600 0.011 0.000 1.026 168 S CA 1.652 59.864 58.200 0.019 0.000 0.981 168 S CB -0.408 62.821 63.200 0.048 0.000 0.818 168 S HN 0.700 nan 8.310 nan 0.000 0.472 169 Y N 1.040 121.277 120.300 -0.105 0.000 2.181 169 Y HA -0.184 4.366 4.550 -0.001 0.000 0.288 169 Y C 2.554 178.326 175.900 -0.213 0.000 1.146 169 Y CA 1.744 59.776 58.100 -0.113 0.000 1.164 169 Y CB -0.714 37.741 38.460 -0.009 0.000 0.982 169 Y HN 0.373 nan 8.280 nan 0.000 0.515 170 C N 0.382 119.600 119.300 -0.136 0.000 2.455 170 C HA -0.181 4.278 4.460 -0.001 0.000 0.281 170 C C 2.562 177.455 174.990 -0.161 0.000 1.237 170 C CA 1.593 60.484 59.018 -0.211 0.000 1.726 170 C CB -1.103 26.464 27.740 -0.287 0.000 2.068 170 C HN 0.605 nan 8.230 nan 0.000 0.466 171 E N 0.948 121.079 120.200 -0.115 0.000 2.086 171 E HA -0.227 4.122 4.350 -0.001 0.000 0.200 171 E C 1.588 178.125 176.600 -0.105 0.000 1.012 171 E CA 1.808 58.158 56.400 -0.084 0.000 0.812 171 E CB -0.250 29.419 29.700 -0.053 0.000 0.743 171 E HN 0.509 nan 8.360 nan 0.000 0.453 172 D N -0.248 120.071 120.400 -0.134 0.000 2.149 172 D HA -0.193 4.446 4.640 -0.001 0.000 0.194 172 D C 1.125 177.323 176.300 -0.170 0.000 1.001 172 D CA 1.256 55.163 54.000 -0.154 0.000 0.849 172 D CB -0.183 40.495 40.800 -0.203 0.000 0.939 172 D HN 0.334 nan 8.370 nan 0.000 0.449 173 R N -0.380 119.993 120.500 -0.211 0.000 2.721 173 R HA 0.383 4.722 4.340 -0.001 0.000 0.296 173 R C 1.058 177.289 176.300 -0.114 0.000 1.174 173 R CA 0.432 56.428 56.100 -0.175 0.000 1.129 173 R CB -0.257 29.910 30.300 -0.220 0.000 1.316 173 R HN 0.041 nan 8.270 nan 0.000 0.571 174 G N 1.479 110.223 108.800 -0.094 0.000 2.166 174 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.260 174 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.260 174 G C 0.133 175.003 174.900 -0.051 0.000 0.986 174 G CA 0.184 45.247 45.100 -0.062 0.000 0.683 174 G HN 0.450 nan 8.290 nan 0.000 0.527 175 I N 1.891 122.421 120.570 -0.067 0.000 2.325 175 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 175 I C 1.209 177.307 176.117 -0.032 0.000 1.019 175 I CA -0.154 61.118 61.300 -0.047 0.000 1.302 175 I CB 1.530 39.489 38.000 -0.069 0.000 1.401 175 I HN 0.238 nan 8.210 nan 0.000 0.485 176 S N 6.193 121.892 115.700 -0.002 0.000 2.546 176 S HA 0.529 4.998 4.470 -0.001 0.000 0.290 176 S C -0.213 174.403 174.600 0.027 0.000 1.290 176 S CA -0.202 58.005 58.200 0.013 0.000 1.069 176 S CB 0.287 63.503 63.200 0.027 0.000 0.846 176 S HN 0.772 nan 8.310 nan 0.000 0.495 177 A N 3.430 126.264 122.820 0.023 0.000 2.612 177 A HA 0.787 5.107 4.320 -0.001 0.000 0.293 177 A C -0.404 177.211 177.584 0.052 0.000 1.075 177 A CA -0.290 51.774 52.037 0.046 0.000 0.680 177 A CB 1.359 20.363 19.000 0.006 0.000 1.279 177 A HN 1.921 nan 8.150 nan 0.000 0.411 178 S N -0.201 115.548 115.700 0.081 0.000 2.570 178 S HA 0.695 5.165 4.470 -0.001 0.000 0.270 178 S C -0.895 173.763 174.600 0.096 0.000 1.149 178 S CA -0.605 57.638 58.200 0.072 0.000 0.837 178 S CB 1.014 64.248 63.200 0.056 0.000 1.124 178 S HN 1.422 nan 8.310 nan 0.000 0.465 179 V N 2.858 122.821 119.914 0.082 0.000 2.686 179 V HA 0.512 4.631 4.120 -0.001 0.000 0.295 179 V C -0.250 175.897 176.094 0.088 0.000 1.055 179 V CA 0.080 62.434 62.300 0.091 0.000 1.050 179 V CB 0.998 32.863 31.823 0.070 0.000 0.984 179 V HN 0.860 nan 8.190 nan 0.000 0.482 180 Q N 3.405 123.275 119.800 0.117 0.000 2.435 180 Q HA 0.436 4.775 4.340 -0.001 0.000 0.282 180 Q C -2.804 173.278 176.000 0.137 0.000 1.020 180 Q CA -1.816 54.040 55.803 0.089 0.000 0.820 180 Q CB 2.278 31.049 28.738 0.056 0.000 1.436 180 Q HN 0.379 nan 8.270 nan 0.000 0.395 181 P HA 0.090 nan 4.420 nan 0.000 0.271 181 P C 0.091 177.171 177.300 -0.367 0.000 1.244 181 P CA 0.194 63.239 63.100 -0.092 0.000 0.793 181 P CB 0.560 32.159 31.700 -0.168 0.000 0.984 182 A N 0.832 123.121 122.820 -0.885 0.000 1.902 182 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 182 A C 2.170 179.317 177.584 -0.728 0.000 1.181 182 A CA 1.991 53.502 52.037 -0.877 0.000 0.623 182 A CB -1.454 17.000 19.000 -0.911 0.000 0.818 182 A HN 0.696 nan 8.150 nan 0.000 0.443 183 E N -0.426 119.022 120.200 -1.255 0.000 2.085 183 E HA -0.290 4.059 4.350 -0.001 0.000 0.194 183 E C 1.924 178.063 176.600 -0.769 0.000 0.994 183 E CA 1.706 57.055 56.400 -1.752 0.000 0.801 183 E CB -0.120 28.495 29.700 -1.808 0.000 0.743 183 E HN 0.593 nan 8.360 nan 0.000 0.453 184 E N 0.222 120.133 120.200 -0.481 0.000 2.112 184 E HA -0.040 4.310 4.350 -0.001 0.000 0.190 184 E C 1.760 178.272 176.600 -0.146 0.000 0.979 184 E CA 1.317 57.566 56.400 -0.252 0.000 0.814 184 E CB -0.354 29.243 29.700 -0.172 0.000 0.762 184 E HN 0.341 nan 8.360 nan 0.000 0.460 185 A N 0.009 122.757 122.820 -0.119 0.000 1.978 185 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 185 A C 2.343 179.917 177.584 -0.018 0.000 1.170 185 A CA 1.811 53.841 52.037 -0.012 0.000 0.636 185 A CB -0.660 18.375 19.000 0.059 0.000 0.810 185 A HN 0.275 nan 8.150 nan 0.000 0.448 186 S N -1.000 114.674 115.700 -0.043 0.000 2.474 186 S HA -0.058 4.412 4.470 -0.001 0.000 0.235 186 S C 1.207 175.804 174.600 -0.005 0.000 0.997 186 S CA 0.545 58.757 58.200 0.020 0.000 0.949 186 S CB -0.221 63.076 63.200 0.161 0.000 0.766 186 S HN 0.623 nan 8.310 nan 0.000 0.517 187 R N 1.601 122.077 120.500 -0.040 0.000 2.308 187 R HA 0.329 4.668 4.340 -0.001 0.000 0.325 187 R C -0.552 175.718 176.300 -0.050 0.000 1.161 187 R CA -0.080 55.995 56.100 -0.042 0.000 1.022 187 R CB -0.518 29.746 30.300 -0.059 0.000 1.091 187 R HN 0.487 nan 8.270 nan 0.000 0.497 188 C N 0.438 119.696 119.300 -0.071 0.000 3.253 188 C HA 0.415 4.874 4.460 -0.001 0.000 0.362 188 C C 0.285 175.176 174.990 -0.165 0.000 1.487 188 C CA -0.872 58.078 59.018 -0.114 0.000 1.179 188 C CB 1.330 28.994 27.740 -0.127 0.000 1.660 188 C HN 0.658 nan 8.230 nan 0.000 0.438 189 D N 0.131 120.371 120.400 -0.267 0.000 2.277 189 D HA 0.170 4.809 4.640 -0.001 0.000 0.209 189 D C 0.245 176.332 176.300 -0.355 0.000 0.970 189 D CA 1.263 55.085 54.000 -0.296 0.000 0.874 189 D CB 0.499 41.084 40.800 -0.357 0.000 0.982 189 D HN 0.439 nan 8.370 nan 0.000 0.504 190 V N 2.008 121.599 119.914 -0.539 0.000 2.482 190 V HA 0.279 4.398 4.120 -0.001 0.000 0.295 190 V C -0.922 174.955 176.094 -0.361 0.000 1.026 190 V CA -0.885 61.140 62.300 -0.457 0.000 0.856 190 V CB 2.468 33.844 31.823 -0.744 0.000 1.001 190 V HN -0.049 nan 8.190 nan 0.000 0.424 191 L N 6.886 127.952 121.223 -0.262 0.000 2.305 191 L HA 0.696 5.036 4.340 -0.001 0.000 0.284 191 L C -0.532 176.196 176.870 -0.237 0.000 1.013 191 L CA -0.061 54.639 54.840 -0.234 0.000 0.819 191 L CB 1.817 43.784 42.059 -0.153 0.000 1.227 191 L HN 0.433 nan 8.230 nan 0.000 0.417 192 V N 3.955 123.671 119.914 -0.331 0.000 2.304 192 V HA 0.382 4.501 4.120 -0.001 0.000 0.269 192 V C 0.348 176.380 176.094 -0.104 0.000 1.036 192 V CA -0.333 61.821 62.300 -0.243 0.000 0.840 192 V CB 0.941 32.484 31.823 -0.466 0.000 1.036 192 V HN 0.863 nan 8.190 nan 0.000 0.466 193 T N 0.384 114.915 114.554 -0.038 0.000 2.771 193 T HA 0.357 4.707 4.350 -0.001 0.000 0.291 193 T C 0.357 175.076 174.700 0.032 0.000 0.954 193 T CA -0.359 61.745 62.100 0.007 0.000 1.045 193 T CB 1.405 70.272 68.868 -0.002 0.000 0.917 193 T HN 0.477 nan 8.240 nan 0.000 0.484 194 T N 2.594 117.179 114.554 0.051 0.000 3.337 194 T HA 0.300 4.650 4.350 -0.001 0.000 0.299 194 T C 0.597 175.324 174.700 0.045 0.000 0.998 194 T CA -0.150 61.985 62.100 0.059 0.000 0.948 194 T CB -0.289 68.632 68.868 0.089 0.000 1.170 194 T HN 1.014 nan 8.240 nan 0.000 0.508 195 T N 0.073 114.650 114.554 0.039 0.000 2.902 195 T HA 0.527 4.877 4.350 -0.001 0.000 0.280 195 T C -2.252 172.461 174.700 0.022 0.000 0.992 195 T CA -1.622 60.498 62.100 0.033 0.000 1.015 195 T CB 1.743 70.639 68.868 0.047 0.000 1.044 195 T HN -0.129 nan 8.240 nan 0.000 0.520 196 P HA 0.231 nan 4.420 nan 0.000 0.259 196 P C 0.369 177.670 177.300 0.001 0.000 1.530 196 P CA -0.352 62.752 63.100 0.007 0.000 1.022 196 P CB 0.037 31.742 31.700 0.008 0.000 1.514 197 S N 1.101 116.806 115.700 0.008 0.000 2.569 197 S HA 0.063 4.533 4.470 -0.001 0.000 0.274 197 S C 1.123 175.716 174.600 -0.012 0.000 1.353 197 S CA 0.075 58.277 58.200 0.005 0.000 1.023 197 S CB 0.360 63.570 63.200 0.017 0.000 0.876 197 S HN 0.135 nan 8.310 nan 0.000 0.540 198 R N 1.100 121.590 120.500 -0.017 0.000 2.508 198 R HA 0.214 4.554 4.340 -0.001 0.000 0.300 198 R C -0.310 175.970 176.300 -0.032 0.000 0.970 198 R CA -0.108 55.974 56.100 -0.030 0.000 1.102 198 R CB 0.262 30.543 30.300 -0.032 0.000 1.246 198 R HN 0.669 nan 8.270 nan 0.000 0.539 199 K N 0.194 120.578 120.400 -0.026 0.000 2.477 199 K HA 0.504 4.823 4.320 -0.001 0.000 0.255 199 K C -3.112 173.465 176.600 -0.037 0.000 0.952 199 K CA -2.386 53.880 56.287 -0.034 0.000 0.826 199 K CB 1.893 34.376 32.500 -0.028 0.000 1.331 199 K HN -0.348 nan 8.250 nan 0.000 0.437 200 P HA -0.092 nan 4.420 nan 0.000 0.261 200 P C -0.054 177.204 177.300 -0.070 0.000 1.173 200 P CA -0.182 62.870 63.100 -0.081 0.000 0.760 200 P CB 0.638 32.264 31.700 -0.123 0.000 0.783 201 V N 3.631 123.518 119.914 -0.046 0.000 3.645 201 V HA 0.058 4.178 4.120 -0.001 0.000 0.275 201 V C 0.460 176.554 176.094 0.001 0.000 1.356 201 V CA 0.464 62.772 62.300 0.013 0.000 1.051 201 V CB 0.752 32.623 31.823 0.081 0.000 0.828 201 V HN 0.251 nan 8.190 nan 0.000 0.441 202 V N 0.967 120.820 119.914 -0.102 0.000 2.531 202 V HA 0.395 4.515 4.120 -0.001 0.000 0.301 202 V C -0.264 175.564 176.094 -0.443 0.000 1.034 202 V CA -1.067 61.151 62.300 -0.136 0.000 0.865 202 V CB 2.021 33.844 31.823 -0.000 0.000 0.995 202 V HN 0.233 nan 8.190 nan 0.000 0.424 203 K N 2.375 122.167 120.400 -1.015 0.000 2.174 203 K HA 0.587 4.906 4.320 -0.001 0.000 0.275 203 K C 1.211 177.488 176.600 -0.539 0.000 1.015 203 K CA 0.109 55.782 56.287 -1.023 0.000 0.933 203 K CB 1.756 33.143 32.500 -1.856 0.000 1.025 203 K HN 0.777 nan 8.250 nan 0.000 0.463 204 A N 2.888 125.506 122.820 -0.337 0.000 1.883 204 A HA -0.227 4.093 4.320 -0.001 0.000 0.217 204 A C 1.829 179.352 177.584 -0.102 0.000 1.186 204 A CA 1.949 53.884 52.037 -0.170 0.000 0.624 204 A CB -0.567 18.355 19.000 -0.130 0.000 0.822 204 A HN 0.958 nan 8.150 nan 0.000 0.444 205 E N -1.452 118.676 120.200 -0.120 0.000 2.401 205 E HA -0.222 4.127 4.350 -0.001 0.000 0.199 205 E C 1.174 177.886 176.600 0.187 0.000 1.023 205 E CA 1.057 57.467 56.400 0.017 0.000 0.859 205 E CB -0.289 29.429 29.700 0.030 0.000 0.780 205 E HN 0.812 nan 8.360 nan 0.000 0.523 206 W N 1.418 122.688 121.300 -0.050 0.000 2.863 206 W HA 0.194 4.854 4.660 -0.001 0.000 0.258 206 W C 0.488 176.972 176.519 -0.058 0.000 1.298 206 W CA -0.555 56.757 57.345 -0.056 0.000 1.451 206 W CB -0.264 29.155 29.460 -0.068 0.000 1.107 206 W HN -0.189 nan 8.180 nan 0.000 0.641 207 V N 2.657 122.656 119.914 0.141 0.000 2.406 207 V HA 0.107 4.227 4.120 -0.001 0.000 0.272 207 V C 