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 1zbh_1_D DATA FIRST_RESID 60 DATA SEQUENCE DFSDPVYKEI AITNGCINRM SKEELRAKLS EFKLETRGVK DVLKKRLKNY DATA SEQUENCE YKKQKLMLKE SNFADSYYDY ICIIDFEATC EEGNPPEFVH EIIEFPVVLL DATA SEQUENCE NTHTLEIEDT FQQYVRPEIN TQLSDFCISL TGITQDQVDR ADTFPQVLKK DATA SEQUENCE VIDLMKLKEL GTKYKYSLLT DGSWDMSKFL NIQCQLSRLK YPPFAKKWIN DATA SEQUENCE IRKSYGNFYK VPRSQTKLTI MLEKLGMDYD GRPNCGLDDS KNIARIAVRM DATA SEQUENCE LQDGCELRIN EKMHAGQLMS VSSSLPIEGT PPPQMPHFR 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 60 D HA 0.000 nan 4.640 nan 0.000 0.175 60 D C 0.000 176.165 176.300 -0.224 0.000 2.045 60 D CA 0.000 53.845 54.000 -0.259 0.000 0.868 60 D CB 0.000 40.733 40.800 -0.111 0.000 0.688 61 F N 1.216 121.033 119.950 -0.222 0.000 2.724 61 F HA -0.093 4.434 4.527 -0.001 0.000 0.297 61 F C 2.348 178.095 175.800 -0.088 0.000 1.200 61 F CA 0.602 58.324 58.000 -0.463 0.000 1.468 61 F CB 0.015 38.646 39.000 -0.615 0.000 1.116 61 F HN 0.242 nan 8.300 nan 0.000 0.599 62 S N -1.868 113.908 115.700 0.127 0.000 2.547 62 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 62 S C 0.652 175.349 174.600 0.162 0.000 0.980 62 S CA 0.040 58.313 58.200 0.121 0.000 0.941 62 S CB -0.417 62.817 63.200 0.057 0.000 0.763 62 S HN 0.325 nan 8.310 nan 0.000 0.532 63 D N 3.192 123.752 120.400 0.266 0.000 2.425 63 D HA 0.091 4.730 4.640 -0.001 0.000 0.247 63 D C -1.330 175.083 176.300 0.187 0.000 1.147 63 D CA -1.602 52.528 54.000 0.217 0.000 0.879 63 D CB 1.397 42.340 40.800 0.239 0.000 1.179 63 D HN 0.070 nan 8.370 nan 0.000 0.456 64 P HA -0.136 nan 4.420 nan 0.000 0.222 64 P C 1.558 178.861 177.300 0.006 0.000 1.142 64 P CA 0.442 63.567 63.100 0.043 0.000 0.788 64 P CB 0.336 32.042 31.700 0.009 0.000 0.767 65 V N -1.400 118.480 119.914 -0.058 0.000 2.490 65 V HA -0.226 3.893 4.120 -0.001 0.000 0.250 65 V C 2.318 178.293 176.094 -0.199 0.000 1.061 65 V CA 1.660 63.854 62.300 -0.177 0.000 1.064 65 V CB -1.436 30.198 31.823 -0.314 0.000 0.670 65 V HN 0.054 nan 8.190 nan 0.000 0.461 66 Y N 0.203 120.511 120.300 0.014 0.000 2.263 66 Y HA -0.113 4.436 4.550 -0.001 0.000 0.292 66 Y C 2.509 178.389 175.900 -0.033 0.000 1.130 66 Y CA 1.267 59.360 58.100 -0.011 0.000 1.179 66 Y CB -0.177 38.291 38.460 0.013 0.000 0.998 66 Y HN 0.122 nan 8.280 nan 0.000 0.532 67 K N 0.374 120.844 120.400 0.118 0.000 2.147 67 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 67 K C 1.699 178.309 176.600 0.016 0.000 1.049 67 K CA 1.570 57.889 56.287 0.053 0.000 0.936 67 K CB -0.113 32.413 32.500 0.042 0.000 0.722 67 K HN 0.502 nan 8.250 nan 0.000 0.446 68 E N 0.670 120.870 120.200 -0.001 0.000 2.051 68 E HA -0.173 4.176 4.350 -0.001 0.000 0.192 68 E C 2.028 178.614 176.600 -0.024 0.000 0.991 68 E CA 1.109 57.497 56.400 -0.021 0.000 0.799 68 E CB -0.180 29.497 29.700 -0.038 0.000 0.748 68 E HN 0.280 nan 8.360 nan 0.000 0.449 69 I N 1.479 122.036 120.570 -0.023 0.000 2.286 69 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 69 I C 2.600 178.707 176.117 -0.016 0.000 1.115 69 I CA 0.980 62.270 61.300 -0.017 0.000 1.392 69 I CB -0.365 37.633 38.000 -0.003 0.000 1.065 69 I HN 0.061 nan 8.210 nan 0.000 0.418 70 A N 1.124 123.941 122.820 -0.006 0.000 1.902 70 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 70 A C 2.315 179.883 177.584 -0.027 0.000 1.181 70 A CA 1.393 53.419 52.037 -0.018 0.000 0.623 70 A CB -0.605 18.388 19.000 -0.012 0.000 0.818 70 A HN 0.309 nan 8.150 nan 0.000 0.443 71 I N 0.287 120.842 120.570 -0.026 0.000 2.286 71 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 71 I C 2.399 178.484 176.117 -0.054 0.000 1.115 71 I CA 2.063 63.343 61.300 -0.033 0.000 1.392 71 I CB -1.678 36.307 38.000 -0.026 0.000 1.065 71 I HN 0.303 nan 8.210 nan 0.000 0.418 72 T N 0.862 115.374 114.554 -0.070 0.000 2.857 72 T HA -0.060 4.290 4.350 -0.001 0.000 0.266 72 T C 1.716 176.341 174.700 -0.126 0.000 1.048 72 T CA 0.844 62.868 62.100 -0.127 0.000 1.139 72 T CB -0.201 68.570 68.868 -0.161 0.000 0.874 72 T HN 0.252 nan 8.240 nan 0.000 0.455 73 N N 1.435 120.090 118.700 -0.076 0.000 2.104 73 N HA -0.061 4.679 4.740 -0.001 0.000 0.190 73 N C 2.243 177.723 175.510 -0.050 0.000 1.024 73 N CA 1.469 54.487 53.050 -0.055 0.000 0.853 73 N CB -0.865 37.602 38.487 -0.033 0.000 1.008 73 N HN 0.506 nan 8.380 nan 0.000 0.424 74 G N 0.261 109.034 108.800 -0.046 0.000 2.422 74 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.218 74 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.218 74 G C 1.978 176.853 174.900 -0.043 0.000 1.146 74 G CA 0.955 46.033 45.100 -0.037 0.000 0.769 74 G HN 0.462 nan 8.290 nan 0.000 0.547 75 C N 0.295 119.559 119.300 -0.060 0.000 2.413 75 C HA 0.042 4.501 4.460 -0.001 0.000 0.276 75 C C 2.859 177.807 174.990 -0.069 0.000 1.248 75 C CA 0.928 59.905 59.018 -0.067 0.000 1.742 75 C CB -0.945 26.738 27.740 -0.094 0.000 2.017 75 C HN 0.457 nan 8.230 nan 0.000 0.481 76 I N 1.067 121.587 120.570 -0.084 0.000 2.500 76 I HA -0.057 4.112 4.170 -0.001 0.000 0.252 76 I C 2.012 178.114 176.117 -0.026 0.000 1.142 76 I CA 0.934 62.197 61.300 -0.062 0.000 1.451 76 I CB -0.573 37.383 38.000 -0.073 0.000 1.093 76 I HN 0.329 nan 8.210 nan 0.000 0.430 77 N N 1.145 119.830 118.700 -0.026 0.000 2.289 77 N HA -0.131 4.609 4.740 -0.001 0.000 0.184 77 N C 1.844 177.347 175.510 -0.012 0.000 1.016 77 N CA 1.088 54.129 53.050 -0.015 0.000 0.872 77 N CB -0.217 38.260 38.487 -0.016 0.000 0.973 77 N HN 0.306 nan 8.380 nan 0.000 0.433 78 R N -0.421 120.069 120.500 -0.017 0.000 2.193 78 R HA 0.170 4.509 4.340 -0.001 0.000 0.213 78 R C 0.450 176.746 176.300 -0.008 0.000 1.055 78 R CA 0.191 56.283 56.100 -0.013 0.000 0.995 78 R CB 0.036 30.327 30.300 -0.016 0.000 0.893 78 R HN 0.205 nan 8.270 nan 0.000 0.459 79 M N 1.217 120.812 119.600 -0.007 0.000 2.249 79 M HA -0.026 4.453 4.480 -0.001 0.000 0.340 79 M C 0.545 176.848 176.300 0.005 0.000 1.166 79 M CA 0.271 55.572 55.300 0.001 0.000 1.115 79 M CB 0.959 33.563 32.600 0.007 0.000 1.606 79 M HN 0.059 nan 8.290 nan 0.000 0.448 80 S N 1.532 117.236 115.700 0.007 0.000 2.652 80 S HA 0.274 4.743 4.470 -0.001 0.000 0.270 80 S C 0.733 175.339 174.600 0.011 0.000 1.243 80 S CA -0.942 57.263 58.200 0.007 0.000 0.999 80 S CB 1.529 64.731 63.200 0.005 0.000 0.973 80 S HN 0.753 nan 8.310 nan 0.000 0.544 81 K N 0.615 121.020 120.400 0.009 0.000 2.107 81 K HA -0.192 4.128 4.320 -0.001 0.000 0.211 81 K C 1.928 178.534 176.600 0.011 0.000 1.049 81 K CA 1.965 58.258 56.287 0.011 0.000 0.927 81 K CB -0.206 32.299 32.500 0.008 0.000 0.714 81 K HN 0.636 nan 8.250 nan 0.000 0.452 82 E N 0.449 120.653 120.200 0.008 0.000 2.046 82 E HA -0.149 4.200 4.350 -0.001 0.000 0.190 82 E C 1.981 178.586 176.600 0.009 0.000 0.982 82 E CA 1.198 57.602 56.400 0.006 0.000 0.800 82 E CB -0.074 29.628 29.700 0.003 0.000 0.756 82 E HN 0.452 nan 8.360 nan 0.000 0.449 83 E N 0.512 120.719 120.200 0.012 0.000 2.085 83 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 83 E C 2.323 178.942 176.600 0.031 0.000 0.994 83 E CA 0.738 57.148 56.400 0.017 0.000 0.801 83 E CB -0.112 29.597 29.700 0.016 0.000 0.743 83 E HN 0.176 nan 8.360 nan 0.000 0.453 84 L N 0.375 121.618 121.223 0.033 0.000 2.027 84 L HA -0.163 4.176 4.340 -0.001 0.000 0.206 84 L C 2.657 179.554 176.870 0.044 0.000 1.074 84 L CA 1.124 55.993 54.840 0.049 0.000 0.745 84 L CB -0.339 41.745 42.059 0.041 0.000 0.898 84 L HN 0.028 nan 8.230 nan 0.000 0.433 85 R N -0.208 120.307 120.500 0.025 0.000 2.096 85 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 85 R C 2.324 178.626 176.300 0.004 0.000 1.127 85 R CA 1.282 57.390 56.100 0.014 0.000 0.968 85 R CB -0.394 29.910 30.300 0.007 0.000 0.861 85 R HN 0.400 nan 8.270 nan 0.000 0.440 86 A N 1.323 124.145 122.820 0.003 0.000 1.828 86 A HA -0.209 4.110 4.320 -0.001 0.000 0.215 86 A C 2.022 179.588 177.584 -0.029 0.000 1.203 86 A CA 1.551 53.579 52.037 -0.015 0.000 0.614 86 A CB -0.414 18.579 19.000 -0.011 0.000 0.844 86 A HN 0.079 nan 8.150 nan 0.000 0.445 87 K N -0.935 119.470 120.400 0.009 0.000 2.360 87 K HA -0.047 4.272 4.320 -0.001 0.000 0.201 87 K C 1.503 178.141 176.600 0.064 0.000 1.046 87 K CA 0.803 57.109 56.287 0.030 0.000 0.940 87 K CB -0.353 32.252 32.500 0.176 0.000 0.748 87 K HN 0.328 nan 8.250 nan 0.000 0.465 88 L N -0.361 120.896 121.223 0.056 0.000 2.127 88 L HA 0.048 4.388 4.340 -0.001 0.000 0.203 88 L C 1.918 178.778 176.870 -0.015 0.000 1.080 88 L CA 1.471 56.340 54.840 0.049 0.000 0.768 88 L CB -0.739 41.343 42.059 0.037 0.000 0.924 88 L HN 0.060 nan 8.230 nan 0.000 0.444 89 S N -0.785 114.890 115.700 -0.042 0.000 2.399 89 S HA -0.219 4.251 4.470 -0.001 