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 1xhl_1_A DATA FIRST_RESID 3 DATA SEQUENCE RFSGKSVIIT GSSNGIGRSA AVIFAKEGAQ VTITGRNEDR LEETKQQILK DATA SEQUENCE AGVPAEKINA VVADVTEASG QDDIINTTLA KFGKIDILVN NAGANLADGT DATA SEQUENCE ANTDQPVELY QKTFKLNFQA VIEMTQKTKE HLIKTKGEIV NVSSIVAGPQ DATA SEQUENCE AHSGYPYYAC AKAALDQYTR CTAIDLIQHG VRVNSVSPGA VATGFMGAMG DATA SEQUENCE LPETASDKLY SFIGSRKECI PVGHCGKPEE IANIIVFLAD RNLSSYIIGQ DATA SEQUENCE SIVADGGSTL VMGMQTHDLM SVLS 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.014 176.300 -0.476 0.000 0.893 3 R CA 0.000 56.006 56.100 -0.156 0.000 0.921 3 R CB 0.000 30.249 30.300 -0.084 0.000 0.687 4 F N -0.366 119.615 119.950 0.051 0.000 2.815 4 F HA 0.354 4.881 4.527 0.000 0.000 0.335 4 F C 0.221 176.027 175.800 0.009 0.000 1.179 4 F CA -0.321 57.714 58.000 0.058 0.000 1.204 4 F CB 1.267 40.356 39.000 0.149 0.000 1.050 4 F HN 0.202 nan 8.300 nan 0.000 0.510 5 S N 0.642 116.383 115.700 0.069 0.000 2.544 5 S HA 0.350 4.820 4.470 0.000 0.000 0.290 5 S C 1.192 175.797 174.600 0.009 0.000 1.276 5 S CA 0.987 59.204 58.200 0.028 0.000 1.075 5 S CB 0.321 63.522 63.200 0.003 0.000 0.849 5 S HN 0.848 nan 8.310 nan 0.000 0.494 6 G N 2.832 111.630 108.800 -0.004 0.000 2.143 6 G HA2 -0.199 3.761 3.960 0.000 0.000 0.249 6 G HA3 -0.199 3.761 3.960 0.000 0.000 0.249 6 G C -0.232 174.664 174.900 -0.006 0.000 0.981 6 G CA -0.129 44.964 45.100 -0.013 0.000 0.665 6 G HN 0.512 nan 8.290 nan 0.000 0.528 7 K N 0.583 120.990 120.400 0.011 0.000 2.244 7 K HA 0.618 4.938 4.320 0.000 0.000 0.260 7 K C -0.422 176.137 176.600 -0.069 0.000 0.951 7 K CA -0.491 55.813 56.287 0.030 0.000 0.826 7 K CB 1.808 34.415 32.500 0.179 0.000 1.108 7 K HN 0.158 nan 8.250 nan 0.000 0.433 8 S N 2.246 117.898 115.700 -0.079 0.000 2.422 8 S HA 0.436 4.906 4.470 0.000 0.000 0.308 8 S C -0.616 173.913 174.600 -0.118 0.000 1.097 8 S CA -0.612 57.511 58.200 -0.129 0.000 1.099 8 S CB 0.278 63.483 63.200 0.008 0.000 0.976 8 S HN 0.247 nan 8.310 nan 0.000 0.471 9 V N 6.962 126.753 119.914 -0.204 0.000 2.495 9 V HA 0.539 4.659 4.120 0.000 0.000 0.298 9 V C -0.291 175.679 176.094 -0.206 0.000 1.031 9 V CA -0.719 61.388 62.300 -0.321 0.000 0.871 9 V CB 1.680 33.054 31.823 -0.748 0.000 0.988 9 V HN 0.826 nan 8.190 nan 0.000 0.432 10 I N 5.500 125.968 120.570 -0.171 0.000 2.362 10 I HA 0.460 4.630 4.170 0.000 0.000 0.289 10 I C -1.048 175.008 176.117 -0.102 0.000 0.994 10 I CA -0.393 60.854 61.300 -0.087 0.000 1.158 10 I CB 1.637 39.613 38.000 -0.041 0.000 1.315 10 I HN 0.448 nan 8.210 nan 0.000 0.451 11 I N 5.718 126.251 120.570 -0.062 0.000 2.405 11 I HA 0.168 4.338 4.170 0.000 0.000 0.280 11 I C 0.732 176.855 176.117 0.009 0.000 1.027 11 I CA -0.344 60.945 61.300 -0.018 0.000 1.161 11 I CB 1.295 39.309 38.000 0.023 0.000 1.300 11 I HN 0.530 nan 8.210 nan 0.000 0.463 12 T N 1.654 116.215 114.554 0.012 0.000 2.900 12 T HA 0.459 4.809 4.350 0.000 0.000 0.307 12 T C 1.157 175.876 174.700 0.031 0.000 1.065 12 T CA 0.048 62.158 62.100 0.018 0.000 1.105 12 T CB 1.084 69.962 68.868 0.016 0.000 0.979 12 T HN 1.215 nan 8.240 nan 0.000 0.544 13 G N 1.522 110.340 108.800 0.030 0.000 2.273 13 G HA2 -0.271 3.689 3.960 0.000 0.000 0.280 13 G HA3 -0.271 3.689 3.960 0.000 0.000 0.280 13 G C 0.512 175.438 174.900 0.043 0.000 1.047 13 G CA 0.361 45.485 45.100 0.039 0.000 0.869 13 G HN 1.635 nan 8.290 nan 0.000 0.502 14 S N -0.808 114.915 115.700 0.037 0.000 2.597 14 S HA 0.345 4.815 4.470 0.000 0.000 0.224 14 S C 1.864 176.485 174.600 0.035 0.000 0.955 14 S CA 0.799 59.024 58.200 0.041 0.000 0.933 14 S CB 0.525 63.751 63.200 0.044 0.000 0.788 14 S HN 1.312 nan 8.310 nan 0.000 0.488 15 S N 0.775 116.493 115.700 0.030 0.000 2.593 15 S HA 0.238 4.708 4.470 0.000 0.000 0.217 15 S C 0.345 174.962 174.600 0.028 0.000 0.966 15 S CA -0.259 57.957 58.200 0.025 0.000 0.914 15 S CB -0.353 62.858 63.200 0.019 0.000 0.776 15 S HN 0.491 nan 8.310 nan 0.000 0.523 16 N N -0.970 117.751 118.700 0.034 0.000 3.185 16 N HA 0.479 5.219 4.740 0.000 0.000 0.238 16 N C 0.325 175.862 175.510 0.045 0.000 1.451 16 N CA 0.565 53.637 53.050 0.037 0.000 0.888 16 N CB 0.787 39.297 38.487 0.039 0.000 1.413 16 N HN 0.323 nan 8.380 nan 0.000 0.511 17 G N 1.237 110.063 108.800 0.043 0.000 2.632 17 G HA2 -0.344 3.616 3.960 0.000 0.000 0.322 17 G HA3 -0.344 3.616 3.960 0.000 0.000 0.322 17 G C 1.304 176.222 174.900 0.029 0.000 1.326 17 G CA 0.794 45.918 45.100 0.040 0.000 0.986 17 G HN 0.670 nan 8.290 nan 0.000 0.541 18 I N 1.464 122.051 120.570 0.029 0.000 2.151 18 I HA -0.189 3.981 4.170 0.000 0.000 0.243 18 I C 3.155 179.293 176.117 0.035 0.000 1.080 18 I CA 2.096 63.409 61.300 0.022 0.000 1.339 18 I CB -0.913 37.100 38.000 0.022 0.000 1.039 18 I HN 0.643 nan 8.210 nan 0.000 0.409 19 G N 0.594 109.424 108.800 0.050 0.000 2.446 19 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 19 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 19 G C 1.741 176.675 174.900 0.056 0.000 1.168 19 G CA 1.009 46.145 45.100 0.060 0.000 0.771 19 G HN 0.326 nan 8.290 nan 0.000 0.551 20 R N 0.328 120.854 120.500 0.043 0.000 2.080 20 R HA -0.109 4.231 4.340 0.000 0.000 0.236 20 R C 2.762 179.081 176.300 0.031 0.000 1.137 20 R CA 2.033 58.155 56.100 0.037 0.000 0.943 20 R CB -0.538 29.779 30.300 0.029 0.000 0.846 20 R HN 0.324 nan 8.270 nan 0.000 0.431 21 S N 0.502 116.212 115.700 0.017 0.000 2.359 21 S HA -0.193 4.277 4.470 0.000 0.000 0.224 21 S C 2.039 176.629 174.600 -0.017 0.000 1.035 21 S CA 1.308 59.505 58.200 -0.004 0.000 1.018 21 S CB -0.411 62.779 63.200 -0.017 0.000 0.876 21 S HN 0.605 nan 8.310 nan 0.000 0.448 22 A N 1.772 124.593 122.820 0.001 0.000 1.883 22 A HA -0.014 4.306 4.320 0.000 0.000 0.217 22 A C 2.404 180.052 177.584 0.106 0.000 1.186 22 A CA 1.986 54.017 52.037 -0.010 0.000 0.624 22 A CB -1.310 17.753 19.000 0.105 0.000 0.822 22 A HN 0.544 nan 8.150 nan 0.000 0.444 23 A N -0.123 122.790 122.820 0.154 0.000 1.892 23 A HA -0.089 4.231 4.320 0.000 0.000 0.218 23 A C 2.436 180.086 177.584 0.110 0.000 1.188 23 A CA 2.759 54.895 52.037 0.165 0.000 0.631 23 A CB -1.440 17.615 19.000 0.092 0.000 0.822 23 A HN 1.320 nan 8.150 nan 0.000 0.447 24 V N -1.256 118.688 119.914 0.050 0.000 2.407 24 V HA -0.217 3.903 4.120 0.000 0.000 0.248 24 V C 2.188 178.286 176.094 0.007 0.000 1.055 24 V CA 2.100 64.416 62.300 0.028 0.000 1.049 24 V CB -0.791 31.039 31.823 0.012 0.000 0.662 24 V HN 0.509 nan 8.190 nan 0.000 0.455 25 I N -0.915 119.625 120.570 -0.051 0.000 2.142 25 I HA -0.135 4.035 4.170 0.000 0.000 0.240 25 I C 2.554 178.606 176.117 -0.108 0.000 1.078 25 I CA 2.020 63.250 61.300 -0.115 0.000 1.343 25 I CB -0.546 37.312 38.000 -0.237 0.000 1.046 25 I HN 0.258 nan 8.210 nan 0.000 0.405 26 F N 1.267 121.130 119.950 -0.145 0.000 2.091 26 F HA -0.282 4.245 4.527 0.000 0.000 0.299 26 F C 2.648 178.393 175.800 -0.092 0.000 1.103 26 F CA 1.633 59.485 58.000 -0.247 0.000 1.228 26 F CB -1.012 37.802 39.000 -0.311 0.000 0.984 26 F HN 0.029 nan 8.300 nan 0.000 0.477 27 A N -0.211 122.691 122.820 0.137 0.000 1.902 27 A HA -0.209 4.111 4.320 0.000 0.000 0.217 27 A C 2.230 179.855 177.584 0.069 0.000 1.181 27 A CA 1.693 53.776 52.037 0.076 0.000 0.623 27 A CB -0.642 18.390 19.000 0.053 0.000 0.818 27 A HN 0.348 nan 8.150 nan 0.000 0.443 28 K N -0.167 120.268 120.400 0.058 0.000 2.209 28 K HA -0.098 4.222 4.320 0.000 0.000 0.204 28 K C 0.949 177.596 176.600 0.079 0.000 1.048 28 K CA 1.155 57.472 56.287 0.050 0.000 0.940 28 K CB -0.045 32.472 32.500 0.029 0.000 0.729 28 K HN 0.420 nan 8.250 nan 0.000 0.451 29 E N -0.134 120.147 120.200 0.134 0.000 2.463 29 E HA 0.016 4.366 4.350 0.000 0.000 0.191 29 E C 0.762 177.484 176.600 0.204 0.000 1.083 29 E CA 0.381 56.910 56.400 0.215 0.000 0.872 29 E CB 0.461 30.438 29.700 0.461 0.000 0.966 29 E HN 0.489 nan 8.360 nan 0.000 0.491 30 G N 1.126 110.004 108.800 0.130 0.000 2.136 30 G HA2 -0.286 3.674 3.960 0.000 0.000 0.242 30 G HA3 -0.286 3.674 3.960 0.000 0.000 0.242 30 G C 0.417 175.363 174.900 0.076 0.000 0.989 30 G CA 0.229 45.379 45.100 0.084 0.000 0.682 30 G HN 0.509 nan 8.290 nan 0.000 0.522 31 A N -0.526 122.358 122.820 0.107 0.000 2.302 31 A HA 0.756 5.076 4.320 0.000 0.000 0.285 31 A C 0.438 177.942 177.584 -0.134 0.000 1.105 31 A CA -0.193 51.863 52.037 0.031 0.000 0.816 31 A CB 0.544 19.593 19.000 0.081 0.000 1.067 31 A HN 0.474 nan 8.150 nan 0.000 0.489 32 Q N 0.239 119.847 119.800 -0.321 0.000 2.294 32 Q HA 0.443 4.783 4.340 0.000 0.000 0.257 32 Q C -0.751 174.930 176.000 -0.532 0.000 0.955 32 Q CA -0.161 55.225 55.803 -0.696 0.000 0.936 32 Q CB 1.654 29.547 28.738 -1.408 0.000 1.188 32 Q HN 0.507 nan 8.270 nan 0.000 0.420 33 V N 2.960 122.721 119.914 -0.256 0.000 2.555 33 V HA 0.453 4.573 4.120 0.000 0.000 0.302 33 V C -0.791 175.415 176.094 0.186 0.000 1.038 33 V CA -0.266 62.011 62.300 -0.040 0.000 0.887 33 V CB 2.294 34.106 31.823 -0.018 0.000 0.991 33 V HN 0.745 nan 8.190 nan 0.000 0.434 34 T N 8.200 122.851 114.554 0.162 0.000 2.788 34 T HA 0.528 4.878 4.350 0.000 0.000 0.296 34 T C -0.219 174.514 174.700 0.054 0.000 1.009 34 T CA -0.086 62.099 62.100 0.142 0.000 0.949 34 T CB 0.300 69.231 68.868 0.106 0.000 0.946 34 T HN 0.706 nan 8.240 nan 0.000 0.453 35 I N 1.003 121.602 120.570 0.050 0.000 2.460 35 I HA 0.888 5.058 4.170 0.000 0.000 0.298 35 I C -0.098 176.031 176.117 0.020 0.000 0.989 35 I CA -0.557 60.763 61.300 0.033 0.000 1.173 35 I CB 2.101 40.124 38.000 0.038 0.000 1.338 35 I HN 0.451 nan 8.210 nan 0.000 0.456 36 T N 2.786 117.350 114.554 0.016 0.000 2.868 36 T HA 0.855 5.205 4.350 0.000 0.000 0.306 36 T C -0.583 174.124 174.700 0.011 0.000 1.224 36 T CA -0.006 62.099 62.100 0.008 0.000 1.012 36 T CB 1.785 70.653 68.868 0.001 0.000 1.221 36 T HN 1.316 nan 8.240 nan 0.000 0.499 37 G N 1.340 110.144 108.800 0.006 0.000 2.340 37 G HA2 0.384 4.344 3.960 0.000 0.000 0.299 37 G HA3 0.384 4.344 3.960 0.000 0.000 0.299 37 G C -0.292 174.609 174.900 0.002 0.000 1.291 37 G CA -0.568 44.536 45.100 0.007 0.000 0.841 37 G HN 0.695 nan 8.290 nan 0.000 0.500 38 R N -0.694 119.807 120.500 0.000 0.000 2.195 38 R HA 0.169 4.509 4.340 0.000 0.000 0.197 38 R C 0.960 177.258 176.300 -0.003 0.000 0.990 38 R CA 0.111 56.209 56.100 -0.003 0.000 1.048 38 R CB 0.199 30.495 30.300 -0.006 0.000 0.997 38 R HN 0.458 nan 8.270 nan 0.000 0.502 39 N N 1.946 120.645 118.700 -0.001 0.000 2.402 39 N HA -0.053 4.687 4.740 0.000 0.000 0.252 39 N C 0.653 176.164 175.510 0.002 0.000 1.118 39 N CA -0.061 52.989 53.050 -0.000 0.000 0.945 39 N CB 0.789 39.277 38.487 0.001 0.000 1.147 39 N HN 0.152 nan 8.380 nan 0.000 0.495 40 E N 2.828 123.029 120.200 0.001 0.000 2.153 40 E HA -0.225 4.125 4.350 0.000 0.000 0.194 40 E C 0.428 177.031 176.600 0.004 0.000 0.988 40 E CA 1.136 57.537 56.400 0.002 0.000 0.811 40 E CB 0.258 29.958 29.700 -0.001 0.000 0.746 40 E HN 0.697 nan 8.360 nan 0.000 0.466 41 D N 0.148 120.550 120.400 0.004 0.000 2.084 41 D HA -0.161 4.479 4.640 0.000 0.000 0.194 41 D C 2.049 178.354 176.300 0.008 0.000 0.990 41 D CA 1.017 55.020 54.000 0.005 0.000 0.826 41 D CB -0.095 40.708 40.800 0.005 0.000 0.971 41 D HN 0.185 nan 8.370 nan 0.000 0.453 42 R N 0.060 120.565 120.500 0.009 0.000 2.115 42 R HA -0.065 4.275 4.340 0.000 0.000 0.226 42 R C 2.320 178.628 176.300 0.014 0.000 1.100 42 R CA 0.222 56.329 56.100 0.013 0.000 0.980 42 R CB -0.299 30.009 30.300 0.014 0.000 0.875 42 R HN 0.108 nan 8.270 nan 0.000 0.445 43 L N 1.581 122.811 121.223 0.013 0.000 2.083 43 L HA -0.172 4.169 4.340 0.000 0.000 0.209 43 L C 2.172 179.051 176.870 0.015 0.000 1.083 43 L CA 1.895 56.743 54.840 0.014 0.000 0.752 43 L CB -0.449 41.617 42.059 0.011 0.000 0.899 43 L HN 0.035 nan 8.230 nan 0.000 0.433 44 E N -0.226 119.981 120.200 0.012 0.000 2.077 44 E HA -0.284 4.066 4.350 0.000 0.000 0.193 44 E C 2.096 178.705 176.600 0.014 0.000 0.989 44 E CA 1.445 57.852 56.400 0.013 0.000 0.800 44 E CB -0.226 29.480 29.700 0.010 0.000 0.746 44 E HN 0.534 nan 8.360 nan 0.000 0.452 45 E N -0.336 119.872 120.200 0.014 0.000 2.085 45 E HA -0.149 4.201 4.350 0.000 0.000 0.194 45 E C 1.906 178.516 176.600 0.017 0.000 0.994 45 E CA 2.033 58.442 56.400 0.015 0.000 0.801 45 E CB -0.725 28.984 29.700 0.015 0.000 0.743 45 E HN 0.305 nan 8.360 nan 0.000 0.453 46 T N 0.449 115.015 114.554 0.020 0.000 2.674 46 T HA -0.157 4.193 4.350 0.000 0.000 0.265 46 T C 1.754 176.469 174.700 0.025 0.000 1.039 46 T CA 1.595 63.709 62.100 0.023 0.000 1.150 46 T CB -0.299 68.585 68.868 0.027 0.000 0.864 46 T HN 0.205 nan 8.240 nan 0.000 0.427 47 K N 0.434 120.849 120.400 0.025 0.000 2.074 47 K HA -0.227 4.093 4.320 0.000 0.000 0.209 47 K C 2.477 179.091 176.600 0.024 0.000 1.048 47 K CA 1.484 57.787 56.287 0.027 0.000 0.926 47 K CB -0.100 32.415 32.500 0.025 0.000 0.713 47 K HN 0.106 nan 8.250 nan 0.000 0.444 48 Q N 0.950 120.762 119.800 0.019 0.000 2.084 48 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 48 Q C 1.925 177.935 176.000 0.016 0.000 0.978 48 Q CA 1.792 57.605 55.803 0.017 0.000 0.844 48 Q CB -0.021 28.725 28.738 0.014 0.000 0.898 48 Q HN 0.406 nan 8.270 nan 0.000 0.426 49 Q N -0.660 119.150 119.800 0.017 0.000 2.124 49 Q HA -0.108 4.233 4.340 0.000 0.000 0.202 49 Q C 2.063 178.073 176.000 0.017 0.000 0.977 49 Q CA 1.231 57.043 55.803 0.015 0.000 0.850 49 Q CB -0.078 28.668 28.738 0.014 0.000 0.901 49 Q HN 0.444 nan 8.270 nan 0.000 0.429 50 I N 0.472 121.055 120.570 0.022 0.000 2.252 50 I HA -0.265 3.905 4.170 0.000 0.000 0.245 50 I C 2.125 178.255 176.117 0.023 0.000 1.102 50 I CA 0.968 62.283 61.300 0.025 0.000 1.385 50 I CB -0.186 37.834 38.000 0.032 0.000 1.064 50 I HN 0.208 nan 8.210 nan 0.000 0.414 51 L N 0.530 121.766 121.223 0.022 0.000 2.093 51 L HA -0.194 4.146 4.340 0.000 0.000 0.208 51 L C 2.443 179.323 176.870 0.016 0.000 1.085 51 L CA 1.444 56.296 54.840 0.020 0.000 0.755 51 L CB -0.468 41.603 42.059 0.020 0.000 0.904 51 L HN 0.174 nan 8.230 nan 0.000 0.435 52 K N 0.096 120.505 120.400 0.015 0.000 2.283 52 K HA -0.070 4.250 4.320 0.000 0.000 0.202 52 K C 1.863 178.470 176.600 0.011 0.000 1.048 52 K CA 1.057 57.351 56.287 0.012 0.000 0.948 52 K CB -0.147 32.359 32.500 0.010 0.000 0.742 52 K HN 0.249 nan 8.250 nan 0.000 0.458 53 A N 0.446 123.274 122.820 0.013 0.000 2.235 53 A HA 0.170 4.490 4.320 0.000 0.000 0.208 53 A C 1.411 179.004 177.584 0.014 0.000 1.172 53 A CA 0.840 52.885 52.037 0.013 0.000 0.786 53 A CB -0.438 18.570 19.000 0.014 0.000 0.804 53 A HN 0.415 nan 8.150 nan 0.000 0.479 54 G N -1.854 106.954 108.800 0.014 0.000 2.175 54 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 54 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 54 G C 0.189 175.099 174.900 0.016 0.000 0.982 54 G CA 0.075 45.184 45.100 0.014 0.000 0.641 54 G HN 0.759 nan 8.290 nan 0.000 0.527 55 V N 3.406 123.332 119.914 0.019 0.000 2.555 55 V HA 0.422 4.542 4.120 0.000 0.000 0.286 55 V C -0.930 175.177 176.094 0.022 0.000 1.044 55 V CA -1.000 61.312 62.300 0.020 0.000 1.026 55 V CB 1.227 33.064 31.823 0.023 0.000 0.981 55 V HN 0.295 nan 8.190 nan 0.000 0.480 56 P HA 0.160 nan 4.420 nan 0.000 0.275 56 P C 0.459 177.779 177.300 0.035 0.000 1.227 56 P CA -0.199 62.916 63.100 0.025 0.000 0.781 56 P CB 1.348 33.062 31.700 0.022 0.000 0.906 57 A N 3.953 126.795 122.820 0.037 0.000 2.032 57 A HA -0.203 4.117 4.320 0.000 0.000 0.221 57 A C 1.741 179.367 177.584 0.070 0.000 1.165 57 A CA 1.414 53.480 52.037 0.047 0.000 0.645 57 A CB -0.877 18.145 19.000 0.036 0.000 0.807 57 A HN 0.648 nan 8.150 nan 0.000 0.453 58 E N 0.026 120.268 120.200 0.070 0.000 2.418 58 E HA -0.110 4.240 4.350 0.000 0.000 0.197 58 E C 0.907 177.604 176.600 0.162 0.000 1.026 58 E CA 0.641 57.104 56.400 0.105 0.000 0.862 58 E CB -0.239 29.509 29.700 0.080 0.000 0.799 58 E HN 0.445 nan 8.360 nan 0.000 0.518 59 K N 0.588 121.045 120.400 0.096 0.000 2.379 59 K HA 0.153 4.473 4.320 0.000 0.000 0.194 59 K C 0.691 177.341 176.600 0.082 0.000 1.031 59 K CA -0.213 56.088 56.287 0.022 0.000 1.037 59 K CB 0.332 32.815 32.500 -0.028 0.000 0.824 59 K HN 0.180 nan 8.250 nan 0.000 0.516 60 I N 0.931 121.598 120.570 0.163 0.000 2.389 60 I HA 0.247 4.417 4.170 0.000 0.000 0.288 60 I C -1.221 175.018 176.117 0.203 0.000 0.999 60 I CA -1.031 60.375 61.300 0.177 0.000 1.129 60 I CB 1.302 39.357 38.000 0.091 0.000 1.288 60 I HN -0.136 nan 8.210 nan 0.000 0.444 61 N N 6.420 125.262 118.700 0.237 0.000 2.621 61 N HA 0.643 5.383 4.740 0.000 0.000 0.237 61 N C -1.101 174.430 175.510 0.034 0.000 0.997 61 N CA -0.358 52.736 53.050 0.073 0.000 0.918 61 N CB 1.252 39.681 38.487 -0.097 0.000 1.122 61 N HN 0.747 nan 8.380 nan 0.000 0.510 62 A N 2.645 125.476 122.820 0.019 0.000 2.362 62 A HA 0.561 4.881 4.320 0.000 0.000 0.276 62 A C -0.560 177.018 177.584 -0.011 0.000 1.153 62 A CA -0.399 51.645 52.037 0.010 0.000 0.813 62 A CB 0.413 19.421 19.000 0.014 0.000 1.081 62 A HN 0.443 nan 8.150 nan 0.000 0.507 63 V N 3.933 123.840 119.914 -0.011 0.000 2.483 63 V HA 0.277 4.397 4.120 0.000 0.000 0.297 63 V C -0.176 175.910 176.094 -0.013 0.000 1.027 63 V CA -0.673 61.614 62.300 -0.021 0.000 0.855 63 V CB 1.577 33.381 31.823 -0.032 0.000 0.995 63 V HN 0.617 nan 8.190 nan 0.000 0.424 64 V N 4.333 124.239 119.914 -0.014 0.000 2.432 64 V HA 0.836 4.956 4.120 0.000 0.000 0.271 64 V C 0.491 176.578 176.094 -0.013 0.000 1.046 64 V CA 0.433 62.727 62.300 -0.010 0.000 0.945 64 V CB 0.861 32.678 31.823 -0.009 0.000 0.992 64 V HN 1.154 nan 8.190 nan 0.000 0.471 65 A N 4.061 126.875 122.820 -0.010 0.000 2.597 65 A HA 0.604 4.924 4.320 0.000 0.000 0.292 65 A C -1.527 176.052 177.584 -0.009 0.000 1.057 65 A CA -0.644 51.386 52.037 -0.011 0.000 0.674 65 A CB 1.622 20.613 19.000 -0.015 0.000 1.278 65 A HN 0.615 nan 8.150 nan 0.000 0.416 66 D N 1.250 121.645 120.400 -0.009 0.000 2.329 66 D HA 0.290 4.931 4.640 0.000 0.000 0.232 66 D C 0.888 177.182 176.300 -0.009 0.000 1.088 66 D CA 0.014 54.010 54.000 -0.008 0.000 0.835 66 D CB 1.800 42.594 40.800 -0.009 0.000 1.078 66 D HN 0.351 nan 8.370 nan 0.000 0.495 67 V N 3.928 123.839 119.914 -0.006 0.000 2.720 67 V HA -0.195 3.925 4.120 0.000 0.000 0.256 67 V C 2.022 178.109 176.094 -0.012 0.000 1.082 67 V CA 2.802 65.097 62.300 -0.007 0.000 1.101 67 V CB -0.472 31.349 31.823 -0.002 0.000 0.693 67 V HN 0.809 nan 8.190 nan 0.000 0.479 68 T N -2.902 111.646 114.554 -0.010 0.000 3.088 68 T HA 0.091 4.441 4.350 0.000 0.000 0.259 68 T C 0.671 175.362 174.700 -0.015 0.000 1.122 68 T CA 0.152 62.245 62.100 -0.013 0.000 1.095 68 T CB -0.127 68.736 68.868 -0.008 0.000 0.930 68 T HN 0.594 nan 8.240 nan 0.000 0.508 69 E N 0.372 120.564 120.200 -0.013 0.000 2.197 69 E HA 0.621 4.971 4.350 0.000 0.000 0.281 69 E C 1.061 177.652 176.600 -0.014 0.000 0.995 69 E CA -0.299 56.093 56.400 -0.013 0.000 0.808 69 E CB 1.519 31.212 29.700 -0.012 0.000 1.093 69 E HN 0.249 nan 8.360 nan 0.000 0.394 70 A N 2.789 125.601 122.820 -0.014 0.000 1.948 70 A HA -0.245 4.075 4.320 0.000 0.000 0.220 70 A C 2.168 179.744 177.584 -0.013 0.000 1.177 70 A CA 2.252 54.281 52.037 -0.014 0.000 0.636 70 A CB -0.548 18.445 19.000 -0.012 0.000 0.815 70 A HN 0.600 nan 8.150 nan 0.000 0.449 71 S N -0.666 115.026 115.700 -0.013 0.000 2.359 71 S HA -0.058 4.412 