0.503 176.613 176.094 0.026 0.000 1.043 207 V CA -0.911 61.423 62.300 0.057 0.000 0.915 207 V CB 0.692 32.521 31.823 0.010 0.000 0.988 207 V HN -0.104 nan 8.190 nan 0.000 0.466 208 E N 3.407 123.613 120.200 0.009 0.000 2.318 208 E HA 0.308 4.658 4.350 -0.001 0.000 0.265 208 E C -0.213 176.378 176.600 -0.015 0.000 1.069 208 E CA -0.585 55.812 56.400 -0.004 0.000 0.893 208 E CB 1.420 31.112 29.700 -0.013 0.000 1.076 208 E HN 0.648 nan 8.360 nan 0.000 0.414 209 E N -0.184 120.007 120.200 -0.014 0.000 2.436 209 E HA 0.069 4.419 4.350 -0.001 0.000 0.262 209 E C 0.793 177.381 176.600 -0.021 0.000 1.063 209 E CA 0.698 57.089 56.400 -0.015 0.000 0.944 209 E CB 0.230 29.922 29.700 -0.012 0.000 0.950 209 E HN 0.838 nan 8.360 nan 0.000 0.444 210 G N 2.273 111.063 108.800 -0.016 0.000 2.189 210 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.267 210 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.267 210 G C 0.385 175.271 174.900 -0.024 0.000 0.975 210 G CA 0.594 45.684 45.100 -0.017 0.000 0.644 210 G HN 0.502 nan 8.290 nan 0.000 0.537 211 T N 0.547 115.081 114.554 -0.033 0.000 2.884 211 T HA 0.452 4.801 4.350 -0.001 0.000 0.298 211 T C -0.026 174.659 174.700 -0.023 0.000 0.998 211 T CA 0.385 62.451 62.100 -0.056 0.000 1.124 211 T CB 1.363 70.188 68.868 -0.072 0.000 0.931 211 T HN 0.517 nan 8.240 nan 0.000 0.531 212 H N 2.700 121.714 119.070 -0.094 0.000 2.476 212 H HA 0.541 5.096 4.556 -0.001 0.000 0.328 212 H C -0.850 174.451 175.328 -0.045 0.000 1.073 212 H CA -0.993 55.027 56.048 -0.047 0.000 1.229 212 H CB 0.256 29.996 29.762 -0.036 0.000 1.432 212 H HN 0.496 nan 8.280 nan 0.000 0.477 213 I N 4.745 124.812 120.570 -0.838 0.000 2.339 213 I HA 0.184 4.353 4.170 -0.001 0.000 0.290 213 I C -0.239 175.565 176.117 -0.520 0.000 0.994 213 I CA -0.851 60.127 61.300 -0.538 0.000 1.191 213 I CB 1.144 38.995 38.000 -0.249 0.000 1.343 213 I HN 0.585 nan 8.210 nan 0.000 0.458 214 N N 5.489 124.047 118.700 -0.237 0.000 2.469 214 N HA 0.355 5.095 4.740 -0.001 0.000 0.239 214 N C -0.322 175.195 175.510 0.011 0.000 1.053 214 N CA -0.169 52.931 53.050 0.082 0.000 0.937 214 N CB 1.555 40.181 38.487 0.230 0.000 1.163 214 N HN 0.670 nan 8.380 nan 0.000 0.509 215 A N 3.968 126.771 122.820 -0.029 0.000 2.506 215 A HA 0.292 4.612 4.320 -0.001 0.000 0.320 215 A C 0.998 178.539 177.584 -0.071 0.000 1.424 215 A CA -0.365 51.635 52.037 -0.061 0.000 1.044 215 A CB -0.284 18.664 19.000 -0.087 0.000 1.140 215 A HN 0.586 nan 8.150 nan 0.000 0.538 216 I N 2.228 122.790 120.570 -0.013 0.000 3.339 216 I HA 0.034 4.203 4.170 -0.001 0.000 0.285 216 I C 2.353 178.472 176.117 0.004 0.000 1.201 216 I CA 1.435 62.739 61.300 0.006 0.000 1.434 216 I CB -1.550 36.498 38.000 0.081 0.000 1.152 216 I HN 0.596 nan 8.210 nan 0.000 0.443 217 G N 1.620 110.425 108.800 0.008 0.000 2.440 217 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.218 217 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.218 217 G C 0.976 175.873 174.900 -0.006 0.000 1.154 217 G CA 0.680 45.785 45.100 0.009 0.000 0.767 217 G HN 0.466 nan 8.290 nan 0.000 0.552 218 A N 0.902 123.708 122.820 -0.023 0.000 2.451 218 A HA 0.478 4.797 4.320 -0.001 0.000 0.266 218 A C 0.490 178.056 177.584 -0.029 0.000 1.119 218 A CA 0.678 52.694 52.037 -0.034 0.000 0.786 218 A CB 0.137 19.108 19.000 -0.048 0.000 1.061 218 A HN 0.503 nan 8.150 nan 0.000 0.503 219 D N 0.615 121.003 120.400 -0.019 0.000 2.567 219 D HA 0.335 4.975 4.640 -0.001 0.000 0.268 219 D C 0.205 176.517 176.300 0.020 0.000 1.448 219 D CA 0.508 54.514 54.000 0.011 0.000 0.811 219 D CB -0.207 40.611 40.800 0.030 0.000 1.192 219 D HN 0.715 nan 8.370 nan 0.000 0.488 220 G N -0.152 108.618 108.800 -0.050 0.000 2.660 220 G HA2 0.601 4.560 3.960 -0.001 0.000 0.294 220 G HA3 0.601 4.560 3.960 -0.001 0.000 0.294 220 G C -3.099 171.660 174.900 -0.234 0.000 1.369 220 G CA -1.925 43.103 45.100 -0.120 0.000 0.912 220 G HN -0.189 nan 8.290 nan 0.000 0.479 221 P HA 0.183 nan 4.420 nan 0.000 0.261 221 P C 1.133 178.314 177.300 -0.200 0.000 1.173 221 P CA 2.045 64.931 63.100 -0.357 0.000 0.760 221 P CB 0.956 32.421 31.700 -0.392 0.000 0.783 222 G N 2.165 110.871 108.800 -0.157 0.000 2.267 222 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.257 222 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.257 222 G C 0.265 175.113 174.900 -0.088 0.000 0.998 222 G CA -0.078 44.957 45.100 -0.108 0.000 0.620 222 G HN 0.533 nan 8.290 nan 0.000 0.529 223 K N 0.733 121.077 120.400 -0.092 0.000 2.355 223 K HA 0.455 4.775 4.320 -0.001 0.000 0.270 223 K C 0.301 176.863 176.600 -0.064 0.000 1.003 223 K CA 0.394 56.641 56.287 -0.067 0.000 0.957 223 K CB 0.684 33.148 32.500 -0.060 0.000 0.939 223 K HN 0.459 nan 8.250 nan 0.000 0.482 224 Q N 2.060 121.829 119.800 -0.051 0.000 2.429 224 Q HA 0.048 4.388 4.340 -0.001 0.000 0.247 224 Q C -1.021 174.954 176.000 -0.042 0.000 0.915 224 Q CA -0.191 55.581 55.803 -0.051 0.000 0.971 224 Q CB 1.184 29.889 28.738 -0.056 0.000 1.468 224 Q HN 0.721 nan 8.270 nan 0.000 0.439 225 E N 2.584 122.759 120.200 -0.041 0.000 2.465 225 E HA 0.159 4.509 4.350 -0.001 0.000 0.209 225 E C -0.354 176.217 176.600 -0.048 0.000 0.951 225 E CA -0.010 56.371 56.400 -0.031 0.000 0.997 225 E CB 0.982 30.672 29.700 -0.016 0.000 1.025 225 E HN 0.303 nan 8.360 nan 0.000 0.500 226 L N 1.851 123.037 121.223 -0.062 0.000 2.329 226 L HA 0.221 4.561 4.340 -0.001 0.000 0.279 226 L C -0.160 176.652 176.870 -0.096 