0.000 0.231 89 S C 1.844 176.373 174.600 -0.119 0.000 1.022 89 S CA 1.167 59.329 58.200 -0.063 0.000 0.983 89 S CB -0.214 62.954 63.200 -0.054 0.000 0.803 89 S HN 0.471 nan 8.310 nan 0.000 0.480 90 E N -0.328 119.745 120.200 -0.211 0.000 2.268 90 E HA -0.063 4.286 4.350 -0.001 0.000 0.195 90 E C 0.305 176.576 176.600 -0.548 0.000 0.995 90 E CA 0.742 56.904 56.400 -0.397 0.000 0.836 90 E CB 0.043 29.420 29.700 -0.540 0.000 0.763 90 E HN 0.599 nan 8.360 nan 0.000 0.491 91 F N -0.267 119.587 119.950 -0.161 0.000 2.654 91 F HA 0.306 4.833 4.527 -0.001 0.000 0.303 91 F C 0.711 176.380 175.800 -0.219 0.000 1.099 91 F CA -0.407 57.434 58.000 -0.265 0.000 1.270 91 F CB 0.672 39.297 39.000 -0.624 0.000 1.024 91 F HN -0.209 nan 8.300 nan 0.000 0.548 92 K N 0.484 120.871 120.400 -0.021 0.000 3.274 92 K HA -0.224 4.095 4.320 -0.001 0.000 0.305 92 K C 0.067 176.652 176.600 -0.025 0.000 1.225 92 K CA 0.415 56.689 56.287 -0.021 0.000 0.904 92 K CB -1.666 30.830 32.500 -0.006 0.000 1.227 92 K HN 0.346 nan 8.250 nan 0.000 0.453 93 L N 1.210 122.408 121.223 -0.042 0.000 2.472 93 L HA 0.127 4.467 4.340 -0.001 0.000 0.260 93 L C 1.214 178.073 176.870 -0.019 0.000 1.209 93 L CA -0.283 54.531 54.840 -0.044 0.000 0.817 93 L CB 0.265 42.274 42.059 -0.084 0.000 1.106 93 L HN 0.019 nan 8.230 nan 0.000 0.479 94 E N 0.610 120.805 120.200 -0.008 0.000 2.414 94 E HA -0.016 4.333 4.350 -0.001 0.000 0.263 94 E C 0.567 177.169 176.600 0.002 0.000 1.000 94 E CA 0.340 56.739 56.400 -0.001 0.000 0.914 94 E CB 1.200 30.903 29.700 0.004 0.000 0.948 94 E HN 0.713 nan 8.360 nan 0.000 0.444 95 T N 0.753 115.308 114.554 0.001 0.000 2.990 95 T HA 0.179 4.528 4.350 -0.001 0.000 0.250 95 T C 0.889 175.593 174.700 0.006 0.000 1.041 95 T CA -0.230 61.873 62.100 0.004 0.000 1.010 95 T CB 0.403 69.270 68.868 -0.001 0.000 1.003 95 T HN 0.202 nan 8.240 nan 0.000 0.499 96 R N 1.415 121.918 120.500 0.005 0.000 2.643 96 R HA 0.532 4.872 4.340 -0.001 0.000 0.270 96 R C 0.913 177.218 176.300 0.008 0.000 1.061 96 R CA 0.807 56.910 56.100 0.006 0.000 1.107 96 R CB 0.400 30.703 30.300 0.004 0.000 0.999 96 R HN 0.566 nan 8.270 nan 0.000 0.460 97 G N 0.169 108.974 108.800 0.008 0.000 2.292 97 G HA2 0.023 3.982 3.960 -0.001 0.000 0.194 97 G HA3 0.023 3.982 3.960 -0.001 0.000 0.194 97 G C -1.543 173.362 174.900 0.009 0.000 1.329 97 G CA -0.735 44.371 45.100 0.010 0.000 1.100 97 G HN 0.482 nan 8.290 nan 0.000 0.470 98 V N 1.005 120.926 119.914 0.011 0.000 3.102 98 V HA 0.524 4.644 4.120 -0.001 0.000 0.312 98 V C 1.672 177.773 176.094 0.012 0.000 1.135 98 V CA 0.178 62.484 62.300 0.010 0.000 1.022 98 V CB 1.766 33.594 31.823 0.009 0.000 1.056 98 V HN 1.091 nan 8.190 nan 0.000 0.436 99 K N 1.000 121.407 120.400 0.011 0.000 2.071 99 K HA -0.295 4.024 4.320 -0.001 0.000 0.217 99 K C 1.199 177.807 176.600 0.015 0.000 1.054 99 K CA 2.932 59.227 56.287 0.012 0.000 0.937 99 K CB -0.068 32.437 32.500 0.009 0.000 0.719 99 K HN 0.832 nan 8.250 nan 0.000 0.454 100 D N -0.228 120.179 120.400 0.013 0.000 2.224 100 D HA -0.077 4.562 4.640 -0.001 0.000 0.205 100 D C 1.863 178.174 176.300 0.018 0.000 0.965 100 D CA 0.708 54.716 54.000 0.013 0.000 0.852 100 D CB 0.112 40.919 40.800 0.010 0.000 0.947 100 D HN 0.078 nan 8.370 nan 0.000 0.494 101 V N 0.468 120.393 119.914 0.018 0.000 2.255 101 V HA -0.178 3.942 4.120 -0.001 0.000 0.243 101 V C 2.240 178.350 176.094 0.028 0.000 1.038 101 V CA 0.977 63.290 62.300 0.021 0.000 1.008 101 V CB -0.430 31.403 31.823 0.018 0.000 0.645 101 V HN 0.125 nan 8.190 nan 0.000 0.449 102 L N 0.191 121.430 121.223 0.028 0.000 2.081 102 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 102 L C 2.359 179.257 176.870 0.047 0.000 1.080 102 L CA 1.902 56.763 54.840 0.036 0.000 0.754 102 L CB -1.043 41.034 42.059 0.031 0.000 0.893 102 L HN 0.325 nan 8.230 nan 0.000 0.433 103 K N -0.384 120.039 120.400 0.038 0.000 2.026 103 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 103 K C 2.252 178.880 176.600 0.046 0.000 1.048 103 K CA 1.445 57.755 56.287 0.038 0.000 0.929 103 K CB 0.025 32.539 32.500 0.023 0.000 0.713 103 K HN -0.022 nan 8.250 nan 0.000 0.439 104 K N 0.949 121.373 120.400 0.040 0.000 2.103 104 K HA -0.085 4.234 4.320 -0.001 0.000 0.204 104 K C 2.047 178.683 176.600 0.060 0.000 1.052 104 K CA 1.217 57.530 56.287 0.042 0.000 0.945 104 K CB -0.105 32.414 32.500 0.031 0.000 0.722 104 K HN 0.067 nan 8.250 nan 0.000 0.443 105 R N -0.043 120.494 120.500 0.062 0.000 2.070 105 R HA -0.067 4.272 4.340 -0.001 0.000 0.233 105 R C 2.116 178.485 176.300 0.115 0.000 1.137 105 R CA 1.456 57.599 56.100 0.072 0.000 0.945 105 R CB -0.386 29.946 30.300 0.054 0.000 0.845 105 R HN 0.254 nan 8.270 nan 0.000 0.430 106 L N 1.040 122.342 121.223 0.132 0.000 2.093 106 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 106 L C 1.801 178.850 176.870 0.298 0.000 1.085 106 L CA 1.767 56.741 54.840 0.223 0.000 0.755 106 L CB -0.397 41.789 42.059 0.213 0.000 0.904 106 L HN 0.214 nan 8.230 nan 0.000 0.435 107 K N -0.009 120.497 120.400 0.176 0.000 2.063 107 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 107 K C 1.697 178.382 176.600 0.142 0.000 1.048 107 K CA 1.923 58.292 56.287 0.136 0.000 0.928 107 K CB -0.037 32.500 32.500 0.062 0.000 0.713 107 K HN 0.309 nan 8.250 nan 0.000 0.442 108 N N -0.642 118.130 118.700 0.121 0.000 2.331 108 N HA -0.133 4.606 4.740 -0.001 0.000 0.180 108 N C 1.340 176.899 175.510 0.081 0.000 1.019 108 N CA 0.616 53.718 53.050 0.087 0.000 0.881 108 N CB -0.081 38.448 38.487 0.071 0.000 0.972 108 N HN 0.206 nan 8.380 nan 0.000 0.435 109 Y N 0.062 120.355 120.300 -0.012 0.000 2.145 109 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 109 Y C 1.469 177.242 175.900 -0.211 0.000 1.145 109 Y CA 1.588 59.603 58.100 -0.142 0.000 1.148 109 Y CB -0.538 37.783 38.460 -0.230 0.000 0.981 109 Y HN 0.112 nan 8.280 nan 0.000 0.507 110 Y N 0.471 120.646 120.300 -0.208 0.000 2.352 110 Y HA -0.169 4.380 4.550 -0.001 0.000 0.292 110 Y C 2.629 178.396 175.900 -0.222 0.000 1.136 110 Y CA 1.809 59.750 58.100 -0.265 0.000 1.227 110 Y CB -0.281 38.121 38.460 -0.096 0.000 0.991 110 Y HN 0.096 nan 8.280 nan 0.000 0.545 111 K N 0.758 121.153 120.400 -0.008 0.000 2.025 111 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 111 K C 1.895 178.433 176.600 -0.102 0.000 1.049 111 K CA 1.412 57.676 56.287 -0.038 0.000 0.933 111 K CB -0.039 32.466 32.500 0.008 0.000 0.714 111 K HN 0.188 nan 8.250 nan 0.000 0.438 112 K N 0.141 120.457 120.400 -0.140 0.000 2.032 112 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 112 K C 2.377 178.836 176.600 -0.235 0.000 1.048 112 K CA 1.433 57.624 56.287 -0.160 0.000 0.927 112 K CB -0.008 32.402 32.500 -0.151 0.000 0.712 112 K HN 0.152 nan 8.250 nan 0.000 0.441 113 Q N 0.962 120.519 119.800 -0.405 0.000 2.020 113 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 113 Q C 2.009 177.865 176.000 -0.241 0.000 0.982 113 Q CA 1.568 57.122 55.803 -0.416 0.000 0.838 113 Q CB -0.162 28.160 28.738 -0.694 0.000 0.899 113 Q HN 0.232 nan 8.270 nan 0.000 0.423 114 K N 0.233 120.516 120.400 -0.195 0.000 2.057 114 K HA -0.062 4.257 4.320 -0.001 0.000 0.207 114 K C 2.234 178.754 176.600 -0.134 0.000 1.049 114 K CA 0.834 57.040 56.287 -0.136 0.000 0.931 114 K CB -0.106 32.330 32.500 -0.108 0.000 0.714 114 K HN 0.090 nan 8.250 nan 0.000 0.440 115 L N -0.146 120.996 121.223 -0.136 0.000 2.156 115 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 115 L C 2.445 179.268 176.870 -0.078 0.000 1.095 115 L CA 0.666 55.437 54.840 -0.115 0.000 0.770 115 L CB -0.184 41.821 42.059 -0.089 0.000 0.914 115 L HN 0.217 nan 8.230 nan 0.000 0.439 116 M N -0.406 119.146 119.600 -0.081 0.000 2.117 116 M HA -0.216 4.263 4.480 -0.001 0.000 0.262 116 M C 2.130 178.405 176.300 -0.042 0.000 1.065 116 M CA 1.777 57.046 55.300 -0.052 0.000 1.114 116 M CB -0.148 32.409 32.600 -0.071 0.000 1.361 116 M HN 0.156 nan 8.290 nan 0.000 0.408 117 L N -0.166 121.015 121.223 -0.070 0.000 2.072 117 L HA -0.194 4.145 4.340 -0.001 0.000 0.205 117 L C 2.176 179.007 176.870 -0.066 0.000 1.079 117 L CA 1.626 56.429 54.840 -0.061 0.000 0.752 117 L CB -0.388 41.624 42.059 -0.077 0.000 0.906 117 L HN 0.308 nan 8.230 nan 0.000 0.436 118 K N -0.312 120.039 120.400 -0.081 0.000 2.217 118 K HA -0.134 4.186 4.320 -0.001 0.000 0.202 118 K C 0.848 177.401 176.600 -0.079 0.000 1.051 118 K CA 1.207 57.441 56.287 -0.089 0.000 0.952 118 K CB -0.133 32.304 32.500 -0.105 0.000 0.736 118 K HN 0.081 nan 8.250 nan 0.000 0.453 119 E N 0.928 121.093 120.200 -0.058 0.000 2.232 119 E HA 0.169 4.518 4.350 -0.001 0.000 0.296 119 E C -1.258 175.321 176.600 -0.034 0.000 1.372 119 E CA -0.120 56.250 56.400 -0.049 0.000 1.527 119 E CB 0.498 30.188 29.700 -0.017 0.000 1.424 119 E HN 0.178 nan 8.360 nan 0.000 0.485 120 S N 1.305 116.966 115.700 -0.065 0.000 2.406 120 S HA 0.303 4.772 4.470 -0.001 0.000 0.224 120 S C -0.316 174.205 174.600 -0.132 0.000 1.426 120 S CA -0.656 57.525 58.200 -0.031 0.000 1.179 120 S CB -0.239 62.965 63.200 0.007 0.000 1.042 120 S HN 0.254 nan 8.310 nan 0.000 0.479 121 N N 2.499 120.958 118.700 -0.402 0.000 2.467 121 N HA 0.355 5.094 4.740 -0.001 0.000 0.278 121 N C -1.477 173.653 175.510 -0.632 0.000 1.306 121 N CA -0.060 52.713 53.050 -0.462 0.000 0.905 121 N CB 0.339 38.558 38.487 -0.446 0.000 1.236 121 N HN 0.419 nan 8.380 nan 0.000 0.509 122 F N -0.012 119.961 119.950 0.039 0.000 2.493 122 F HA 0.547 5.073 4.527 -0.001 0.000 0.329 122 F C 1.041 176.865 175.800 0.039 0.000 1.126 122 F CA -1.136 56.885 58.000 0.035 0.000 0.937 122 F CB 1.764 40.779 39.000 0.026 0.000 1.146 122 F HN 0.005 nan 8.300 nan 0.000 0.442 123 A N 1.133 124.069 122.820 0.193 0.000 2.979 123 A HA -0.225 4.094 4.320 -0.001 0.000 0.260 123 A C 0.142 177.769 177.584 0.071 0.000 1.282 123 A CA 1.296 53.401 52.037 0.113 0.000 0.971 123 A CB -2.298 16.767 19.000 0.109 0.000 1.124 123 A HN 0.806 nan 8.150 nan 0.000 0.826 124 D N -0.109 120.331 120.400 0.067 0.000 2.272 124 D HA 0.659 5.298 4.640 -0.001 0.000 0.247 124 D C -0.041 176.268 176.300 0.015 0.000 0.990 124 D CA 0.333 54.363 54.000 0.050 0.000 0.931 124 D CB 1.736 42.636 40.800 0.167 0.000 1.195 124 D HN 0.368 nan 8.370 nan 0.000 0.477 125 S N 0.024 115.707 115.700 -0.029 0.000 2.681 125 S HA 0.238 4.708 4.470 -0.001 0.000 0.299 125 S C 0.505 175.139 174.600 0.056 0.000 1.113 125 S CA -0.754 57.471 58.200 0.042 0.000 1.013 125 S CB 0.748 64.015 63.200 0.112 0.000 1.076 125 S HN 0.535 nan 8.310 nan 0.000 0.534 126 Y N 3.231 123.470 120.300 -0.100 0.000 2.293 126 Y HA 0.138 4.687 4.550 -0.001 0.000 0.291 126 Y C -0.256 175.541 175.900 -0.172 0.000 1.137 126 Y CA 0.790 58.787 58.100 -0.171 0.000 1.202 126 Y CB -0.465 37.821 38.460 -0.290 0.000 0.990 126 Y HN 0.634 nan 8.280 nan 0.000 0.537 127 Y N 2.229 122.478 120.300 -0.086 0.000 2.411 127 Y HA 0.074 4.623 4.550 -0.001 0.000 0.333 127 Y C 1.431 177.242 175.900 -0.147 0.000 1.186 127 Y CA -0.158 57.856 58.100 -0.142 0.000 1.381 127 Y CB 0.419 38.906 38.460 0.045 0.000 1.273 127 Y HN 0.153 nan 8.280 nan 0.000 0.546 128 D N 1.009 121.453 120.400 0.072 0.000 2.213 128 D HA -0.080 4.560 4.640 -0.001 0.000 0.205 128 D C -0.470 175.597 176.300 -0.389 0.000 0.961 128 D CA 1.387 55.324 54.000 -0.106 0.000 0.853 128 D CB 0.169 41.096 40.800 0.213 0.000 0.967 128 D HN 0.422 nan 8.370 nan 0.000 0.496 129 Y N -0.478 119.861 120.300 0.065 0.000 2.512 129 Y HA 0.473 5.023 4.550 -0.001 0.000 0.348 129 Y C -0.230 175.718 175.900 0.080 0.000 0.990 129 Y CA -0.809 57.306 58.100 0.025 0.000 1.033 129 Y CB 2.037 40.490 38.460 -0.011 0.000 1.259 129 Y HN -0.333 nan 8.280 nan 0.000 0.461 130 I N 2.393 123.081 120.570 0.197 0.000 2.436 130 I HA 0.313 4.482 4.170 -0.001 0.000 0.289 130 I C -1.033 175.164 176.117 0.134 0.000 1.010 130 I CA -0.556 60.813 61.300 0.114 0.000 1.098 130 I CB 1.493 39.514 38.000 0.035 0.000 1.266 130 I HN 0.578 nan 8.210 nan 0.000 0.434 131 C N 8.454 127.845 119.300 0.151 0.000 2.206 131 C HA 0.570 5.029 4.460 -0.001 0.000 0.324 131 C C -0.022 175.029 174.990 0.103 0.000 1.120 131 C CA -0.575 58.523 59.018 0.132 0.000 1.546 131 C CB -1.328 26.529 27.740 0.195 0.000 2.023 131 C HN 0.569 nan 8.230 nan 0.000 0.448 132 I N 7.143 127.751 120.570 0.063 0.000 2.352 132 I HA 0.386 4.556 4.170 -0.001 0.000 0.290 132 I C 0.189 176.311 176.117 0.008 0.000 1.036 132 I CA 0.576 61.896 61.300 0.033 0.000 1.336 132 I CB 0.656 38.669 38.000 0.021 0.000 1.407 132 I HN 0.470 nan 8.210 nan 0.000 0.497 133 I N 5.682 126.218 120.570 -0.057 0.000 2.436 133 I HA 0.307 4.476 4.170 -0.001 0.000 0.289 133 I C -0.794 175.140 176.117 -0.305 0.000 1.010 133 I CA -0.398 60.784 61.300 -0.197 0.000 1.098 133 I CB 1.808 39.606 38.000 -0.335 0.000 1.266 133 I HN 0.445 nan 8.210 nan 0.000 0.434 134 D N 6.457 126.695 120.400 -0.271 0.000 2.408 134 D HA 0.359 4.998 4.640 -0.001 0.000 0.261 134 D C -0.654 175.533 176.300 -0.188 0.000 1.190 134 D CA -0.348 53.534 54.000 -0.197 0.000 0.910 134 D CB 0.539 41.309 40.800 -0.050 0.000 1.097 134 D HN 0.020 nan 8.370 nan 0.000 0.522 135 F N 1.582 121.469 119.950 -0.105 0.000 2.595 135 F HA 0.177 4.703 4.527 -0.001 0.000 0.359 135 F C 1.381 177.033 175.800 -0.248 0.000 1.147 135 F CA 0.277 58.151 58.000 -0.210 0.000 1.341 135 F CB 0.546 39.362 39.000 -0.307 0.000 1.104 135 F HN 0.176 nan 8.300 nan 0.000 0.603 136 E N 1.377 121.583 120.200 0.010 0.000 2.199 136 E HA 0.710 5.060 4.350 -0.001 0.000 0.269 136 E C -0.750 175.765 176.600 -0.142 0.000 0.899 136 E CA -0.781 55.566 56.400 -0.089 0.000 0.772 136 E CB 2.101 31.814 29.700 0.021 0.000 1.155 136 E HN 0.593 nan 8.360 nan 0.000 0.408 137 A N 1.415 124.090 122.820 -0.240 0.000 2.430 137 A HA 0.631 4.950 4.320 -0.001 0.000 0.300 137 A C -0.098 177.541 177.584 0.092 0.000 1.124 137 A CA -0.754 51.211 52.037 -0.121 0.000 0.766 137 A CB 0.882 19.715 19.000 -0.278 0.000 1.328 137 A HN 0.590 nan 8.150 nan 0.000 0.424 138 T N -0.978 113.687 114.554 0.185 0.000 2.934 138 T HA 0.416 4.766 4.350 -0.001 0.000 0.306 138 T C 0.318 175.179 174.700 0.270 0.000 1.042 138 T CA 0.377 62.622 62.100 0.243 0.000 1.145 138 T CB -0.878 68.192 68.868 0.337 0.000 0.982 138 T HN 1.799 nan 8.240 nan 0.000 0.544 139 C N 1.154 120.445 119.300 -0.016 0.000 3.173 139 C HA 0.880 5.339 4.460 -0.001 0.000 0.310 139 C C -0.754 173.942 174.990 -0.489 0.000 1.306 139 C CA -1.083 57.758 59.018 -0.296 0.000 1.426 139 C CB 0.949 28.777 27.740 0.147 0.000 1.800 139 C HN 1.024 nan 8.230 nan 0.000 0.470 140 E N 0.207 119.967 120.200 -0.733 0.000 2.249 140 E HA 0.499 4.848 4.350 -0.001 0.000 0.263 140 E C -0.622 175.712 176.600 -0.444 0.000 0.950 140 E CA -0.405 55.703 56.400 -0.487 0.000 0.827 140 E CB 1.352 30.710 29.700 -0.570 0.000 1.220 140 E HN 0.805 nan 8.360 nan 0.000 0.411 141 E N 0.446 120.349 120.200 -0.495 0.000 2.384 141 E HA 0.256 4.605 4.350 -0.001 0.000 0.266 141 E C 0.399 176.671 176.600 -0.547 0.000 1.012 141 E CA 1.029 56.892 56.400 -0.895 0.000 0.901 141 E CB 0.222 29.595 29.700 -0.545 0.000 0.967 141 E HN 0.703 nan 8.360 nan 0.000 0.435 142 G N 4.367 112.834 108.800 -0.555 0.000 2.179 142 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.260 142 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.260 142 G C 0.333 175.132 174.900 -0.168 0.000 0.977 142 G CA 0.180 45.119 45.100 -0.268 0.000 0.641 142 G HN 0.808 nan 8.290 nan 0.000 0.533 143 N N 0.007 118.588 118.700 -0.200 0.000 2.614 143 N HA -0.115 4.624 4.740 -0.001 0.000 0.276 143 N C -1.548 173.951 175.510 -0.018 0.000 1.119 143 N CA 1.175 54.190 53.050 -0.058 0.000 0.742 143 N CB -0.377 38.157 38.487 0.079 0.000 0.900 143 N HN 0.607 nan 8.380 nan 0.000 0.549 144 P HA 0.099 nan 4.420 nan 0.000 0.266 144 P C -1.586 175.747 177.300 0.057 0.000 1.195 144 P CA -0.889 62.211 63.100 -0.000 0.000 0.768 144 P CB 0.300 32.000 31.700 0.000 0.000 0.838 145 P HA -0.102 nan 4.420 nan 0.000 0.219 145 P C 0.580 177.913 177.300 0.054 0.000 1.150 145 P CA 1.546 64.677 63.100 0.051 0.000 0.814 145 P CB 0.342 32.061 31.700 0.031 0.000 0.787 146 E N -1.209 119.022 120.200 0.052 0.000 2.501 146 E HA 0.112 4.461 4.350 -0.001 0.000 0.200 146 E C 0.109 176.725 176.600 0.026 0.000 1.016 146 E CA -0.777 55.639 56.400 0.027 0.000 0.921 146 E CB -0.442 29.261 29.700 0.005 0.000 1.034 146 E HN 0.280 nan 8.360 nan 0.000 0.468 147 F N 2.009 121.900 119.950 -0.099 0.000 2.538 147 F HA 0.045 4.571 4.527 -0.001 0.000 0.371 147 F C 0.238 175.909 175.800 -0.216 0.000 1.087 147 F CA -0.474 57.425 58.000 -0.169 0.000 1.250 147 F CB 0.687 39.547 39.000 -0.233 0.000 1.110 147 F HN -0.321 nan 8.300 nan 0.000 0.570 148 V N 6.848 126.249 119.914 -0.855 0.000 2.389 148 V HA 0.071 4.191 4.120 -0.001 0.000 0.264 148 V C -0.124 175.569 176.094 -0.668 0.000 1.049 148 V CA -0.411 61.545 62.300 -0.574 0.000 0.932 148 V CB -0.298 31.272 31.823 -0.422 0.000 1.011 148 V HN 0.667 nan 8.190 nan 0.000 0.475 149 H N 3.163 122.141 119.070 -0.152 0.000 2.652 149 H HA 0.451 5.006 4.556 -0.001 0.000 0.349 149 H C -0.030 175.279 175.328 -0.032 0.000 1.099 149 H CA 0.158 56.251 56.048 0.075 0.000 1.417 149 H CB 0.743 30.641 29.762 0.226 0.000 1.457 149 H HN 0.680 nan 8.280 nan 0.000 0.568 150 E N 2.233 122.504 120.200 0.118 0.000 2.256 150 E HA 0.269 4.618 4.350 -0.001 0.000 