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 3onq_1_D DATA FIRST_RESID 18 DATA SEQUENCE DTTIERLAFE CLLTNXTDDR VVSLXNILGW QGDFNCFAIG GVPSASLAST DATA SEQUENCE SLAIRKAVRD LGGHXVVIGT YGTFLLALAC QXGAVTPEVT CTAVXPAFSE DATA SEQUENCE DEPLYLSPVR SGVAGASHAL RETXFSLQAA PALSTPSRPL RADELLPERA DATA SEQUENCE LLGDDYAREE LYRNVYQVLR GENPDDPTYL TVSTFLKYGS SLENTAKELN DATA SEQUENCE VHPNTVRYRL KRAAETTGWD ATDPRDAYVL TTALAIGRXR DR 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.320 176.300 0.033 0.000 2.045 18 D CA 0.000 54.020 54.000 0.034 0.000 0.868 18 D CB 0.000 40.817 40.800 0.028 0.000 0.688 19 T N 0.126 114.693 114.554 0.022 0.000 2.708 19 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 19 T C 1.798 176.507 174.700 0.015 0.000 1.037 19 T CA 2.284 64.393 62.100 0.015 0.000 1.146 19 T CB -0.487 68.383 68.868 0.004 0.000 0.865 19 T HN 0.246 nan 8.240 nan 0.000 0.435 20 T N 1.578 116.141 114.554 0.015 0.000 2.708 20 T HA -0.041 4.309 4.350 -0.000 0.000 0.266 20 T C 1.969 176.683 174.700 0.024 0.000 1.037 20 T CA 1.001 63.110 62.100 0.016 0.000 1.146 20 T CB -0.562 68.314 68.868 0.014 0.000 0.865 20 T HN 0.344 nan 8.240 nan 0.000 0.435 21 I N 0.765 121.351 120.570 0.027 0.000 2.286 21 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 21 I C 2.666 178.804 176.117 0.034 0.000 1.115 21 I CA 1.773 63.091 61.300 0.029 0.000 1.392 21 I CB -0.488 37.530 38.000 0.030 0.000 1.065 21 I HN 0.504 nan 8.210 nan 0.000 0.418 22 E N 1.461 121.685 120.200 0.041 0.000 2.047 22 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 22 E C 2.346 178.985 176.600 0.066 0.000 0.987 22 E CA 1.168 57.598 56.400 0.050 0.000 0.799 22 E CB 0.068 29.803 29.700 0.058 0.000 0.752 22 E HN 0.363 nan 8.360 nan 0.000 0.449 23 R N 0.040 120.570 120.500 0.049 0.000 2.096 23 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 23 R C 2.467 178.842 176.300 0.125 0.000 1.127 23 R CA 1.149 57.287 56.100 0.062 0.000 0.968 23 R CB -0.304 30.005 30.300 0.015 0.000 0.861 23 R HN 0.228 nan 8.270 nan 0.000 0.440 24 L N 0.349 121.620 121.223 0.079 0.000 2.072 24 L HA 0.006 4.346 4.340 -0.000 0.000 0.205 24 L C 2.144 179.050 176.870 0.060 0.000 1.079 24 L CA 1.923 56.803 54.840 0.067 0.000 0.752 24 L CB -0.711 41.371 42.059 0.039 0.000 0.906 24 L HN 0.119 nan 8.230 nan 0.000 0.436 25 A N -0.609 122.235 122.820 0.040 0.000 1.883 25 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 25 A C 2.318 179.905 177.584 0.005 0.000 1.186 25 A CA 2.037 54.069 52.037 -0.008 0.000 0.624 25 A CB -1.333 17.631 19.000 -0.060 0.000 0.822 25 A HN 0.589 nan 8.150 nan 0.000 0.444 26 F N 0.807 120.714 119.950 -0.072 0.000 2.069 26 F HA -0.217 4.310 4.527 -0.000 0.000 0.298 26 F C 2.355 178.136 175.800 -0.031 0.000 1.113 26 F CA 2.311 60.277 58.000 -0.057 0.000 1.214 26 F CB -0.088 38.897 39.000 -0.026 0.000 0.978 26 F HN 0.206 nan 8.300 nan 0.000 0.474 27 E N 0.145 120.452 120.200 0.178 0.000 2.058 27 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 27 E C 2.498 179.056 176.600 -0.068 0.000 0.997 27 E CA 1.560 57.998 56.400 0.063 0.000 0.801 27 E CB -1.179 28.593 29.700 0.121 0.000 0.746 27 E HN 0.502 nan 8.360 nan 0.000 0.450 28 C N 0.636 119.907 119.300 -0.048 0.000 2.413 28 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 28 C C 2.913 177.836 174.990 -0.112 0.000 1.228 28 C CA 0.560 59.542 59.018 -0.060 0.000 1.731 28 C CB -1.255 26.461 27.740 -0.041 0.000 2.042 28 C HN 0.373 nan 8.230 nan 0.000 0.468 29 L N -0.056 121.065 121.223 -0.170 0.000 2.017 29 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 29 L C 2.520 179.238 176.870 -0.254 0.000 1.073 29 L CA 1.104 55.824 54.840 -0.200 0.000 0.745 29 L CB -0.736 41.178 42.059 -0.242 0.000 0.894 29 L HN 0.294 nan 8.230 nan 0.000 0.432 30 L N 0.000 120.975 121.223 -0.414 0.000 2.191 30 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 30 L C 2.409 179.131 176.870 -0.246 0.000 1.103 30 L CA 2.072 56.656 54.840 -0.427 0.000 0.769 30 L CB -0.564 41.134 42.059 -0.602 0.000 0.908 30 L HN 0.416 nan 8.230 nan 0.000 0.438 31 T N -3.223 111.235 114.554 -0.158 0.000 3.188 31 T HA 0.192 4.542 4.350 -0.000 0.000 0.250 31 T C 0.773 175.442 174.700 -0.052 0.000 1.077 31 T CA -0.091 61.961 62.100 -0.080 0.000 0.967 31 T CB -0.559 68.286 68.868 -0.037 0.000 1.006 31 T HN 0.435 nan 8.240 nan 0.000 0.552 35 D N 1.158 121.558 120.400 0.000 0.000 2.384 35 D HA 0.327 4.967 4.640 -0.000 0.000 0.244 35 D C 0.936 177.240 176.300 0.007 0.000 1.251 35 D CA -0.333 53.668 54.000 0.003 0.000 0.961 35 D CB 0.456 41.256 40.800 0.001 0.000 1.116 35 D HN -0.060 nan 8.370 nan 0.000 0.484 36 D N -1.139 119.266 120.400 0.009 0.000 2.190 36 D HA -0.162 4.478 4.640 -0.000 0.000 0.200 36 D C 1.938 178.246 176.300 0.014 0.000 0.992 36 D CA 1.252 55.260 54.000 0.014 0.000 0.854 36 D CB 0.124 40.932 40.800 0.013 0.000 0.936 36 D HN 0.330 nan 8.370 nan 0.000 0.462 37 R N -0.362 120.144 120.500 0.010 0.000 2.105 37 R HA -0.098 4.242 4.340 -0.000 0.000 0.239 37 R C 2.180 178.484 176.300 0.008 0.000 1.135 37 R CA 0.859 56.965 56.100 0.009 0.000 0.967 37 R CB -0.288 30.016 30.300 0.006 0.000 0.861 37 R HN 0.156 nan 8.270 nan 0.000 0.442 38 V N 0.234 120.150 119.914 0.004 0.000 2.379 38 V HA -0.171 3.949 4.120 -0.000 0.000 0.245 38 V C 2.306 178.404 176.094 0.006 0.000 1.044 38 V CA 1.357 63.655 62.300 -0.005 0.000 1.036 38 V CB -0.286 31.529 31.823 -0.013 0.000 0.664 38 V HN 0.103 nan 8.190 nan 0.000 0.453 39 V N 0.177 120.105 119.914 0.024 0.000 2.324 39 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 39 V C 2.723 178.849 176.094 0.053 0.000 1.060 39 V CA 2.520 64.852 62.300 0.053 0.000 1.042 39 V CB -0.800 31.054 31.823 0.052 0.000 0.650 39 V HN 0.649 nan 8.190 nan 0.000 0.450 40 S N -1.129 114.592 115.700 0.035 0.000 2.368 40 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 40 S C 1.105 175.722 174.600 0.029 0.000 1.029 40 S CA 0.657 58.877 58.200 0.034 0.000 0.988 40 S CB -0.352 62.863 63.200 0.026 0.000 0.838 40 S HN 0.395 nan 8.310 nan 0.000 0.462 44 I N 2.013 122.612 120.570 0.049 0.000 2.264 44 I HA -0.153 4.016 4.170 -0.000 0.000 0.248 44 I C 1.683 177.832 176.117 0.054 0.000 1.111 44 I CA 1.220 62.546 61.300 0.043 0.000 1.382 44 I CB -0.125 37.897 38.000 0.036 0.000 1.060 44 I HN 0.082 nan 8.210 nan 0.000 0.418 45 L N 0.205 121.477 121.223 0.081 0.000 2.465 45 L HA 0.023 4.363 4.340 -0.000 0.000 0.224 45 L C 1.589 178.493 176.870 0.056 0.000 1.145 45 L CA 0.845 55.764 54.840 0.132 0.000 0.834 45 L CB -0.431 41.758 42.059 0.217 0.000 0.944 45 L HN 0.546 nan 8.230 nan 0.000 0.451 46 G N -1.838 106.943 108.800 -0.032 0.000 2.163 46 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.213 46 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.213 46 G C -0.419 174.140 174.900 -0.570 0.000 0.991 46 G CA -0.663 44.278 45.100 -0.265 0.000 0.653 46 G HN 0.230 nan 8.290 nan 0.000 0.518 47 W N 2.287 123.272 121.300 -0.525 0.000 2.433 47 W HA 0.669 5.329 4.660 -0.000 0.000 0.331 47 W C 0.638 177.077 176.519 -0.134 0.000 1.110 47 W CA -0.440 56.573 57.345 -0.553 0.000 1.450 47 W CB 0.422 29.382 29.460 -0.834 0.000 1.348 47 W HN 0.184 nan 8.180 nan 0.000 0.415 48 Q N 2.036 121.934 119.800 0.163 0.000 2.245 48 Q HA 0.599 4.938 4.340 -0.000 0.000 0.256 48 Q C 0.976 177.178 176.000 0.337 0.000 0.942 48 Q CA 0.003 55.940 55.803 0.223 0.000 0.896 48 Q CB 1.888 30.690 28.738 0.107 0.000 1.272 48 Q HN 0.673 nan 8.270 nan 0.000 0.442 49 G N 2.387 111.326 108.800 0.233 0.000 2.594 49 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.297 49 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.297 49 G C -0.259 174.674 174.900 0.056 0.000 1.273 49 G CA 0.354 45.534 45.100 0.134 0.000 0.974 49 G HN 0.758 nan 8.290 nan 0.000 0.552 50 D N 1.224 121.617 120.400 -0.012 0.000 2.896 50 D HA 0.484 5.123 4.640 -0.000 0.000 0.240 50 D C 1.047 