0.000 1.014 226 L CA -0.834 53.958 54.840 -0.080 0.000 0.814 226 L CB 1.396 43.411 42.059 -0.072 0.000 1.257 226 L HN -0.120 nan 8.230 nan 0.000 0.424 227 D N 1.736 122.058 120.400 -0.131 0.000 2.531 227 D HA -0.061 4.579 4.640 -0.001 0.000 0.239 227 D C 1.104 177.340 176.300 -0.106 0.000 1.144 227 D CA 0.331 54.245 54.000 -0.144 0.000 0.869 227 D CB 1.267 41.949 40.800 -0.197 0.000 1.160 227 D HN 0.322 nan 8.370 nan 0.000 0.484 228 V N 4.567 124.427 119.914 -0.089 0.000 2.568 228 V HA -0.190 3.929 4.120 -0.001 0.000 0.253 228 V C 2.189 178.243 176.094 -0.067 0.000 1.072 228 V CA 1.404 63.662 62.300 -0.071 0.000 1.084 228 V CB -0.392 31.394 31.823 -0.061 0.000 0.676 228 V HN 0.585 nan 8.190 nan 0.000 0.469 229 E N -0.106 120.048 120.200 -0.078 0.000 2.265 229 E HA -0.137 4.212 4.350 -0.001 0.000 0.196 229 E C 2.081 178.643 176.600 -0.064 0.000 0.996 229 E CA 1.042 57.401 56.400 -0.069 0.000 0.832 229 E CB -0.136 29.517 29.700 -0.078 0.000 0.756 229 E HN 0.607 nan 8.360 nan 0.000 0.491 230 I N 0.507 121.033 120.570 -0.073 0.000 2.286 230 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 230 I C 2.375 178.463 176.117 -0.048 0.000 1.104 230 I CA 0.657 61.920 61.300 -0.063 0.000 1.397 230 I CB -0.238 37.718 38.000 -0.072 0.000 1.072 230 I HN 0.054 nan 8.210 nan 0.000 0.417 231 L N 0.680 121.874 121.223 -0.048 0.000 2.012 231 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 231 L C 2.549 179.402 176.870 -0.028 0.000 1.073 231 L CA 1.617 56.435 54.840 -0.036 0.000 0.748 231 L CB -0.681 41.356 42.059 -0.037 0.000 0.891 231 L HN 0.199 nan 8.230 nan 0.000 0.431 232 K N 0.357 120.738 120.400 -0.032 0.000 2.152 232 K HA -0.231 4.089 4.320 -0.001 0.000 0.206 232 K C 1.925 178.510 176.600 -0.024 0.000 1.048 232 K CA 1.408 57.679 56.287 -0.026 0.000 0.933 232 K CB -0.131 32.351 32.500 -0.030 0.000 0.721 232 K HN 0.226 nan 8.250 nan 0.000 0.447 233 K N 0.164 120.547 120.400 -0.027 0.000 2.387 233 K HA 0.167 4.487 4.320 -0.001 0.000 0.198 233 K C -0.408 176.179 176.600 -0.023 0.000 1.022 233 K CA -0.145 56.126 56.287 -0.026 0.000 1.128 233 K CB 0.571 33.053 32.500 -0.029 0.000 0.853 233 K HN 0.045 nan 8.250 nan 0.000 0.523 234 A N 1.045 123.854 122.820 -0.019 0.000 2.430 234 A HA 0.387 4.707 4.320 -0.001 0.000 0.300 234 A C -1.381 176.202 177.584 -0.003 0.000 1.124 234 A CA -0.862 51.169 52.037 -0.011 0.000 0.766 234 A CB 1.163 20.157 19.000 -0.009 0.000 1.328 234 A HN 0.228 nan 8.150 nan 0.000 0.424 235 K N 1.877 122.279 120.400 0.004 0.000 2.263 235 K HA 0.482 4.802 4.320 -0.001 0.000 0.282 235 K C -1.183 175.468 176.600 0.085 0.000 1.089 235 K CA -0.116 56.178 56.287 0.011 0.000 0.907 235 K CB -0.058 32.414 32.500 -0.046 0.000 1.148 235 K HN 0.569 nan 8.250 nan 0.000 0.470 236 I N 4.697 125.326 120.570 0.097 0.000 2.342 236 I HA 0.156 4.325 4.170 -0.001 0.000 0.291 236 I C -0.516 175.682 176.117 0.136 0.000 1.010 236 I CA -0.986 60.372 61.300 0.097 0.000 1.308 236 I CB 1.628 39.659 38.000 0.052 0.000 1.400 236 I HN 0.245 nan 8.210 nan 0.000 0.488 237 V N 7.437 127.445 119.914 0.157 0.000 2.376 237 V HA 0.283 4.403 4.120 -0.001 0.000 0.287 237 V C 0.210 176.401 176.094 0.161 0.000 1.015 237 V CA -0.646 61.750 62.300 0.161 0.000 0.834 237 V CB 1.708 33.652 31.823 0.201 0.000 1.001 237 V HN 0.573 nan 8.190 nan 0.000 0.428 238 V N 1.420 121.375 119.914 0.068 0.000 3.262 238 V HA 0.583 4.702 4.120 -0.001 0.000 0.313 238 V C 0.919 177.044 176.094 0.052 0.000 1.070 238 V CA -0.058 62.247 62.300 0.009 0.000 1.049 238 V CB 1.730 33.546 31.823 -0.011 0.000 1.157 238 V HN 0.622 nan 8.190 nan 0.000 0.454 239 D N 0.041 120.442 120.400 0.002 0.000 2.084 239 D HA 0.049 4.689 4.640 -0.001 0.000 0.199 239 D C 0.344 176.730 176.300 0.144 0.000 0.981 239 D CA 1.932 55.993 54.000 0.102 0.000 0.841 239 D CB 0.216 41.056 40.800 0.067 0.000 0.997 239 D HN 0.913 nan 8.370 nan 0.000 0.454 240 D N -0.514 119.954 120.400 0.113 0.000 2.970 240 D HA -0.014 4.626 4.640 -0.001 0.000 0.230 240 D C 0.927 177.277 176.300 0.083 0.000 1.276 240 D CA -0.511 53.573 54.000 0.140 0.000 0.910 240 D CB 1.601 42.505 40.800 0.172 0.000 1.590 240 D HN -0.075 nan 8.370 nan 0.000 0.551 241 L N 4.533 125.794 121.223 0.063 0.000 1.990 241 L HA -0.146 4.194 4.340 -0.001 0.000 0.213 241 L C 1.969 178.871 176.870 0.052 0.000 1.072 241 L CA 2.187 57.051 54.840 0.041 0.000 0.755 241 L CB -0.569 41.504 42.059 0.022 0.000 0.889 241 L HN 0.518 nan 8.230 nan 0.000 0.432 242 E N -0.699 119.540 120.200 0.065 0.000 2.106 242 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 242 E C 2.231 178.888 176.600 0.094 0.000 0.984 242 E CA 1.278 57.719 56.400 0.070 0.000 0.806 242 E CB -0.125 29.613 29.700 0.062 0.000 0.750 242 E HN 0.658 nan 8.360 nan 0.000 0.458 243 Q N -0.814 119.047 119.800 0.100 0.000 2.230 243 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 243 Q C 2.084 178.159 176.000 0.125 0.000 0.963 243 Q CA 1.039 56.921 55.803 0.132 0.000 0.866 243 Q CB -0.025 28.783 28.738 0.116 0.000 0.931 243 Q HN 0.289 nan 8.270 nan 0.000 0.452 244 A N 1.745 124.608 122.820 0.071 0.000 1.873 244 A HA -0.183 4.136 4.320 -0.001 0.000 0.215 244 A C 1.948 179.552 177.584 0.033 0.000 1.186 244 A CA 1.248 53.302 52.037 0.028 0.000 0.616 244 A CB -0.275 18.724 19.000 -0.002 0.000 0.823 244 A HN 0.137 nan 8.150 nan 0.000 0.442 245 K N -1.260 119.169 120.400 0.049 0.000 2.034 245 K HA -0.287 4.033 4.320 -0.001 0.000 0.214 245 K C 2.114 178.747 