4.470 0.000 0.000 0.224 71 S C 2.052 176.642 174.600 -0.017 0.000 1.035 71 S CA 1.939 60.131 58.200 -0.015 0.000 1.018 71 S CB -0.753 62.439 63.200 -0.014 0.000 0.876 71 S HN 0.719 nan 8.310 nan 0.000 0.448 72 G N 0.336 109.127 108.800 -0.016 0.000 2.402 72 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 72 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 72 G C 1.460 176.349 174.900 -0.018 0.000 1.162 72 G CA 0.770 45.860 45.100 -0.017 0.000 0.777 72 G HN 0.636 nan 8.290 nan 0.000 0.539 73 Q N 0.272 120.063 119.800 -0.017 0.000 2.061 73 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 73 Q C 2.223 178.212 176.000 -0.018 0.000 0.984 73 Q CA 1.501 57.294 55.803 -0.016 0.000 0.846 73 Q CB -0.136 28.594 28.738 -0.014 0.000 0.902 73 Q HN 0.319 nan 8.270 nan 0.000 0.421 74 D N 0.606 120.996 120.400 -0.018 0.000 2.144 74 D HA -0.136 4.504 4.640 0.000 0.000 0.199 74 D C 1.325 177.605 176.300 -0.034 0.000 0.984 74 D CA 1.091 55.079 54.000 -0.020 0.000 0.834 74 D CB -0.238 40.552 40.800 -0.016 0.000 0.955 74 D HN 0.187 nan 8.370 nan 0.000 0.465 75 D N 0.130 120.510 120.400 -0.034 0.000 2.117 75 D HA -0.038 4.602 4.640 0.000 0.000 0.198 75 D C 2.290 178.558 176.300 -0.054 0.000 0.982 75 D CA 0.271 54.245 54.000 -0.044 0.000 0.828 75 D CB -0.198 40.580 40.800 -0.037 0.000 0.967 75 D HN 0.244 nan 8.370 nan 0.000 0.464 76 I N 0.591 121.135 120.570 -0.044 0.000 2.163 76 I HA -0.250 3.920 4.170 0.000 0.000 0.243 76 I C 2.296 178.377 176.117 -0.061 0.000 1.085 76 I CA 0.933 62.206 61.300 -0.045 0.000 1.347 76 I CB -0.150 37.833 38.000 -0.028 0.000 1.044 76 I HN -0.015 nan 8.210 nan 0.000 0.408 77 I N 0.488 121.022 120.570 -0.059 0.000 2.193 77 I HA -0.259 3.911 4.170 0.000 0.000 0.240 77 I C 2.081 178.120 176.117 -0.130 0.000 1.084 77 I CA 1.714 62.963 61.300 -0.085 0.000 1.365 77 I CB -0.622 37.343 38.000 -0.059 0.000 1.064 77 I HN 0.258 nan 8.210 nan 0.000 0.410 78 N N 0.320 118.956 118.700 -0.107 0.000 2.104 78 N HA -0.197 4.543 4.740 0.000 0.000 0.190 78 N C 1.817 177.244 175.510 -0.138 0.000 1.024 78 N CA 2.056 55.037 53.050 -0.115 0.000 0.853 78 N CB -0.168 38.273 38.487 -0.077 0.000 1.008 78 N HN 0.475 nan 8.380 nan 0.000 0.424 79 T N -1.420 113.050 114.554 -0.139 0.000 2.788 79 T HA -0.186 4.164 4.350 0.000 0.000 0.268 79 T C 2.187 176.713 174.700 -0.290 0.000 1.044 79 T CA 1.763 63.753 62.100 -0.183 0.000 1.139 79 T CB -0.998 67.774 68.868 -0.159 0.000 0.867 79 T HN 0.339 nan 8.240 nan 0.000 0.454 80 T N 1.034 115.433 114.554 -0.259 0.000 2.737 80 T HA 0.084 4.434 4.350 0.000 0.000 0.265 80 T C 2.087 176.636 174.700 -0.251 0.000 1.038 80 T CA 0.867 62.777 62.100 -0.317 0.000 1.144 80 T CB -0.870 67.952 68.868 -0.076 0.000 0.866 80 T HN 0.385 nan 8.240 nan 0.000 0.434 81 L N 0.978 122.088 121.223 -0.189 0.000 2.083 81 L HA 0.037 4.377 4.340 0.000 0.000 0.209 81 L C 3.351 180.145 176.870 -0.127 0.000 1.083 81 L CA 1.265 56.012 54.840 -0.155 0.000 0.752 81 L CB -0.741 41.183 42.059 -0.224 0.000 0.899 81 L HN 0.442 nan 8.230 nan 0.000 0.433 82 A N -0.079 122.647 122.820 -0.158 0.000 1.897 82 A HA -0.169 4.151 4.320 0.000 0.000 0.215 82 A C 2.328 179.822 177.584 -0.150 0.000 1.181 82 A CA 1.411 53.370 52.037 -0.129 0.000 0.620 82 A CB -0.202 18.725 19.000 -0.123 0.000 0.821 82 A HN 0.287 nan 8.150 nan 0.000 0.443 83 K N -1.639 118.588 120.400 -0.289 0.000 2.137 83 K HA 0.052 4.372 4.320 0.000 0.000 0.202 83 K C 0.950 177.456 176.600 -0.157 0.000 1.052 83 K CA 1.139 57.215 56.287 -0.352 0.000 0.961 83 K CB -0.084 31.985 32.500 -0.719 0.000 0.741 83 K HN 0.497 nan 8.250 nan 0.000 0.452 84 F N -0.753 119.177 119.950 -0.033 0.000 2.704 84 F HA 0.301 4.828 4.527 0.000 0.000 0.304 84 F C 1.502 177.286 175.800 -0.026 0.000 1.094 84 F CA -0.007 57.977 58.000 -0.028 0.000 1.275 84 F CB 0.106 39.086 39.000 -0.033 0.000 1.073 84 F HN 0.177 nan 8.300 nan 0.000 0.586 85 G N 1.100 109.960 108.800 0.099 0.000 2.220 85 G HA2 -0.329 3.631 3.960 0.000 0.000 0.269 85 G HA3 -0.329 3.631 3.960 0.000 0.000 0.269 85 G C 0.369 175.299 174.900 0.050 0.000 0.977 85 G CA 0.841 45.974 45.100 0.055 0.000 0.634 85 G HN 0.578 nan 8.290 nan 0.000 0.539 86 K N -1.571 118.871 120.400 0.070 0.000 2.672 86 K HA 0.736 5.056 4.320 0.000 0.000 0.295 86 K C -1.448 175.186 176.600 0.057 0.000 1.042 86 K CA -1.250 55.069 56.287 0.053 0.000 0.869 86 K CB 0.946 33.485 32.500 0.065 0.000 1.541 86 K HN 0.309 nan 8.250 nan 0.000 0.396 87 I N 1.316 121.917 120.570 0.052 0.000 2.478 87 I HA 0.231 4.401 4.170 0.000 0.000 0.287 87 I C -0.439 175.706 176.117 0.047 0.000 1.042 87 I CA -0.655 60.671 61.300 0.043 0.000 1.067 87 I CB 2.014 40.031 38.000 0.028 0.000 1.233 87 I HN 0.697 nan 8.210 nan 0.000 0.431 88 D N 5.439 125.852 120.400 0.020 0.000 2.394 88 D HA 0.327 4.967 4.640 0.000 0.000 0.226 88 D C 0.346 176.652 176.300 0.010 0.000 0.990 88 D CA 1.090 55.105 54.000 0.024 0.000 0.902 88 D CB 1.417 42.236 40.800 0.031 0.000 1.038 88 D HN 0.284 nan 8.370 nan 0.000 0.499 89 I N 1.313 121.858 120.570 -0.042 0.000 2.582 89 I HA 0.256 4.426 4.170 0.000 0.000 0.292 89 I C -1.381 174.673 176.117 -0.105 0.000 1.066 89 I CA -1.000 60.254 61.300 -0.076 0.000 1.053 89 I CB 3.059 40.962 38.000 -0.163 0.000 1.241 89 I HN -0.201 nan 8.210 nan 0.000 0.421 90 L N 8.024 129.213 121.223 -0.056 0.000 2.372 90 L HA 0.661 5.001 4.340 0.000 0.000 0.274 90 L C -1.298 175.559 176.870 -0.022 0.000 0.988 90 L CA -0.525 54.290 54.840 -0.041 0.000 0.833 90 L CB 1.744 43.802 42.059 -0.002 0.000 1.236 90 L HN 0.409 nan 8.230 nan 0.000 0.410 91 V N 5.854 125.751 119.914 -0.028 0.000 2.334 91 V HA 0.541 4.661 4.120 0.000 0.000 0.281 91 V C -0.612 175.500 176.094 0.031 0.000 1.016 91 V CA -0.470 61.843 62.300 0.022 0.000 0.832 91 V CB 1.213 33.070 31.823 0.057 0.000 0.999 91 V HN 0.856 nan 8.190 nan 0.000 0.439 92 N N 5.427 124.153 118.700 0.043 0.000 2.739 92 N HA 0.104 4.844 4.740 0.000 0.000 0.266 92 N C 0.557 176.100 175.510 0.054 0.000 1.168 92 N CA 0.285 53.361 53.050 0.044 0.000 1.055 92 N CB 0.697 39.213 38.487 0.049 0.000 1.393 92 N HN 0.900 nan 8.380 nan 0.000 0.514 93 N N 1.230 119.963 118.700 0.055 0.000 2.415 93 N HA 0.031 4.771 4.740 0.000 0.000 0.174 93 N C 0.217 175.772 175.510 0.074 0.000 1.048 93 N CA -0.133 52.956 53.050 0.066 0.000 0.895 93 N CB 0.258 38.785 38.487 0.067 0.000 1.036 93 N HN 0.367 nan 8.380 nan 0.000 0.449 94 A N -0.121 122.735 122.820 0.061 0.000 2.566 94 A HA 0.490 4.810 4.320 0.000 0.000 0.245 94 A C 0.598 178.233 177.584 0.085 0.000 1.056 94 A CA 0.792 52.867 52.037 0.063 0.000 0.757 94 A CB -0.725 18.298 19.000 0.039 0.000 0.979 94 A HN 0.482 nan 8.150 nan 0.000 0.508 95 G N -0.237 108.630 108.800 0.113 0.000 2.489 95 G HA2 0.797 4.758 3.960 0.000 0.000 0.291 95 G HA3 0.797 4.758 3.960 0.000 0.000 0.291 95 G C -0.968 174.038 174.900 0.176 0.000 1.487 95 G CA 0.246 45.443 45.100 0.163 0.000 0.795 95 G HN 2.231 nan 8.290 nan 0.000 0.513 96 A N 0.118 123.028 122.820 0.150 0.000 2.599 96 A HA 0.680 5.000 4.320 0.000 0.000 0.294 96 A C -1.221 176.155 177.584 -0.348 0.000 1.055 96 A CA -0.703 51.242 52.037 -0.152 0.000 0.683 96 A CB 1.738 20.601 19.000 -0.230 0.000 1.278 96 A HN 1.131 nan 8.150 nan 0.000 0.412 97 N N 2.075 120.219 118.700 -0.926 0.000 2.868 97 N HA 0.302 5.042 4.740 0.000 0.000 0.252 97 N C -0.486 174.734 175.510 -0.484 0.000 1.130 97 N CA -0.178 52.275 53.050 -0.995 0.000 1.026 97 N CB -0.502 37.237 38.487 -1.246 0.000 1.335 97 N HN 0.584 nan 8.380 nan 0.000 0.516 98 L N 1.600 122.693 121.223 -0.217 0.000 2.540 98 L HA 0.147 4.488 4.340 0.000 0.000 0.276 98 L C 0.741 177.572 176.870 -0.064 0.000 1.212 98 L CA -0.102 54.672 54.840 -0.110 0.000 0.893 98 L CB 0.125 42.182 42.059 -0.004 0.000 1.138 98 L HN 0.404 nan 8.230 nan 0.000 0.491 99 A N 2.402 125.178 122.820 -0.073 0.000 2.365 99 A HA 0.605 4.925 4.320 0.000 0.000 0.318 99 A C -0.268 177.313 177.584 -0.006 0.000 1.091 99 A CA -0.581 51.436 52.037 -0.033 0.000 0.763 99 A CB 1.231 20.190 19.000 -0.069 0.000 1.248 99 A HN 0.794 nan 8.150 nan 0.000 0.442 100 D N 0.056 120.470 120.400 0.022 0.000 2.556 100 D HA 0.343 4.983 4.640 0.000 0.000 0.237 100 D C 0.907 177.220 176.300 0.022 0.000 1.296 100 D CA 0.802 54.817 54.000 0.024 0.000 0.807 100 D CB 0.091 40.919 40.800 0.047 0.000 1.084 100 D HN 1.568 nan 8.370 nan 0.000 0.510 101 G N 0.396 109.206 108.800 0.017 0.000 2.258 101 G HA2 -0.262 3.698 3.960 0.000 0.000 0.233 101 G HA3 -0.262 3.698 3.960 0.000 0.000 0.233 101 G C 0.571 175.485 174.900 0.025 0.000 1.006 101 G CA 0.375 45.484 45.100 0.015 0.000 0.620 101 G HN 0.852 nan 8.290 nan 0.000 0.511 102 T N -1.161 113.416 114.554 0.038 0.000 2.881 102 T HA 0.925 5.275 4.350 0.000 0.000 0.278 102 T C 0.166 174.891 174.700 0.043 0.000 0.982 102 T CA 0.740 62.864 62.100 0.041 0.000 0.989 102 T CB 2.184 71.085 68.868 0.056 0.000 1.058 102 T HN 1.994 nan 8.240 nan 0.000 0.529 103 A N 1.045 123.882 122.820 0.029 0.000 2.588 103 A HA 0.799 5.119 4.320 0.000 0.000 0.290 103 A C -0.298 177.274 177.584 -0.019 0.000 1.136 103 A CA -0.966 51.082 52.037 0.019 0.000 0.681 103 A CB 0.490 19.509 19.000 0.031 0.000 1.282 103 A HN 1.151 nan 8.150 nan 0.000 0.421 104 N N -1.127 117.542 118.700 -0.052 0.000 4.875 104 N HA -0.197 4.543 4.740 0.000 0.000 0.299 104 N C 0.803 176.247 175.510 -0.110 0.000 0.905 104 N CA 1.192 54.191 53.050 -0.085 0.000 1.035 104 N CB -1.016 37.440 38.487 -0.052 0.000 0.829 104 N HN 1.147 nan 8.380 nan 0.000 0.545 105 T N 0.001 114.505 114.554 -0.083 0.000 3.139 105 T HA -0.082 4.268 4.350 0.000 0.000 0.267 105 T C 0.734 175.428 174.700 -0.009 0.000 1.164 