0.268 150 E C -0.498 176.082 176.600 -0.034 0.000 0.877 150 E CA -0.595 55.793 56.400 -0.020 0.000 0.757 150 E CB 2.246 31.925 29.700 -0.036 0.000 1.183 150 E HN 0.430 nan 8.360 nan 0.000 0.418 151 I N 4.236 124.699 120.570 -0.178 0.000 2.741 151 I HA -0.079 4.090 4.170 -0.001 0.000 0.288 151 I C 1.141 177.272 176.117 0.024 0.000 1.192 151 I CA 0.830 62.027 61.300 -0.172 0.000 1.426 151 I CB 0.144 37.915 38.000 -0.383 0.000 1.367 151 I HN 0.632 nan 8.210 nan 0.000 0.563 152 I N 1.802 122.420 120.570 0.081 0.000 4.327 152 I HA 0.416 4.585 4.170 -0.001 0.000 0.331 152 I C 0.394 176.678 176.117 0.278 0.000 1.348 152 I CA -0.053 61.346 61.300 0.165 0.000 1.152 152 I CB 0.400 38.471 38.000 0.119 0.000 1.151 152 I HN 0.532 nan 8.210 nan 0.000 0.410 153 E N 1.479 121.826 120.200 0.243 0.000 2.278 153 E HA 0.356 4.706 4.350 -0.001 0.000 0.272 153 E C -1.871 174.904 176.600 0.291 0.000 0.890 153 E CA -0.686 55.856 56.400 0.236 0.000 0.770 153 E CB 2.143 31.958 29.700 0.192 0.000 1.212 153 E HN 0.270 nan 8.360 nan 0.000 0.415 154 F N 7.092 127.115 119.950 0.123 0.000 2.363 154 F HA 0.430 4.956 4.527 -0.001 0.000 0.366 154 F C -2.293 173.520 175.800 0.021 0.000 1.083 154 F CA -2.285 55.834 58.000 0.200 0.000 1.176 154 F CB 1.131 40.306 39.000 0.292 0.000 1.432 154 F HN 0.277 nan 8.300 nan 0.000 0.482 155 P HA 0.258 nan 4.420 nan 0.000 0.288 155 P C -1.216 176.219 177.300 0.226 0.000 1.267 155 P CA -0.304 62.882 63.100 0.143 0.000 0.815 155 P CB 2.583 34.298 31.700 0.024 0.000 0.989 156 V N 3.687 123.716 119.914 0.191 0.000 2.487 156 V HA 0.290 4.409 4.120 -0.001 0.000 0.298 156 V C -0.019 176.126 176.094 0.085 0.000 1.028 156 V CA -0.712 61.675 62.300 0.145 0.000 0.860 156 V CB 2.236 34.125 31.823 0.109 0.000 0.991 156 V HN 0.250 nan 8.190 nan 0.000 0.427 157 V N 6.168 126.111 119.914 0.049 0.000 2.326 157 V HA 0.396 4.515 4.120 -0.001 0.000 0.281 157 V C -0.376 175.734 176.094 0.028 0.000 1.015 157 V CA -0.486 61.832 62.300 0.030 0.000 0.823 157 V CB 1.537 33.369 31.823 0.016 0.000 1.009 157 V HN 0.665 nan 8.190 nan 0.000 0.436 158 L N 6.409 127.639 121.223 0.013 0.000 2.265 158 L HA 0.569 4.908 4.340 -0.001 0.000 0.288 158 L C -0.571 176.347 176.870 0.080 0.000 1.058 158 L CA -0.063 54.788 54.840 0.018 0.000 0.809 158 L CB 1.255 43.261 42.059 -0.088 0.000 1.179 158 L HN 0.626 nan 8.230 nan 0.000 0.429 159 L N 5.462 126.761 121.223 0.126 0.000 2.287 159 L HA 0.481 4.820 4.340 -0.001 0.000 0.287 159 L C -0.343 176.599 176.870 0.120 0.000 1.022 159 L CA -0.131 54.768 54.840 0.099 0.000 0.814 159 L CB 1.224 43.311 42.059 0.046 0.000 1.217 159 L HN 0.734 nan 8.230 nan 0.000 0.420 160 N N 2.324 121.036 118.700 0.021 0.000 2.470 160 N HA 0.071 4.810 4.740 -0.001 0.000 0.268 160 N C 0.750 176.098 175.510 -0.270 0.000 1.136 160 N CA 0.336 53.202 53.050 -0.306 0.000 0.961 160 N CB 1.130 39.474 38.487 -0.239 0.000 1.067 160 N HN 0.781 nan 8.380 nan 0.000 0.468 161 T N 2.057 116.346 114.554 -0.441 0.000 3.067 161 T HA 0.034 4.384 4.350 -0.001 0.000 0.257 161 T C 0.960 175.432 174.700 -0.379 0.000 1.105 161 T CA 0.829 62.705 62.100 -0.373 0.000 1.104 161 T CB -0.111 68.518 68.868 -0.398 0.000 0.925 161 T HN 0.557 nan 8.240 nan 0.000 0.498 162 H N 0.102 119.099 119.070 -0.123 0.000 2.388 162 H HA 0.121 4.676 4.556 -0.001 0.000 0.304 162 H C 2.693 177.990 175.328 -0.053 0.000 1.049 162 H CA 1.822 57.824 56.048 -0.076 0.000 1.371 162 H CB -0.674 29.037 29.762 -0.086 0.000 1.436 162 H HN 0.456 nan 8.280 nan 0.000 0.544 163 T N -0.555 114.024 114.554 0.042 0.000 3.067 163 T HA 0.011 4.360 4.350 -0.001 0.000 0.261 163 T C 1.177 175.879 174.700 0.003 0.000 1.110 163 T CA 0.250 62.363 62.100 0.021 0.000 1.113 163 T CB -0.153 68.720 68.868 0.008 0.000 0.917 163 T HN 0.085 nan 8.240 nan 0.000 0.499 164 L N 0.383 121.593 121.223 -0.022 0.000 4.429 164 L HA -0.160 4.179 4.340 -0.001 0.000 0.422 164 L C -0.014 176.853 176.870 -0.006 0.000 1.149 164 L CA 0.833 55.663 54.840 -0.016 0.000 0.972 164 L CB -2.094 39.967 42.059 0.002 0.000 2.059 164 L HN 0.577 nan 8.230 nan 0.000 0.870 165 E N -0.699 119.498 120.200 -0.005 0.000 2.214 165 E HA 0.544 4.893 4.350 -0.001 0.000 0.274 165 E C 0.298 176.906 176.600 0.013 0.000 0.977 165 E CA -1.010 55.393 56.400 0.005 0.000 0.827 165 E CB 1.252 30.958 29.700 0.009 0.000 1.130 165 E HN 0.172 nan 8.360 nan 0.000 0.394 166 I N 2.833 123.412 120.570 0.014 0.000 2.494 166 I HA -0.055 4.114 4.170 -0.001 0.000 0.289 166 I C 1.243 177.376 176.117 0.027 0.000 1.106 166 I CA 0.530 61.843 61.300 0.022 0.000 1.369 166 I CB 0.266 38.272 38.000 0.010 0.000 1.410 166 I HN 0.611 nan 8.210 nan 0.000 0.523 167 E N 3.333 123.562 120.200 0.049 0.000 2.230 167 E HA -0.023 4.326 4.350 -0.001 0.000 0.192 167 E C -0.435 176.164 176.600 -0.001 0.000 0.987 167 E CA 0.738 57.162 56.400 0.040 0.000 0.841 167 E CB 0.356 30.117 29.700 0.102 0.000 0.783 167 E HN 0.608 nan 8.360 nan 0.000 0.481 168 D N -0.313 120.082 120.400 -0.010 0.000 2.970 168 D HA 0.119 4.758 4.640 -0.001 0.000 0.230 168 D C -1.128 175.175 176.300 0.005 0.000 1.276 168 D CA -0.240 53.746 54.000 -0.024 0.000 0.910 168 D CB 1.923 42.673 40.800 -0.084 0.000 1.590 168 D HN -0.082 nan 8.370 nan 0.000 0.551 169 T N -0.445 114.125 114.554 0.027 0.000 2.856 169 T HA 0.784 5.133 4.350 -0.001 0.000 0.283 169 T C -1.142 173.626 174.700 0.114 0.000 1.008 169 T CA -0.752 61.376 62.100 0.046 0.000 0.997 169 T CB 0.820 69.696 68.868 0.012 0.000 0.992 169 T HN 0.218 nan 8.240 nan 0.000 0.454 170 F N 2.259 122.160 119.950 -0.082 0.000 2.588 170 F HA 0.555 5.082 4.527 -0.001 0.000 0.318 170 F C -1.060 174.677 175.800 -0.105 0.000 1.155 170 F CA -0.558 57.379 58.000 -0.104 0.000 0.967 170 F CB 2.087 41.005 39.000 -0.136 0.000 1.236 170 F HN 0.833 nan 8.300 nan 0.000 0.455 171 Q N 5.704 125.029 119.800 -0.791 0.000 2.292 171 Q HA 0.427 4.767 4.340 -0.001 0.000 0.270 171 Q C -1.811 173.678 176.000 -0.852 0.000 1.024 171 Q CA -0.743 54.667 55.803 -0.655 0.000 0.768 171 Q CB 1.887 30.368 28.738 -0.428 0.000 1.250 171 Q HN 0.660 nan 8.270 nan 0.000 0.447 172 Q N 2.662 122.068 119.800 -0.657 0.000 2.356 172 Q HA 0.339 4.679 4.340 -0.001 0.000 0.270 172 Q C -1.421 174.419 176.000 -0.267 0.000 1.058 172 Q CA -0.514 55.030 55.803 -0.431 0.000 0.802 172 Q CB 1.789 30.376 28.738 -0.252 0.000 1.303 172 Q HN 0.604 nan 8.270 nan 0.000 0.444 173 Y N 0.065 120.363 120.300 -0.005 0.000 2.354 173 Y HA 0.434 4.983 4.550 -0.001 0.000 0.322 173 Y C 0.372 176.325 175.900 0.089 0.000 1.253 173 Y CA -0.598 57.532 58.100 0.050 0.000 1.272 173 Y CB 1.175 39.649 38.460 0.022 0.000 1.255 173 Y HN 0.189 nan 8.280 nan 0.000 0.500 174 V N 2.664 122.764 119.914 0.310 0.000 2.588 174 V HA 0.429 4.548 4.120 -0.001 0.000 0.304 174 V C -0.384 175.819 176.094 0.181 0.000 1.042 174 V CA -1.418 61.030 62.300 0.246 0.000 0.877 174 V CB 1.702 33.710 31.823 0.308 0.000 0.996 174 V HN 0.637 nan 8.190 nan 0.000 0.425 175 R N 6.210 126.798 120.500 0.147 0.000 2.242 175 R HA 0.348 4.688 4.340 -0.001 0.000 0.334 175 R C -2.355 174.004 176.300 0.098 0.000 1.071 175 R CA -1.396 54.765 56.100 0.103 0.000 0.922 175 R CB 0.990 31.340 30.300 0.083 0.000 1.023 175 R HN 0.498 nan 8.270 nan 0.000 0.458 176 P HA 0.071 nan 4.420 nan 0.000 0.274 176 P C -0.773 176.551 177.300 0.040 0.000 1.231 176 P CA 0.031 63.163 63.100 0.053 0.000 0.790 176 P CB 1.069 32.797 31.700 0.045 0.000 0.951 177 E N 0.721 120.936 120.200 0.025 0.000 2.539 177 E HA 0.086 4.435 4.350 -0.001 0.000 0.215 177 E C 1.201 177.799 176.600 -0.004 0.000 0.965 177 E CA -0.156 56.256 56.400 0.020 0.000 1.019 177 E CB 0.293 30.015 29.700 0.036 0.000 1.059 177 E HN 0.321 nan 8.360 nan 0.000 0.496 178 I N 0.635 121.187 120.570 -0.030 0.000 3.025 178 I HA -0.015 4.155 4.170 -0.001 0.000 0.236 178 I C 0.581 176.661 176.117 -0.061 0.000 1.063 178 I CA 0.886 62.148 61.300 -0.063 0.000 1.476 178 I CB -0.854 37.076 38.000 -0.117 0.000 1.331 178 I HN -0.077 nan 8.210 nan 0.000 0.457 179 N N 1.361 120.019 118.700 -0.071 0.000 3.324 179 N HA 0.063 4.802 4.740 -0.001 0.000 0.302 179 N C 1.302 176.833 175.510 0.036 0.000 1.360 179 N CA -0.003 53.039 53.050 -0.013 0.000 1.190 179 N CB 0.475 38.963 38.487 0.001 0.000 1.462 179 N HN 0.334 nan 8.380 nan 0.000 0.532 180 T N -1.959 112.608 114.554 0.022 0.000 2.737 180 T HA -0.274 4.076 4.350 -0.001 0.000 0.269 180 T C 1.053 175.774 174.700 0.036 0.000 1.040 180 T CA 1.150 63.267 62.100 0.028 0.000 1.142 180 T CB -0.063 68.817 68.868 0.021 0.000 0.861 180 T HN 0.212 nan 8.240 nan 0.000 0.456 181 Q N 1.143 120.966 119.800 0.038 0.000 2.307 181 Q HA 0.525 4.864 4.340 -0.001 0.000 0.259 181 Q