176.600 0.054 0.000 1.051 245 K CA 2.203 58.516 56.287 0.043 0.000 0.931 245 K CB -0.415 32.118 32.500 0.055 0.000 0.715 245 K HN 0.794 nan 8.250 nan 0.000 0.446 246 H N -1.237 117.831 119.070 -0.003 0.000 2.326 246 H HA -0.046 4.509 4.556 -0.001 0.000 0.301 246 H C 1.359 176.666 175.328 -0.036 0.000 1.081 246 H CA 2.007 58.044 56.048 -0.018 0.000 1.334 246 H CB 0.123 29.889 29.762 0.006 0.000 1.385 246 H HN 0.251 nan 8.280 nan 0.000 0.504 247 G N -1.035 107.718 108.800 -0.078 0.000 4.000 247 G HA2 0.261 4.220 3.960 -0.001 0.000 0.260 247 G HA3 0.261 4.220 3.960 -0.001 0.000 0.260 247 G C 0.592 175.462 174.900 -0.050 0.000 1.047 247 G CA 0.112 45.123 45.100 -0.148 0.000 0.860 247 G HN 0.661 nan 8.290 nan 0.000 0.464 248 G N 0.193 108.978 108.800 -0.025 0.000 2.535 248 G HA2 0.370 4.330 3.960 -0.001 0.000 0.282 248 G HA3 0.370 4.330 3.960 -0.001 0.000 0.282 248 G C 0.833 175.697 174.900 -0.061 0.000 1.350 248 G CA 0.218 45.292 45.100 -0.043 0.000 1.039 248 G HN 0.067 nan 8.290 nan 0.000 0.509 249 E N -0.618 119.538 120.200 -0.073 0.000 2.209 249 E HA -0.191 4.158 4.350 -0.001 0.000 0.196 249 E C 2.257 178.821 176.600 -0.060 0.000 0.993 249 E CA 1.525 57.883 56.400 -0.069 0.000 0.819 249 E CB -0.297 29.357 29.700 -0.077 0.000 0.745 249 E HN 0.520 nan 8.360 nan 0.000 0.477 250 I N -1.303 119.234 120.570 -0.054 0.000 3.684 250 I HA 0.081 4.251 4.170 -0.001 0.000 0.304 250 I C 1.403 177.494 176.117 -0.044 0.000 1.278 250 I CA 0.743 62.016 61.300 -0.044 0.000 1.272 250 I CB -0.560 37.422 38.000 -0.031 0.000 1.029 250 I HN 0.014 nan 8.210 nan 0.000 0.458 251 N N 2.157 120.825 118.700 -0.054 0.000 2.069 251 N HA -0.208 4.532 4.740 -0.001 0.000 0.191 251 N C 1.489 176.961 175.510 -0.063 0.000 1.031 251 N CA 2.153 55.166 53.050 -0.063 0.000 0.852 251 N CB -0.876 37.549 38.487 -0.103 0.000 1.018 251 N HN 0.225 nan 8.380 nan 0.000 0.423 252 V N 0.579 120.452 119.914 -0.067 0.000 2.295 252 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 252 V C 2.758 178.823 176.094 -0.049 0.000 1.049 252 V CA 1.908 64.171 62.300 -0.061 0.000 1.024 252 V CB -1.385 30.401 31.823 -0.061 0.000 0.648 252 V HN 0.638 nan 8.190 nan 0.000 0.447 253 A N -0.234 122.559 122.820 -0.046 0.000 1.883 253 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 253 A C 2.414 179.979 177.584 -0.032 0.000 1.186 253 A CA 2.239 54.252 52.037 -0.039 0.000 0.624 253 A CB -0.760 18.217 19.000 -0.038 0.000 0.822 253 A HN 0.327 nan 8.150 nan 0.000 0.444 254 V N -0.325 119.572 119.914 -0.029 0.000 2.307 254 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 254 V C 2.807 178.888 176.094 -0.022 0.000 1.045 254 V CA 2.321 64.609 62.300 -0.021 0.000 1.024 254 V CB -0.742 31.073 31.823 -0.014 0.000 0.651 254 V HN 0.561 nan 8.190 nan 0.000 0.449 255 S N -0.634 115.048 115.700 -0.029 0.000 2.382 255 S HA -0.171 4.298 4.470 -0.001 0.000 0.228 255 S C 1.772 176.355 174.600 -0.028 0.000 1.027 255 S CA 1.283 59.465 58.200 -0.030 0.000 0.991 255 S CB -0.222 62.953 63.200 -0.042 0.000 0.823 255 S HN 0.568 nan 8.310 nan 0.000 0.469 256 K N 0.231 120.612 120.400 -0.031 0.000 2.444 256 K HA 0.178 4.498 4.320 -0.001 0.000 0.193 256 K C 1.148 177.733 176.600 -0.025 0.000 1.024 256 K CA 0.474 56.743 56.287 -0.029 0.000 1.077 256 K CB 0.186 32.666 32.500 -0.033 0.000 0.833 256 K HN 0.431 nan 8.250 nan 0.000 0.517 257 G N 1.103 109.890 108.800 -0.022 0.000 2.148 257 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.254 257 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.254 257 G C 0.877 175.766 174.900 -0.019 0.000 0.981 257 G CA 0.450 45.539 45.100 -0.019 0.000 0.670 257 G HN 0.150 nan 8.290 nan 0.000 0.528 258 V N 0.646 120.546 119.914 -0.023 0.000 2.270 258 V HA 0.082 4.201 4.120 -0.001 0.000 0.245 258 V C 1.768 177.850 176.094 -0.021 0.000 1.043 258 V CA 2.216 64.502 62.300 -0.024 0.000 1.014 258 V CB -0.432 31.372 31.823 -0.030 0.000 0.645 258 V HN 0.783 nan 8.190 nan 0.000 0.447 259 I N -2.203 118.355 120.570 -0.019 0.000 2.797 259 I HA 0.860 5.030 4.170 -0.001 0.000 0.307 259 I C 0.261 176.372 176.117 -0.010 0.000 1.033 259 I CA -0.566 60.726 61.300 -0.014 0.000 1.071 259 I CB 1.770 39.761 38.000 -0.014 0.000 1.255 259 I HN 0.050 nan 8.210 nan 0.000 0.445 260 G N 2.046 110.843 108.800 -0.005 0.000 2.971 260 G HA2 0.466 4.426 3.960 -0.001 0.000 0.235 260 G HA3 0.466 4.426 3.960 -0.001 0.000 0.235 260 G C 0.429 175.330 174.900 0.003 0.000 1.351 260 G CA -0.551 44.548 45.100 -0.002 0.000 1.039 260 G HN 0.504 nan 8.290 nan 0.000 0.563 261 V N -0.151 119.766 119.914 0.004 0.000 2.871 261 V HA -0.000 4.119 4.120 -0.001 0.000 0.256 261 V C 2.345 178.446 176.094 0.012 0.000 1.082 261 V CA 1.470 63.774 62.300 0.008 0.000 1.105 261 V CB -0.362 31.465 31.823 0.006 0.000 0.713 261 V HN 0.735 nan 8.190 nan 0.000 0.473 262 E N 0.131 120.338 120.200 0.012 0.000 2.347 262 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 262 E C 1.420 178.037 176.600 0.027 0.000 1.008 262 E CA 0.709 57.120 56.400 0.019 0.000 0.852 262 E CB -0.008 29.701 29.700 0.014 0.000 0.783 262 E HN 0.643 nan 8.360 nan 0.000 0.505 263 D N 0.227 120.639 120.400 0.020 0.000 2.363 263 D HA -0.041 4.599 4.640 -0.001 0.000 0.220 263 D C 0.001 176.325 176.300 0.039 0.000 0.994 263 D CA 0.412 54.426 54.000 0.023 0.000 0.890 263 D CB 0.574 41.379 40.800 0.008 0.000 0.906 263 D HN -0.022 nan 8.370 nan 0.000 0.530 264 V N 1.396 121.335 119.914 0.042 0.000 2.370 264 V HA 0.015 