177.275 176.300 -0.119 0.000 1.193 50 D CA -0.307 53.601 54.000 -0.153 0.000 0.983 50 D CB -1.039 39.711 40.800 -0.084 0.000 1.074 50 D HN 0.509 nan 8.370 nan 0.000 0.496 51 F N -0.322 119.690 119.950 0.104 0.000 2.539 51 F HA 0.325 4.852 4.527 -0.000 0.000 0.340 51 F C 0.525 176.404 175.800 0.132 0.000 1.185 51 F CA -0.876 57.197 58.000 0.122 0.000 1.333 51 F CB 0.235 39.346 39.000 0.186 0.000 1.152 51 F HN -0.125 nan 8.300 nan 0.000 0.602 52 N N 1.202 120.121 118.700 0.365 0.000 2.473 52 N HA 0.552 5.291 4.740 -0.000 0.000 0.291 52 N C -0.810 174.959 175.510 0.432 0.000 1.083 52 N CA -0.296 52.936 53.050 0.303 0.000 0.951 52 N CB 1.594 40.198 38.487 0.195 0.000 1.164 52 N HN 0.983 nan 8.380 nan 0.000 0.480 53 C N -0.212 119.327 119.300 0.398 0.000 3.318 53 C HA 0.922 5.382 4.460 -0.000 0.000 0.322 53 C C -1.227 173.956 174.990 0.322 0.000 1.398 53 C CA -1.258 57.980 59.018 0.366 0.000 1.339 53 C CB 0.486 28.537 27.740 0.519 0.000 1.668 53 C HN 0.725 nan 8.230 nan 0.000 0.462 54 F N -1.014 119.030 119.950 0.156 0.000 2.713 54 F HA 0.934 5.461 4.527 -0.000 0.000 0.311 54 F C -0.532 175.317 175.800 0.082 0.000 1.141 54 F CA -0.453 57.588 58.000 0.069 0.000 0.939 54 F CB 0.921 39.934 39.000 0.021 0.000 1.325 54 F HN 1.161 nan 8.300 nan 0.000 0.453 55 A N 1.615 124.564 122.820 0.215 0.000 2.384 55 A HA 0.932 5.252 4.320 -0.000 0.000 0.312 55 A C -1.343 176.355 177.584 0.191 0.000 1.113 55 A CA -0.965 51.147 52.037 0.125 0.000 0.779 55 A CB 1.398 20.461 19.000 0.106 0.000 1.307 55 A HN 0.796 nan 8.150 nan 0.000 0.436 56 I N 0.415 121.073 120.570 0.147 0.000 2.686 56 I HA 0.653 4.822 4.170 -0.000 0.000 0.295 56 I C 0.258 176.404 176.117 0.048 0.000 1.114 56 I CA -0.576 60.769 61.300 0.075 0.000 1.038 56 I CB 2.625 40.692 38.000 0.111 0.000 1.238 56 I HN 0.823 nan 8.210 nan 0.000 0.420 57 G N 2.452 111.192 108.800 -0.100 0.000 2.696 57 G HA2 0.844 4.804 3.960 -0.000 0.000 0.295 57 G HA3 0.844 4.804 3.960 -0.000 0.000 0.295 57 G C -0.988 173.721 174.900 -0.318 0.000 1.398 57 G CA -0.564 44.493 45.100 -0.072 0.000 0.920 57 G HN 0.999 nan 8.290 nan 0.000 0.492 58 G N -1.577 107.216 108.800 -0.012 0.000 2.325 58 G HA2 0.547 4.507 3.960 -0.000 0.000 0.295 58 G HA3 0.547 4.507 3.960 -0.000 0.000 0.295 58 G C -1.731 173.562 174.900 0.654 0.000 1.274 58 G CA -0.189 44.999 45.100 0.147 0.000 0.857 58 G HN 1.168 nan 8.290 nan 0.000 0.499 59 V N 1.868 122.143 119.914 0.600 0.000 2.481 59 V HA 0.483 4.603 4.120 -0.000 0.000 0.286 59 V C -2.012 174.290 176.094 0.346 0.000 1.042 59 V CA -1.368 61.187 62.300 0.425 0.000 0.928 59 V CB 1.647 33.630 31.823 0.268 0.000 0.986 59 V HN 0.533 nan 8.190 nan 0.000 0.462 60 P HA 0.083 nan 4.420 nan 0.000 0.268 60 P C 0.871 178.176 177.300 0.008 0.000 1.204 60 P CA 0.073 63.158 63.100 -0.024 0.000 0.768 60 P CB 0.688 32.355 31.700 -0.054 0.000 0.842 61 S N 2.838 118.521 115.700 -0.030 0.000 2.382 61 S HA -0.149 4.321 4.470 -0.000 0.000 0.228 61 S C 1.456 176.051 174.600 -0.008 0.000 1.027 61 S CA 1.380 59.585 58.200 0.007 0.000 0.991 61 S CB -0.797 62.404 63.200 0.001 0.000 0.823 61 S HN 0.471 nan 8.310 nan 0.000 0.469 62 A N 0.786 123.586 122.820 -0.034 0.000 1.971 62 A HA 0.631 4.951 4.320 -0.000 0.000 0.200 62 A C 0.929 178.492 177.584 -0.034 0.000 1.658 62 A CA 0.560 52.580 52.037 -0.028 0.000 0.962 62 A CB 0.175 19.157 19.000 -0.030 0.000 1.053 62 A HN 1.034 nan 8.150 nan 0.000 0.533 63 S N -2.005 113.664 115.700 -0.050 0.000 2.565 63 S HA 0.557 5.027 4.470 -0.000 0.000 0.269 63 S C 0.352 174.914 174.600 -0.063 0.000 1.153 63 S CA -0.398 57.773 58.200 -0.048 0.000 0.835 63 S CB 0.439 63.614 63.200 -0.041 0.000 1.122 63 S HN 0.183 nan 8.310 nan 0.000 0.462 64 L N 1.269 122.461 121.223 -0.052 0.000 2.046 64 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 64 L C 3.075 179.906 176.870 -0.065 0.000 1.077 64 L CA 1.889 56.696 54.840 -0.056 0.000 0.747 64 L CB -0.989 41.043 42.059 -0.044 0.000 0.896 64 L HN 0.967 nan 8.230 nan 0.000 0.432 65 A N -0.941 121.846 122.820 -0.055 0.000 1.883 65 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 65 A C 2.546 180.096 177.584 -0.057 0.000 1.186 65 A CA 2.231 54.238 52.037 -0.051 0.000 0.624 65 A CB -0.782 18.194 19.000 -0.041 0.000 0.822 65 A HN 0.366 nan 8.150 nan 0.000 0.444 66 S N -1.224 114.439 115.700 -0.062 0.000 2.368 66 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 66 S C 2.085 176.628 174.600 -0.095 0.000 1.029 66 S CA 2.105 60.265 58.200 -0.067 0.000 0.988 66 S CB -0.580 62.584 63.200 -0.061 0.000 0.838 66 S HN 0.628 nan 8.310 nan 0.000 0.462 67 T N 1.421 115.894 114.554 -0.136 0.000 2.746 67 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 67 T C 2.102 176.707 174.700 -0.158 0.000 1.039 67 T CA 1.573 63.541 62.100 -0.221 0.000 1.142 67 T CB -0.513 68.146 68.868 -0.348 0.000 0.866 67 T HN 0.395 nan 8.240 nan 0.000 0.444 68 S N 1.347 116.986 115.700 -0.102 0.000 2.353 68 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 68 S C 1.948 176.522 174.600 -0.043 0.000 1.035 68 S CA 0.928 59.093 58.200 -0.059 0.000 1.025 68 S CB -0.583 62.586 63.200 -0.052 0.000 0.902 68 S HN 0.281 nan 8.310 nan 0.000 0.440 69 L N 1.985 123.180 121.223 -0.046 0.000 2.012 69 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 69 L C 2.374 179.225 176.870 -0.032 0.000 1.073 69 L CA 2.083 56.903 54.840 -0.034 0.000 0.748 69 L CB -1.112 40.926 42.059 -0.035 0.000 0.891 69 L HN 0.259 nan 8.230 nan 0.000 0.431 70 A N -0.503 122.289 122.820 -0.047 0.000 1.940 70 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 70 A C 2.279 179.854 177.584 -0.015 0.000 1.176 70 A CA 2.165 54.180 52.037 -0.038 0.000 0.631 70 A CB -0.887 18.076 19.000 -0.062 0.000 0.814 70 A HN 0.543 nan 8.150 nan 0.000 0.446 71 I N -1.075 119.486 120.570 -0.014 0.000 2.202 71 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 71 I C 2.777 178.910 176.117 0.027 0.000 1.091 71 I CA 1.214 62.533 61.300 0.032 0.000 1.368 71 I CB -0.321 37.716 38.000 0.062 0.000 1.058 71 I HN 0.276 nan 8.210 nan 0.000 0.410 72 R N 0.623 121.129 120.500 0.010 0.000 2.091 72 R HA -0.221 4.118 4.340 -0.000 0.000 0.238 72 R C 2.323 178.620 176.300 -0.004 0.000 1.136 72 R CA 1.411 57.514 56.100 0.005 0.000 0.959 72 R CB -0.338 29.961 30.300 -0.001 0.000 0.856 72 R HN 0.103 nan 8.270 nan 0.000 0.437 73 K N 0.990 121.386 120.400 -0.005 0.000 2.057 73 K HA -0.046 4.274 4.320 -0.000 0.000 0.206 73 K C 1.856 178.456 176.600 -0.001 0.000 1.050 73 K CA 1.650 57.933 56.287 -0.008 0.000 0.935 73 K CB -0.364 32.130 32.500 -0.010 0.000 0.715 73 K HN 0.147 nan 8.250 nan 0.000 0.439 74 A N 0.026 122.853 122.820 0.012 0.000 1.902 74 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 74 A C 2.321 179.922 177.584 0.028 0.000 1.181 74 A CA 1.861 53.913 52.037 0.026 0.000 0.623 74 A CB -0.720 18.309 19.000 0.047 0.000 0.818 74 A HN 0.125 nan 8.150 nan 0.000 0.443 75 V N -0.269 119.660 119.914 0.024 0.000 2.323 75 V HA -0.212 3.908 4.120 -0.000 0.000 0.244 75 V C 2.610 178.691 176.094 -0.021 0.000 1.041 75 V CA 1.981 64.288 62.300 0.013 0.000 1.025 75 V CB -0.771 31.052 31.823 -0.001 0.000 0.656 75 V HN 0.502 nan 8.190 nan 0.000 0.451 76 R N 0.057 120.537 120.500 -0.033 0.000 2.096 76 R HA -0.203 4.136 4.340 -0.000 0.000 0.240 76 R C 2.056 178.334 176.300 -0.036 0.000 1.139 76 R CA 1.999 58.069 56.100 -0.050 0.000 0.952 76 R CB -0.513 29.760 30.300 -0.045 0.000 0.854 76 R HN 0.523 nan 8.270 nan 0.000 0.436 77 D N 0.379 120.767 120.400 -0.019 0.000 2.263 77 D HA -0.110 4.530 4.640 -0.000 0.000 0.208 77 D C 1.470 177.765 176.300 -0.009 0.000 0.971 77 D CA 0.902 54.894 54.000 -0.013 0.000 0.867 77 D CB 0.055 40.853 40.800 -0.004 0.000 0.929 77 D HN 0.242 nan 8.370 nan 0.000 0.492 78 L N -0.753 120.468 121.223 -0.004 0.000 2.611 78 L HA 0.198 4.538 4.340 -0.000 0.000 0.229 78 L C 1.441 178.304 176.870 -0.011 0.000 1.137 78 L CA 0.222 55.064 54.840 0.003 0.000 0.901 78 L CB 0.140 42.215 42.059 0.028 0.000 1.098 78 L HN 0.104 nan 8.230 nan 0.000 0.456 79 G N -0.479 108.302 108.800 -0.031 0.000 2.175 79 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 79 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 79 G C 0.619 175.469 174.900 -0.084 0.000 0.982 79 G CA -0.112 44.958 45.100 -0.050 0.000 0.641 79 G HN 0.501 nan 8.290 nan 0.000 0.527 80 G N -0.924 107.823 108.800 -0.088 0.000 2.553 80 G HA2 0.512 4.471 3.960 -0.000 0.000 0.278 80 G HA3 0.512 4.471 3.960 -0.000 0.000 0.278 80 G C 0.629 175.385 174.900 -0.239 0.000 1.349 80 G CA 0.082 45.092 45.100 -0.150 0.000 1.037 80 G HN 0.592 nan 8.290 nan 0.000 0.508 84 V N 5.693 125.787 119.914 0.299 0.000 2.357 84 V HA 0.617 4.737 4.120 -0.000 0.000 0.284 84 V C -0.029 176.151 176.094 0.144 0.000 1.018 84 V CA -0.290 62.105 62.300 0.159 0.000 0.841 84 V CB 1.320 33.143 31.823 -0.000 0.000 0.991 84 V HN 0.785 nan 8.190 nan 0.000 0.437 85 I N 3.941 124.540 120.570 0.048 0.000 2.474 85 I HA 0.856 5.026 4.170 -0.000 0.000 0.294 85 I C 0.634 176.493 176.117 -0.430 0.000 1.005 85 I CA -0.236 61.020 61.300 -0.072 0.000 1.113 85 I CB 2.133 40.107 38.000 -0.043 0.000 1.289 85 I HN 0.724 nan 8.210 nan 0.000 0.436 86 G N 3.093 111.350 108.800 -0.905 0.000 2.788 86 G HA2 0.669 4.629 3.960 -0.000 0.000 0.293 86 G HA3 0.669 4.629 3.960 -0.000 0.000 0.293 86 G C -1.455 172.959 174.900 -0.810 0.000 1.392 86 G CA -0.337 43.744 45.100 -1.697 0.000 0.810 86 G HN 0.399 nan 8.290 nan 0.000 0.508 87 T N -0.337 113.929 114.554 -0.479 0.000 2.887 87 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 87 T C -1.873 172.999 174.700 0.288 0.000 1.021 87 T CA -0.133 61.964 62.100 -0.005 0.000 1.000 87 T CB 1.623 70.472 68.868 -0.031 0.000 1.034 87 T HN 0.457 nan 8.240 nan 0.000 0.467 88 Y N 1.817 122.248 120.300 0.219 0.000 2.373 88 Y HA 0.481 5.031 4.550 -0.000 0.000 0.327 88 Y C 0.641 176.642 175.900 0.168 0.000 1.036 88 Y CA 0.440 58.676 58.100 0.226 0.000 1.265 88 Y CB 0.339 38.960 38.460 0.270 0.000 1.108 88 Y HN 0.997 nan 8.280 nan 0.000 0.471 89 G N 3.110 111.684 108.800 -0.377 0.000 2.591 89 G HA2 -0.444 3.515 3.960 -0.000 0.000 0.298 89 G HA3 -0.444 3.515 3.960 -0.000 0.000 0.298 89 G C 1.054 175.811 174.900 -0.238 0.000 1.195 89 G CA 0.950 45.846 45.100 -0.340 0.000 0.989 89 G HN 1.175 nan 8.290 nan 0.000 0.551 90 T N -1.237 113.071 114.554 -0.410 0.000 3.113 90 T HA 0.437 4.787 4.350 -0.000 0.000 0.256 90 T C 0.828 175.367 174.700 -0.268 0.000 1.131 90 T CA 1.088 62.960 62.100 -0.379 0.000 1.074 90 T CB -0.089 68.483 68.868 -0.493 0.000 0.944 90 T HN 0.432 nan 8.240 nan 0.000 0.516 91 F N 1.221 121.240 119.950 0.115 0.000 2.384 91 F HA 0.575 5.102 4.527 -0.000 0.000 0.338 91 F C 0.149 176.054 175.800 0.176 0.000 1.103 91 F CA -2.344 55.761 58.000 0.175 0.000 1.157 91 F CB 0.867 39.996 39.000 0.216 0.000 1.167 91 F HN 0.000 nan 8.300 nan 0.000 0.529 92 L N 4.129 125.607 121.223 0.426 0.000 2.275 92 L HA 0.546 4.886 4.340 -0.000 0.000 0.288 92 L C -1.453 175.642 176.870 0.375 0.000 1.046 92 L CA -0.619 54.406 54.840 0.310 0.000 0.805 92 L CB 0.647 42.848 42.059 0.237 0.000 1.193 92 L HN 0.410 nan 8.230 nan 0.000 0.426 93 L N 5.344 126.737 121.223 0.283 0.000 2.341 93 L HA 0.769 5.109 4.340 -0.000 0.000 0.278 93 L C -0.300 176.732 176.870 0.270 0.000 1.005 93 L CA -0.333 54.697 54.840 0.316 0.000 0.818 93 L CB 1.641 43.965 42.059 0.441 0.000 1.259 93 L HN 0.668 nan 8.230 nan 0.000 0.418 94 A N 3.638 126.604 122.820 0.243 0.000 2.343 94 A HA 0.755 5.075 4.320 -0.000 0.000 0.308 94 A C -1.402 176.258 177.584 0.127 0.000 1.092 94 A CA -0.498 51.649 52.037 0.183 0.000 0.751 94 A CB 1.268 20.372 19.000 0.172 0.000 1.203 94 A HN 0.587 nan 8.150 nan 0.000 0.452 95 L N 2.775 124.065 121.223 0.111 0.000 2.272 95 L HA 0.771 5.111 4.340 -0.000 0.000 0.289 95 L C 0.173 177.090 176.870 0.078 0.000 1.032 95 L CA 0.120 54.982 54.840 0.037 0.000 0.810 95 L CB 1.199 43.250 42.059 -0.013 0.000 1.205 95 L HN 0.844 nan 8.230 nan 0.000 0.422 96 A N 4.543 127.259 122.820 -0.173 0.000 2.330 96 A HA 0.508 4.828 4.320 -0.000 0.000 0.327 96 A C -0.613 176.885 177.584 -0.144 0.000 1.155 96 A CA -0.566 51.341 52.037 -0.217 0.000 0.803 96 A CB 1.041 19.710 19.000 -0.553 0.000 1.208 96 A HN 0.858 nan 8.150 nan 0.000 0.477 97 C N 3.059 122.266 119.300 -0.155 0.000 2.566 97 C HA 0.389 4.849 4.460 -0.000 0.000 0.393 97 C C 0.783 175.729 174.990 -0.074 0.000 1.309 97 C CA -0.137 58.728 59.018 -0.256 0.000 1.801 97 C CB -0.837 26.399 27.740 -0.840 0.000 2.493 97 C HN 0.971 nan 8.230 nan 0.000 0.575 101 A N -0.167 122.659 122.820 0.010 0.000 2.307 101 A HA 0.565 4.885 4.320 -0.000 0.000 0.218 101 A C 0.691 178.298 177.584 0.037 0.000 1.228 101 A CA 0.297 52.344 52.037 0.016 0.000 0.857 101 A CB -0.204 18.801 19.000 0.008 0.000 0.897 101 A HN 0.909 nan 8.150 nan 0.000 0.495 102 V N 2.889 122.840 119.914 0.061 0.000 2.390 102 V HA 0.260 4.380 4.120 -0.000 0.000 0.260 102 V C 0.672 176.870 176.094 0.173 0.000 1.043 102 V CA 0.712 63.091 62.300 0.132 0.000 1.047 102 V CB -0.500 31.408 31.823 0.141 0.000 1.066 102 V HN 0.588 nan 8.190 nan 0.000 0.481 103 T N 3.024 117.628 114.554 0.083 0.000 2.924 103 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 103 T C -2.121 172.362 174.700 -0.362 0.000 1.045 103 T CA -2.187 59.861 62.100 -0.086 0.000 1.015 103 T CB 2.595 71.410 68.868 -0.089 0.000 1.103 103 T HN 0.215 nan 8.240 nan 0.000 0.496 104 P HA -0.051 nan 4.420 nan 0.000 0.213 104 P C 1.433 178.466 177.300 -0.444 0.000 1.170 104 P CA 1.003 63.408 63.100 -1.158 0.000 0.898 104 P CB 0.143 31.279 31.700 -0.940 0.000 0.787 105 E N -0.626 119.400 120.200 -0.290 0.000 2.051 105 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 105 E C 1.940 178.484 176.600 -0.092 0.000 0.991 105 E CA 1.101 57.405 56.400 -0.159 0.000 0.799 105 E CB -1.043 28.582 29.700 -0.124 0.000 0.748 105 E HN -0.141 nan 8.360 nan 0.000 0.449 106 V N 0.202 120.068 119.914 -0.079 0.000 2.332 106 V HA -0.295 3.824 4.120 -0.000 0.000 0.248 106 V C 2.256 178.360 176.094 0.016 0.000 1.055 106 V CA 2.231 64.517 62.300 -0.024 0.000 1.038 106 V CB -0.828 30.986 31.823 -0.015 0.000 0.651 106 V HN 0.370 nan 8.190 nan 0.000 0.450 107 T N -1.338 113.240 114.554 0.040 0.000 2.708 107 T HA -0.255 4.095 4.350 -0.000 0.000 0.266 107 T C 1.975 176.750 174.700 0.125 0.000 1.037 107 T CA 1.772 63.952 62.100 0.133 0.000 1.146 107 T CB -0.595 68.465 68.868 0.321 0.000 0.865 107 T HN 0.617 nan 8.240 nan 0.000 0.435 108 C N 1.568 120.914 119.300 0.077 0.000 2.413 108 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 108 C C 2.945 177.977 174.990 0.071 0.000 1.228 108 C CA 1.763 60.822 59.018 0.067 0.000 1.731 108 C CB -1.425 26.304 27.740 -0.018 0.000 2.042 108 C HN 0.594 nan 8.230 nan 0.000 0.468 109 T N 1.021 115.597 114.554 0.036 0.000 2.665 109 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 109 T C 2.053 176.788 174.700 0.058 0.000 1.035 109 T CA 2.064 64.186 62.100 0.038 0.000 1.151 109 T CB -0.697 68.180 68.868 0.016 0.000 0.862 109 T HN 0.738 nan 8.240 nan 0.000 0.438 110 A N 1.290 124.147 122.820 0.062 0.000 2.024 110 A HA 0.126 4.446 4.320 -0.000 0.000 0.220 110 A C 1.537 179.169 177.584 0.081 0.000 1.164 110 A CA 1.334 53.408 52.037 0.062 0.000 0.643 110 A CB -0.826 18.210 19.000 0.059 0.000 0.806 110 A HN 0.497 nan 8.150 nan 0.000 0.451 114 A N -0.475 122.330 122.820 -0.026 0.000 2.167 114 A HA 0.287 4.607 4.320 -0.000 0.000 0.214 114 A C 0.235 177.609 177.584 -0.349 0.000 1.151 114 A CA 0.734 52.643 52.037 -0.213 0.000 0.735 114 A CB -0.513 18.286 19.000 -0.335 0.000 0.802 114 A HN 0.176 nan 8.150 nan 0.000 0.467 115 F N 0.170 120.151 119.950 0.052 0.000 2.469 115 F HA 0.414 4.941 4.527 -0.000 0.000 0.332 115 F C 0.955 176.792 175.800 