C -0.525 175.508 176.000 0.055 0.000 0.998 181 Q CA -0.260 55.566 55.803 0.037 0.000 0.923 181 Q CB 0.476 29.233 28.738 0.031 0.000 1.196 181 Q HN 0.565 nan 8.270 nan 0.000 0.416 182 L N 1.752 123.000 121.223 0.041 0.000 2.473 182 L HA 0.227 4.566 4.340 -0.001 0.000 0.268 182 L C 0.624 177.516 176.870 0.036 0.000 1.215 182 L CA -0.349 54.518 54.840 0.045 0.000 0.823 182 L CB 0.551 42.619 42.059 0.016 0.000 1.099 182 L HN 0.686 nan 8.230 nan 0.000 0.483 183 S N -0.550 115.171 115.700 0.035 0.000 2.632 183 S HA 0.133 4.602 4.470 -0.001 0.000 0.271 183 S C 0.515 175.136 174.600 0.035 0.000 1.260 183 S CA -0.772 57.447 58.200 0.032 0.000 1.010 183 S CB 1.491 64.701 63.200 0.017 0.000 0.965 183 S HN 0.595 nan 8.310 nan 0.000 0.534 184 D N 0.798 121.224 120.400 0.043 0.000 2.116 184 D HA -0.113 4.527 4.640 -0.001 0.000 0.193 184 D C 1.351 177.682 176.300 0.052 0.000 0.998 184 D CA 1.454 55.476 54.000 0.037 0.000 0.836 184 D CB -0.450 40.375 40.800 0.042 0.000 0.951 184 D HN 0.656 nan 8.370 nan 0.000 0.449 185 F N 0.833 120.755 119.950 -0.046 0.000 2.095 185 F HA -0.260 4.266 4.527 -0.001 0.000 0.298 185 F C 2.520 178.294 175.800 -0.044 0.000 1.104 185 F CA 1.480 59.452 58.000 -0.046 0.000 1.232 185 F CB -0.656 38.309 39.000 -0.060 0.000 0.987 185 F HN 0.081 nan 8.300 nan 0.000 0.475 186 C N 1.029 120.339 119.300 0.017 0.000 2.398 186 C HA -0.219 4.240 4.460 -0.001 0.000 0.276 186 C C 2.773 177.678 174.990 -0.141 0.000 1.222 186 C CA 1.681 60.657 59.018 -0.071 0.000 1.746 186 C CB -1.471 26.282 27.740 0.021 0.000 2.039 186 C HN 0.602 nan 8.230 nan 0.000 0.470 187 I N 0.310 120.822 120.570 -0.096 0.000 2.226 187 I HA -0.167 4.002 4.170 -0.001 0.000 0.245 187 I C 2.831 178.867 176.117 -0.135 0.000 1.100 187 I CA 1.924 63.166 61.300 -0.096 0.000 1.374 187 I CB -0.560 37.402 38.000 -0.063 0.000 1.057 187 I HN 0.363 nan 8.210 nan 0.000 0.413 188 S N 0.586 116.180 115.700 -0.177 0.000 2.383 188 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 188 S C 1.888 176.325 174.600 -0.272 0.000 1.026 188 S CA 1.243 59.323 58.200 -0.199 0.000 0.981 188 S CB -0.197 62.891 63.200 -0.187 0.000 0.818 188 S HN 0.310 nan 8.310 nan 0.000 0.472 189 L N 1.408 122.370 121.223 -0.435 0.000 1.993 189 L HA 0.015 4.355 4.340 -0.001 0.000 0.206 189 L C 2.702 179.445 176.870 -0.212 0.000 1.074 189 L CA 2.547 57.137 54.840 -0.417 0.000 0.746 189 L CB -1.210 40.453 42.059 -0.661 0.000 0.896 189 L HN 0.492 nan 8.230 nan 0.000 0.435 190 T N -3.042 111.415 114.554 -0.162 0.000 2.985 190 T HA 0.140 4.489 4.350 -0.001 0.000 0.266 190 T C 1.436 176.110 174.700 -0.044 0.000 1.076 190 T CA 0.486 62.544 62.100 -0.069 0.000 1.135 190 T CB -0.756 68.094 68.868 -0.029 0.000 0.890 190 T HN 0.760 nan 8.240 nan 0.000 0.480 191 G N 1.484 110.239 108.800 -0.075 0.000 2.225 191 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.264 191 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.264 191 G C -0.119 174.747 174.900 -0.057 0.000 1.060 191 G CA 0.122 45.188 45.100 -0.057 0.000 0.833 191 G HN 0.692 nan 8.290 nan 0.000 0.498 192 I N 1.858 122.377 120.570 -0.086 0.000 2.382 192 I HA 0.320 4.489 4.170 -0.001 0.000 0.285 192 I C 1.052 177.072 176.117 -0.162 0.000 1.007 192 I CA -0.482 60.718 61.300 -0.165 0.000 1.142 192 I CB 1.548 39.452 38.000 -0.159 0.000 1.289 192 I HN 0.281 nan 8.210 nan 0.000 0.453 193 T N 1.088 115.533 114.554 -0.181 0.000 2.898 193 T HA 0.069 4.419 4.350 -0.001 0.000 0.301 193 T C 0.822 175.446 174.700 -0.127 0.000 1.049 193 T CA -0.404 61.620 62.100 -0.127 0.000 1.095 193 T CB 1.645 70.449 68.868 -0.107 0.000 0.976 193 T HN 0.578 nan 8.240 nan 0.000 0.539 194 Q N 0.648 120.401 119.800 -0.078 0.000 2.135 194 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 194 Q C 1.803 177.767 176.000 -0.061 0.000 0.981 194 Q CA 2.334 58.103 55.803 -0.057 0.000 0.856 194 Q CB -0.765 27.954 28.738 -0.032 0.000 0.902 194 Q HN 0.951 nan 8.270 nan 0.000 0.425 195 D N -0.861 119.500 120.400 -0.065 0.000 2.149 195 D HA -0.212 4.427 4.640 -0.001 0.000 0.198 195 D C 1.689 177.945 176.300 -0.074 0.000 0.990 195 D CA 1.525 55.492 54.000 -0.056 0.000 0.839 195 D CB 0.019 40.790 40.800 -0.049 0.000 0.948 195 D HN 0.435 nan 8.370 nan 0.000 0.460 196 Q N -0.477 119.238 119.800 -0.140 0.000 2.016 196 Q HA -0.106 4.233 4.340 -0.001 0.000 0.200 196 Q C 2.519 178.437 176.000 -0.136 0.000 0.978 196 Q CA 1.896 57.573 55.803 -0.211 0.000 0.833 196 Q CB -0.104 28.318 28.738 -0.526 0.000 0.895 196 Q HN 0.446 nan 8.270 nan 0.000 0.427 197 V N -1.170 118.670 119.914 -0.124 0.000 2.626 197 V HA -0.187 3.932 4.120 -0.001 0.000 0.252 197 V C 1.249 177.349 176.094 0.010 0.000 1.067 197 V CA 1.794 64.080 62.300 -0.023 0.000 1.081 197 V CB -0.482 31.336 31.823 -0.008 0.000 0.686 197 V HN 0.134 nan 8.190 nan 0.000 0.468 198 D N 1.096 121.492 120.400 -0.008 0.000 2.117 198 D HA -0.083 4.557 4.640 -0.001 0.000 0.198 198 D C 2.398 178.708 176.300 0.017 0.000 0.982 198 D CA 1.472 55.475 54.000 0.006 0.000 0.828 198 D CB -0.255 40.543 40.800 -0.004 0.000 0.967 198 D HN 0.485 nan 8.370 nan 0.000 0.464 199 R N 0.517 121.025 120.500 0.013 0.000 2.276 199 R HA 0.233 4.573 4.340 -0.001 0.000 0.203 199 R C 0.889 177.217 176.300 0.047 0.000 1.017 199 R CA 0.044 56.159 56.100 0.026 0.000 1.010 199 R CB 0.196 30.508 30.300 0.020 0.000 0.900 199 R HN 0.018 nan 8.270 nan 0.000 0.469 200 A N 1.251 124.109 122.820 0.064 0.000 2.313 200 A HA 0.153 4.472 4.320 -0.001 0.000 0.261 200 A C -0.411 177.225 177.584 0.088 0.000 1.090 200 A CA -0.507 51.590 52.037 0.099 0.000 0.807 200 A CB 0.402 19.490 19.000 0.147 0.000 1.055 200 A HN -0.021 nan 8.150 nan 0.000 0.492 201 D N 0.125 120.582 120.400 0.094 0.000 2.383 201 D HA 0.429 5.068 4.640 -0.001 0.000 0.248 201 D C 0.786 177.154 176.300 0.113 0.000 1.170 201 D CA 0.447 54.498 54.000 0.086 0.000 0.977 201 D CB 0.810 41.651 40.800 0.068 0.000 1.120 201 D HN 0.680 nan 8.370 nan 0.000 0.481 202 T N -1.487 113.134 114.554 0.111 0.000 2.900 202 T HA 0.023 4.373 4.350 -0.001 0.000 0.307 202 T C 1.302 176.110 174.700 0.179 0.000 1.065 202 T CA -0.541 61.648 62.100 0.149 0.000 1.105 202 T CB 0.267 69.221 68.868 0.142 0.000 0.979 202 T HN 0.285 nan 8.240 nan 0.000 0.544 203 F N 4.068 124.075 119.950 0.095 0.000 2.065 203 F HA 0.012 4.539 4.527 -0.001 0.000 0.298 203 F C -0.706 175.161 175.800 0.111 0.000 1.112 203 F CA 1.395 59.460 58.000 0.108 0.000 1.212 203 F CB -1.379 37.658 39.000 0.061 0.000 0.975 203 F HN 0.487 nan 8.300 nan 0.000 0.476 204 P HA -0.265 nan 4.420 nan 0.000 0.216 204 P C 1.344 178.579 177.300 -0.107 0.000 1.157 204 P CA 2.271 65.329 63.100 -0.070 0.000 0.880 204 P CB -0.314 31.458 31.700 0.119 0.000 0.791 205 Q N -0.625 119.166 119.800 -0.015 0.000 2.096 205 Q HA -0.110 4.230 4.340 -0.001 0.000 0.204 205 Q C 2.332 178.296 176.000 -0.061 0.000 0.982 205 Q CA 1.364 57.158 55.803 -0.015 0.000 0.850 205 Q CB -0.712 28.044 28.738 0.030 0.000 0.901 205 Q HN 0.104 nan 8.270 nan 0.000 0.422 206 V N 0.776 120.641 119.914 -0.081 0.000 2.307 206 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 206 V C 2.139 178.105 176.094 -0.213 0.000 1.045 206 V CA 1.408 63.662 62.300 -0.078 0.000 1.024 206 V CB -0.491 31.350 31.823 0.030 0.000 0.651 206 V HN 0.317 nan 8.190 nan 0.000 0.449 207 L N 0.789 121.789 121.223 -0.372 0.000 2.042 207 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 207 L C 2.457 179.193 176.870 -0.224 0.000 1.076 207 L CA 2.479 57.123 54.840 -0.326 0.000 0.749 207 L CB -0.816 40.985 42.059 -0.429 0.000 0.893 207 L HN 0.347 nan 8.230 nan 0.000 0.432 208 K N 0.046 120.336 120.400 -0.183 0.000 2.044 208 K HA -0.224 4.095 4.320 -0.001 0.000 0.210 208 K C 2.039 178.528 176.600 -0.184 0.000 1.049 208 K CA 1.951 58.150 56.287 -0.146 0.000 0.927 208 K CB -0.265 32.177 32.500 -0.097 0.000 0.713 208 K HN 0.349 nan 8.250 nan 0.000 0.443 209 K N -0.109 120.186 120.400 -0.175 0.000 2.026 209 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 209 K C 2.052 178.389 176.600 -0.438 0.000 1.048 209 K CA 1.571 57.734 56.287 -0.205 0.000 0.929 209 K CB -0.283 32.208 32.500 -0.014 0.000 0.713 209 K HN -0.010 nan 8.250 nan 0.000 0.439 210 V N 1.845 121.478 119.914 -0.468 0.000 2.332 210 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 210 V C 2.202 177.997 176.094 -0.498 0.000 1.055 210 V CA 1.707 63.626 62.300 -0.636 0.000 1.038 210 V CB -0.386 30.956 31.823 -0.801 0.000 0.651 210 V HN 0.267 nan 8.190 nan 0.000 0.450 211 I N -0.009 120.339 120.570 -0.370 0.000 2.226 211 I HA -0.229 3.941 4.170 -0.001 0.000 0.245 211 I C 2.225 178.137 176.117 -0.342 0.000 1.100 211 I CA 1.559 62.646 61.300 -0.356 0.000 1.374 211 I CB -0.497 37.345 38.000 -0.263 0.000 1.057 211 I HN 0.293 nan 8.210 nan 0.000 0.413 212 D N 0.642 120.857 120.400 -0.308 0.000 2.158 212 D HA -0.200 4.439 4.640 -0.001 0.000 0.197 212 D C 2.157 178.263 176.300 -0.324 0.000 0.995 212 D CA 1.086 54.921 54.000 -0.274 0.000 0.846 212 D CB -0.198 40.460 40.800 -0.236 0.000 0.941 212 D HN 0.258 nan 8.370 nan 0.000 0.456 213 L N -0.197 120.760 121.223 -0.443 0.000 2.072 213 L HA -0.079 4.261 4.340 -0.001 0.000 0.205 213 L C 2.110 178.739 176.870 -0.402 0.000 1.079 213 L CA 0.906 55.467 54.840 -0.465 0.000 0.752 213 L CB -0.141 41.512 42.059 -0.677 0.000 0.906 213 L HN 0.098 nan 8.230 nan 0.000 0.436 214 M N -0.712 118.634 119.600 -0.424 0.000 2.175 214 M HA -0.219 4.261 4.480 -0.001 0.000 0.264 214 M C 2.078 178.147 176.300 -0.385 0.000 1.063 214 M CA 1.607 56.638 55.300 -0.447 0.000 1.119 214 M CB -0.217 32.074 32.600 -0.515 0.000 1.377 214 M HN 0.079 nan 8.290 nan 0.000 0.415 215 K N 0.182 120.392 120.400 -0.316 0.000 2.103 215 K HA -0.099 4.220 4.320 -0.001 0.000 0.204 215 K C 1.845 178.331 176.600 -0.189 0.000 1.052 215 K CA 0.888 57.037 56.287 -0.230 0.000 0.945 215 K CB -0.137 32.247 32.500 -0.193 0.000 0.722 215 K HN 0.110 nan 8.250 nan 0.000 0.443 216 L N 1.316 122.413 121.223 -0.209 0.000 2.093 216 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 216 L C 1.311 178.081 176.870 -0.167 0.000 1.085 216 L CA 1.795 56.532 54.840 -0.171 0.000 0.755 216 L CB -0.040 41.908 42.059 -0.185 0.000 0.904 216 L HN -0.062 nan 8.230 nan 0.000 0.435 217 K N 0.325 120.579 120.400 -0.242 0.000 2.458 217 K HA 0.096 4.415 4.320 -0.001 0.000 0.194 217 K C 0.055 176.535 176.600 -0.200 0.000 1.024 217 K CA 0.075 56.189 56.287 -0.289 0.000 1.108 217 K CB -0.136 32.072 32.500 -0.486 0.000 0.846 217 K HN 0.393 nan 8.250 nan 0.000 0.518 218 E N 0.702 120.831 120.200 -0.119 0.000 2.637 218 E HA -0.196 4.153 4.350 -0.001 0.000 0.265 218 E C -0.705 175.909 176.600 0.023 0.000 1.073 218 E CA 0.144 56.546 56.400 0.004 0.000 0.778 218 E CB -1.994 27.795 29.700 0.148 0.000 1.362 218 E HN 0.292 nan 8.360 nan 0.000 0.413 219 L N 0.299 121.393 121.223 -0.214 0.000 2.410 219 L HA 0.210 4.549 4.340 -0.001 0.000 0.273 219 L C 1.768 178.527 176.870 -0.184 0.000 1.144 219 L CA 1.129 55.741 54.840 -0.380 0.000 0.863 219 L CB 0.520 41.937 42.059 -1.070 0.000 1.140 219 L HN 0.447 nan 8.230 nan 0.000 0.463 220 G N 1.694 110.622 108.800 0.212 0.000 2.299 220 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.237 220 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.237 220 G C 0.853 175.852 174.900 0.164 0.000 1.027 220 G CA 0.749 46.060 45.100 0.352 0.000 0.619 220 G HN 0.684 nan 8.290 nan 0.000 0.513 221 T N -1.567 113.033 114.554 0.077 0.000 2.967 221 T HA 0.269 4.619 4.350 -0.001 0.000 0.238 221 T C 1.966 176.654 174.700 -0.021 0.000 1.024 221 T CA 1.749 63.863 62.100 0.023 0.000 1.234 221 T CB -0.059 68.805 68.868 -0.008 0.000 0.931 221 T HN 0.361 nan 8.240 nan 0.000 0.417 222 K N -0.456 119.897 120.400 -0.078 0.000 2.262 222 K HA 0.168 4.488 4.320 -0.001 0.000 0.200 222 K C -0.555 175.793 176.600 -0.419 0.000 1.049 222 K CA 0.237 56.348 56.287 -0.293 0.000 0.979 222 K CB 0.216 32.449 32.500 -0.445 0.000 0.773 222 K HN 0.447 nan 8.250 nan 0.000 0.474 223 Y N 0.917 121.275 120.300 0.096 0.000 2.409 223 Y HA 0.336 4.885 4.550 -0.001 0.000 0.343 223 Y C -0.562 175.468 175.900 0.217 0.000 0.973 223 Y CA -1.114 57.086 58.100 0.166 0.000 1.064 223 Y CB 1.625 40.264 38.460 0.298 0.000 1.207 223 Y HN -0.309 nan 8.280 nan 0.000 0.452 224 K N 3.282 123.870 120.400 0.314 0.000 2.298 224 K HA 0.326 4.645 4.320 -0.001 0.000 0.280 224 K C -1.213 175.662 176.600 0.457 0.000 1.032 224 K CA -0.259 56.179 56.287 0.251 0.000 0.958 224 K CB 0.656 33.076 32.500 -0.133 0.000 0.978 224 K HN 0.714 nan 8.250 nan 0.000 0.472 225 Y N -1.458 119.033 120.300 0.318 0.000 2.670 225 Y HA 0.591 5.140 4.550 -0.001 0.000 0.334 225 Y C -1.154 174.834 175.900 0.146 0.000 1.185 225 Y CA -1.081 57.176 58.100 0.261 0.000 1.053 225 Y CB 1.392 39.970 38.460 0.197 0.000 1.298 225 Y HN 0.562 nan 8.280 nan 0.000 0.459 226 S N 1.355 116.912 115.700 -0.238 0.000 2.565 226 S HA 0.656 5.125 4.470 -0.001 0.000 0.269 226 S C -1.739 172.844 174.600 -0.028 0.000 1.153 226 S CA -1.141 56.841 58.200 -0.364 0.000 0.835 226 S CB 1.307 64.111 63.200 -0.659 0.000 1.122 226 S HN 0.919 nan 8.310 nan 0.000 0.462 227 L N 1.623 122.899 121.223 0.089 0.000 2.371 227 L HA 0.581 4.920 4.340 -0.001 0.000 0.272 227 L C -0.505 176.453 176.870 0.147 0.000 1.124 227 L CA -0.690 54.257 54.840 0.178 0.000 0.816 227 L CB 0.847 43.045 42.059 0.232 0.000 1.129 227 L HN 0.681 nan 8.230 nan 0.000 0.448 228 L N 2.205 123.492 121.223 0.106 0.000 2.385 228 L HA 0.590 4.929 4.340 -0.001 0.000 0.273 228 L C -0.692 176.221 176.870 0.072 0.000 0.990 228 L CA 0.129 55.033 54.840 0.106 0.000 0.821 228 L CB 2.104 44.201 42.059 0.063 0.000 1.279 228 L HN 0.562 nan 8.230 nan 0.000 0.412 229 T N 1.967 116.588 114.554 0.112 0.000 2.893 229 T HA 0.214 4.563 4.350 -0.001 0.000 0.293 229 T C -1.353 173.402 174.700 0.093 0.000 1.027 229 T CA -0.384 61.744 62.100 0.046 0.000 0.988 229 T CB 1.613 70.444 68.868 -0.061 0.000 1.043 229 T HN 0.589 nan 8.240 nan 0.000 0.461 230 D N 1.797 122.232 120.400 0.058 0.000 2.422 230 D HA 0.511 5.150 4.640 -0.001 0.000 0.227 230 D C 0.813 177.151 176.300 0.063 0.000 1.190 230 D CA 1.104 55.136 54.000 0.054 0.000 0.905 230 D CB -0.507 40.310 40.800 0.029 0.000 1.034 230 D HN 0.942 nan 8.370 nan 0.000 0.507 231 G N 2.234 111.083 108.800 0.082 0.000 2.582 231 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.222 231 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.222 231 G C 0.455 175.477 174.900 0.203 0.000 1.311 231 G CA -0.066 45.080 45.100 0.075 0.000 0.915 231 G HN 0.399 nan 8.290 nan 0.000 0.528 232 S N -1.029 114.808 115.700 0.228 0.000 2.526 232 S HA 0.169 4.639 4.470 -0.001 0.000 0.220 232 S C 1.486 176.277 174.600 0.317 0.000 1.017 232 S CA 0.782 59.207 58.200 0.376 0.000 0.930 232 S CB 0.068 63.493 63.200 0.375 0.000 0.856 232 S HN 0.537 nan 8.310 nan 0.000 0.497 233 W N 3.312 124.626 121.300 0.024 0.000 2.338 233 W HA -0.083 4.577 4.660 -0.001 0.000 0.304 233 W C 1.400 177.890 176.519 -0.049 0.000 1.212 233 W CA 0.812 58.092 57.345 -0.109 0.000 1.264 233 W CB -1.106 28.327 29.460 -0.044 0.000 1.142 233 W HN 0.335 nan 8.180 nan 0.000 0.512 234 D N -1.063 119.573 120.400 0.392 0.000 2.092 234 D HA -0.234 4.406 4.640 -0.001 0.000 0.193 234 D C 2.152 178.620 176.300 0.280 0.000 0.994 234 D CA 1.991 56.303 54.000 0.520 0.000 0.828 234 D CB -0.499 40.443 40.800 0.238 0.000 0.963 234 D HN -0.084 nan 8.370 nan 0.000 0.450 235 M N 0.067 119.569 119.600 -0.164 0.000 2.191 235 M HA 0.001 4.480 4.480 -0.001 0.000 0.262 235 M C 2.074 178.265 176.300 -0.182 0.000 1.083 235 M CA 1.030 56.120 55.300 -0.350 0.000 1.154 235 M CB -0.535 31.283 32.600 -1.303 0.000 1.344 235 M HN 0.044 nan 8.290 nan 0.000 0.431 236 S N -1.031 114.573 115.700 -0.161 0.000 2.515 236 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 236 S C 1.770 176.304 174.600 -0.109 0.000 0.987 236 S CA 1.190 59.396 58.200 0.009 0.000 0.936 236 S CB -0.025 63.309 63.200 0.223 0.000 0.766 236 S HN 0.521 nan 8.310 nan 0.000 0.528 237 K N -0.717 119.545 120.400 -0.230 0.000 2.537 237 K HA 0.295 4.615 4.320 -0.001 0.000 0.216 237 K C 1.190 177.517 176.600 -0.456 0.000 1.349 237 K CA 0.107 56.116 56.287 -0.464 0.000 0.841 237 K CB -0.368 31.604 32.500 -0.880 0.000 1.659 237 K HN 0.188 nan 8.250 nan 0.000 0.435 238 F N 2.038 121.829 119.950 -0.265 0.000 2.051 238 F HA -0.120 4.406 4.527 -0.001 0.000 0.296 238 F C 2.290 177.797 175.800 -0.489 0.000 1.122 238 F CA 1.050 58.831 58.000 -0.365 0.000 1.201 238 F CB -0.805 37.992 39.000 -0.339 0.000 0.978 238 F HN 0.107 nan 8.300 nan 0.000 0.472 239 L N 0.548 121.571 121.223 -0.333 0.000 2.083 239 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 239 L C 2.045 178.851 176.870 -0.106 0.000 1.083 239 L CA 1.780 56.396 54.840 -0.374 0.000 0.752 239 L CB -1.159 40.782 42.059 -0.196 0.000 0.899 239 L HN 0.272 nan 8.230 nan 0.000 0.433 240 N N -0.443 118.271 118.700 0.023 0.000 2.007 240 N HA -0.273 4.466 4.740 -0.001 0.000 0.197 240 N C 1.982 177.454 175.510 -0.065 0.000 1.050 240 N CA 2.179 55.246 53.050 0.027 0.000 0.856 240 N CB -0.235 38.197 38.487 -0.092 0.000 1.050 240 N HN 0.414 nan 8.380 nan 0.000 0.423 241 I N 0.436 120.924 120.570 -0.138 0.000 2.226 241 I HA -0.251 3.919 4.170 -0.001 0.000 0.245 241 I C 2.655 178.669 176.117 -0.171 0.000 1.100 241 I CA 