4.135 4.120 -0.001 0.000 0.279 264 V C 1.331 177.477 176.094 0.088 0.000 1.029 264 V CA -0.473 61.860 62.300 0.054 0.000 0.870 264 V CB 1.835 33.673 31.823 0.026 0.000 0.984 264 V HN 0.210 nan 8.190 nan 0.000 0.451 265 H N 4.186 123.260 119.070 0.008 0.000 2.372 265 H HA 0.307 4.863 4.556 -0.001 0.000 0.301 265 H C 0.585 175.914 175.328 0.002 0.000 1.065 265 H CA 1.074 57.126 56.048 0.007 0.000 1.364 265 H CB 0.730 30.501 29.762 0.015 0.000 1.406 265 H HN 0.742 nan 8.280 nan 0.000 0.521 266 A N -0.085 122.613 122.820 -0.203 0.000 2.483 266 A HA 0.384 4.703 4.320 -0.001 0.000 0.294 266 A C -0.541 176.975 177.584 -0.114 0.000 1.077 266 A CA -0.166 51.715 52.037 -0.260 0.000 0.633 266 A CB 0.684 19.402 19.000 -0.469 0.000 1.318 266 A HN 0.329 nan 8.150 nan 0.000 0.455 267 T N -1.486 113.000 114.554 -0.114 0.000 2.944 267 T HA 0.505 4.855 4.350 -0.001 0.000 0.284 267 T C 0.977 175.596 174.700 -0.136 0.000 1.010 267 T CA 0.086 62.140 62.100 -0.076 0.000 1.025 267 T CB 0.958 69.789 68.868 -0.062 0.000 1.079 267 T HN 1.267 nan 8.240 nan 0.000 0.516 268 I N 1.745 122.199 120.570 -0.194 0.000 2.493 268 I HA 0.124 4.294 4.170 -0.001 0.000 0.254 268 I C 2.260 178.128 176.117 -0.415 0.000 1.160 268 I CA 1.482 62.555 61.300 -0.378 0.000 1.445 268 I CB -1.072 36.529 38.000 -0.666 0.000 1.086 268 I HN 0.933 nan 8.210 nan 0.000 0.433 269 G N -0.410 108.211 108.800 -0.298 0.000 2.408 269 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 269 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 269 G C 1.561 176.386 174.900 -0.125 0.000 1.150 269 G CA 0.641 45.680 45.100 -0.103 0.000 0.776 269 G HN 0.482 nan 8.290 nan 0.000 0.542 270 E N -0.138 119.979 120.200 -0.138 0.000 2.110 270 E HA -0.081 4.269 4.350 -0.001 0.000 0.193 270 E C 2.711 179.225 176.600 -0.143 0.000 0.988 270 E CA 0.869 57.191 56.400 -0.130 0.000 0.804 270 E CB -0.058 29.557 29.700 -0.141 0.000 0.745 270 E HN 0.308 nan 8.360 nan 0.000 0.458 271 V N 1.297 121.099 119.914 -0.185 0.000 2.307 271 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 271 V C 2.202 178.149 176.094 -0.245 0.000 1.045 271 V CA 1.437 63.632 62.300 -0.175 0.000 1.024 271 V CB -0.332 31.391 31.823 -0.168 0.000 0.651 271 V HN 0.272 nan 8.190 nan 0.000 0.449 272 I N 0.658 120.977 120.570 -0.418 0.000 2.286 272 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 272 I C 2.454 178.470 176.117 -0.168 0.000 1.115 272 I CA 1.550 62.539 61.300 -0.518 0.000 1.392 272 I CB -0.476 37.211 38.000 -0.521 0.000 1.065 272 I HN 0.293 nan 8.210 nan 0.000 0.418 273 A N 0.215 122.968 122.820 -0.111 0.000 2.206 273 A HA 0.229 4.549 4.320 -0.001 0.000 0.211 273 A C 1.878 179.445 177.584 -0.029 0.000 1.158 273 A CA 0.887 52.897 52.037 -0.046 0.000 0.761 273 A CB -0.619 18.357 19.000 -0.039 0.000 0.801 273 A HN 0.596 nan 8.150 nan 0.000 0.473 274 G N -1.281 107.499 108.800 -0.034 0.000 2.143 274 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.249 274 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.249 274 G C 0.693 175.581 174.900 -0.019 0.000 0.981 274 G CA 0.472 45.566 45.100 -0.009 0.000 0.665 274 G HN 0.467 nan 8.290 nan 0.000 0.528 275 L N -1.273 119.925 121.223 -0.042 0.000 2.341 275 L HA 0.303 4.643 4.340 -0.001 0.000 0.214 275 L C 1.081 177.919 176.870 -0.053 0.000 1.115 275 L CA 0.801 55.612 54.840 -0.047 0.000 0.820 275 L CB -0.155 41.866 42.059 -0.063 0.000 0.944 275 L HN 0.066 nan 8.230 nan 0.000 0.452 276 K N 0.529 120.889 120.400 -0.067 0.000 2.502 276 K HA 0.257 4.576 4.320 -0.001 0.000 0.257 276 K C -1.324 175.270 176.600 -0.010 0.000 0.938 276 K CA -0.645 55.596 56.287 -0.076 0.000 0.819 276 K CB 2.174 34.534 32.500 -0.234 0.000 1.333 276 K HN -0.084 nan 8.250 nan 0.000 0.434 277 D N 0.390 120.843 120.400 0.088 0.000 2.357 277 D HA 0.192 4.831 4.640 -0.001 0.000 0.242 277 D C 0.460 176.895 176.300 0.225 0.000 1.153 277 D CA -0.273 53.812 54.000 0.142 0.000 0.918 277 D CB 1.116 42.004 40.800 0.146 0.000 1.181 277 D HN 0.506 nan 8.370 nan 0.000 0.435 278 G N 0.202 109.097 108.800 0.158 0.000 3.329 278 G HA2 0.149 4.108 3.960 -0.001 0.000 0.180 278 G HA3 0.149 4.108 3.960 -0.001 0.000 0.180 278 G C -0.034 174.945 174.900 0.130 0.000 1.640 278 G CA -0.737 44.459 45.100 0.161 0.000 1.018 278 G HN 0.588 nan 8.290 nan 0.000 0.581 279 R N 0.312 120.866 120.500 0.091 0.000 2.489 279 R HA 0.198 4.538 4.340 -0.001 0.000 0.287 279 R C 0.474 176.796 176.300 0.037 0.000 1.053 279 R CA 0.426 56.558 56.100 0.054 0.000 1.036 279 R CB 0.734 31.064 30.300 0.050 0.000 0.966 279 R HN 0.504 nan 8.270 nan 0.000 0.432 280 E N 1.522 121.728 120.200 0.009 0.000 2.485 280 E HA 0.082 4.432 4.350 -0.001 0.000 0.213 280 E C -0.766 175.834 176.600 0.001 0.000 0.923 280 E CA 0.253 56.656 56.400 0.005 0.000 1.054 280 E CB 0.610 30.303 29.700 -0.011 0.000 1.077 280 E HN 0.617 nan 8.360 nan 0.000 0.509 281 S N -1.353 114.346 115.700 -0.002 0.000 2.661 281 S HA 0.373 4.842 4.470 -0.001 0.000 0.285 281 S C -0.010 174.591 174.600 0.002 0.000 1.138 281 S CA -0.695 57.504 58.200 -0.002 0.000 0.855 281 S CB 1.286 64.481 63.200 -0.009 0.000 1.136 281 S HN -0.087 nan 8.310 nan 0.000 0.484 282 D N 0.623 121.024 120.400 0.002 0.000 2.249 282 D HA 0.073 4.713 4.640 -0.001 0.000 0.205 282 D C 1.250 177.549 176.300 -0.003 0.000 0.962 282 D CA 0.950 54.951 54.000 0.002 0.000 0.860 282 D CB 0.033 40.834 40.800 0.001 0.000 0.955 282 D HN 0.632 nan 8.370 nan 0.000 0.505 283 E N 1.238 