0.061 0.000 1.103 115 F CA -0.771 57.269 58.000 0.067 0.000 0.979 115 F CB 1.641 40.689 39.000 0.079 0.000 1.137 115 F HN 0.036 nan 8.300 nan 0.000 0.463 116 S N 1.282 117.133 115.700 0.251 0.000 2.549 116 S HA 0.088 4.558 4.470 -0.000 0.000 0.283 116 S C 0.866 175.558 174.600 0.153 0.000 1.320 116 S CA -0.490 57.805 58.200 0.158 0.000 1.058 116 S CB 1.081 64.357 63.200 0.126 0.000 0.882 116 S HN 0.703 nan 8.310 nan 0.000 0.498 117 E N 1.315 121.581 120.200 0.110 0.000 2.268 117 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 117 E C 0.635 177.286 176.600 0.084 0.000 0.995 117 E CA 1.081 57.536 56.400 0.091 0.000 0.836 117 E CB -0.014 29.727 29.700 0.069 0.000 0.763 117 E HN 0.733 nan 8.360 nan 0.000 0.491 118 D N 0.400 120.851 120.400 0.085 0.000 2.328 118 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 118 D C -0.012 176.344 176.300 0.093 0.000 1.066 118 D CA 0.421 54.467 54.000 0.076 0.000 0.861 118 D CB 0.346 41.184 40.800 0.063 0.000 0.912 118 D HN 0.123 nan 8.370 nan 0.000 0.521 119 E N 0.740 121.011 120.200 0.120 0.000 2.393 119 E HA 0.339 4.689 4.350 -0.000 0.000 0.273 119 E C -2.485 174.201 176.600 0.144 0.000 0.918 119 E CA -1.910 54.582 56.400 0.152 0.000 0.773 119 E CB 2.203 32.025 29.700 0.203 0.000 1.275 119 E HN -0.118 nan 8.360 nan 0.000 0.451 120 P HA 0.197 nan 4.420 nan 0.000 0.271 120 P C -0.584 176.744 177.300 0.047 0.000 1.233 120 P CA -0.385 62.766 63.100 0.085 0.000 0.789 120 P CB 0.695 32.433 31.700 0.064 0.000 0.951 121 L N 1.670 122.894 121.223 0.001 0.000 2.445 121 L HA 0.617 4.957 4.340 -0.000 0.000 0.262 121 L C -1.766 175.102 176.870 -0.004 0.000 0.974 121 L CA -0.900 53.885 54.840 -0.091 0.000 0.822 121 L CB 1.997 43.985 42.059 -0.118 0.000 1.339 121 L HN 0.308 nan 8.230 nan 0.000 0.409 122 Y N 4.343 124.520 120.300 -0.205 0.000 2.457 122 Y HA 0.717 5.267 4.550 -0.000 0.000 0.343 122 Y C -1.945 173.891 175.900 -0.107 0.000 0.994 122 Y CA -1.002 57.021 58.100 -0.129 0.000 1.031 122 Y CB 1.981 40.374 38.460 -0.111 0.000 1.246 122 Y HN 0.679 nan 8.280 nan 0.000 0.449 123 L N 6.055 126.816 121.223 -0.770 0.000 2.349 123 L HA 0.666 5.005 4.340 -0.000 0.000 0.278 123 L C -0.556 175.808 176.870 -0.843 0.000 0.996 123 L CA -0.299 54.210 54.840 -0.550 0.000 0.825 123 L CB 1.505 43.364 42.059 -0.333 0.000 1.243 123 L HN 0.670 nan 8.230 nan 0.000 0.412 124 S N 4.913 120.380 115.700 -0.389 0.000 2.632 124 S HA 0.739 5.209 4.470 -0.000 0.000 0.267 124 S C -2.449 172.074 174.600 -0.128 0.000 1.276 124 S CA -0.973 57.109 58.200 -0.197 0.000 0.998 124 S CB 0.633 63.871 63.200 0.064 0.000 0.953 124 S HN 0.586 nan 8.310 nan 0.000 0.547 125 P HA 0.245 nan 4.420 nan 0.000 0.274 125 P C -0.805 176.488 177.300 -0.011 0.000 1.260 125 P CA -0.709 62.346 63.100 -0.075 0.000 0.793 125 P CB 0.222 31.882 31.700 -0.066 0.000 1.048 126 V N 1.932 121.847 119.914 0.002 0.000 2.614 126 V HA 0.224 4.344 4.120 -0.000 0.000 0.291 126 V C 0.867 176.985 176.094 0.040 0.000 1.049 126 V CA 0.241 62.594 62.300 0.088 0.000 1.038 126 V CB -0.089 31.782 31.823 0.081 0.000 0.980 126 V HN 0.460 nan 8.190 nan 0.000 0.481 127 R N 2.582 123.123 120.500 0.068 0.000 2.888 127 R HA 0.732 5.072 4.340 -0.000 0.000 0.264 127 R C -0.799 175.526 176.300 0.042 0.000 1.045 127 R CA -0.676 55.429 56.100 0.007 0.000 0.962 127 R CB 2.266 32.525 30.300 -0.068 0.000 1.210 127 R HN 0.759 nan 8.270 nan 0.000 0.479 128 S N -1.036 114.649 115.700 -0.024 0.000 2.542 128 S HA 0.779 5.249 4.470 -0.000 0.000 0.293 128 S C 0.243 174.669 174.600 -0.290 0.000 1.089 128 S CA -0.122 58.006 58.200 -0.120 0.000 0.961 128 S CB 2.103 65.249 63.200 -0.089 0.000 1.062 128 S HN 1.058 nan 8.310 nan 0.000 0.483 129 G N 0.818 109.162 108.800 -0.760 0.000 2.796 129 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.226 129 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.226 129 G C 0.418 174.991 174.900 -0.545 0.000 1.381 129 G CA -0.324 44.227 45.100 -0.916 0.000 0.867 129 G HN 1.418 nan 8.290 nan 0.000 0.552 130 V N 0.856 120.644 119.914 -0.211 0.000 2.343 130 V HA -0.067 4.053 4.120 -0.000 0.000 0.247 130 V C 3.411 179.510 176.094 0.009 0.000 1.051 130 V CA 3.390 65.715 62.300 0.043 0.000 1.036 130 V CB -1.326 30.533 31.823 0.059 0.000 0.654 130 V HN 1.688 nan 8.190 nan 0.000 0.451 131 A N 0.551 123.364 122.820 -0.011 0.000 1.908 131 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 131 A C 2.418 180.036 177.584 0.057 0.000 1.181 131 A CA 2.076 54.135 52.037 0.036 0.000 0.627 131 A CB -1.222 17.804 19.000 0.044 0.000 0.818 131 A HN 0.536 nan 8.150 nan 0.000 0.445 132 G N -0.674 108.131 108.800 0.008 0.000 2.418 132 G HA2 0.027 3.987 3.960 -0.000 0.000 0.217 132 G HA3 0.027 3.987 3.960 -0.000 0.000 0.217 132 G C 1.752 176.673 174.900 0.036 0.000 1.158 132 G CA 1.414 46.522 45.100 0.013 0.000 0.771 132 G HN 0.803 nan 8.290 nan 0.000 0.545 133 A N 0.636 123.498 122.820 0.070 0.000 1.883 133 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 133 A C 2.644 180.222 177.584 -0.009 0.000 1.186 133 A CA 2.399 54.470 52.037 0.057 0.000 0.624 133 A CB -0.910 18.122 19.000 0.053 0.000 0.822 133 A HN 0.425 nan 8.150 nan 0.000 0.444 134 S N -1.448 114.252 115.700 0.000 0.000 2.368 134 S HA -0.254 4.216 4.470 -0.000 0.000 0.225 134 S C 1.956 176.587 174.600 0.052 0.000 1.030 134 S CA 1.721 59.914 58.200 -0.012 0.000 0.999 134 S CB -0.597 62.611 63.200 0.013 0.000 0.844 134 S HN 0.809 nan 8.310 nan 0.000 0.459 135 H N 0.107 119.141 119.070 -0.060 0.000 2.321 135 H HA -0.034 4.522 4.556 -0.000 0.000 0.300 135 H C 2.266 177.528 175.328 -0.110 0.000 1.087 135 H CA 1.176 57.126 56.048 -0.163 0.000 1.319 135 H CB -0.378 29.108 29.762 -0.459 0.000 1.379 135 H HN 0.506 nan 8.280 nan 0.000 0.501 136 A N 1.095 123.895 122.820 -0.034 0.000 1.883 136 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 136 A C 2.550 180.154 177.584 0.033 0.000 1.186 136 A CA 1.526 53.540 52.037 -0.038 0.000 0.624 136 A CB -0.869 18.130 19.000 -0.002 0.000 0.822 136 A HN 0.463 nan 8.150 nan 0.000 0.444 137 L N -1.387 119.830 121.223 -0.010 0.000 2.056 137 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 137 L C 2.914 179.722 176.870 -0.104 0.000 1.078 137 L CA 1.379 56.186 54.840 -0.054 0.000 0.749 137 L CB -0.400 41.556 42.059 -0.172 0.000 0.901 137 L HN 0.350 nan 8.230 nan 0.000 0.433 138 R N 0.167 120.611 120.500 -0.093 0.000 2.075 138 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 138 R C 2.214 178.496 176.300 -0.030 0.000 1.126 138 R CA 1.549 57.551 56.100 -0.164 0.000 0.963 138 R CB -0.261 30.019 30.300 -0.034 0.000 0.858 138 R HN 0.534 nan 8.270 nan 0.000 0.435 139 E N 0.253 120.549 120.200 0.160 0.000 2.204 139 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 139 E C 0.266 176.834 176.600 -0.054 0.000 0.990 139 E CA 0.912 57.415 56.400 0.172 0.000 0.821 139 E CB -0.136 29.698 29.700 0.223 0.000 0.750 139 E HN 0.010 nan 8.360 nan 0.000 0.477 143 S N 1.243 116.862 115.700 -0.136 0.000 2.356 143 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 143 S C 2.045 176.510 174.600 -0.225 0.000 1.032 143 S CA 1.737 59.762 58.200 -0.291 0.000 1.005 143 S CB -0.458 62.264 63.200 -0.797 0.000 0.867 143 S HN 0.246 nan 8.310 nan 0.000 0.449 144 L N 1.154 122.185 121.223 -0.319 0.000 2.083 144 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 144 L C 2.768 179.510 176.870 -0.214 0.000 1.083 144 L CA 1.273 55.846 54.840 -0.445 0.000 0.752 144 L CB -0.449 40.969 42.059 -1.069 0.000 0.899 144 L HN 0.370 nan 8.230 nan 0.000 0.433 145 Q N -0.161 119.602 119.800 -0.062 0.000 2.172 145 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 145 Q C 2.247 178.323 176.000 0.126 0.000 0.964 145 Q CA 1.362 57.261 55.803 0.160 0.000 0.855 145 Q CB 0.025 28.889 28.738 0.209 0.000 0.918 145 Q HN 0.521 nan 8.270 nan 0.000 0.444 146 A N 0.280 123.141 122.820 0.068 