105 T CA 1.598 63.661 62.100 -0.062 0.000 1.075 105 T CB -0.345 68.504 68.868 -0.031 0.000 0.904 105 T HN 0.327 nan 8.240 nan 0.000 0.540 106 D N 0.603 120.999 120.400 -0.006 0.000 2.348 106 D HA 0.031 4.671 4.640 0.000 0.000 0.211 106 D C 0.666 177.010 176.300 0.073 0.000 0.998 106 D CA 0.153 54.173 54.000 0.033 0.000 0.873 106 D CB 0.110 40.923 40.800 0.022 0.000 0.925 106 D HN 0.595 nan 8.370 nan 0.000 0.524 107 Q N 2.404 122.239 119.800 0.058 0.000 2.283 107 Q HA 0.031 4.371 4.340 0.000 0.000 0.301 107 Q C -2.142 174.060 176.000 0.336 0.000 1.063 107 Q CA -0.754 55.142 55.803 0.156 0.000 0.952 107 Q CB 0.306 29.082 28.738 0.062 0.000 1.166 107 Q HN 0.149 nan 8.270 nan 0.000 0.381 108 P HA -0.083 nan 4.420 nan 0.000 0.272 108 P C 0.843 178.266 177.300 0.205 0.000 1.223 108 P CA 0.021 63.243 63.100 0.205 0.000 0.784 108 P CB 0.777 32.555 31.700 0.129 0.000 0.923 109 V N 0.391 120.356 119.914 0.084 0.000 2.568 109 V HA -0.229 3.891 4.120 0.000 0.000 0.253 109 V C 1.927 178.065 176.094 0.072 0.000 1.072 109 V CA 1.816 64.123 62.300 0.012 0.000 1.084 109 V CB -1.362 30.466 31.823 0.008 0.000 0.676 109 V HN 0.469 nan 8.190 nan 0.000 0.469 110 E N 1.129 121.369 120.200 0.068 0.000 2.110 110 E HA -0.210 4.140 4.350 0.000 0.000 0.193 110 E C 2.143 178.777 176.600 0.057 0.000 0.988 110 E CA 1.563 57.990 56.400 0.046 0.000 0.804 110 E CB -0.746 28.981 29.700 0.045 0.000 0.745 110 E HN 0.610 nan 8.360 nan 0.000 0.458 111 L N 0.812 122.114 121.223 0.131 0.000 2.156 111 L HA -0.122 4.218 4.340 0.000 0.000 0.208 111 L C 2.491 179.490 176.870 0.215 0.000 1.095 111 L CA 1.295 56.252 54.840 0.196 0.000 0.770 111 L CB -0.776 41.466 42.059 0.305 0.000 0.914 111 L HN 0.111 nan 8.230 nan 0.000 0.439 112 Y N 0.364 120.612 120.300 -0.087 0.000 2.114 112 Y HA -0.288 4.262 4.550 0.000 0.000 0.284 112 Y C 2.430 178.292 175.900 -0.062 0.000 1.143 112 Y CA 2.188 60.060 58.100 -0.379 0.000 1.135 112 Y CB -0.669 37.102 38.460 -1.148 0.000 0.980 112 Y HN 0.365 nan 8.280 nan 0.000 0.499 113 Q N 0.304 119.762 119.800 -0.569 0.000 2.096 113 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 113 Q C 2.231 178.103 176.000 -0.213 0.000 0.982 113 Q CA 2.157 57.630 55.803 -0.549 0.000 0.850 113 Q CB -0.187 28.392 28.738 -0.266 0.000 0.901 113 Q HN 0.485 nan 8.270 nan 0.000 0.422 114 K N -0.341 120.013 120.400 -0.077 0.000 2.103 114 K HA -0.055 4.265 4.320 0.000 0.000 0.204 114 K C 2.184 178.815 176.600 0.051 0.000 1.052 114 K CA 1.457 57.742 56.287 -0.003 0.000 0.945 114 K CB 0.025 32.537 32.500 0.020 0.000 0.722 114 K HN 0.093 nan 8.250 nan 0.000 0.443 115 T N 0.456 115.081 114.554 0.119 0.000 2.746 115 T HA -0.093 4.257 4.350 0.000 0.000 0.267 115 T C 1.385 176.192 174.700 0.178 0.000 1.039 115 T CA 1.171 63.392 62.100 0.202 0.000 1.142 115 T CB -0.221 68.868 68.868 0.369 0.000 0.866 115 T HN 0.059 nan 8.240 nan 0.000 0.444 116 F N 1.304 121.228 119.950 -0.044 0.000 2.293 116 F HA 0.175 4.702 4.527 0.000 0.000 0.297 116 F C 2.292 178.106 175.800 0.022 0.000 1.089 116 F CA 0.621 58.616 58.000 -0.008 0.000 1.377 116 F CB -0.172 38.731 39.000 -0.162 0.000 1.051 116 F HN 0.009 nan 8.300 nan 0.000 0.511 117 K N 0.127 120.596 120.400 0.116 0.000 2.097 117 K HA -0.199 4.121 4.320 0.000 0.000 0.206 117 K C 2.038 178.658 176.600 0.033 0.000 1.049 117 K CA 1.370 57.687 56.287 0.050 0.000 0.933 117 K CB -0.276 32.228 32.500 0.007 0.000 0.717 117 K HN 0.244 nan 8.250 nan 0.000 0.442 118 L N 1.229 122.477 121.223 0.041 0.000 2.071 118 L HA -0.022 4.318 4.340 0.000 0.000 0.201 118 L C 1.358 178.250 176.870 0.036 0.000 1.076 118 L CA 1.676 56.535 54.840 0.032 0.000 0.755 118 L CB -0.568 41.515 42.059 0.039 0.000 0.915 118 L HN 0.145 nan 8.230 nan 0.000 0.445 119 N N -1.351 117.379 118.700 0.051 0.000 2.494 119 N HA -0.096 4.645 4.740 0.000 0.000 0.182 119 N C 1.047 176.584 175.510 0.046 0.000 1.076 119 N CA 1.117 54.193 53.050 0.044 0.000 0.908 119 N CB 0.348 38.864 38.487 0.049 0.000 0.967 119 N HN 0.422 nan 8.380 nan 0.000 0.449 120 F N 0.572 120.420 119.950 -0.169 0.000 2.212 120 F HA 0.156 4.683 4.527 0.000 0.000 0.262 120 F C 2.300 178.006 175.800 -0.157 0.000 0.906 120 F CA 0.066 57.949 58.000 -0.196 0.000 1.127 120 F CB -0.275 38.570 39.000 -0.259 0.000 1.178 120 F HN -0.243 nan 8.300 nan 0.000 0.779 121 Q N 0.842 120.563 119.800 -0.130 0.000 2.124 121 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 121 Q C 2.028 177.901 176.000 -0.212 0.000 0.977 121 Q CA 1.805 57.476 55.803 -0.219 0.000 0.850 121 Q CB -0.224 28.492 28.738 -0.038 0.000 0.901 121 Q HN 0.481 nan 8.270 nan 0.000 0.429 122 A N -0.251 122.493 122.820 -0.127 0.000 1.972 122 A HA -0.112 4.208 4.320 0.000 0.000 0.219 122 A C 2.129 179.643 177.584 -0.117 0.000 1.169 122 A CA 1.394 53.377 52.037 -0.090 0.000 0.635 122 A CB -0.453 18.523 19.000 -0.040 0.000 0.810 122 A HN 0.306 nan 8.150 nan 0.000 0.446 123 V N 0.077 119.881 119.914 -0.183 0.000 2.379 123 V HA -0.217 3.903 4.120 0.000 0.000 0.245 123 V C 2.387 178.353 176.094 -0.214 0.000 1.044 123 V CA 1.749 63.953 62.300 -0.160 0.000 1.036 123 V CB -0.635 31.094 31.823 -0.157 0.000 0.664 123 V HN 0.565 nan 8.190 nan 0.000 0.453 124 I N 0.073 120.339 120.570 -0.506 0.000 2.127 124 I HA -0.293 3.877 4.170 0.000 0.000 0.241 124 I C 2.582 178.620 176.117 -0.132 0.000 1.075 124 I CA 1.902 62.929 61.300 -0.455 0.000 1.334 124 I CB -0.382 37.249 38.000 -0.615 0.000 1.040 124 I HN 0.377 nan 8.210 nan 0.000 0.405 125 E N 0.165 120.284 120.200 -0.136 0.000 2.051 125 E HA -0.228 4.122 4.350 0.000 0.000 0.192 125 E C 2.283 178.869 176.600 -0.023 0.000 0.991 125 E CA 1.290 57.654 56.400 -0.061 0.000 0.799 125 E CB -0.079 29.584 29.700 -0.061 0.000 0.748 125 E HN 0.323 nan 8.360 nan 0.000 0.449 126 M N 0.374 119.960 119.600 -0.023 0.000 2.159 126 M HA -0.119 4.361 4.480 0.000 0.000 0.263 126 M C 2.262 178.579 176.300 0.028 0.000 1.063 126 M CA 1.448 56.750 55.300 0.003 0.000 1.110 126 M CB -1.044 31.556 32.600 0.001 0.000 1.374 126 M HN 0.111 nan 8.290 nan 0.000 0.411 127 T N 0.436 115.018 114.554 0.047 0.000 2.737 127 T HA -0.160 4.190 4.350 0.000 0.000 0.265 127 T C 1.916 176.649 174.700 0.055 0.000 1.038 127 T CA 1.241 63.387 62.100 0.077 0.000 1.144 127 T CB -0.159 68.815 68.868 0.176 0.000 0.866 127 T HN 0.452 nan 8.240 nan 0.000 0.434 128 Q N 0.649 120.480 119.800 0.051 0.000 2.084 128 Q HA -0.080 4.260 4.340 0.000 0.000 0.202 128 Q C 2.290 178.299 176.000 0.015 0.000 0.978 128 Q CA 1.227 57.047 55.803 0.028 0.000 0.844 128 Q CB -0.139 28.612 28.738 0.022 0.000 0.898 128 Q HN 0.461 nan 8.270 nan 0.000 0.426 129 K N -0.521 119.894 120.400 0.025 0.000 2.296 129 K HA -0.005 4.315 4.320 0.000 0.000 0.200 129 K C 1.699 178.356 176.600 0.094 0.000 1.048 129 K CA 1.105 57.418 56.287 0.044 0.000 0.966 129 K CB 0.301 32.824 32.500 0.038 0.000 0.754 129 K HN 0.099 nan 8.250 nan 0.000 0.466 130 T N 0.626 115.231 114.554 0.085 0.000 3.040 130 T HA 0.056 4.406 4.350 0.000 0.000 0.252 130 T C 1.312 176.065 174.700 0.089 0.000 1.064 130 T CA 0.122 62.306 62.100 0.140 0.000 1.110 130 T CB 0.212 69.130 68.868 0.084 0.000 0.921 130 T HN 0.115 nan 8.240 nan 0.000 0.480 131 K N 1.573 121.983 120.400 0.017 0.000 2.023 131 K HA -0.320 4.000 4.320 0.000 0.000 0.227 131 K C 2.183 178.729 176.600 -0.090 0.000 1.054 131 K CA 2.225 58.493 56.287 -0.032 0.000 0.977 131 K CB -0.347 32.118 32.500 -0.057 0.000 0.733 131 K HN 0.440 nan 8.250 nan 0.000 0.451 132 E N 0.255 120.342 120.200 -0.189 0.000 2.136 132 E HA -0.293 4.057 4.350 0.000 0.000 0.208 132 E C 1.861 178.268 176.600 -0.322 0.000 1.035 132 E CA 2.074 58.286 56.400 -0.313 0.000 0.838 132 E CB -0.111 29.309 29.700 -0.465 0.000 0.748 132 E HN 0.507 nan 8.360 nan 0.000 0.459 133 H N -0.432 118.627 119.070 -0.017 0.000 2.436 133 H HA 0.037 4.593 4.556 0.000 0.000 0.294 133 H C 2.082 177.409 175.328 -0.002 0.000 1.048 133 H CA 1.089 57.133 56.048 -0.007 0.000 1.353 133 H CB 0.071 29.831 29.762 -0.002 0.000 1.414 133 H HN 0.163 nan 8.280 nan 0.000 0.536 134 L N 0.234 121.503 121.223 0.076 0.000 2.109 134 L HA -0.078 4.262 4.340 0.000 0.000 0.207 134 L C 2.170 179.057 176.870 0.028 0.000 1.086 134 L CA 0.784 55.654 54.840 0.051 0.000 0.760 134 L CB -0.219 41.863 42.059 0.038 0.000 0.910 134 L HN 0.371 nan 8.230 nan 0.000 0.437 135 I N -1.518 119.052 120.570 -0.001 0.000 2.761 135 I HA -0.146 4.024 4.170 0.000 0.000 0.261 135 I C 2.262 178.383 176.117 0.007 0.000 1.198 135 I CA 1.365 62.668 61.300 0.005 0.000 1.482 135 I CB -0.256 37.725 38.000 -0.031 0.000 1.100 135 I HN -0.064 nan 8.210 nan 0.000 0.445 136 K N 1.053 121.454 120.400 0.002 0.000 2.097 136 K HA -0.048 4.272 4.320 0.000 0.000 0.205 136 K C 1.734 178.351 176.600 0.029 0.000 1.050 136 K CA 1.894 58.189 56.287 0.014 0.000 0.938 136 K CB -0.334 32.184 32.500 0.031 0.000 0.718 136 K HN 0.655 nan 8.250 nan 0.000 0.442 137 T N -2.169 112.407 114.554 0.037 0.000 3.092 137 T HA 0.217 4.567 4.350 0.000 0.000 0.258 137 T C -0.340 174.378 174.700 0.031 0.000 1.031 137 T CA -0.553 61.568 62.100 0.035 0.000 0.925 137 T CB 0.118 69.011 68.868 0.043 0.000 1.036 137 T HN 0.006 nan 8.240 nan 0.000 0.544 138 K N 1.353 121.771 120.400 0.031 0.000 3.257 138 K HA -0.108 4.212 4.320 0.000 0.000 0.270 138 K C 0.717 177.335 176.600 0.030 0.000 0.984 138 K CA 0.653 56.958 56.287 0.030 0.000 0.739 138 K CB -2.031 30.483 32.500 0.024 0.000 1.351 138 K HN 0.717 nan 8.250 nan 0.000 0.463 139 G N 0.402 109.222 108.800 0.034 0.000 2.510 139 G HA2 0.415 4.375 3.960 0.000 0.000 0.280 139 G HA3 0.415 4.375 3.960 0.000 0.000 0.280 139 G C -0.338 174.583 174.900 0.035 