121.435 120.200 -0.005 0.000 2.107 283 E HA -0.062 4.287 4.350 -0.001 0.000 0.191 283 E C 0.642 177.237 176.600 -0.009 0.000 0.982 283 E CA 0.266 56.661 56.400 -0.008 0.000 0.809 283 E CB -0.259 29.435 29.700 -0.010 0.000 0.756 283 E HN 0.520 nan 8.360 nan 0.000 0.459 284 E N 1.188 121.382 120.200 -0.009 0.000 2.436 284 E HA -0.010 4.339 4.350 -0.001 0.000 0.262 284 E C -0.327 176.273 176.600 0.000 0.000 1.063 284 E CA 0.135 56.530 56.400 -0.009 0.000 0.944 284 E CB 0.548 30.238 29.700 -0.017 0.000 0.950 284 E HN 0.069 nan 8.360 nan 0.000 0.444 285 I N 2.677 123.245 120.570 -0.002 0.000 2.321 285 I HA 0.141 4.310 4.170 -0.001 0.000 0.291 285 I C 0.170 176.301 176.117 0.024 0.000 0.998 285 I CA -0.579 60.721 61.300 0.001 0.000 1.227 285 I CB 1.385 39.375 38.000 -0.016 0.000 1.368 285 I HN 0.622 nan 8.210 nan 0.000 0.466 286 T N 4.677 119.272 114.554 0.069 0.000 2.925 286 T HA 0.766 5.116 4.350 -0.001 0.000 0.285 286 T C -0.419 174.341 174.700 0.100 0.000 1.021 286 T CA -0.710 61.476 62.100 0.143 0.000 1.042 286 T CB 2.076 71.109 68.868 0.276 0.000 1.037 286 T HN 0.330 nan 8.240 nan 0.000 0.481 287 I N 1.947 122.592 120.570 0.126 0.000 2.569 287 I HA 0.410 4.580 4.170 -0.001 0.000 0.290 287 I C -1.268 174.986 176.117 0.228 0.000 1.088 287 I CA -1.023 60.317 61.300 0.066 0.000 1.047 287 I CB 2.341 40.346 38.000 0.008 0.000 1.237 287 I HN 0.760 nan 8.210 nan 0.000 0.421 288 F N 5.987 125.991 119.950 0.090 0.000 2.361 288 F HA 0.382 4.908 4.527 -0.001 0.000 0.364 288 F C -0.152 175.679 175.800 0.051 0.000 1.117 288 F CA -0.543 57.529 58.000 0.120 0.000 1.071 288 F CB 0.778 39.911 39.000 0.221 0.000 1.188 288 F HN 0.373 nan 8.300 nan 0.000 0.464 289 D N 4.971 125.128 120.400 -0.405 0.000 2.411 289 D HA 0.071 4.711 4.640 -0.001 0.000 0.225 289 D C -0.669 175.189 176.300 -0.736 0.000 1.156 289 D CA 0.334 54.079 54.000 -0.425 0.000 0.874 289 D CB 1.203 41.887 40.800 -0.193 0.000 1.034 289 D HN 0.416 nan 8.370 nan 0.000 0.502 290 S N 2.147 117.393 115.700 -0.757 0.000 2.457 290 S HA 0.378 4.847 4.470 -0.001 0.000 0.289 290 S C 1.138 175.625 174.600 -0.187 0.000 1.163 290 S CA -0.362 57.488 58.200 -0.583 0.000 1.078 290 S CB 0.865 63.805 63.200 -0.434 0.000 0.987 290 S HN 0.519 nan 8.310 nan 0.000 0.482 291 T N 0.978 115.490 114.554 -0.070 0.000 2.959 291 T HA 0.491 4.841 4.350 -0.001 0.000 0.254 291 T C 0.889 175.620 174.700 0.051 0.000 1.003 291 T CA 0.426 62.531 62.100 0.008 0.000 0.950 291 T CB -0.208 68.684 68.868 0.041 0.000 1.090 291 T HN 1.685 nan 8.240 nan 0.000 0.503 292 G N 1.593 110.443 108.800 0.084 0.000 3.436 292 G HA2 0.036 3.996 3.960 -0.001 0.000 0.685 292 G HA3 0.036 3.996 3.960 -0.001 0.000 0.685 292 G C -0.877 174.064 174.900 0.069 0.000 1.039 292 G CA -0.617 44.531 45.100 0.079 0.000 0.879 292 G HN 0.649 nan 8.290 nan 0.000 0.478 293 L N 1.976 123.240 121.223 0.068 0.000 2.342 293 L HA 0.735 5.075 4.340 -0.001 0.000 0.271 293 L C 1.711 178.556 176.870 -0.042 0.000 1.008 293 L CA -0.716 54.140 54.840 0.026 0.000 0.818 293 L CB 1.600 43.703 42.059 0.074 0.000 1.296 293 L HN 0.805 nan 8.230 nan 0.000 0.427 294 A N 2.843 125.623 122.820 -0.067 0.000 1.978 294 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 294 A C 1.949 179.471 177.584 -0.104 0.000 1.170 294 A CA 1.952 53.943 52.037 -0.077 0.000 0.636 294 A CB -0.816 18.139 19.000 -0.075 0.000 0.810 294 A HN 0.866 nan 8.150 nan 0.000 0.448 295 I N -2.662 117.813 120.570 -0.158 0.000 2.454 295 I HA -0.303 3.867 4.170 -0.001 0.000 0.254 295 I C 2.105 178.123 176.117 -0.165 0.000 1.156 295 I CA 1.948 63.144 61.300 -0.173 0.000 1.433 295 I CB -0.632 37.223 38.000 -0.242 0.000 1.082 295 I HN 0.330 nan 8.210 nan 0.000 0.432 296 Q N 1.264 120.959 119.800 -0.175 0.000 2.123 296 Q HA -0.139 4.201 4.340 -0.001 0.000 0.199 296 Q C 1.762 177.695 176.000 -0.111 0.000 0.966 296 Q CA 1.619 57.314 55.803 -0.181 0.000 0.845 296 Q CB -0.124 28.513 28.738 -0.169 0.000 0.907 296 Q HN 0.598 nan 8.270 nan 0.000 0.439 297 D N 0.128 120.479 120.400 -0.082 0.000 2.117 297 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 297 D C 2.036 178.303 176.300 -0.055 0.000 0.982 297 D CA 0.990 54.956 54.000 -0.058 0.000 0.828 297 D CB 0.034 40.810 40.800 -0.040 0.000 0.967 297 D HN 0.063 nan 8.370 nan 0.000 0.464 298 V N 1.845 121.725 119.914 -0.057 0.000 2.307 298 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 298 V C 2.646 178.697 176.094 -0.072 0.000 1.045 298 V CA 1.691 63.963 62.300 -0.047 0.000 1.024 298 V CB -0.848 30.968 31.823 -0.012 0.000 0.651 298 V HN 0.147 nan 8.190 nan 0.000 0.449 299 A N -0.184 122.592 122.820 -0.074 0.000 1.873 299 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 299 A C 2.429 179.965 177.584 -0.080 0.000 1.193 299 A CA 2.449 54.441 52.037 -0.075 0.000 0.629 299 A CB -0.929 18.016 19.000 -0.091 0.000 0.826 299 A HN 0.313 nan 8.150 nan 0.000 0.447 300 V N -0.431 119.440 119.914 -0.072 0.000 2.427 300 V HA -0.194 3.925 4.120 -0.001 0.000 0.248 300 V C 2.986 179.053 176.094 -0.044 0.000 1.051 300 V CA 1.859 64.129 62.300 -0.050 0.000 1.048 300 V CB -0.874 30.922 31.823 -0.045 0.000 0.666 300 V HN 0.644 nan 8.190 nan 0.000 0.456 301 A N -0.056 122.729 122.820 -0.059 0.000 1.969 301 A HA -0.241 4.078 4.320 -0.001 0.000 0.218 301 A C 2.278 179.798 177.584 -0.107 0.000 1.169 301 A CA 1.960 53.966 52.037 -0.051 0.000 0.635 301 A CB -0.448 18.522 19.000 -0.050 0.000 0.810 301 A HN 0.604 nan 8.150 nan 0.000 