0.000 2.016 146 A HA 0.060 4.380 4.320 -0.000 0.000 0.217 146 A C 2.211 179.822 177.584 0.045 0.000 1.162 146 A CA 1.050 53.120 52.037 0.055 0.000 0.662 146 A CB -0.647 18.371 19.000 0.029 0.000 0.812 146 A HN 0.494 nan 8.150 nan 0.000 0.450 147 A N 0.970 123.811 122.820 0.035 0.000 1.940 147 A HA -0.158 4.162 4.320 -0.000 0.000 0.221 147 A C 0.163 177.782 177.584 0.059 0.000 1.190 147 A CA 2.164 54.227 52.037 0.043 0.000 0.647 147 A CB -1.850 17.175 19.000 0.042 0.000 0.821 147 A HN 0.457 nan 8.150 nan 0.000 0.457 148 P HA -0.069 nan 4.420 nan 0.000 0.223 148 P C 1.418 178.743 177.300 0.041 0.000 1.144 148 P CA 1.421 64.561 63.100 0.067 0.000 0.783 148 P CB -0.095 31.654 31.700 0.081 0.000 0.771 149 A N -1.131 121.709 122.820 0.034 0.000 2.015 149 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 149 A C 1.111 178.695 177.584 -0.001 0.000 1.163 149 A CA 0.854 52.896 52.037 0.008 0.000 0.646 149 A CB -0.850 18.152 19.000 0.004 0.000 0.806 149 A HN 0.158 nan 8.150 nan 0.000 0.448 150 L N 0.338 121.573 121.223 0.019 0.000 2.309 150 L HA 0.201 4.541 4.340 -0.000 0.000 0.282 150 L C 1.382 178.269 176.870 0.027 0.000 1.036 150 L CA -0.445 54.409 54.840 0.024 0.000 0.806 150 L CB 1.878 43.963 42.059 0.043 0.000 1.220 150 L HN 0.354 nan 8.230 nan 0.000 0.429 151 S N 0.360 116.074 115.700 0.023 0.000 2.355 151 S HA -0.098 4.372 4.470 -0.000 0.000 0.222 151 S C 0.888 175.508 174.600 0.033 0.000 1.031 151 S CA 1.268 59.483 58.200 0.025 0.000 0.993 151 S CB -0.302 62.910 63.200 0.019 0.000 0.859 151 S HN 0.800 nan 8.310 nan 0.000 0.453 152 T N 0.420 114.996 114.554 0.037 0.000 3.418 152 T HA 0.478 4.828 4.350 -0.000 0.000 0.315 152 T C -2.917 171.810 174.700 0.046 0.000 1.447 152 T CA -1.600 60.524 62.100 0.040 0.000 1.641 152 T CB 0.959 69.848 68.868 0.035 0.000 0.904 152 T HN 0.091 nan 8.240 nan 0.000 0.640 153 P HA 0.400 nan 4.420 nan 0.000 0.274 153 P C -0.043 177.290 177.300 0.054 0.000 1.237 153 P CA -0.264 62.871 63.100 0.058 0.000 0.793 153 P CB 0.853 32.589 31.700 0.060 0.000 0.977 154 S N 0.904 116.638 115.700 0.057 0.000 2.600 154 S HA 0.297 4.767 4.470 -0.000 0.000 0.265 154 S C 0.356 174.985 174.600 0.049 0.000 1.325 154 S CA -0.473 57.755 58.200 0.047 0.000 1.002 154 S CB 0.472 63.699 63.200 0.044 0.000 0.921 154 S HN 0.445 nan 8.310 nan 0.000 0.554 155 R N 1.706 122.227 120.500 0.036 0.000 2.483 155 R HA 0.378 4.718 4.340 -0.000 0.000 0.303 155 R C -2.597 173.710 176.300 0.012 0.000 0.987 155 R CA -1.591 54.527 56.100 0.030 0.000 0.881 155 R CB 0.806 31.127 30.300 0.034 0.000 1.177 155 R HN 0.503 nan 8.270 nan 0.000 0.451 156 P HA 0.092 nan 4.420 nan 0.000 0.272 156 P C -0.365 176.970 177.300 0.058 0.000 1.240 156 P CA -0.390 62.711 63.100 0.002 0.000 0.791 156 P CB 0.738 32.396 31.700 -0.070 0.000 0.978 157 L N 1.125 122.431 121.223 0.138 0.000 2.525 157 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 157 L C 1.468 178.480 176.870 0.237 0.000 1.218 157 L CA 0.099 55.053 54.840 0.190 0.000 0.878 157 L CB -0.315 41.866 42.059 0.204 0.000 1.127 157 L HN 0.316 nan 8.230 nan 0.000 0.492 158 R N 1.794 122.395 120.500 0.169 0.000 2.594 158 R HA 0.163 4.503 4.340 -0.000 0.000 0.272 158 R C 1.122 177.576 176.300 0.257 0.000 1.074 158 R CA 0.182 56.379 56.100 0.161 0.000 1.105 158 R CB 0.602 30.966 30.300 0.107 0.000 1.008 158 R HN 0.828 nan 8.270 nan 0.000 0.472 159 A N 2.001 124.968 122.820 0.246 0.000 1.972 159 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 159 A C 1.283 178.993 177.584 0.209 0.000 1.169 159 A CA 1.927 54.132 52.037 0.281 0.000 0.635 159 A CB -0.314 18.804 19.000 0.197 0.000 0.810 159 A HN 0.874 nan 8.150 nan 0.000 0.446 160 D N -1.167 119.351 120.400 0.196 0.000 2.349 160 D HA 0.009 4.649 4.640 -0.000 0.000 0.214 160 D C 1.332 177.834 176.300 0.337 0.000 1.063 160 D CA 0.634 54.791 54.000 0.261 0.000 0.847 160 D CB -0.322 40.633 40.800 0.257 0.000 0.933 160 D HN 0.573 nan 8.370 nan 0.000 0.513 161 E N 0.001 120.347 120.200 0.244 0.000 2.106 161 E HA 0.007 4.356 4.350 -0.000 0.000 0.192 161 E C 0.862 177.573 176.600 0.185 0.000 0.984 161 E CA 0.736 57.276 56.400 0.234 0.000 0.806 161 E CB 0.135 29.931 29.700 0.160 0.000 0.750 161 E HN 0.287 nan 8.360 nan 0.000 0.458 162 L N 0.892 122.186 121.223 0.119 0.000 3.218 162 L HA 0.204 4.544 4.340 -0.000 0.000 0.279 162 L C 0.966 177.857 176.870 0.036 0.000 1.287 162 L CA -0.312 54.566 54.840 0.064 0.000 1.024 162 L CB 0.580 42.653 42.059 0.025 0.000 1.409 162 L HN 0.103 nan 8.230 nan 0.000 0.580 163 L N 0.289 121.536 121.223 0.040 0.000 2.017 163 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 163 L C -0.329 176.518 176.870 -0.039 0.000 1.073 163 L CA 1.474 56.315 54.840 0.002 0.000 0.745 163 L CB -1.417 40.645 42.059 0.005 0.000 0.894 163 L HN 0.301 nan 8.230 nan 0.000 0.432 164 P HA -0.129 nan 4.420 nan 0.000 0.216 164 P C 1.213 178.520 177.300 0.011 0.000 1.153 164 P CA 1.146 64.227 63.100 -0.032 0.000 0.848 164 P CB 0.105 31.826 31.700 0.036 0.000 0.787 165 E N -0.508 119.716 120.200 0.040 0.000 2.072 165 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 165 E C 2.119 178.704 176.600 -0.026 0.000 0.985 165 E CA 1.100 57.516 56.400 0.027 0.000 0.801 165 E CB -0.605 29.116 29.700 0.035 0.000 0.750 165 E HN 0.163 nan 8.360 nan 0.000 0.452 166 R N 0.286 120.753 120.500 -0.055 0.000 2.073 166 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 166 R C 2.333 178.472 176.300 -0.269 0.000 1.134 166 R CA 1.299 57.311 56.100 -0.147 0.000 0.952 166 R CB -0.464 29.771 30.300 -0.108 0.000 0.850 166 R HN 0.185 nan 8.270 nan 0.000 0.433 167 A N 1.235 123.946 122.820 -0.181 0.000 1.908 167 A HA -0.158 4.161 4.320 -0.000 0.000 0.218 167 A C 2.167 179.646 177.584 -0.175 0.000 1.181 167 A CA 1.295 53.217 52.037 -0.192 0.000 0.627 167 A CB -0.633 18.287 19.000 -0.134 0.000 0.818 167 A HN 0.208 nan 8.150 nan 0.000 0.445 168 L N -0.794 120.364 121.223 -0.110 0.000 2.187 168 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 168 L C 2.187 179.009 176.870 -0.079 0.000 1.100 168 L CA 0.817 55.615 54.840 -0.069 0.000 0.765 168 L CB -0.374 41.678 42.059 -0.012 0.000 0.904 168 L HN 0.373 nan 8.230 nan 0.000 0.437 169 L N -0.850 120.299 121.223 -0.124 0.000 2.492 169 L HA 0.091 4.431 4.340 -0.000 0.000 0.223 169 L C 1.410 178.173 176.870 -0.179 0.000 1.132 169 L CA 0.678 55.468 54.840 -0.084 0.000 0.850 169 L CB -0.238 41.826 42.059 0.009 0.000 0.966 169 L HN 0.480 nan 8.230 nan 0.000 0.454 170 G N -0.327 108.278 108.800 -0.325 0.000 2.154 170 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.186 170 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.186 170 G C -0.065 174.495 174.900 -0.567 0.000 1.000 170 G CA -0.143 44.771 45.100 -0.308 0.000 0.664 170 G HN 0.280 nan 8.290 nan 0.000 0.513 171 D N 0.812 120.631 120.400 -0.969 0.000 2.359 171 D HA 0.323 4.962 4.640 -0.000 0.000 0.250 171 D C 1.146 177.235 176.300 -0.352 0.000 1.264 171 D CA -0.231 53.225 54.000 -0.907 0.000 0.911 171 D CB 0.659 40.885 40.800 -0.956 0.000 1.056 171 D HN 0.137 nan 8.370 nan 0.000 0.499 172 D N 2.470 122.718 120.400 -0.254 0.000 2.264 172 D HA -0.179 4.461 4.640 -0.000 0.000 0.208 172 D C 1.116 177.246 176.300 -0.284 0.000 0.966 172 D CA 0.996 54.831 54.000 -0.275 0.000 0.864 172 D CB 0.053 40.659 40.800 -0.324 0.000 0.933 172 D HN 0.480 nan 8.370 nan 0.000 0.499 173 Y N 0.071 120.276 120.300 -0.158 0.000 2.314 173 Y HA 0.118 4.668 4.550 -0.000 0.000 0.293 173 Y C 2.359 178.231 175.900 -0.046 0.000 1.129 173 Y CA 0.936 58.953 58.100 -0.137 0.000 1.201 173 Y CB -0.381 37.920 38.460 -0.265 0.000 0.999 173 Y HN -0.001 nan 8.280 nan 0.000 0.541 174 A N 0.273 123.132 122.820 0.065 0.000 1.930 174 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 174 A C 2.250 179.830 177.584 -0.006 0.000 1.175 174 A CA 1.307 53.360 52.037 0.028 0.000 0.627 