0.000 1.386 139 G CA -0.283 44.840 45.100 0.037 0.000 1.047 139 G HN 0.192 nan 8.290 nan 0.000 0.527 140 E N -1.662 118.561 120.200 0.039 0.000 2.299 140 E HA 0.682 5.032 4.350 0.000 0.000 0.265 140 E C -0.723 175.894 176.600 0.029 0.000 0.911 140 E CA -0.482 55.941 56.400 0.039 0.000 0.789 140 E CB 2.437 32.176 29.700 0.065 0.000 1.246 140 E HN 0.288 nan 8.360 nan 0.000 0.427 141 I N 1.372 121.960 120.570 0.030 0.000 2.534 141 I HA 0.369 4.539 4.170 0.000 0.000 0.288 141 I C -1.245 174.897 176.117 0.042 0.000 1.077 141 I CA -0.948 60.370 61.300 0.029 0.000 1.051 141 I CB 1.897 39.910 38.000 0.022 0.000 1.234 141 I HN 0.116 nan 8.210 nan 0.000 0.425 142 V N 5.864 125.810 119.914 0.054 0.000 2.407 142 V HA 0.431 4.551 4.120 0.000 0.000 0.291 142 V C -0.332 175.802 176.094 0.068 0.000 1.018 142 V CA -0.776 61.565 62.300 0.069 0.000 0.842 142 V CB 1.719 33.601 31.823 0.098 0.000 0.996 142 V HN 0.621 nan 8.190 nan 0.000 0.426 143 N N 2.724 121.465 118.700 0.068 0.000 2.466 143 N HA 0.597 5.337 4.740 0.000 0.000 0.294 143 N C -0.739 174.810 175.510 0.066 0.000 1.129 143 N CA -0.407 52.687 53.050 0.074 0.000 0.931 143 N CB 2.416 40.959 38.487 0.093 0.000 1.193 143 N HN 0.375 nan 8.380 nan 0.000 0.500 144 V N 0.921 120.872 119.914 0.063 0.000 2.334 144 V HA 0.297 4.417 4.120 0.000 0.000 0.281 144 V C 0.723 176.841 176.094 0.041 0.000 1.016 144 V CA -0.346 61.984 62.300 0.051 0.000 0.832 144 V CB 0.930 32.786 31.823 0.055 0.000 0.999 144 V HN 0.695 nan 8.190 nan 0.000 0.439 145 S N 3.507 119.219 115.700 0.019 0.000 3.006 145 S HA 0.774 5.244 4.470 0.000 0.000 0.225 145 S C 0.137 174.707 174.600 -0.049 0.000 1.097 145 S CA 0.251 58.443 58.200 -0.014 0.000 1.260 145 S CB 1.478 64.671 63.200 -0.012 0.000 1.085 145 S HN 0.884 nan 8.310 nan 0.000 0.568 146 S N -1.081 114.567 115.700 -0.087 0.000 2.586 146 S HA 0.246 4.716 4.470 0.000 0.000 0.277 146 S C 0.361 174.891 174.600 -0.118 0.000 1.131 146 S CA -0.179 57.954 58.200 -0.112 0.000 0.848 146 S CB 0.276 63.378 63.200 -0.164 0.000 1.091 146 S HN 0.782 nan 8.310 nan 0.000 0.453 147 I N 1.703 122.219 120.570 -0.091 0.000 3.083 147 I HA 0.123 4.293 4.170 0.000 0.000 0.273 147 I C 1.458 177.484 176.117 -0.151 0.000 1.297 147 I CA 0.755 62.020 61.300 -0.058 0.000 1.452 147 I CB -0.338 37.665 38.000 0.005 0.000 1.078 147 I HN 0.384 nan 8.210 nan 0.000 0.484 148 V N 1.855 121.579 119.914 -0.316 0.000 3.078 148 V HA -0.145 3.975 4.120 0.000 0.000 0.265 148 V C 2.790 178.650 176.094 -0.389 0.000 1.122 148 V CA 1.658 63.554 62.300 -0.673 0.000 1.141 148 V CB -0.357 31.231 31.823 -0.391 0.000 0.735 148 V HN 0.672 nan 8.190 nan 0.000 0.498 149 A N -1.108 121.590 122.820 -0.204 0.000 2.067 149 A HA 0.477 4.797 4.320 0.000 0.000 0.217 149 A C 1.225 178.807 177.584 -0.003 0.000 1.156 149 A CA 1.331 53.310 52.037 -0.097 0.000 0.683 149 A CB -0.185 18.765 19.000 -0.084 0.000 0.808 149 A HN 0.897 nan 8.150 nan 0.000 0.455 150 G N -1.996 106.825 108.800 0.035 0.000 2.356 150 G HA2 0.280 4.240 3.960 0.000 0.000 0.288 150 G HA3 0.280 4.240 3.960 0.000 0.000 0.288 150 G C -2.544 172.404 174.900 0.081 0.000 1.302 150 G CA 0.040 45.194 45.100 0.090 0.000 0.887 150 G HN -0.080 nan 8.290 nan 0.000 0.521 151 P HA 0.098 nan 4.420 nan 0.000 0.241 151 P C 0.418 177.753 177.300 0.059 0.000 1.191 151 P CA 0.674 63.807 63.100 0.054 0.000 0.771 151 P CB 0.341 32.062 31.700 0.035 0.000 0.929 152 Q N 0.430 120.281 119.800 0.085 0.000 2.317 152 Q HA 0.520 4.861 4.340 0.000 0.000 0.229 152 Q C 0.266 176.286 176.000 0.033 0.000 0.984 152 Q CA -0.330 55.489 55.803 0.027 0.000 0.911 152 Q CB 0.266 28.991 28.738 -0.023 0.000 1.217 152 Q HN 0.069 nan 8.270 nan 0.000 0.501 153 A N 1.144 123.914 122.820 -0.084 0.000 2.302 153 A HA 0.399 4.719 4.320 0.000 0.000 0.285 153 A C -0.755 176.633 177.584 -0.327 0.000 1.105 153 A CA -0.317 51.669 52.037 -0.086 0.000 0.816 153 A CB 0.419 19.366 19.000 -0.088 0.000 1.067 153 A HN 0.787 nan 8.150 nan 0.000 0.489 154 H N 1.938 120.934 119.070 -0.123 0.000 2.511 154 H HA 0.108 4.664 4.556 0.000 0.000 0.228 154 H C 0.997 176.055 175.328 -0.451 0.000 1.424 154 H CA 0.541 56.417 56.048 -0.286 0.000 1.321 154 H CB 0.648 30.310 29.762 -0.167 0.000 1.720 154 H HN 0.863 nan 8.280 nan 0.000 0.512 155 S N -0.358 115.179 115.700 -0.271 0.000 2.440 155 S HA -0.122 4.348 4.470 0.000 0.000 0.238 155 S C 2.210 176.650 174.600 -0.268 0.000 1.010 155 S CA 1.047 59.114 58.200 -0.221 0.000 0.972 155 S CB -0.124 62.988 63.200 -0.146 0.000 0.774 155 S HN 0.546 nan 8.310 nan 0.000 0.501 156 G N 0.749 109.312 108.800 -0.396 0.000 2.448 156 G HA2 0.049 4.009 3.960 0.000 0.000 0.218 156 G HA3 0.049 4.009 3.960 0.000 0.000 0.218 156 G C 0.471 175.278 174.900 -0.153 0.000 1.135 156 G CA 0.525 45.478 45.100 -0.245 0.000 0.784 156 G HN 0.829 nan 8.290 nan 0.000 0.543 157 Y N -1.950 118.375 120.300 0.042 0.000 2.513 157 Y HA 0.464 5.014 4.550 0.000 0.000 0.341 157 Y C -1.939 173.982 175.900 0.035 0.000 1.075 157 Y CA -3.222 54.898 58.100 0.032 0.000 1.190 157 Y CB 0.536 39.078 38.460 0.138 0.000 1.111 157 Y HN -0.087 nan 8.280 nan 0.000 0.644 158 P HA -0.254 nan 4.420 nan 0.000 0.216 158 P C 0.681 178.083 177.300 0.169 0.000 1.153 158 P CA 1.967 65.016 63.100 -0.085 0.000 0.858 158 P CB 0.220 31.771 31.700 -0.249 0.000 0.789 159 Y N -1.413 119.089 120.300 0.336 0.000 2.242 159 Y HA -0.142 4.409 4.550 0.000 0.000 0.291 159 Y C 2.841 178.998 175.900 0.428 0.000 1.137 159 Y CA 0.197 58.591 58.100 0.490 0.000 1.181 159 Y CB -2.111 36.668 38.460 0.532 0.000 0.989 159 Y HN -0.019 nan 8.280 nan 0.000 0.527 160 Y N 0.692 121.217 120.300 0.374 0.000 2.200 160 Y HA -0.064 4.486 4.550 0.000 0.000 0.290 160 Y C 2.402 178.406 175.900 0.174 0.000 1.137 160 Y CA 0.893 59.129 58.100 0.227 0.000 1.163 160 Y CB -0.677 37.910 38.460 0.212 0.000 0.988 160 Y HN 0.025 nan 8.280 nan 0.000 0.518 161 A N -0.653 122.261 122.820 0.157 0.000 1.877 161 A HA -0.204 4.116 4.320 0.000 0.000 0.216 161 A C 2.345 179.904 177.584 -0.042 0.000 1.186 161 A CA 1.808 53.840 52.037 -0.009 0.000 0.620 161 A CB -1.549 17.530 19.000 0.132 0.000 0.822 161 A HN 0.608 nan 8.150 nan 0.000 0.443 162 C N -0.927 118.438 119.300 0.108 0.000 2.435 162 C HA 0.155 4.615 4.460 0.000 0.000 0.279 162 C C 3.256 178.236 174.990 -0.017 0.000 1.321 162 C CA 0.473 59.579 59.018 0.147 0.000 1.752 162 C CB -1.347 26.607 27.740 0.357 0.000 1.959 162 C HN 0.690 nan 8.230 nan 0.000 0.500 163 A N 0.595 123.222 122.820 -0.321 0.000 1.898 163 A HA -0.172 4.148 4.320 0.000 0.000 0.216 163 A C 2.043 179.332 177.584 -0.492 0.000 1.181 163 A CA 1.745 53.188 52.037 -0.991 0.000 0.620 163 A CB -0.364 18.019 19.000 -1.028 0.000 0.819 163 A HN 0.470 nan 8.150 nan 0.000 0.442 164 K N 0.033 120.223 120.400 -0.351 0.000 2.148 164 K HA 0.120 4.440 4.320 0.000 0.000 0.204 164 K C 2.067 178.580 176.600 -0.145 0.000 1.050 164 K CA 1.217 57.358 56.287 -0.244 0.000 0.942 164 K CB -0.530 31.769 32.500 -0.334 0.000 0.724 164 K HN 0.413 nan 8.250 nan 0.000 0.446 165 A N 0.455 123.195 122.820 -0.134 0.000 1.930 165 A HA -0.057 4.263 4.320 0.000 0.000 0.217 165 A C 2.292 179.837 177.584 -0.066 0.000 1.175 165 A CA 1.862 53.860 52.037 -0.065 0.000 0.627 165 A CB -0.759 18.224 19.000 -0.027 0.000 0.815 165 A HN 0.286 nan 8.150 nan 0.000 0.443 166 A N -0.398 122.316 122.820 -0.176 0.000 1.898 166 A HA 0.007 4.327 4.320 0.000 0.000 0.216 166 A C 2.162 179.728 177.584 -0.030 0.000 1.181 166 A CA 1.299 53.162 52.037 -0.289 0.000 0.620 166 A CB -0.561 17.907 19.000 -0.886 0.000 0.819 166 A HN 0.488 nan 8.150 nan 0.000 0.442 167 L N -0.228 121.028 121.223 0.054 0.000 2.012 167 L HA -0.240 4.100 4.340 0.000 0.000 0.210 167 L C 1.941 178.962 176.870 0.252 0.000 1.073 167 L CA 2.321 57.352 54.840 0.318 0.000 0.748 167 L CB -0.662 41.501 42.059 0.173 0.000 0.891 167 L HN 0.385 nan 8.230 nan 0.000 0.431 168 D N -0.650 119.821 120.400 0.120 0.000 2.123 168 D HA -0.270 4.370 4.640 0.000 0.000 0.196 168 D C 2.069 178.437 176.300 0.113 0.000 0.992 168 D CA 1.297 55.352 54.000 0.092 0.000 0.833 168 D CB -0.107 40.718 40.800 0.042 0.000 0.954 168 D HN 0.323 nan 8.370 nan 0.000 0.455 169 Q N -0.642 119.237 119.800 0.132 0.000 2.230 169 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 169 Q C 1.810 177.930 176.000 0.199 0.000 0.963 169 Q CA 0.863 56.746 55.803 0.133 0.000 0.866 169 Q CB -0.411 28.397 28.738 0.117 0.000 0.931 169 Q HN 0.370 nan 8.270 nan 0.000 0.452 170 Y N -0.090 120.307 120.300 0.163 0.000 2.263 170 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 170 Y C 2.000 177.957 175.900 0.094 0.000 1.130 170 Y CA 1.913 60.117 58.100 0.174 0.000 1.179 170 Y CB -0.343 38.286 38.460 0.281 0.000 0.998 170 Y HN 0.109 nan 8.280 nan 0.000 0.532 171 T N 0.565 115.191 114.554 0.119 0.000 2.708 171 T HA -0.172 4.178 4.350 0.000 0.000 0.266 171 T C 1.983 176.656 174.700 -0.044 0.000 1.037 171 T CA 1.754 63.862 62.100 0.014 0.000 1.146 171 T CB -0.149 68.757 68.868 0.064 0.000 0.865 171 T HN 0.312 nan 8.240 nan 0.000 0.435 172 R N -0.009 120.487 120.500 -0.007 0.000 2.066 172 R HA -0.042 4.298 4.340 0.000 0.000 0.232 172 R C 2.830 179.099 176.300 -0.051 0.000 1.131 172 R CA 1.377 57.465 56.100 -0.020 0.000 0.955 172 R CB -0.786 29.518 30.300 0.006 0.000 0.851 172 R HN 0.382 nan 8.270 nan 0.000 0.432 173 C N 0.063 119.328 119.300 -0.059 0.000 2.436 173 C HA -0.121 4.339 4.460 0.000 0.000 0.277 173 C C 3.055 177.956 174.990 -0.149 0.000 1.241 173 C CA 1.663 60.634 59.018 -0.079 0.000 1.721 173 C CB -1.076 26.638 27.740 -0.043 0.000 2.043 173 C HN 0.660 nan 8.230 nan 0.000 0.472 174 T N 0.096 