0.445 302 K N -0.130 120.131 120.400 -0.230 0.000 2.057 302 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 302 K C 1.623 178.117 176.600 -0.177 0.000 1.049 302 K CA 1.773 57.792 56.287 -0.446 0.000 0.931 302 K CB -0.303 31.878 32.500 -0.531 0.000 0.714 302 K HN 0.181 nan 8.250 nan 0.000 0.440 303 V N 0.833 120.697 119.914 -0.084 0.000 2.358 303 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 303 V C 2.333 178.429 176.094 0.004 0.000 1.047 303 V CA 1.383 63.669 62.300 -0.023 0.000 1.035 303 V CB 0.030 31.850 31.823 -0.005 0.000 0.658 303 V HN 0.206 nan 8.190 nan 0.000 0.452 304 V N -0.884 119.043 119.914 0.021 0.000 2.343 304 V HA -0.300 3.819 4.120 -0.001 0.000 0.247 304 V C 2.140 178.274 176.094 0.066 0.000 1.051 304 V CA 2.471 64.801 62.300 0.050 0.000 1.036 304 V CB -0.712 31.153 31.823 0.071 0.000 0.654 304 V HN 0.690 nan 8.190 nan 0.000 0.451 305 Y N 1.151 121.425 120.300 -0.044 0.000 2.145 305 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 305 Y C 2.586 178.496 175.900 0.017 0.000 1.145 305 Y CA 2.156 60.248 58.100 -0.013 0.000 1.148 305 Y CB 0.002 38.440 38.460 -0.036 0.000 0.981 305 Y HN 0.319 nan 8.280 nan 0.000 0.507 306 E N -0.164 119.963 120.200 -0.122 0.000 2.106 306 E HA -0.191 4.158 4.350 -0.001 0.000 0.192 306 E C 1.727 178.253 176.600 -0.123 0.000 0.984 306 E CA 0.997 57.306 56.400 -0.152 0.000 0.806 306 E CB -0.138 29.563 29.700 0.000 0.000 0.750 306 E HN 0.489 nan 8.360 nan 0.000 0.458 307 N N 0.559 119.219 118.700 -0.067 0.000 2.331 307 N HA -0.063 4.676 4.740 -0.001 0.000 0.180 307 N C 1.517 176.990 175.510 -0.061 0.000 1.019 307 N CA 0.973 53.997 53.050 -0.043 0.000 0.881 307 N CB -0.082 38.400 38.487 -0.009 0.000 0.972 307 N HN 0.129 nan 8.380 nan 0.000 0.435 308 A N 0.985 123.752 122.820 -0.089 0.000 1.897 308 A HA 0.002 4.321 4.320 -0.001 0.000 0.215 308 A C 2.297 179.809 177.584 -0.121 0.000 1.181 308 A CA 0.689 52.678 52.037 -0.080 0.000 0.620 308 A CB -0.584 18.386 19.000 -0.049 0.000 0.821 308 A HN 0.179 nan 8.150 nan 0.000 0.443 309 L N -0.431 120.658 121.223 -0.224 0.000 2.017 309 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 309 L C 2.849 179.661 176.870 -0.096 0.000 1.073 309 L CA 1.579 56.308 54.840 -0.184 0.000 0.745 309 L CB -0.743 41.166 42.059 -0.251 0.000 0.894 309 L HN 0.309 nan 8.230 nan 0.000 0.432 310 S N -0.147 115.503 115.700 -0.085 0.000 2.374 310 S HA -0.197 4.273 4.470 -0.001 0.000 0.227 310 S C 1.655 176.235 174.600 -0.033 0.000 1.037 310 S CA 1.521 59.693 58.200 -0.047 0.000 1.024 310 S CB -0.163 63.016 63.200 -0.036 0.000 0.861 310 S HN 0.399 nan 8.310 nan 0.000 0.456 311 K N 0.961 121.341 120.400 -0.034 0.000 2.397 311 K HA 0.225 4.545 4.320 -0.001 0.000 0.202 311 K C 0.170 176.758 176.600 -0.020 0.000 1.022 311 K CA -0.152 56.121 56.287 -0.022 0.000 1.141 311 K CB -0.093 32.397 32.500 -0.016 0.000 0.857 311 K HN 0.362 nan 8.250 nan 0.000 0.514 312 N N 1.153 119.837 118.700 -0.026 0.000 2.735 312 N HA -0.170 4.569 4.740 -0.001 0.000 0.248 312 N C -1.011 174.491 175.510 -0.012 0.000 1.083 312 N CA -0.180 52.859 53.050 -0.019 0.000 0.703 312 N CB -0.543 37.937 38.487 -0.013 0.000 1.005 312 N HN -0.091 nan 8.380 nan 0.000 0.550 313 V N 0.366 120.271 119.914 -0.014 0.000 2.539 313 V HA 0.834 4.953 4.120 -0.001 0.000 0.292 313 V C 1.161 177.260 176.094 0.008 0.000 1.045 313 V CA 0.581 62.878 62.300 -0.004 0.000 0.945 313 V CB 1.240 33.060 31.823 -0.005 0.000 0.993 313 V HN 0.620 nan 8.190 nan 0.000 0.464 314 G N 3.431 112.239 108.800 0.013 0.000 2.362 314 G HA2 0.279 4.239 3.960 -0.001 0.000 0.517 314 G HA3 0.279 4.239 3.960 -0.001 0.000 0.517 314 G C -0.547 174.364 174.900 0.018 0.000 1.256 314 G CA -0.193 44.922 45.100 0.026 0.000 1.027 314 G HN 1.636 nan 8.290 nan 0.000 0.491 315 S N -1.219 114.494 115.700 0.022 0.000 2.607 315 S HA 0.859 5.328 4.470 -0.001 0.000 0.273 315 S C -1.039 173.566 174.600 0.008 0.000 1.148 315 S CA -0.701 57.502 58.200 0.006 0.000 0.833 315 S CB 2.547 65.743 63.200 -0.007 0.000 1.130 315 S HN 0.895 nan 8.310 nan 0.000 0.470 316 K N 0.407 120.800 120.400 -0.012 0.000 2.378 316 K HA 0.710 5.030 4.320 -0.001 0.000 0.252 316 K C -1.579 174.968 176.600 -0.089 0.000 0.931 316 K CA -0.565 55.711 56.287 -0.018 0.000 0.794 316 K CB 2.196 34.703 32.500 0.011 0.000 1.181 316 K HN 0.609 nan 8.250 nan 0.000 0.425 317 I N 1.459 121.934 120.570 -0.159 0.000 2.545 317 I HA 0.216 4.385 4.170 -0.001 0.000 0.292 317 I C -1.101 174.815 176.117 -0.334 0.000 1.040 317 I CA -0.513 60.587 61.300 -0.334 0.000 1.068 317 I CB 1.595 39.218 38.000 -0.630 0.000 1.251 317 I HN 0.429 nan 8.210 nan 0.000 0.424 318 K N 6.508 126.742 120.400 -0.276 0.000 2.244 318 K HA 0.246 4.565 4.320 -0.001 0.000 0.263 318 K C -0.013 176.426 176.600 -0.270 0.000 1.103 318 K CA -0.150 56.045 56.287 -0.155 0.000 0.966 318 K CB 0.238 32.704 32.500 -0.056 0.000 1.429 318 K HN 0.633 nan 8.250 nan 0.000 0.434 319 F N 2.472 122.191 119.950 -0.384 0.000 2.206 319 F HA -0.031 4.495 4.527 -0.001 0.000 0.298 319 F C 0.491 175.899 175.800 -0.653 0.000 1.090 319 F CA 0.798 58.389 58.000 -0.681 0.000 1.323 319 F CB 0.178 38.437 39.000 -1.236 0.000 1.028 319 F HN 0.355 nan 8.300 nan 0.000 0.492 320 F N 0.000 120.094 119.950 0.240 0.000 2.286 320 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 320 F CA 0.000 58.095 58.000 0.158 0.000 1.383 320 F CB 0.000 39.095 39.000 0.158 0.000 1.145 320 F HN 0.000 nan 8.300 nan 0.000 0.574