174 A CB -0.436 18.537 19.000 -0.046 0.000 0.815 174 A HN 0.366 nan 8.150 nan 0.000 0.443 175 R N -0.665 119.796 120.500 -0.066 0.000 2.083 175 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 175 R C 2.260 178.557 176.300 -0.006 0.000 1.137 175 R CA 1.648 57.705 56.100 -0.072 0.000 0.951 175 R CB -0.311 29.908 30.300 -0.135 0.000 0.851 175 R HN 0.620 nan 8.270 nan 0.000 0.434 176 E N 1.052 121.247 120.200 -0.008 0.000 2.110 176 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 176 E C 1.789 178.487 176.600 0.163 0.000 0.988 176 E CA 1.613 58.054 56.400 0.068 0.000 0.804 176 E CB 0.020 29.734 29.700 0.023 0.000 0.745 176 E HN 0.347 nan 8.360 nan 0.000 0.458 177 E N -0.353 119.932 120.200 0.142 0.000 2.072 177 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 177 E C 2.141 178.826 176.600 0.143 0.000 0.985 177 E CA 0.970 57.464 56.400 0.156 0.000 0.801 177 E CB -0.146 29.651 29.700 0.162 0.000 0.750 177 E HN 0.320 nan 8.360 nan 0.000 0.452 178 L N 0.199 121.485 121.223 0.106 0.000 2.012 178 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 178 L C 2.555 179.514 176.870 0.148 0.000 1.073 178 L CA 1.659 56.545 54.840 0.078 0.000 0.748 178 L CB -0.612 41.449 42.059 0.003 0.000 0.891 178 L HN 0.303 nan 8.230 nan 0.000 0.431 179 Y N 0.546 120.869 120.300 0.037 0.000 2.114 179 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 179 Y C 2.775 178.776 175.900 0.168 0.000 1.143 179 Y CA 1.597 59.746 58.100 0.082 0.000 1.135 179 Y CB -0.045 38.420 38.460 0.008 0.000 0.980 179 Y HN -0.013 nan 8.280 nan 0.000 0.499 180 R N -0.098 120.473 120.500 0.118 0.000 2.066 180 R HA -0.024 4.316 4.340 -0.000 0.000 0.224 180 R C 1.612 177.925 176.300 0.021 0.000 1.122 180 R CA 1.283 57.393 56.100 0.018 0.000 0.974 180 R CB -0.908 29.460 30.300 0.114 0.000 0.871 180 R HN 0.373 nan 8.270 nan 0.000 0.435 181 N N 0.015 118.766 118.700 0.086 0.000 2.424 181 N HA -0.010 4.729 4.740 -0.000 0.000 0.178 181 N C 1.523 177.110 175.510 0.128 0.000 1.060 181 N CA 0.476 53.588 53.050 0.104 0.000 0.901 181 N CB 0.466 39.039 38.487 0.144 0.000 0.979 181 N HN -0.014 nan 8.380 nan 0.000 0.451 182 V N -0.921 119.069 119.914 0.126 0.000 3.001 182 V HA 0.027 4.147 4.120 -0.000 0.000 0.228 182 V C 1.647 177.810 176.094 0.115 0.000 1.204 182 V CA 0.056 62.445 62.300 0.147 0.000 1.247 182 V CB -0.790 31.097 31.823 0.107 0.000 1.093 182 V HN 0.041 nan 8.190 nan 0.000 0.504 183 Y N 1.400 121.693 120.300 -0.012 0.000 2.070 183 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 183 Y C 2.636 178.484 175.900 -0.087 0.000 1.148 183 Y CA 2.375 60.468 58.100 -0.012 0.000 1.125 183 Y CB -0.310 38.133 38.460 -0.028 0.000 0.975 183 Y HN 0.235 nan 8.280 nan 0.000 0.492 184 Q N -0.662 118.943 119.800 -0.326 0.000 2.167 184 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 184 Q C 2.320 178.146 176.000 -0.289 0.000 0.970 184 Q CA 1.687 57.212 55.803 -0.465 0.000 0.855 184 Q CB -0.176 28.337 28.738 -0.375 0.000 0.911 184 Q HN 0.433 nan 8.270 nan 0.000 0.438 185 V N 0.862 120.685 119.914 -0.151 0.000 2.407 185 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 185 V C 2.109 178.158 176.094 -0.075 0.000 1.055 185 V CA 1.319 63.571 62.300 -0.080 0.000 1.049 185 V CB -0.409 31.408 31.823 -0.010 0.000 0.662 185 V HN 0.308 nan 8.190 nan 0.000 0.455 186 L N -0.094 121.093 121.223 -0.061 0.000 2.027 186 L HA -0.093 4.247 4.340 -0.000 0.000 0.206 186 L C 2.551 179.409 176.870 -0.019 0.000 1.074 186 L CA 1.898 56.750 54.840 0.021 0.000 0.745 186 L CB -0.641 41.494 42.059 0.127 0.000 0.898 186 L HN 0.129 nan 8.230 nan 0.000 0.433 187 R N -0.393 119.944 120.500 -0.272 0.000 2.081 187 R HA 0.096 4.435 4.340 -0.000 0.000 0.235 187 R C 0.957 177.076 176.300 -0.301 0.000 1.131 187 R CA 0.751 56.536 56.100 -0.525 0.000 0.960 187 R CB -0.520 29.235 30.300 -0.909 0.000 0.856 187 R HN 0.602 nan 8.270 nan 0.000 0.436 188 G N -0.020 108.641 108.800 -0.232 0.000 2.828 188 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.463 188 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.463 188 G C 0.121 174.941 174.900 -0.133 0.000 1.394 188 G CA 0.066 45.080 45.100 -0.142 0.000 0.862 188 G HN 0.362 nan 8.290 nan 0.000 0.540 189 E N 0.145 120.293 120.200 -0.087 0.000 2.072 189 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 189 E C 1.197 177.759 176.600 -0.064 0.000 0.985 189 E CA 1.351 57.710 56.400 -0.068 0.000 0.801 189 E CB 0.037 29.710 29.700 -0.045 0.000 0.750 189 E HN 0.604 nan 8.360 nan 0.000 0.452 190 N N 0.398 119.064 118.700 -0.057 0.000 2.392 190 N HA 0.085 4.825 4.740 -0.000 0.000 0.283 190 N C -2.185 173.296 175.510 -0.047 0.000 1.003 190 N CA -1.697 51.327 53.050 -0.043 0.000 0.892 190 N CB 1.633 40.105 38.487 -0.025 0.000 1.193 190 N HN -0.318 nan 8.380 nan 0.000 0.487 191 P HA -0.041 nan 4.420 nan 0.000 0.222 191 P C 0.013 177.307 177.300 -0.011 0.000 1.147 191 P CA 0.959 64.035 63.100 -0.039 0.000 0.790 191 P CB 0.295 31.977 31.700 -0.029 0.000 0.780 192 D N -0.611 119.787 120.400 -0.004 0.000 2.224 192 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 192 D C 0.578 176.890 176.300 0.020 0.000 0.965 192 D CA 0.793 54.798 54.000 0.010 0.000 0.852 192 D CB -0.594 40.210 40.800 0.007 0.000 0.947 192 D HN 0.197 nan 8.370 nan 0.000 0.494 193 D N 1.548 121.958 120.400 0.017 0.000 2.434 193 D HA -0.025 4.615 4.640 -0.000 0.000 0.252 193 D C -1.565 174.769 176.300 0.056 0.000 1.185 193 D CA -1.181 52.838 54.000 0.032 0.000 0.886 193 D CB 1.448 42.261 40.800 0.021 0.000 1.148 193 D HN 0.058 nan 8.370 nan 0.000 0.483 194 P HA 0.052 nan 4.420 nan 0.000 0.262 194 P C 0.942 178.295 177.300 0.088 0.000 1.304 194 P CA 0.014 63.163 63.100 0.081 0.000 0.859 194 P CB 0.395 32.134 31.700 0.064 0.000 1.310 195 T N -0.649 113.956 114.554 0.085 0.000 2.746 195 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 195 T C 1.556 176.306 174.700 0.082 0.000 1.039 195 T CA 1.325 63.464 62.100 0.067 0.000 1.142 195 T CB -0.981 67.916 68.868 0.048 0.000 0.866 195 T HN 0.096 nan 8.240 nan 0.000 0.444 196 Y N 1.692 121.988 120.300 -0.007 0.000 2.145 196 Y HA -0.097 4.453 4.550 -0.000 0.000 0.286 196 Y C 2.194 178.110 175.900 0.027 0.000 1.145 196 Y CA 0.994 59.090 58.100 -0.008 0.000 1.148 196 Y CB -0.577 37.859 38.460 -0.041 0.000 0.981 196 Y HN 0.097 nan 8.280 nan 0.000 0.507 197 L N -0.134 121.163 121.223 0.123 0.000 2.079 197 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 197 L C 2.138 179.007 176.870 -0.001 0.000 1.081 197 L CA 2.644 57.515 54.840 0.051 0.000 0.752 197 L CB -1.153 40.975 42.059 0.115 0.000 0.896 197 L HN 0.305 nan 8.230 nan 0.000 0.433 198 T N -1.322 113.243 114.554 0.019 0.000 2.737 198 T HA -0.129 4.221 4.350 -0.000 0.000 0.265 198 T C 1.957 176.680 174.700 0.038 0.000 1.038 198 T CA 1.556 63.675 62.100 0.033 0.000 1.144 198 T CB -0.367 68.514 68.868 0.021 0.000 0.866 198 T HN 0.193 nan 8.240 nan 0.000 0.434 199 V N 1.390 121.291 119.914 -0.022 0.000 2.295 199 V HA -0.179 3.941 4.120 -0.000 0.000 0.246 199 V C 2.748 178.845 176.094 0.006 0.000 1.049 199 V CA 1.993 64.295 62.300 0.004 0.000 1.024 199 V CB -0.836 30.959 31.823 -0.048 0.000 0.648 199 V HN 0.515 nan 8.190 nan 0.000 0.447 200 S N -0.390 115.208 115.700 -0.170 0.000 2.365 200 S HA -0.260 4.210 4.470 -0.000 0.000 0.225 200 S C 2.072 176.674 174.600 0.002 0.000 1.039 200 S CA 2.588 60.685 58.200 -0.170 0.000 1.033 200 S CB -0.435 62.577 63.200 -0.314 0.000 0.887 200 S HN 0.703 nan 8.310 nan 0.000 0.447 201 T N 1.161 115.759 114.554 0.073 0.000 2.777 201 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 201 T C 1.351 176.228 174.700 0.294 0.000 1.040 201 T CA 1.293 63.510 62.100 0.194 0.000 1.141 201 T CB -0.529 68.450 68.868 0.185 0.000 0.868 201 T HN 0.495 nan 8.240 nan 0.000 0.444 202 F N 1.847 121.846 119.950 0.082 0.000 2.095 202 F HA -0.043 4.483 4.527 -0.000 0.000 0.298 202 F C 1.888 177.740 175.800 0.086 0.000 1.104 202 F CA 1.136 59.186 58.000 0.083 0.000 1.232 202 F CB -0.490 38.531 39.000 0.035 0.000 0.987 202 F HN 0.051 nan 8.300 nan 0.000 0.475 203 L N 0.213 121.492 121.223 0.094 0.000 2.056 203 L HA -0.228 4.111 4.340 -0.000 0.000 0.207 203 L C 2.563 179.388 176.870 -0.076 0.000 1.078 203 L CA 1.796 56.617 54.840 -0.031 0.000 0.749 203 L CB -0.839 41.227 42.059 0.011 0.000 0.901 203 L HN 0.118 nan 8.230 nan 0.000 0.433 204 K N 0.137 120.508 120.400 -0.048 0.000 2.103 204 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 204 K C 1.356 177.800 176.600 -0.260 0.000 1.048 204 K CA 1.621 57.819 56.287 -0.149 0.000 0.930 204 K CB -0.130 32.277 32.500 -0.155 0.000 0.716 204 K HN 0.243 nan 8.250 nan 0.000 0.444 205 Y N 0.292 120.525 120.300 -0.111 0.000 2.537 205 Y HA 0.216 4.766 4.550 -0.000 0.000 0.303 205 Y C 0.960 176.742 175.900 -0.197 0.000 1.176 205 Y CA 0.343 58.368 58.100 -0.126 0.000 1.273 205 Y CB 0.602 39.004 38.460 -0.096 0.000 1.110 205 Y HN 0.347 nan 8.280 nan 0.000 0.518 206 G N -0.118 108.602 108.800 -0.134 0.000 2.221 206 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.265 206 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.265 206 G C 0.592 175.313 174.900 -0.299 0.000 1.041 206 G CA 0.385 45.387 45.100 -0.163 0.000 0.807 206 G HN 0.319 nan 8.290 nan 0.000 0.502 207 S N -2.172 113.139 115.700 -0.648 0.000 3.698 207 S HA -0.222 4.248 4.470 -0.000 0.000 0.338 207 S C 0.814 174.909 174.600 -0.841 0.000 1.089 207 S CA 1.422 58.811 58.200 -1.352 0.000 0.991 207 S CB -1.428 61.441 63.200 -0.551 0.000 0.909 207 S HN 2.231 nan 8.310 nan 0.000 0.485 208 S N 0.729 116.131 115.700 -0.496 0.000 2.400 208 S HA 0.451 4.921 4.470 -0.000 0.000 0.295 208 S C 1.087 175.729 174.600 0.070 0.000 1.113 208 S CA -0.599 57.527 58.200 -0.123 0.000 1.064 208 S CB 0.661 63.836 63.200 -0.042 0.000 0.990 208 S HN 0.436 nan 8.310 nan 0.000 0.502 209 L N 5.487 126.882 121.223 0.287 0.000 1.990 209 L HA -0.077 4.263 4.340 -0.000 0.000 0.213 209 L C 2.283 179.227 176.870 0.124 0.000 1.072 209 L CA 2.065 57.100 54.840 0.324 0.000 0.755 209 L CB -0.614 41.573 42.059 0.213 0.000 0.889 209 L HN 0.657 nan 8.230 nan 0.000 0.432 210 E N -0.435 119.796 120.200 0.051 0.000 2.107 210 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 210 E C 2.027 178.589 176.600 -0.063 0.000 0.982 210 E CA 0.962 57.355 56.400 -0.011 0.000 0.809 210 E CB -0.476 29.215 29.700 -0.015 0.000 0.756 210 E HN 0.570 nan 8.360 nan 0.000 0.459 211 N N 0.299 118.948 118.700 -0.086 0.000 2.244 211 N HA -0.072 4.668 4.740 -0.000 0.000 0.183 211 N C 1.718 176.988 175.510 -0.400 0.000 1.016 211 N CA 1.110 54.028 53.050 -0.220 0.000 0.866 211 N CB -0.360 38.024 38.487 -0.171 0.000 0.980 211 N HN 0.112 nan 8.380 nan 0.000 0.430 212 T N 0.438 114.861 114.554 -0.218 0.000 2.812 212 T HA 0.039 4.388 4.350 -0.000 0.000 0.264 212 T C 1.952 176.592 174.700 -0.100 0.000 1.042 212 T CA 1.136 63.143 62.100 -0.155 0.000 1.140 212 T CB -0.226 68.738 68.868 0.160 0.000 0.870 212 T HN 0.290 nan 8.240 nan 0.000 0.445 213 A N 1.796 124.584 122.820 -0.054 0.000 1.902 213 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 213 A C 2.228 179.764 177.584 -0.080 0.000 1.181 213 A CA 1.808 53.816 52.037 -0.049 0.000 0.623 213 A CB -0.518 18.451 19.000 -0.051 0.000 0.818 213 A HN 0.451 nan 8.150 nan 0.000 0.443 214 K N -0.287 120.046 120.400 -0.112 0.000 2.026 214 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 214 K C 2.041 178.571 176.600 -0.116 0.000 1.048 214 K CA 1.920 58.142 56.287 -0.108 0.000 0.929 214 K CB -0.147 32.285 32.500 -0.114 0.000 0.713 214 K HN 0.435 nan 8.250 nan 0.000 0.439 215 E N 0.854 120.936 120.200 -0.197 0.000 2.106 215 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 215 E C 1.769 178.331 176.600 -0.063 0.000 0.984 215 E CA 1.185 57.486 56.400 -0.165 0.000 0.806 215 E CB -0.114 29.375 29.700 -0.351 0.000 0.750 215 E HN 0.404 nan 8.360 nan 0.000 0.458 216 L N 0.486 121.676 121.223 -0.054 0.000 2.554 216 L HA 0.121 4.461 4.340 -0.000 0.000 0.226 216 L C 0.935 177.803 176.870 -0.003 0.000 1.137 216 L CA 0.476 55.312 54.840 -0.007 0.000 0.863 216 L CB -0.537 41.528 42.059 0.010 0.000 0.985 216 L HN 0.330 nan 8.230 nan 0.000 0.451 217 N N 0.743 119.433 118.700 -0.018 0.000 2.735 217 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 217 N C -0.372 175.141 175.510 0.004 0.000 1.083 217 N CA 0.364 53.408 53.050 -0.010 0.000 0.703 217 N CB -0.437 38.049 38.487 -0.002 0.000 1.005 217 N HN 0.260 nan 8.380 nan 0.000 0.550 218 V N -2.438 117.480 119.914 0.006 0.000 3.158 218 V HA 0.546 4.666 4.120 -0.000 0.000 0.315 218 V C 0.394 176.513 176.094 0.043 0.000 1.148 218 V CA -0.916 61.404 62.300 0.035 0.000 1.042 218 V CB 1.586 33.435 31.823 0.044 0.000 1.101 218 V HN 0.284 nan 8.190 nan 0.000 0.448 219 H N 2.235 121.300 119.070 -0.009 0.000 2.732 219 H HA 0.370 4.926 4.556 -0.000 0.000 0.351 219 H C -1.809 173.518 175.328 -0.002 0.000 1.090 219 H CA -0.744 55.300 56.048 -0.008 0.000 1.431 219 H CB 1.842 31.596 29.762 -0.013 0.000 1.447 219 H HN 0.501 nan 8.280 nan 0.000 0.582 220 P HA -0.158 nan 4.420 nan 0.000 0.218 220 P C 0.672 178.068 177.300 0.160 0.000 1.149 220 P CA 1.118 64.235 63.100 0.029 0.000 0.817 220 P CB 0.360 32.031 31.700 -0.049 0.000 0.785 221 N N -0.650 118.279 118.700 0.382 0.000 2.149 221 N HA -0.105 4.635 4.740 -0.000 0.000 0.188 221 N C 1.692 177.279 175.510 0.129 0.000 1.019 221 N CA 1.558 54.731 53.050 0.205 0.000 0.857 221 N CB -1.488 37.053 38.487 0.091 0.000 0.997 221 N HN 0.161 nan 8.380 nan 0.000 0.426 222 T N 0.777 115.406 114.554 0.124 0.000 2.720 222 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 222 T C 2.134 176.898 174.700 0.106 0.000 1.037 222 T CA 0.942 63.095 62.100 0.089 0.000 1.144 222 T CB -0.354 68.556 68.868 0.070 0.000 0.864 222 T HN -0.006 nan 8.240 nan 0.000 0.444 223 V N 1.529 121.486 119.914 0.072 0.000 2.295 223 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 223 V C 2.629 178.699 176.094 -0.040 0.000 1.049 223 V CA 1.636 63.942 62.300 0.010 0.000 1.024 223 V CB -0.597 31.227 31.823 0.002 0.000 0.648 223 V HN 0.390 nan 8.190 nan 0.000 0.447 224 R N -1.021 119.477 120.500 -0.004 0.000 2.096 224 R HA -0.238 4.102 4.340 -0.000 0.000 0.240 224 R C 2.342 178.639 176.300 -0.005 0.000 1.139 224 R CA 2.335 58.417 56.100 -0.030 0.000 0.952 224 R CB -0.682 29.633 30.300 0.025 0.000 0.854 224 R HN 0.641 nan 8.270 nan 0.000 0.436 225 Y N 1.646 121.916 120.300 -0.051 0.000 2.128 225 Y HA -0.247 4.303 4.550 -0.000 0.000 0.284 225 Y C 2.304 178.173 175.900 -0.051 0.000 1.154 225 Y CA 1.622 59.696 58.100 -0.043 0.000 1.149 225 Y CB -0.082 38.360 38.460 -0.030 0.000 0.976 225 Y HN -0.108 nan 8.280 nan 0.000 0.505 226 R N -0.070 120.458 120.500 0.048 0.000 2.105 226 R HA -0.163 4.177 4.340 -0.000 0.000 0.239 226 R C 2.286 178.501 176.300 -0.142 0.000 1.135 226 R CA 1.807 57.880 56.100 -0.045 0.000 0.967 226 R CB -0.484 29.838 30.300 0.035 0.000 0.861 226 R HN 0.404 nan 8.270 nan 0.000 0.442 227 L N 0.625 121.741 121.223 -0.177 0.000 2.093 227 L HA -0.162 4.177 4.340 -0.000 0.000 0.208 227 L C 2.623 179.392 176.870 -0.169 0.000 1.085 227 L CA 1.288 55.998 54.840 -0.217 0.000 0.755 227 L CB -0.405 41.435 42.059 -0.366 0.000 0.904 227 L HN 0.179 nan 8.230 nan 0.000 0.435 228 K N 0.482 120.769 120.400 -0.189 0.000 2.057 228 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 228 K C 2.331 178.805 176.600 -0.210 0.000 1.049 228 K CA 1.333 57.510 56.287 -0.183 0.000 0.931 228 K CB 0.040 32.422 32.500 -0.196 0.000 0.714 228 K HN -0.033 nan 8.250 nan 0.000 0.440 229 R N 0.718 121.036 120.500 -0.304 0.000 2.091 229 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 229 R C 1.967 178.190 176.300 -0.130 0.000 1.136 229 R CA 1.878 57.823 