114.473 114.554 -0.295 0.000 2.867 174 T HA -0.045 4.305 4.350 0.000 0.000 0.268 174 T C 1.843 176.456 174.700 -0.145 0.000 1.057 174 T CA 1.529 63.460 62.100 -0.282 0.000 1.136 174 T CB -0.424 68.159 68.868 -0.475 0.000 0.874 174 T HN 0.521 nan 8.240 nan 0.000 0.466 175 A N 2.019 124.767 122.820 -0.119 0.000 1.877 175 A HA 0.080 4.400 4.320 0.000 0.000 0.216 175 A C 2.371 179.918 177.584 -0.062 0.000 1.186 175 A CA 1.348 53.342 52.037 -0.072 0.000 0.620 175 A CB -0.656 18.309 19.000 -0.059 0.000 0.822 175 A HN 0.481 nan 8.150 nan 0.000 0.443 176 I N 0.123 120.655 120.570 -0.063 0.000 2.546 176 I HA -0.130 4.040 4.170 0.000 0.000 0.255 176 I C 1.995 178.078 176.117 -0.056 0.000 1.163 176 I CA 1.801 63.067 61.300 -0.056 0.000 1.457 176 I CB -1.202 36.771 38.000 -0.046 0.000 1.092 176 I HN 0.401 nan 8.210 nan 0.000 0.434 177 D N 0.846 121.215 120.400 -0.051 0.000 2.120 177 D HA -0.079 4.561 4.640 0.000 0.000 0.202 177 D C 2.237 178.540 176.300 0.005 0.000 0.972 177 D CA 1.000 54.983 54.000 -0.027 0.000 0.837 177 D CB 0.083 40.875 40.800 -0.014 0.000 0.989 177 D HN 0.223 nan 8.370 nan 0.000 0.469 178 L N 0.136 121.370 121.223 0.018 0.000 2.395 178 L HA 0.044 4.384 4.340 0.000 0.000 0.218 178 L C 2.181 179.074 176.870 0.038 0.000 1.130 178 L CA 0.046 54.940 54.840 0.090 0.000 0.826 178 L CB -0.211 41.873 42.059 0.042 0.000 0.941 178 L HN 0.121 nan 8.230 nan 0.000 0.451 179 I N 0.984 121.539 120.570 -0.026 0.000 2.394 179 I HA -0.287 3.883 4.170 0.000 0.000 0.251 179 I C 2.608 178.677 176.117 -0.080 0.000 1.136 179 I CA 1.449 62.726 61.300 -0.039 0.000 1.425 179 I CB -0.296 37.676 38.000 -0.047 0.000 1.079 179 I HN 0.393 nan 8.210 nan 0.000 0.425 180 Q N -1.213 118.484 119.800 -0.172 0.000 2.437 180 Q HA -0.188 4.152 4.340 0.000 0.000 0.210 180 Q C 0.857 176.639 176.000 -0.362 0.000 0.972 180 Q CA 1.712 57.349 55.803 -0.276 0.000 0.903 180 Q CB -0.675 27.849 28.738 -0.357 0.000 0.967 180 Q HN 0.629 nan 8.270 nan 0.000 0.486 181 H N -0.773 118.288 119.070 -0.016 0.000 2.592 181 H HA 0.333 4.889 4.556 0.000 0.000 0.279 181 H C 0.721 176.042 175.328 -0.011 0.000 1.089 181 H CA 0.079 56.118 56.048 -0.015 0.000 1.150 181 H CB 1.329 31.079 29.762 -0.020 0.000 1.575 181 H HN 0.459 nan 8.280 nan 0.000 0.547 182 G N 1.054 109.884 108.800 0.050 0.000 2.157 182 G HA2 -0.280 3.680 3.960 0.000 0.000 0.248 182 G HA3 -0.280 3.680 3.960 0.000 0.000 0.248 182 G C 0.019 174.940 174.900 0.036 0.000 0.979 182 G CA 0.321 45.442 45.100 0.036 0.000 0.650 182 G HN 0.408 nan 8.290 nan 0.000 0.529 183 V N 0.875 120.815 119.914 0.042 0.000 2.398 183 V HA 0.784 4.904 4.120 0.000 0.000 0.286 183 V C 0.470 176.572 176.094 0.014 0.000 1.026 183 V CA -1.146 61.172 62.300 0.031 0.000 0.868 183 V CB 1.028 32.873 31.823 0.037 0.000 0.982 183 V HN 0.327 nan 8.190 nan 0.000 0.443 184 R N 4.542 125.047 120.500 0.010 0.000 2.357 184 R HA 0.675 5.015 4.340 0.000 0.000 0.296 184 R C -1.232 175.068 176.300 -0.001 0.000 1.052 184 R CA -0.541 55.558 56.100 -0.001 0.000 0.988 184 R CB 1.862 32.161 30.300 -0.002 0.000 1.025 184 R HN 0.635 nan 8.270 nan 0.000 0.469 185 V N 3.957 123.864 119.914 -0.012 0.000 2.483 185 V HA 0.388 4.508 4.120 0.000 0.000 0.297 185 V C -0.304 175.787 176.094 -0.005 0.000 1.027 185 V CA -0.792 61.502 62.300 -0.011 0.000 0.855 185 V CB 1.578 33.378 31.823 -0.038 0.000 0.995 185 V HN 0.811 nan 8.190 nan 0.000 0.424 186 N N 1.855 120.564 118.700 0.015 0.000 3.157 186 N HA 0.703 5.443 4.740 0.000 0.000 0.291 186 N C -1.069 174.467 175.510 0.043 0.000 1.515 186 N CA -0.474 52.591 53.050 0.025 0.000 0.807 186 N CB 2.296 40.800 38.487 0.029 0.000 1.672 186 N HN 0.667 nan 8.380 nan 0.000 0.592 187 S N -0.583 115.146 115.700 0.050 0.000 2.588 187 S HA 0.563 5.033 4.470 0.000 0.000 0.269 187 S C -2.029 172.604 174.600 0.054 0.000 1.157 187 S CA -0.596 57.637 58.200 0.055 0.000 0.824 187 S CB 1.298 64.530 63.200 0.054 0.000 1.126 187 S HN 0.277 nan 8.310 nan 0.000 0.464 188 V N 2.124 122.068 119.914 0.049 0.000 2.588 188 V HA 0.786 4.906 4.120 0.000 0.000 0.304 188 V C -0.876 175.229 176.094 0.020 0.000 1.042 188 V CA -0.259 62.065 62.300 0.039 0.000 0.877 188 V CB 2.056 33.905 31.823 0.043 0.000 0.996 188 V HN 0.918 nan 8.190 nan 0.000 0.425 189 S N 8.740 124.445 115.700 0.008 0.000 2.505 189 S HA 0.503 4.973 4.470 0.000 0.000 0.280 189 S C -2.676 171.910 174.600 -0.023 0.000 1.197 189 S CA -0.914 57.279 58.200 -0.012 0.000 1.138 189 S CB 1.112 64.304 63.200 -0.013 0.000 1.010 189 S HN 0.716 nan 8.310 nan 0.000 0.480 190 P HA 0.316 nan 4.420 nan 0.000 0.274 190 P C 0.646 177.909 177.300 -0.062 0.000 1.237 190 P CA -0.167 62.903 63.100 -0.050 0.000 0.793 190 P CB 0.641 32.303 31.700 -0.064 0.000 0.977 191 G N 0.064 108.829 108.800 -0.058 0.000 2.945 191 G HA2 0.531 4.491 3.960 0.000 0.000 0.156 191 G HA3 0.531 4.491 3.960 0.000 0.000 0.156 191 G C -0.728 174.130 174.900 -0.069 0.000 1.375 191 G CA -0.457 44.617 45.100 -0.045 0.000 1.039 191 G HN 0.603 nan 8.290 nan 0.000 0.586 192 A N -0.843 121.954 122.820 -0.038 0.000 2.450 192 A HA 0.513 4.833 4.320 0.000 0.000 0.255 192 A C -0.332 177.191 177.584 -0.102 0.000 1.096 192 A CA -0.045 51.974 52.037 -0.029 0.000 0.778 192 A CB 0.482 19.520 19.000 0.065 0.000 1.031 192 A HN 1.698 nan 8.150 nan 0.000 0.494 193 V N 2.354 122.160 119.914 -0.180 0.000 2.612 193 V HA 0.683 4.803 4.120 0.000 0.000 0.301 193 V C 0.130 175.916 176.094 -0.514 0.000 1.059 193 V CA -0.157 61.987 62.300 -0.260 0.000 0.886 193 V CB 1.350 33.077 31.823 -0.161 0.000 1.007 193 V HN 1.707 nan 8.190 nan 0.000 0.426 194 A N 4.781 127.157 122.820 -0.739 0.000 2.500 194 A HA 0.585 4.905 4.320 0.000 0.000 0.285 194 A C 0.499 177.847 177.584 -0.394 0.000 1.183 194 A CA 1.221 52.608 52.037 -1.083 0.000 0.851 194 A CB -0.282 18.341 19.000 -0.628 0.000 1.091 194 A HN 1.431 nan 8.150 nan 0.000 0.521 195 T N 1.063 115.507 114.554 -0.182 0.000 2.589 195 T HA 0.564 4.914 4.350 0.000 0.000 0.261 195 T C 1.101 175.906 174.700 0.175 0.000 0.936 195 T CA 0.540 62.659 62.100 0.031 0.000 1.202 195 T CB 0.442 69.337 68.868 0.045 0.000 1.576 195 T HN 0.775 nan 8.240 nan 0.000 0.464 196 G N 0.172 109.071 108.800 0.164 0.000 3.233 196 G HA2 0.187 4.147 3.960 0.000 0.000 0.234 196 G HA3 0.187 4.147 3.960 0.000 0.000 0.234 196 G C 0.931 175.929 174.900 0.164 0.000 1.137 196 G CA -0.105 45.083 45.100 0.146 0.000 0.763 196 G HN 0.493 nan 8.290 nan 0.000 0.549 197 F N 1.173 121.170 119.950 0.079 0.000 2.069 197 F HA -0.139 4.388 4.527 0.000 0.000 0.298 197 F C 2.550 178.356 175.800 0.009 0.000 1.113 197 F CA 1.617 59.640 58.000 0.039 0.000 1.214 197 F CB 0.199 39.236 39.000 0.061 0.000 0.978 197 F HN 0.066 nan 8.300 nan 0.000 0.474 198 M N 0.205 119.965 119.600 0.267 0.000 2.175 198 M HA -0.046 4.434 4.480 0.000 0.000 0.264 198 M C 2.572 178.841 176.300 -0.051 0.000 1.063 198 M CA 1.378 56.706 55.300 0.046 0.000 1.119 198 M CB -2.286 30.276 32.600 -0.062 0.000 1.377 198 M HN 0.292 nan 8.290 nan 0.000 0.415 199 G N -0.057 108.742 108.800 -0.002 0.000 2.418 199 G HA2 -0.104 3.856 3.960 0.000 0.000 0.217 199 G HA3 -0.104 3.856 3.960 0.000 0.000 0.217 199 G C 1.633 176.487 174.900 -0.075 0.000 1.158 199 G CA 1.164 46.248 45.100 -0.026 0.000 0.771 199 G HN 0.543 nan 8.290 nan 0.000 0.545 200 A N 0.375 123.126 122.820 -0.116 0.000 2.024 200 A HA 0.062 4.382 4.320 0.000 0.000 0.220 200 A C 2.357 179.818 177.584 -0.205 0.000 1.164 200 A CA 1.586 53.524 52.037 -0.165 0.000 0.643 200 A CB -0.316 18.547 19.000 -0.229 0.000 0.806 200 A HN 0.410 nan 8.150 nan 0.000 0.451 201 M N -1.972 117.483 119.600 -0.241 0.000 2.562 201 M HA 0.109 4.589 4.480 0.000 0.000 0.257 201 M C 1.450 177.672 176.300 -0.130 0.000 1.099 201 M CA 1.023 56.190 55.300 -0.222 0.000 1.099 201 M CB 0.228 32.677 32.600 -0.250 0.000 1.427 201 M HN 0.656 nan 8.290 nan 0.000 0.489 202 G N 0.557 109.296 108.800 -0.102 0.000 2.205 202 G HA2 -0.135 3.825 3.960 0.000 0.000 0.180 202 G HA3 -0.135 3.825 3.960 0.000 0.000 0.180 202 G C -0.046 174.819 174.900 -0.058 0.000 1.004 202 G CA -0.656 44.403 45.100 -0.069 0.000 0.670 202 G HN 0.291 nan 8.290 nan 0.000 0.496 203 L N 1.911 123.095 121.223 -0.065 0.000 2.305 203 L HA 0.404 4.744 4.340 0.000 0.000 0.281 203 L C -1.721 175.124 176.870 -0.043 0.000 1.085 203 L CA -1.812 52.993 54.840 -0.059 0.000 0.813 203 L CB 1.035 43.045 42.059 -0.081 0.000 1.157 203 L HN -0.072 nan 8.230 nan 0.000 0.436 204 P HA -0.002 nan 4.420 nan 0.000 0.269 204 P C 0.534 177.826 177.300 -0.014 0.000 1.215 204 P CA -0.280 62.807 63.100 -0.020 0.000 0.780 204 P CB 0.650 32.339 31.700 -0.018 0.000 0.898 205 E N 0.783 120.984 120.200 0.002 0.000 2.130 205 E HA -0.259 4.091 4.350 0.000 0.000 0.196 205 E C 1.335 177.944 176.600 0.016 0.000 0.998 205 E CA 2.150 58.562 56.400 0.019 0.000 0.806 205 E CB -0.191 29.526 29.700 0.028 0.000 0.738 205 E HN 0.626 nan 8.360 nan 0.000 0.459 206 T N -1.472 113.085 114.554 0.006 0.000 2.746 206 T HA -0.054 4.296 4.350 0.000 0.000 0.267 206 T C 2.003 176.698 174.700 -0.008 0.000 1.039 206 T CA 1.255 63.359 62.100 0.006 0.000 1.142 206 T CB -0.414 68.456 68.868 0.002 0.000 0.866 206 T HN 0.236 nan 8.240 nan 0.000 0.444 207 A N 1.317 124.121 122.820 -0.027 0.000 1.898 207 A HA 0.033 4.353 4.320 0.000 0.000 0.216 207 A C 2.714 180.245 177.584 -0.088 0.000 1.181 207 A CA 1.986 53.992 52.037 -0.052 0.000 0.620 207 A CB -1.285 17.680 19.000 -0.058 0.000 0.819 207 A HN 0.545 nan 8.150 nan 0.000 0.442 208 S N -0.049 115.593 115.700 -0.096 0.000 2.353 208 S HA -0.216 4.254 4.470 0.000 0.000 0.222 208 S C 1.705 176.219 174.600 -0.143 0.000 1.035 