56.100 -0.257 0.000 0.959 229 R CB -0.753 29.366 30.300 -0.302 0.000 0.856 229 R HN 0.327 nan 8.270 nan 0.000 0.437 230 A N -0.067 122.694 122.820 -0.098 0.000 1.930 230 A HA 0.011 4.331 4.320 -0.000 0.000 0.217 230 A C 2.324 179.904 177.584 -0.006 0.000 1.175 230 A CA 1.603 53.621 52.037 -0.032 0.000 0.627 230 A CB -0.902 18.088 19.000 -0.018 0.000 0.815 230 A HN 0.483 nan 8.150 nan 0.000 0.443 231 A N -0.290 122.511 122.820 -0.032 0.000 1.969 231 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 231 A C 1.909 179.463 177.584 -0.051 0.000 1.169 231 A CA 1.568 53.594 52.037 -0.018 0.000 0.635 231 A CB -0.388 18.592 19.000 -0.034 0.000 0.810 231 A HN 0.633 nan 8.150 nan 0.000 0.445 232 E N -0.663 119.495 120.200 -0.069 0.000 2.046 232 E HA -0.129 4.220 4.350 -0.000 0.000 0.190 232 E C 2.310 178.877 176.600 -0.055 0.000 0.982 232 E CA 1.677 58.033 56.400 -0.073 0.000 0.800 232 E CB -0.248 29.400 29.700 -0.086 0.000 0.756 232 E HN 0.816 nan 8.360 nan 0.000 0.449 233 T N -1.395 113.135 114.554 -0.041 0.000 2.904 233 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 233 T C 2.118 176.820 174.700 0.004 0.000 1.059 233 T CA 1.539 63.626 62.100 -0.021 0.000 1.137 233 T CB -0.323 68.534 68.868 -0.018 0.000 0.879 233 T HN 0.214 nan 8.240 nan 0.000 0.467 234 T N -2.689 111.885 114.554 0.032 0.000 3.015 234 T HA 0.474 4.824 4.350 -0.000 0.000 0.250 234 T C 1.974 176.683 174.700 0.015 0.000 1.057 234 T CA 0.780 62.946 62.100 0.109 0.000 1.066 234 T CB -0.296 68.721 68.868 0.248 0.000 0.959 234 T HN 0.974 nan 8.240 nan 0.000 0.488 235 G N 0.603 109.336 108.800 -0.112 0.000 2.159 235 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.256 235 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.256 235 G C -0.289 174.269 174.900 -0.570 0.000 0.977 235 G CA -0.067 44.820 45.100 -0.355 0.000 0.652 235 G HN 0.605 nan 8.290 nan 0.000 0.531 236 W N 0.417 121.723 121.300 0.010 0.000 2.587 236 W HA 0.618 5.278 4.660 -0.000 0.000 0.324 236 W C -0.591 175.936 176.519 0.014 0.000 1.040 236 W CA -1.047 56.311 57.345 0.021 0.000 1.222 236 W CB 1.484 30.965 29.460 0.034 0.000 1.381 236 W HN 0.041 nan 8.180 nan 0.000 0.483 237 D N 2.168 122.711 120.400 0.237 0.000 2.412 237 D HA 0.317 4.957 4.640 -0.000 0.000 0.224 237 D C 1.004 177.411 176.300 0.179 0.000 1.093 237 D CA -0.113 53.970 54.000 0.138 0.000 0.850 237 D CB 1.634 42.486 40.800 0.087 0.000 1.046 237 D HN 0.479 nan 8.370 nan 0.000 0.507 238 A N 2.862 125.778 122.820 0.160 0.000 2.131 238 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 238 A C 1.914 179.721 177.584 0.371 0.000 1.158 238 A CA 1.874 54.065 52.037 0.257 0.000 0.665 238 A CB -0.629 18.542 19.000 0.285 0.000 0.795 238 A HN 0.637 nan 8.150 nan 0.000 0.460 239 T N -2.667 112.042 114.554 0.259 0.000 3.085 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.263 239 T C 0.517 175.327 174.700 0.183 0.000 1.127 239 T CA 0.563 62.824 62.100 0.268 0.000 1.103 239 T CB -0.246 68.721 68.868 0.165 0.000 0.921 239 T HN 0.433 nan 8.240 nan 0.000 0.510 240 D N 2.152 122.652 120.400 0.166 0.000 2.232 240 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 240 D C -1.663 174.724 176.300 0.145 0.000 1.093 240 D CA -2.276 51.808 54.000 0.139 0.000 0.845 240 D CB 2.441 43.324 40.800 0.137 0.000 1.124 240 D HN -0.035 nan 8.370 nan 0.000 0.467 241 P HA -0.153 nan 4.420 nan 0.000 0.218 241 P C 1.266 178.635 177.300 0.116 0.000 1.149 241 P CA 0.823 63.982 63.100 0.097 0.000 0.817 241 P CB 0.382 32.118 31.700 0.060 0.000 0.785 242 R N 1.162 121.736 120.500 0.122 0.000 2.070 242 R HA -0.132 4.208 4.340 -0.000 0.000 0.233 242 R C 1.683 178.096 176.300 0.189 0.000 1.137 242 R CA 2.068 58.254 56.100 0.143 0.000 0.945 242 R CB -1.630 28.760 30.300 0.150 0.000 0.845 242 R HN 0.001 nan 8.270 nan 0.000 0.430 243 D N 0.288 120.839 120.400 0.250 0.000 2.149 243 D HA -0.115 4.525 4.640 -0.000 0.000 0.198 243 D C 1.705 178.093 176.300 0.147 0.000 0.990 243 D CA 1.808 55.998 54.000 0.317 0.000 0.839 243 D CB -0.458 40.608 40.800 0.443 0.000 0.948 243 D HN 0.423 nan 8.370 nan 0.000 0.460 244 A N -0.168 122.745 122.820 0.155 0.000 1.933 244 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 244 A C 2.154 179.773 177.584 0.059 0.000 1.175 244 A CA 1.232 53.338 52.037 0.116 0.000 0.628 244 A CB -0.977 18.098 19.000 0.125 0.000 0.814 244 A HN 0.359 nan 8.150 nan 0.000 0.444 245 Y N 0.460 120.737 120.300 -0.038 0.000 2.200 245 Y HA -0.141 4.409 4.550 -0.000 0.000 0.290 245 Y C 2.357 178.171 175.900 -0.144 0.000 1.137 245 Y CA 1.771 59.827 58.100 -0.073 0.000 1.163 245 Y CB -0.265 38.162 38.460 -0.056 0.000 0.988 245 Y HN 0.067 nan 8.280 nan 0.000 0.518 246 V N 0.456 120.255 119.914 -0.193 0.000 2.287 246 V HA -0.347 3.773 4.120 -0.000 0.000 0.248 246 V C 2.442 178.260 176.094 -0.460 0.000 1.053 246 V CA 2.143 64.157 62.300 -0.476 0.000 1.027 246 V CB -0.844 30.389 31.823 -0.983 0.000 0.646 246 V HN 0.432 nan 8.190 nan 0.000 0.447 247 L N -0.501 120.530 121.223 -0.321 0.000 2.046 247 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 247 L C 2.647 179.425 176.870 -0.152 0.000 1.077 247 L CA 1.960 56.690 54.840 -0.183 0.000 0.747 247 L CB -0.850 41.186 42.059 -0.039 0.000 0.896 247 L HN 0.343 nan 8.230 nan 0.000 0.432 248 T N -1.279 113.163 114.554 -0.187 0.000 2.746 248 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 248 T C 1.872 176.426 174.700 -0.243 0.000 1.039 248 T CA 1.860 63.847 62.100 -0.188 0.000 1.142 248 T CB -0.229 68.518 68.868 -0.202 0.000 0.866 248 T HN 0.363 nan 8.240 nan 0.000 0.444 249 T N 2.036 116.362 114.554 -0.379 0.000 2.708 249 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 249 T C 2.393 176.971 174.700 -0.204 0.000 1.037 249 T CA 1.214 63.106 62.100 -0.346 0.000 1.146 249 T CB -0.566 68.041 68.868 -0.435 0.000 0.865 249 T HN 0.431 nan 8.240 nan 0.000 0.435 250 A N 1.320 124.039 122.820 -0.168 0.000 1.902 250 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 250 A C 2.332 179.921 177.584 0.008 0.000 1.181 250 A CA 1.218 53.222 52.037 -0.055 0.000 0.623 250 A CB -0.894 18.097 19.000 -0.015 0.000 0.818 250 A HN 0.477 nan 8.150 nan 0.000 0.443 251 L N -0.858 120.391 121.223 0.043 0.000 2.083 251 L HA -0.223 4.116 4.340 -0.000 0.000 0.209 251 L C 3.119 179.970 176.870 -0.032 0.000 1.083 251 L CA 1.080 55.994 54.840 0.122 0.000 0.752 251 L CB -0.675 41.435 42.059 0.084 0.000 0.899 251 L HN 0.468 nan 8.230 nan 0.000 0.433 252 A N 0.529 123.299 122.820 -0.084 0.000 1.858 252 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 252 A C 2.210 179.707 177.584 -0.145 0.000 1.190 252 A CA 1.623 53.596 52.037 -0.106 0.000 0.617 252 A CB -0.699 18.229 19.000 -0.119 0.000 0.827 252 A HN 0.311 nan 8.150 nan 0.000 0.443 253 I N -0.253 120.223 120.570 -0.157 0.000 2.163 253 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 253 I C 2.694 178.661 176.117 -0.249 0.000 1.085 253 I CA 1.334 62.534 61.300 -0.167 0.000 1.347 253 I CB -0.552 37.380 38.000 -0.113 0.000 1.044 253 I HN 0.418 nan 8.210 nan 0.000 0.408 254 G N 0.532 109.047 108.800 -0.474 0.000 2.418 254 G HA2 -0.131 3.828 3.960 -0.000 0.000 0.217 254 G HA3 -0.131 3.828 3.960 -0.000 0.000 0.217 254 G C 1.175 175.702 174.900 -0.621 0.000 1.158 254 G CA 0.180 44.612 45.100 -1.113 0.000 0.771 254 G HN 0.237 nan 8.290 nan 0.000 0.545 258 D N 0.811 121.197 120.400 -0.023 0.000 2.240 258 D HA 0.061 4.701 4.640 -0.000 0.000 0.206 258 D C 0.229 176.548 176.300 0.031 0.000 0.963 258 D CA 0.979 55.015 54.000 0.059 0.000 0.863 258 D CB 0.382 41.286 40.800 0.173 0.000 0.973 258 D HN 0.307 nan 8.370 nan 0.000 0.501 259 R N 0.000 120.507 120.500 0.011 0.000 2.786 259 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 259 R CA 0.000 56.106 56.100 0.009 0.000 0.921 259 R CB 0.000 30.317 30.300 0.028 0.000 0.687 259 R HN 0.000 nan 8.270 nan 0.000 0.535