208 S CA 1.899 59.982 58.200 -0.194 0.000 1.025 208 S CB -0.555 62.599 63.200 -0.076 0.000 0.902 208 S HN 0.558 nan 8.310 nan 0.000 0.440 209 D N 0.914 121.332 120.400 0.031 0.000 2.149 209 D HA -0.092 4.548 4.640 0.000 0.000 0.198 209 D C 1.965 178.323 176.300 0.097 0.000 0.990 209 D CA 1.057 55.130 54.000 0.121 0.000 0.839 209 D CB -0.331 40.526 40.800 0.095 0.000 0.948 209 D HN 0.500 nan 8.370 nan 0.000 0.460 210 K N 0.380 120.802 120.400 0.038 0.000 2.026 210 K HA -0.101 4.219 4.320 0.000 0.000 0.208 210 K C 2.096 178.736 176.600 0.068 0.000 1.048 210 K CA 0.542 56.858 56.287 0.049 0.000 0.929 210 K CB -0.166 32.338 32.500 0.006 0.000 0.713 210 K HN 0.053 nan 8.250 nan 0.000 0.439 211 L N 0.872 122.079 121.223 -0.027 0.000 1.989 211 L HA -0.239 4.102 4.340 0.000 0.000 0.211 211 L C 1.904 178.833 176.870 0.098 0.000 1.071 211 L CA 1.956 56.774 54.840 -0.038 0.000 0.749 211 L CB -1.013 40.916 42.059 -0.217 0.000 0.890 211 L HN 0.378 nan 8.230 nan 0.000 0.431 212 Y N 0.145 120.508 120.300 0.105 0.000 2.181 212 Y HA -0.234 4.316 4.550 0.000 0.000 0.288 212 Y C 2.909 178.867 175.900 0.095 0.000 1.146 212 Y CA 1.140 59.295 58.100 0.092 0.000 1.164 212 Y CB -0.174 38.327 38.460 0.068 0.000 0.982 212 Y HN 0.286 nan 8.280 nan 0.000 0.515 213 S N 0.171 116.027 115.700 0.260 0.000 2.368 213 S HA -0.195 4.275 4.470 0.000 0.000 0.224 213 S C 1.685 176.383 174.600 0.163 0.000 1.029 213 S CA 1.240 59.546 58.200 0.177 0.000 0.988 213 S CB -0.630 62.657 63.200 0.145 0.000 0.838 213 S HN 0.447 nan 8.310 nan 0.000 0.462 214 F N 3.221 123.209 119.950 0.063 0.000 2.046 214 F HA -0.161 4.366 4.527 0.000 0.000 0.297 214 F C 2.029 177.857 175.800 0.046 0.000 1.123 214 F CA 1.863 59.888 58.000 0.042 0.000 1.199 214 F CB -0.437 38.578 39.000 0.026 0.000 0.972 214 F HN 0.226 nan 8.300 nan 0.000 0.474 215 I N -1.239 119.419 120.570 0.146 0.000 2.454 215 I HA -0.043 4.127 4.170 0.000 0.000 0.254 215 I C 2.245 178.332 176.117 -0.050 0.000 1.156 215 I CA 1.596 62.909 61.300 0.022 0.000 1.433 215 I CB -1.576 36.525 38.000 0.168 0.000 1.082 215 I HN 0.214 nan 8.210 nan 0.000 0.432 216 G N 1.127 109.928 108.800 0.003 0.000 2.572 216 G HA2 -0.144 3.816 3.960 0.000 0.000 0.216 216 G HA3 -0.144 3.816 3.960 0.000 0.000 0.216 216 G C 1.626 176.497 174.900 -0.049 0.000 1.133 216 G CA 0.756 45.851 45.100 -0.009 0.000 0.791 216 G HN 0.606 nan 8.290 nan 0.000 0.538 217 S N -0.528 115.103 115.700 -0.114 0.000 2.524 217 S HA 0.295 4.765 4.470 0.000 0.000 0.215 217 S C 0.807 175.291 174.600 -0.194 0.000 0.986 217 S CA -0.520 57.602 58.200 -0.130 0.000 0.911 217 S CB 0.439 63.567 63.200 -0.120 0.000 0.805 217 S HN 0.080 nan 8.310 nan 0.000 0.501 218 R N 2.451 122.785 120.500 -0.277 0.000 2.265 218 R HA 0.310 4.650 4.340 0.000 0.000 0.328 218 R C 0.829 177.035 176.300 -0.156 0.000 0.969 218 R CA -0.276 55.665 56.100 -0.265 0.000 0.832 218 R CB 1.152 31.198 30.300 -0.423 0.000 1.139 218 R HN 0.558 nan 8.270 nan 0.000 0.457 219 K N 1.801 122.135 120.400 -0.110 0.000 2.283 219 K HA -0.139 4.181 4.320 0.000 0.000 0.202 219 K C 1.100 177.661 176.600 -0.066 0.000 1.048 219 K CA 1.195 57.435 56.287 -0.078 0.000 0.948 219 K CB 0.270 32.735 32.500 -0.058 0.000 0.742 219 K HN 0.458 nan 8.250 nan 0.000 0.458 220 E N 1.032 121.189 120.200 -0.070 0.000 2.427 220 E HA -0.085 4.265 4.350 0.000 0.000 0.196 220 E C 1.185 177.764 176.600 -0.036 0.000 1.028 220 E CA 0.648 57.019 56.400 -0.049 0.000 0.864 220 E CB -0.339 29.329 29.700 -0.054 0.000 0.813 220 E HN 0.407 nan 8.360 nan 0.000 0.514 221 C N 0.567 119.837 119.300 -0.051 0.000 2.587 221 C HA 0.360 4.820 4.460 0.000 0.000 0.287 221 C C 1.326 176.301 174.990 -0.025 0.000 1.374 221 C CA 0.008 59.013 59.018 -0.022 0.000 1.770 221 C CB 0.091 27.810 27.740 -0.036 0.000 2.137 221 C HN 0.292 nan 8.230 nan 0.000 0.550 222 I N 0.697 121.233 120.570 -0.057 0.000 2.583 222 I HA 0.221 4.391 4.170 0.000 0.000 0.276 222 I C -2.051 174.013 176.117 -0.088 0.000 1.089 222 I CA -1.367 59.889 61.300 -0.074 0.000 1.103 222 I CB 1.603 39.544 38.000 -0.097 0.000 1.209 222 I HN -0.003 nan 8.210 nan 0.000 0.484 223 P HA -0.220 nan 4.420 nan 0.000 0.217 223 P C 1.777 179.035 177.300 -0.069 0.000 1.151 223 P CA 1.053 64.117 63.100 -0.061 0.000 0.849 223 P CB 0.425 32.098 31.700 -0.045 0.000 0.787 224 V N -1.387 118.465 119.914 -0.105 0.000 2.867 224 V HA -0.089 4.031 4.120 0.000 0.000 0.260 224 V C 1.641 177.694 176.094 -0.068 0.000 1.099 224 V CA 2.314 64.548 62.300 -0.110 0.000 1.122 224 V CB -1.241 30.459 31.823 -0.204 0.000 0.708 224 V HN 0.457 nan 8.190 nan 0.000 0.490 225 G N -0.516 108.234 108.800 -0.083 0.000 2.195 225 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 225 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 225 G C 0.217 175.161 174.900 0.075 0.000 0.990 225 G CA 0.212 45.316 45.100 0.007 0.000 0.639 225 G HN 1.205 nan 8.290 nan 0.000 0.514 226 H N -1.978 117.073 119.070 -0.031 0.000 3.017 226 H HA 0.618 5.174 4.556 0.000 0.000 0.346 226 H C -0.339 174.972 175.328 -0.028 0.000 1.286 226 H CA -0.284 55.747 56.048 -0.028 0.000 1.120 226 H CB 1.031 30.776 29.762 -0.029 0.000 1.860 226 H HN 0.550 nan 8.280 nan 0.000 0.542 227 C N 1.685 121.020 119.300 0.058 0.000 2.601 227 C HA 0.577 5.037 4.460 0.000 0.000 0.409 227 C C 1.558 176.552 174.990 0.007 0.000 1.293 227 C CA 0.739 59.746 59.018 -0.019 0.000 2.101 227 C CB -0.592 27.150 27.740 0.004 0.000 2.639 227 C HN 0.889 nan 8.230 nan 0.000 0.592 228 G N 4.434 113.188 108.800 -0.077 0.000 2.491 228 G HA2 0.321 4.281 3.960 0.000 0.000 0.238 228 G HA3 0.321 4.281 3.960 0.000 0.000 0.238 228 G C -0.689 174.181 174.900 -0.050 0.000 1.277 228 G CA -0.217 44.860 45.100 -0.037 0.000 0.851 228 G HN 0.884 nan 8.290 nan 0.000 0.573 229 K N 2.820 123.216 120.400 -0.006 0.000 2.203 229 K HA 0.275 4.595 4.320 0.000 0.000 0.251 229 K C -1.738 174.836 176.600 -0.043 0.000 0.944 229 K CA -1.814 54.449 56.287 -0.040 0.000 0.829 229 K CB 2.602 35.089 32.500 -0.021 0.000 1.125 229 K HN 0.095 nan 8.250 nan 0.000 0.430 230 P HA -0.278 nan 4.420 nan 0.000 0.218 230 P C 0.888 178.170 177.300 -0.029 0.000 1.154 230 P CA 1.421 64.500 63.100 -0.035 0.000 0.872 230 P CB 0.290 31.975 31.700 -0.024 0.000 0.790 231 E N -0.380 119.802 120.200 -0.030 0.000 2.118 231 E HA -0.235 4.115 4.350 0.000 0.000 0.195 231 E C 1.864 178.445 176.600 -0.032 0.000 0.992 231 E CA 1.052 57.432 56.400 -0.034 0.000 0.804 231 E CB -0.227 29.452 29.700 -0.034 0.000 0.741 231 E HN 0.354 nan 8.360 nan 0.000 0.458 232 E N -0.266 119.922 120.200 -0.021 0.000 2.153 232 E HA -0.193 4.157 4.350 0.000 0.000 0.194 232 E C 1.767 178.356 176.600 -0.017 0.000 0.988 232 E CA 0.706 57.099 56.400 -0.011 0.000 0.811 232 E CB 0.105 29.814 29.700 0.016 0.000 0.746 232 E HN 0.275 nan 8.360 nan 0.000 0.466 233 I N 0.472 121.029 120.570 -0.021 0.000 2.585 233 I HA -0.049 4.121 4.170 0.000 0.000 0.254 233 I C 2.266 178.374 176.117 -0.015 0.000 1.129 233 I CA 0.492 61.783 61.300 -0.015 0.000 1.455 233 I CB -1.158 36.831 38.000 -0.018 0.000 1.111 233 I HN -0.046 nan 8.210 nan 0.000 0.433 234 A N 0.770 123.572 122.820 -0.031 0.000 1.902 234 A HA -0.246 4.074 4.320 0.000 0.000 0.217 234 A C 2.159 179.689 177.584 -0.091 0.000 1.181 234 A CA 2.142 54.142 52.037 -0.061 0.000 0.623 234 A CB -1.164 17.791 19.000 -0.075 0.000 0.818 234 A HN 0.521 nan 8.150 nan 0.000 0.443 235 N N -0.448 118.215 118.700 -0.063 0.000 2.061 235 N HA -0.198 4.542 4.740 0.000 0.000 0.193 235 N C 1.715 177.232 175.510 0.011 0.000 1.030 235 N CA 1.647 54.670 53.050 -0.045 0.000 0.856 235 N CB -0.367 38.099 38.487 -0.035 0.000 1.023 235 N HN 0.695 nan 8.380 nan 0.000 0.424 236 I N -0.294 120.290 120.570 0.025 0.000 2.546 236 I HA -0.050 4.120 4.170 0.000 0.000 0.255 236 I C 1.628 177.826 176.117 0.135 0.000 1.163 236 I CA 1.109 62.466 61.300 0.096 0.000 1.457 236 I CB -0.096 37.938 38.000 0.056 0.000 1.092 236 I HN 0.121 nan 8.210 nan 0.000 0.434 237 I N 0.083 120.690 120.570 0.060 0.000 2.252 237 I HA -0.199 3.971 4.170 0.000 0.000 0.245 237 I C 2.444 178.598 176.117 0.062 0.000 1.102 237 I CA 1.137 62.480 61.300 0.072 0.000 1.385 237 I CB -0.354 37.680 38.000 0.057 0.000 1.064 237 I HN 0.131 nan 8.210 nan 0.000 0.414 238 V N 0.643 120.505 119.914 -0.087 0.000 2.427 238 V HA -0.288 3.832 4.120 0.000 0.000 0.248 238 V C 2.255 178.441 176.094 0.153 0.000 1.051 238 V CA 1.754 63.931 62.300 -0.205 0.000 1.048 238 V CB -0.710 30.861 31.823 -0.421 0.000 0.666 238 V HN 0.371 nan 8.190 nan 0.000 0.456 239 F N 0.626 120.601 119.950 0.042 0.000 2.102 239 F HA -0.144 4.383 4.527 0.000 0.000 0.298 239 F C 1.976 177.844 175.800 0.113 0.000 1.105 239 F CA 1.649 59.699 58.000 0.083 0.000 1.239 239 F CB -0.278 38.747 39.000 0.042 0.000 0.991 239 F HN 0.033 nan 8.300 nan 0.000 0.474 240 L N -0.173 121.084 121.223 0.056 0.000 2.275 240 L HA -0.093 4.247 4.340 0.000 0.000 0.215 240 L C 2.446 179.325 176.870 0.015 0.000 1.119 240 L CA 0.896 55.716 54.840 -0.033 0.000 0.790 240 L CB -0.852 41.258 42.059 0.086 0.000 0.919 240 L HN 0.272 nan 8.230 nan 0.000 0.443 241 A N -1.788 121.116 122.820 0.140 0.000 2.218 241 A HA -0.061 4.259 4.320 0.000 0.000 0.209 241 A C 0.810 178.608 177.584 0.357 0.000 1.168 241 A CA 0.185 52.377 52.037 0.258 0.000 0.804 241 A CB -0.115 19.130 19.000 0.409 0.000 0.834 241 A HN 0.187 nan 8.150 nan 0.000 0.482 242 D N 0.323 120.862 120.400 0.233 0.000 2.500 242 D HA 0.144 4.784 4.640 0.000 0.000 0.219 242 D C 1.219 177.471 176.300 -0.080 0.000 1.137 242 D CA -0.323 53.733 54.000 0.093 0.000 0.946 242 D CB 0.253 41.078 40.800 0.042 0.000 1.022 242 D HN 0.343 nan 8.370 nan 0.000 0.518 243 R N 3.330 123.809 120.500 -0.036 0.000 2.117 243 R HA -0.254 4.086 4.340 0.000 0.000 0.243 243 R C 1.518 177.771 176.300 -0.078 0.000 1.143 243 R CA 1.661 57.728 56.100 -0.055 0.000 0.968 243 R CB -0.030 30.258 30.300 -0.020 0.000 0.863 243 R HN 0.280 nan 8.270 nan 0.000 0.444 244 N N -0.425 118.220 118.700 -0.091 0.000 2.272 244 N HA -0.162 4.578 4.740 0.000 0.000 0.185 244 N C 1.106 176.574 175.510 -0.070 0.000 1.014 244 N CA 1.233 54.236 53.050 -0.079 0.000 0.870 244 N CB 0.065 38.493 38.487 -0.098 0.000 0.975 244 N HN 0.211 nan 8.380 nan 0.000 0.433 245 L N -0.972 120.181 121.223 -0.117 0.000 2.388 245 L HA 0.246 4.586 4.340 0.000 0.000 0.209 245 L C 1.579 178.317 176.870 -0.220 0.000 1.061 245 L CA 0.961 55.738 54.840 -0.105 0.000 0.834 245 L CB -0.435 41.592 42.059 -0.053 0.000 1.029 245 L HN 0.264 nan 8.230 nan 0.000 0.473 246 S N -2.080 113.366 115.700 -0.425 0.000 2.568 246 S HA 0.025 4.495 4.470 0.000 0.000 0.232 246 S C 1.775 176.307 174.600 -0.112 0.000 0.975 246 S CA 0.279 58.251 58.200 -0.380 0.000 0.949 246 S CB -0.303 62.466 63.200 -0.718 0.000 0.829 246 S HN 0.341 nan 8.310 nan 0.000 0.479 247 S N 1.057 116.725 115.700 -0.052 0.000 2.413 247 S HA -0.281 4.189 4.470 0.000 0.000 0.237 247 S C 1.320 175.989 174.600 0.114 0.000 1.044 247 S CA 1.214 59.428 58.200 0.022 0.000 1.024 247 S CB -0.959 62.260 63.200 0.031 0.000 0.829 247 S HN 0.635 nan 8.310 nan 0.000 0.475 248 Y N 1.586 121.869 120.300 -0.027 0.000 2.466 248 Y HA 0.492 5.042 4.550 0.000 0.000 0.272 248 Y C 0.449 176.350 175.900 0.002 0.000 1.169 248 Y CA -1.512 56.584 58.100 -0.007 0.000 1.285 248 Y CB -0.001 38.462 38.460 0.006 0.000 1.078 248 Y HN 0.258 nan 8.280 nan 0.000 0.523 249 I N 2.514 123.092 120.570 0.013 0.000 2.325 249 I HA 0.164 4.334 4.170 0.000 0.000 0.291 249 I C -0.757 175.322 176.117 -0.063 0.000 1.019 249 I CA -0.205 61.076 61.300 -0.031 0.000 1.302 249 I CB 0.666 38.685 38.000 0.032 0.000 1.401 249 I HN -0.148 nan 8.210 nan 0.000 0.485 250 I N 4.867 125.379 120.570 -0.098 0.000 2.533 250 I HA 0.295 4.465 4.170 0.000 0.000 0.290 250 I C 0.892 176.973 176.117 -0.060 0.000 1.056 250 I CA -0.515 60.737 61.300 -0.081 0.000 1.057 250 I CB 1.355 39.287 38.000 -0.113 0.000 1.240 250 I HN 0.825 nan 8.210 nan 0.000 0.423 251 G N 4.868 113.645 108.800 -0.039 0.000 2.283 251 G HA2 -0.209 3.751 3.960 0.000 0.000 0.280 251 G HA3 -0.209 3.751 3.960 0.000 0.000 0.280 251 G C 0.160 175.053 174.900 -0.012 0.000 1.029 251 G CA 0.080 45.163 45.100 -0.028 0.000 0.840 251 G HN 0.568 nan 8.290 nan 0.000 0.505 252 Q N -0.587 119.211 119.800 -0.002 0.000 2.348 252 Q HA 0.669 5.009 4.340 0.000 0.000 0.271 252 Q C -0.474 175.543 176.000 0.027 0.000 1.067 252 Q CA -0.534 55.276 55.803 0.011 0.000 0.839 252 Q CB 2.079 30.825 28.738 0.013 0.000 1.354 252 Q HN 0.243 nan 8.270 nan 0.000 0.447 253 S N 1.835 117.553 115.700 0.029 0.000 2.667 253 S HA 0.397 4.868 4.470 0.000 0.000 0.304 253 S C -0.636 173.984 174.600 0.033 0.000 1.135 253 S CA -0.685 57.536 58.200 0.034 0.000 1.125 253 S CB -0.079 63.139 63.200 0.029 0.000 0.996 253 S HN 0.512 nan 8.310 nan 0.000 0.474 254 I N 5.560 126.156 120.570 0.044 0.000 2.496 254 I HA 0.453 4.623 4.170 0.000 0.000 0.285 254 I C -0.489 175.642 176.117 0.023 0.000 1.080 254 I CA 0.056 61.379 61.300 0.039 0.000 1.404 254 I CB 0.867 38.902 38.000 0.058 0.000 1.403 254 I HN 0.301 nan 8.210 nan 0.000 0.539 255 V N 7.893 127.815 119.914 0.013 0.000 2.455 255 V HA 0.565 4.685 4.120 0.000 0.000 0.273 255 V C 0.727 176.818 176.094 -0.005 0.000 1.045 255 V CA 0.082 62.384 62.300 0.003 0.000 0.976 255 V CB 0.368 32.193 31.823 0.004 0.000 0.993 255 V HN 0.960 nan 8.190 nan 0.000 0.475 256 A N 4.173 126.986 122.820 -0.012 0.000 2.709 256 A HA 0.638 4.958 4.320 0.000 0.000 0.332 256 A C 0.109 177.672 177.584 -0.035 0.000 1.241 256 A CA -0.510 51.514 52.037 -0.022 0.000 0.782 256 A CB 0.170 19.159 19.000 -0.019 0.000 1.109 256 A HN 0.861 nan 8.150 nan 0.000 0.472 257 D N 0.924 121.302 120.400 -0.037 0.000 2.620 257 D HA 0.229 4.869 4.640 0.000 0.000 0.260 257 D C 0.944 177.205 176.300 -0.065 0.000 1.367 257 D CA 0.363 54.337 54.000 -0.044 0.000 0.805 257 D CB -0.371 40.417 40.800 -0.020 0.000 1.096 257 D HN 1.088 nan 8.370 nan 0.000 0.488 258 G N 0.416 109.166 108.800 -0.083 0.000 2.212 258 G HA2 -0.118 3.842 3.960 0.000 0.000 0.267 258 G HA3 -0.118 3.842 3.960 0.000 0.000 0.267 258 G C 1.240 176.091 174.900 -0.082 0.000 1.002 258 G CA 0.731 45.761 45.100 -0.117 0.000 0.729 258 G HN 1.491 nan 8.290 nan 0.000 0.517 259 G N -2.067 106.703 108.800 -0.050 0.000 2.157 259 G HA2 -0.135 3.825 3.960 0.000 0.000 0.239 259 G HA3 -0.135 3.825 3.960 0.000 0.000 0.239 259 G C 1.401 176.288 174.900 -0.021 0.000 0.982 259 G CA 1.187 46.267 45.100 -0.033 0.000 0.650 259 G HN 1.437 nan 8.290 nan 0.000 0.527 260 S N 0.343 116.032 115.700 -0.018 0.000 2.365 260 S HA -0.166 4.304 4.470 0.000 0.000 0.225 260 S C 2.587 177.198 174.600 0.018 0.000 1.039 260 S CA 2.628 60.829 58.200 0.001 0.000 1.033 260 S CB -0.503 62.707 63.200 0.016 0.000 0.887 260 S HN 1.347 nan 8.310 nan 0.000 0.447 261 T N 0.449 115.017 114.554 0.024 0.000 3.113 261 T HA 0.148 4.498 4.350 0.000 0.000 0.263 261 T C 1.234 175.946 174.700 0.020 0.000 1.143 261 T CA 0.508 62.628 62.100 0.033 0.000 1.090 261 T CB -0.479 68.413 68.868 0.040 0.000 0.922 261 T HN 0.304 nan 8.240 nan 0.000 0.521 262 L N 0.909 122.137 121.223 0.009 0.000 2.591 262 L HA 0.311 4.651 4.340 0.000 0.000 0.228 262 L C -0.109 176.763 176.870 0.003 0.000 1.133 262 L CA -0.245 54.598 54.840 0.005 0.000 0.880 262 L CB 0.140 42.198 42.059 -0.002 0.000 1.033 262 L HN 0.172 nan 8.230 nan 0.000 0.450 263 V N 0.396 120.313 119.914 0.005 0.000 2.448 263 V HA 0.341 4.461 4.120 0.000 0.000 0.295 263 V C 0.226 176.325 176.094 0.008 0.000 1.025 263 V CA -0.464 61.838 62.300 0.003 0.000 0.859 263 V CB 1.938 33.759 31.823 -0.003 0.000 0.988 263 V HN 0.121 nan 8.190 nan 0.000 0.431 264 M N 2.367 121.973 119.600 0.010 0.000 2.288 264 M HA 0.349 4.829 4.480 0.000 0.000 0.334 264 M C 1.587 177.899 176.300 0.020 0.000 1.150 264 M CA 0.045 55.353 55.300 0.013 0.000 1.118 264 M CB 1.281 33.891 32.600 0.016 0.000 1.501 264 M HN 0.817 nan 8.290 nan 0.000 0.462 265 G N 1.030 109.844 108.800 0.022 0.000 2.432 265 G HA2 -0.186 3.774 3.960 0.000 0.000 0.219 265 G HA3 -0.186 3.774 3.960 0.000 0.000 0.219 265 G C 1.300 176.250 174.900 0.083 0.000 1.135 265 G CA 0.514 45.637 45.100 0.039 0.000 0.767 265 G HN 0.761 nan 8.290 nan 0.000 0.550 266 M N 0.003 119.649 119.600 0.077 0.000 2.296 266 M HA -0.011 4.469 4.480 0.000 0.000 0.265 266 M C 2.394 178.770 176.300 0.127 0.000 1.064 266 M CA 1.125 56.491 55.300 0.111 0.000 1.109 266 M CB -0.019 32.613 32.600 0.053 0.000 1.396 266 M HN 0.239 nan 8.290 nan 0.000 0.430 267 Q N -0.633 119.209 119.800 0.070 0.000 2.472 267 Q HA -0.074 4.267 4.340 0.000 0.000 0.208 267 Q C 1.590 177.604 176.000 0.022 0.000 0.958 267 Q CA 1.544 57.374 55.803 0.046 0.000 0.932 267 Q CB -0.081 28.670 28.738 0.021 0.000 1.007 267 Q HN 0.653 nan 8.270 nan 0.000 0.508 268 T N -2.932 111.619 114.554 -0.004 0.000 3.113 268 T HA -0.081 4.269 4.350 0.000 0.000 0.263 268 T C 0.111 174.653 174.700 -0.262 0.000 1.143 268 T CA 0.453 62.468 62.100 -0.141 0.000 1.090 268 T CB -0.115 68.625 68.868 -0.212 0.000 0.922 268 T HN 0.195 nan 8.240 nan 0.000 0.521 269 H N 2.098 121.171 119.070 0.006 0.000 2.511 269 H HA 0.529 5.085 4.556 0.000 0.000 0.328 269 H C -0.630 174.700 175.328 0.003 0.000 1.044 269 H CA -1.193 54.859 56.048 0.005 0.000 1.212 269 H CB 1.002 30.768 29.762 0.005 0.000 1.428 269 H HN 0.481 nan 8.280 nan 0.000 0.483 270 D N 2.060 122.518 120.400 0.096 0.000 2.283 270 D HA 0.042 4.683 4.640 0.000 0.000 0.248 270 D C 1.232 177.567 176.300 0.059 0.000 1.072 270 D CA -0.743 53.291 54.000 0.058 0.000 0.929 270 D CB 1.284 42.102 40.800 0.029 0.000 1.182 270 D HN 0.313 nan 8.370 nan 0.000 0.433 271 L N 1.599 122.845 121.223 0.039 0.000 1.991 271 L HA -0.246 4.094 4.340 0.000 0.000 0.221 271 L C 1.946 178.831 176.870 0.025 0.000 1.079 271 L CA 2.021 56.878 54.840 0.028 0.000 0.778 271 L CB -0.659 41.410 42.059 0.018 0.000 0.893 271 L HN 0.623 nan 8.230 nan 0.000 0.437 272 M N -1.046 118.567 119.600 0.022 0.000 2.144 272 M HA -0.189 4.291 4.480 0.000 0.000 0.260 272 M C 2.364 178.678 176.300 0.024 0.000 1.067 272 M CA 1.835 57.147 55.300 0.019 0.000 1.095 272 M CB -1.611 30.998 32.600 0.015 0.000 1.365 272 M HN 0.350 nan 8.290 nan 0.000 0.406 273 S N 0.222 115.942 115.700 0.035 0.000 2.368 273 S HA -0.076 4.394 4.470 0.000 0.000 0.225 273 S C 2.153 176.779 174.600 0.043 0.000 1.030 273 S CA 1.208 59.435 58.200 0.044 0.000 0.999 273 S CB -0.363 62.876 63.200 0.065 0.000 0.844 273 S HN 0.311 nan 8.310 nan 0.000 0.459 274 V N 2.190 122.128 119.914 0.040 0.000 2.358 274 V HA -0.074 4.046 4.120 0.000 0.000 0.246 274 V C 1.977 178.075 176.094 0.006 0.000 1.047 274 V CA 1.292 63.602 62.300 0.016 0.000 1.035 274 V CB -0.750 31.073 31.823 0.001 0.000 0.658 274 V HN 0.448 nan 8.190 nan 0.000 0.452 275 L N -0.156 121.073 121.223 0.009 0.000 2.549 275 L HA -0.017 4.323 4.340 0.000 0.000 0.229 275 L C 0.875 177.749 176.870 0.006 0.000 1.158 275 L CA 0.359 55.202 54.840 0.005 0.000 0.842 275 L CB -0.461 41.601 42.059 0.006 0.000 0.952 275 L HN 0.318 nan 8.230 nan 0.000 0.452 276 S N 0.000 115.706 115.700 0.010 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.206 58.200 0.010 0.000 1.107 276 S CB 0.000 63.208 63.200 0.013 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517