0.974 62.190 61.300 -0.139 0.000 1.374 241 I CB -0.320 37.599 38.000 -0.135 0.000 1.057 241 I HN 0.338 nan 8.210 nan 0.000 0.413 242 Q N 0.480 120.114 119.800 -0.278 0.000 2.084 242 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 242 Q C 2.311 178.104 176.000 -0.345 0.000 0.978 242 Q CA 2.037 57.574 55.803 -0.443 0.000 0.844 242 Q CB -0.538 27.662 28.738 -0.897 0.000 0.898 242 Q HN 0.536 nan 8.270 nan 0.000 0.426 243 C N 0.338 119.503 119.300 -0.225 0.000 2.429 243 C HA -0.130 4.329 4.460 -0.001 0.000 0.277 243 C C 2.525 177.492 174.990 -0.038 0.000 1.262 243 C CA 0.923 59.899 59.018 -0.070 0.000 1.733 243 C CB -0.907 26.853 27.740 0.032 0.000 2.010 243 C HN 0.608 nan 8.230 nan 0.000 0.483 244 Q N 0.398 120.174 119.800 -0.040 0.000 2.030 244 Q HA -0.180 4.159 4.340 -0.001 0.000 0.204 244 Q C 2.228 178.212 176.000 -0.026 0.000 0.986 244 Q CA 1.459 57.246 55.803 -0.026 0.000 0.843 244 Q CB -0.305 28.409 28.738 -0.040 0.000 0.904 244 Q HN 0.665 nan 8.270 nan 0.000 0.420 245 L N 0.108 121.296 121.223 -0.058 0.000 2.017 245 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 245 L C 2.192 179.066 176.870 0.005 0.000 1.073 245 L CA 0.992 55.806 54.840 -0.044 0.000 0.745 245 L CB -0.330 41.678 42.059 -0.085 0.000 0.894 245 L HN 0.092 nan 8.230 nan 0.000 0.432 246 S N -0.605 115.097 115.700 0.002 0.000 2.607 246 S HA 0.051 4.521 4.470 -0.001 0.000 0.224 246 S C 0.492 175.139 174.600 0.078 0.000 0.969 246 S CA -0.127 58.121 58.200 0.082 0.000 0.927 246 S CB -0.103 63.177 63.200 0.133 0.000 0.772 246 S HN 0.300 nan 8.310 nan 0.000 0.533 247 R N 0.438 120.970 120.500 0.054 0.000 3.416 247 R HA -0.161 4.178 4.340 -0.001 0.000 0.263 247 R C -0.991 175.275 176.300 -0.056 0.000 1.053 247 R CA 0.467 56.612 56.100 0.075 0.000 0.705 247 R CB -2.314 28.112 30.300 0.210 0.000 1.124 247 R HN 0.400 nan 8.270 nan 0.000 0.444 248 L N 0.951 122.095 121.223 -0.131 0.000 2.317 248 L HA 0.356 4.696 4.340 -0.001 0.000 0.281 248 L C 0.783 177.633 176.870 -0.034 0.000 1.024 248 L CA -0.808 53.912 54.840 -0.200 0.000 0.810 248 L CB 1.589 43.528 42.059 -0.199 0.000 1.240 248 L HN -0.024 nan 8.230 nan 0.000 0.427 249 K N 1.961 122.366 120.400 0.008 0.000 2.448 249 K HA -0.006 4.313 4.320 -0.001 0.000 0.278 249 K C -0.555 176.102 176.600 0.096 0.000 1.009 249 K CA -0.077 56.257 56.287 0.078 0.000 0.995 249 K CB 0.357 32.917 32.500 0.101 0.000 0.917 249 K HN 0.326 nan 8.250 nan 0.000 0.481 250 Y N 5.478 125.789 120.300 0.019 0.000 2.729 250 Y HA -0.033 4.516 4.550 -0.001 0.000 0.331 250 Y C -1.802 174.118 175.900 0.033 0.000 1.208 250 Y CA -1.477 56.632 58.100 0.015 0.000 1.521 250 Y CB 0.289 38.752 38.460 0.006 0.000 1.233 250 Y HN 0.435 nan 8.280 nan 0.000 0.539 251 P HA 0.082 nan 4.420 nan 0.000 0.270 251 P C -2.426 174.821 177.300 -0.088 0.000 1.242 251 P CA -1.436 61.577 63.100 -0.144 0.000 0.768 251 P CB 1.258 32.827 31.700 -0.219 0.000 0.820 252 P HA -0.189 nan 4.420 nan 0.000 0.218 252 P C 1.263 178.686 177.300 0.206 0.000 1.146 252 P CA 1.247 64.469 63.100 0.203 0.000 0.813 252 P CB -0.534 31.290 31.700 0.207 0.000 0.778 253 F N -1.177 118.869 119.950 0.161 0.000 2.546 253 F HA 0.168 4.694 4.527 -0.001 0.000 0.298 253 F C 1.462 177.385 175.800 0.204 0.000 1.120 253 F CA 0.704 58.812 58.000 0.179 0.000 1.456 253 F CB -0.948 38.178 39.000 0.210 0.000 1.088 253 F HN -0.158 nan 8.300 nan 0.000 0.572 254 A N 0.029 122.579 122.820 -0.450 0.000 2.535 254 A HA 0.291 4.610 4.320 -0.001 0.000 0.273 254 A C 1.745 179.542 177.584 0.355 0.000 1.267 254 A CA -0.418 51.464 52.037 -0.258 0.000 0.940 254 A CB -0.431 18.146 19.000 -0.704 0.000 1.101 254 A HN 0.374 nan 8.150 nan 0.000 0.521 255 K N 0.221 120.868 120.400 0.412 0.000 2.243 255 K HA 0.043 4.362 4.320 -0.001 0.000 0.201 255 K C -0.028 176.821 176.600 0.415 0.000 1.051 255 K CA 0.792 57.370 56.287 0.485 0.000 0.970 255 K CB 0.150 32.837 32.500 0.311 0.000 0.755 255 K HN 0.399 nan 8.250 nan 0.000 0.465 256 K N -0.416 120.192 120.400 0.347 0.000 2.350 256 K HA 0.455 4.774 4.320 -0.001 0.000 0.241 256 K C -1.121 175.709 176.600 0.384 0.000 0.994 256 K CA -0.967 55.404 56.287 0.140 0.000 0.839 256 K CB 1.553 34.077 32.500 0.040 0.000 1.244 256 K HN 0.019 nan 8.250 nan 0.000 0.443 257 W N -0.508 120.812 121.300 0.034 0.000 3.002 257 W HA 0.440 5.099 4.660 -0.001 0.000 0.346 257 W C -2.128 174.393 176.519 0.004 0.000 1.158 257 W CA -1.002 56.350 57.345 0.012 0.000 1.150 257 W CB 0.012 29.499 29.460 0.046 0.000 1.446 257 W HN 0.309 nan 8.180 nan 0.000 0.564 258 I N 2.601 123.313 120.570 0.236 0.000 2.331 258 I HA 0.201 4.370 4.170 -0.001 0.000 0.292 258 I C -0.012 176.295 176.117 0.317 0.000 0.998 258 I CA -0.575 60.809 61.300 0.140 0.000 1.267 258 I CB 1.113 39.151 38.000 0.064 0.000 1.386 258 I HN 0.530 nan 8.210 nan 0.000 0.476 259 N N 5.172 124.004 118.700 0.220 0.000 2.437 259 N HA 0.170 4.910 4.740 -0.001 0.000 0.243 259 N C 1.053 176.659 175.510 0.160 0.000 1.041 259 N CA -0.377 52.826 53.050 0.254 0.000 0.940 259 N CB 0.844 39.465 38.487 0.224 0.000 1.133 259 N HN 0.639 nan 8.380 nan 0.000 0.506 260 I N 4.098 124.758 120.570 0.149 0.000 2.423 260 I HA -0.216 3.953 4.170 -0.001 0.000 0.254 260 I C 2.088 178.300 176.117 0.158 0.000 1.151 260 I CA 1.328 62.708 61.300 0.132 0.000 1.421 260 I CB -0.008 38.053 38.000 0.102 0.000 1.079 260 I HN 0.596 nan 8.210 nan 0.000 0.431 261 R N -0.004 120.571 120.500 0.125 0.000 2.075 261 R HA -0.129 4.210 4.340 -0.001 0.000 0.232 261 R C 2.317 178.712 176.300 0.160 0.000 1.126 261 R CA 1.158 57.333 56.100 0.124 0.000 0.963 261 R CB -0.401 29.938 30.300 0.065 0.000 0.858 261 R HN 0.329 nan 8.270 nan 0.000 0.435 262 K N 0.369 120.846 120.400 0.128 0.000 2.026 262 K HA -0.086 4.233 4.320 -0.001 0.000 0.208 262 K C 2.261 178.937 176.600 0.127 0.000 1.048 262 K CA 1.684 58.035 56.287 0.107 0.000 0.929 262 K CB -0.044 32.498 32.500 0.070 0.000 0.713 262 K HN 0.052 nan 8.250 nan 0.000 0.439 263 S N 0.212 115.991 115.700 0.132 0.000 2.356 263 S HA -0.177 4.293 4.470 -0.001 0.000 0.223 263 S C 1.753 176.462 174.600 0.182 0.000 1.032 263 S CA 1.197 59.467 58.200 0.117 0.000 1.005 263 S CB -0.400 62.848 63.200 0.079 0.000 0.867 263 S HN 0.347 nan 8.310 nan 0.000 0.449 264 Y N 2.160 122.541 120.300 0.135 0.000 2.242 264 Y HA -0.013 4.536 4.550 -0.001 0.000 0.291 264 Y C 2.374 178.436 175.900 0.269 0.000 1.137 264 Y CA 1.106 59.363 58.100 0.262 0.000 1.181 264 Y CB -0.747 37.859 38.460 0.243 0.000 0.989 264 Y HN 0.259 nan 8.280 nan 0.000 0.527 265 G N 0.302 109.306 108.800 0.340 0.000 2.421 265 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.216 265 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.216 265 G C 1.077 176.057 174.900 0.133 0.000 1.171 265 G CA 1.055 46.293 45.100 0.230 0.000 0.775 265 G HN 0.588 nan 8.290 nan 0.000 0.543 266 N N -0.925 117.840 118.700 0.109 0.000 2.230 266 N HA 0.188 4.927 4.740 -0.001 0.000 0.202 266 N C 1.171 176.707 175.510 0.043 0.000 1.119 266 N CA -0.235 52.850 53.050 0.058 0.000 0.851 266 N CB -0.065 38.450 38.487 0.047 0.000 0.990 266 N HN 0.313 nan 8.380 nan 0.000 0.497 267 F N 0.408 120.271 119.950 -0.145 0.000 2.164 267 F HA 0.220 4.747 4.527 -0.001 0.000 0.287 267 F C 0.849 176.425 175.800 -0.374 0.000 1.086 267 F CA 0.720 58.531 58.000 -0.314 0.000 1.249 267 F CB 0.057 38.762 39.000 -0.491 0.000 1.059 267 F HN -0.105 nan 8.300 nan 0.000 0.490 268 Y N 1.623 121.841 120.300 -0.137 0.000 2.471 268 Y HA 0.199 4.748 4.550 -0.001 0.000 0.286 268 Y C 0.315 176.116 175.900 -0.166 0.000 1.188 268 Y CA -0.443 57.502 58.100 -0.259 0.000 1.286 268 Y CB -0.620 37.612 38.460 -0.380 0.000 1.072 268 Y HN -0.075 nan 8.280 nan 0.000 0.517 269 K N -0.339 120.054 120.400 -0.010 0.000 3.150 269 K HA -0.141 4.179 4.320 -0.001 0.000 0.267 269 K C -0.634 175.993 176.600 0.045 0.000 1.028 269 K CA 0.738 57.027 56.287 0.003 0.000 0.753 269 K CB -2.564 29.918 32.500 -0.030 0.000 1.288 269 K HN 0.261 nan 8.250 nan 0.000 0.473 270 V N -2.162 117.805 119.914 0.088 0.000 2.715 270 V HA 0.687 4.806 4.120 -0.001 0.000 0.310 270 V C -1.723 174.436 176.094 0.107 0.000 1.054 270 V CA -2.244 60.123 62.300 0.110 0.000 0.928 270 V CB 1.876 33.806 31.823 0.177 0.000 1.007 270 V HN -0.009 nan 8.190 nan 0.000 0.437 271 P HA 0.287 nan 4.420 nan 0.000 0.271 271 P C 0.340 177.685 177.300 0.075 0.000 1.233 271 P CA -0.263 62.876 63.100 0.065 0.000 0.789 271 P CB 0.961 32.688 31.700 0.046 0.000 0.951 272 R N 0.589 121.123 120.500 0.056 0.000 2.120 272 R HA -0.090 4.250 4.340 -0.001 0.000 0.234 272 R C 2.284 178.601 176.300 0.029 0.000 1.123 272 R CA 1.925 58.054 56.100 0.047 0.000 0.975 272 R CB -0.728 29.590 30.300 0.031 0.000 0.866 272 R HN 0.618 nan 8.270 nan 0.000 0.446 273 S N 0.308 116.022 115.700 0.023 0.000 2.507 273 S HA -0.106 4.364 4.470 -0.001 0.000 0.235 273 S C 1.470 176.078 174.600 0.013 0.000 0.988 273 S CA 0.712 58.918 58.200 0.009 0.000 0.944 273 S CB 0.104 63.310 63.200 0.009 0.000 0.762 273 S HN 0.347 nan 8.310 nan 0.000 0.526 274 Q N 1.099 120.921 119.800 0.037 0.000 2.198 274 Q HA 0.137 4.476 4.340 -0.001 0.000 0.209 274 Q C 0.390 176.423 176.000 0.054 0.000 0.848 274 Q CA 0.413 56.244 55.803 0.047 0.000 0.974 274 Q CB 0.632 29.413 28.738 0.071 0.000 1.115 274 Q HN 0.782 nan 8.270 nan 0.000 0.494 275 T N -2.767 111.807 114.554 0.034 0.000 3.243 275 T HA 0.290 4.640 4.350 -0.001 0.000 0.264 275 T C 0.301 174.953 174.700 -0.081 0.000 1.000 275 T CA -0.519 61.577 62.100 -0.008 0.000 0.901 275 T CB 0.170 69.086 68.868 0.079 0.000 1.083 275 T HN -0.092 nan 8.240 nan 0.000 0.559 276 K N 0.545 120.901 120.400 -0.074 0.000 2.219 276 K HA 0.259 4.578 4.320 -0.001 0.000 0.258 276 K C 1.033 177.576 176.600 -0.096 0.000 1.008 276 K CA -0.628 55.612 56.287 -0.079 0.000 0.928 276 K CB 0.971 33.436 32.500 -0.060 0.000 0.983 276 K HN 0.005 nan 8.250 nan 0.000 0.484 277 L N 2.630 123.814 121.223 -0.064 0.000 1.989 277 L HA -0.246 4.094 4.340 -0.001 0.000 0.211 277 L C 2.270 179.134 176.870 -0.010 0.000 1.071 277 L CA 2.341 57.160 54.840 -0.035 0.000 0.749 277 L CB -1.065 41.012 42.059 0.031 0.000 0.890 277 L HN 0.950 nan 8.230 nan 0.000 0.431 278 T N -2.381 112.175 114.554 0.004 0.000 2.788 278 T HA -0.166 4.183 4.350 -0.001 0.000 0.268 278 T C 2.005 176.702 174.700 -0.004 0.000 1.044 278 T CA 1.803 63.916 62.100 0.022 0.000 1.139 278 T CB -0.804 68.054 68.868 -0.016 0.000 0.867 278 T HN 0.415 nan 8.240 nan 0.000 0.454 279 I N 0.682 121.232 120.570 -0.034 0.000 2.233 279 I HA -0.080 4.089 4.170 -0.001 0.000 0.243 279 I C 2.868 178.947 176.117 -0.063 0.000 1.093 279 I CA 1.206 62.486 61.300 -0.033 0.000 1.380 279 I CB -0.477 37.508 38.000 -0.025 0.000 1.067 279 I HN 0.157 nan 8.210 nan 0.000 0.413 280 M N 0.397 119.889 119.600 -0.179 0.000 2.082 280 M HA -0.246 4.233 4.480 -0.001 0.000 0.258 280 M C 2.407 178.612 176.300 -0.159 0.000 1.069 280 M CA 2.053 57.111 55.300 -0.404 0.000 1.102 280 M CB -0.452 31.703 32.600 -0.742 0.000 1.336 280 M HN 0.246 nan 8.290 nan 0.000 0.404 281 L N -0.547 120.626 121.223 -0.083 0.000 2.005 281 L HA -0.193 4.146 4.340 -0.001 0.000 0.207 281 L C 2.613 179.489 176.870 0.009 0.000 1.072 281 L CA 1.251 56.083 54.840 -0.014 0.000 0.744 281 L CB -0.811 41.259 42.059 0.018 0.000 0.895 281 L HN 0.329 nan 8.230 nan 0.000 0.433 282 E N 0.712 120.919 120.200 0.012 0.000 2.209 282 E HA -0.282 4.068 4.350 -0.001 0.000 0.196 282 E C 2.058 178.667 176.600 0.016 0.000 0.993 282 E CA 1.309 57.719 56.400 0.017 0.000 0.819 282 E CB 0.144 29.853 29.700 0.016 0.000 0.745 282 E HN 0.362 nan 8.360 nan 0.000 0.477 283 K N -0.081 120.334 120.400 0.024 0.000 2.186 283 K HA 0.036 4.355 4.320 -0.001 0.000 0.202 283 K C 1.945 178.546 176.600 0.002 0.000 1.052 283 K CA 0.237 56.544 56.287 0.032 0.000 0.965 283 K CB 0.156 32.714 32.500 0.097 0.000 0.746 283 K HN 0.103 nan 8.250 nan 0.000 0.457 284 L N 0.117 121.350 121.223 0.016 0.000 2.612 284 L HA 0.177 4.517 4.340 -0.001 0.000 0.230 284 L C 0.651 177.522 176.870 0.001 0.000 1.140 284 L CA 0.331 55.165 54.840 -0.010 0.000 0.896 284 L CB 0.235 42.315 42.059 0.036 0.000 1.065 284 L HN 0.408 nan 8.230 nan 0.000 0.447 285 G N 1.447 110.250 108.800 0.005 0.000 2.256 285 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.272 285 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.272 285 G C 0.008 174.915 174.900 0.012 0.000 1.076 285 G CA 0.497 45.602 45.100 0.008 0.000 0.882 285 G HN 0.358 nan 8.290 nan 0.000 0.497 286 M N -1.578 118.030 119.600 0.014 0.000 2.433 286 M HA 0.623 5.102 4.480 -0.001 0.000 0.290 286 M C -1.340 174.973 176.300 0.021 0.000 1.173 286 M CA -1.117 54.191 55.300 0.013 0.000 0.905 286 M CB 1.835 34.438 32.600 0.005 0.000 1.692 286 M HN -0.093 nan 8.290 nan 0.000 0.462 287 D N 1.248 121.664 120.400 0.026 0.000 2.423 287 D HA 0.278 4.918 4.640 -0.001 0.000 0.255 287 D C -1.427 174.916 176.300 0.072 0.000 1.174 287 D CA 0.094 54.127 54.000 0.056 0.000 1.008 287 D CB 1.214 42.046 40.800 0.052 0.000 1.101 287 D HN 0.666 nan 8.370 nan 0.000 0.516 288 Y N 0.778 121.073 120.300 -0.009 0.000 2.359 288 Y HA 0.086 4.635 4.550 -0.001 0.000 0.334 288 Y C -0.194 175.702 175.900 -0.006 0.000 1.058 288 Y CA -0.262 57.832 58.100 -0.010 0.000 1.244 288 Y CB 0.650 39.102 38.460 -0.013 0.000 1.187 288 Y HN 0.071 nan 8.280 nan 0.000 0.510 289 D N 4.695 124.893 120.400 -0.338 0.000 2.280 289 D HA 0.466 5.105 4.640 -0.001 0.000 0.243 289 D C 0.410 176.638 176.300 -0.120 0.000 1.129 289 D CA 1.394 55.288 54.000 -0.177 0.000 0.848 289 D CB 1.093 41.779 40.800 -0.190 0.000 1.107 289 D HN 0.992 nan 8.370 nan 0.000 0.471 290 G N 2.564 111.414 108.800 0.083 0.000 2.584 290 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.229 290 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.229 290 G C -0.275 174.804 174.900 0.298 0.000 1.320 290 G CA -0.736 44.450 45.100 0.144 0.000 0.891 290 G HN 0.618 nan 8.290 nan 0.000 0.573 291 R N 1.171 121.813 120.500 0.235 0.000 2.221 291 R HA 0.481 4.821 4.340 -0.001 0.000 0.327 291 R C -2.238 174.131 176.300 0.115 0.000 1.033 291 R CA -1.566 54.615 56.100 0.136 0.000 0.887 291 R CB 0.699 31.037 30.300 0.062 0.000 1.057 291 R HN 0.303 nan 8.270 nan 0.000 0.455 292 P HA -0.002 nan 4.420 nan 0.000 0.268 292 P C -0.645 176.541 177.300 -0.189 0.000 1.208 292 P CA 0.142 62.905 63.100 -0.561 0.000 0.777 292 P CB 0.447 31.747 31.700 -0.666 0.000 0.875 293 N N -2.616 116.011 118.700 -0.122 0.000 2.863 293 N HA -0.185 4.554 4.740 -0.001 0.000 0.245 293 N C -0.232 175.280 175.510 0.004 0.000 1.001 293 N CA 0.768 53.791 53.050 -0.045 0.000 0.901 293 N CB -1.999 36.440 38.487 -0.081 0.000 1.124 293 N HN 0.498 nan 8.380 nan 0.000 0.582 294 C N 0.723 120.050 119.300 0.046 0.000 2.255 294 C HA 0.632 5.092 4.460 -0.001 0.000 0.326 294 C C 2.327 177.368 174.990 0.084 0.000 1.258 294 C CA 0.031 59.092 59.018 0.073 0.000 1.676 294 C CB -0.037 27.754 27.740 0.084 0.000 2.314 294 C HN 0.504 nan 8.230 nan 0.000 0.509 295 G N 4.624 113.463 108.800 0.065 0.000 2.719 295 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.219 295 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.219 295 G C 1.233 176.148 174.900 0.025 0.000 1.234 295 G CA 1.591 46.715 45.100 0.039 0.000 0.788 295 G HN 0.866 nan 8.290 nan 0.000 0.619 296 L N 0.835 122.061 121.223 0.005 0.000 2.012 296 L HA -0.078 4.262 4.340 -0.001 0.000 0.210 296 L C 2.210 179.081 176.870 0.003 0.000 1.073 296 L CA 2.689 57.521 54.840 -0.013 0.000 0.748 296 L CB -0.681 41.349 42.059 -0.049 0.000 0.891 296 L HN 0.190 nan 8.230 nan 0.000 0.431 297 D N -0.457 119.963 120.400 0.034 0.000 2.144 297 D HA -0.163 4.477 4.640 -0.001 0.000 0.200 297 D C 1.808 178.124 176.300 0.027 0.000 0.978 297 D CA 1.239 55.259 54.000 0.033 0.000 0.833 297 D CB -0.190 40.684 40.800 0.123 0.000 0.961 297 D HN 0.433 nan 8.370 nan 0.000 0.470 298 D N 0.354 120.832 120.400 0.130 0.000 2.087 298 D HA -0.102 4.538 4.640 -0.001 0.000 0.192 298 D C 2.160 178.476 176.300 0.026 0.000 0.993 298 D CA 1.000 55.083 54.000 0.138 0.000 0.828 298 D CB -0.354 40.520 40.800 0.124 0.000 0.968 298 D HN 0.023 nan 8.370 nan 0.000 0.448 299 S N 0.668 116.373 115.700 0.009 0.000 2.365 299 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 299 S C 1.848 176.432 174.600 -0.026 0.000 1.039 299 S CA 1.294 59.488 58.200 -0.011 0.000 1.033 299 S CB -0.166 63.028 63.200 -0.010 0.000 0.887 299 S HN 0.284 nan 8.310 nan 0.000 0.447 300 K N 1.137 121.510 120.400 -0.044 0.000 2.057 300 K HA 0.013 4.333 4.320 -0.001 0.000 0.207 300 K C 1.965 178.503 176.600 -0.104 0.000 1.049 300 K CA 1.126 57.374 56.287 -0.065 0.000 0.931 300 K CB -0.166 32.290 32.500 -0.073 0.000 0.714 300 K HN 0.278 nan 8.250 nan 0.000 0.440 301 N N 0.814 119.411 118.700 -0.172 0.000 2.270 301 N HA -0.074 4.665 4.740 -0.001 0.000 0.181 301 N C 1.860 177.310 175.510 -0.101 0.000 1.016 301 N CA 0.969 53.888 53.050 -0.219 0.000 0.870 301 N CB -0.013 38.190 38.487 -0.474 0.000 0.979 301 N HN 0.157 nan 8.380 nan 0.000 0.431 302 I N 1.501 122.038 120.570 -0.054 0.000 2.226 302 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 302 I C 2.440 178.553 176.117 -0.006 0.000 1.100 302 I CA 0.956 62.246 61.300 -0.017 0.000 1.374 302 I CB -0.298 37.702 38.000 0.001 0.000 1.057 302 I HN 0.040 nan 8.210 nan 0.000 0.413 303 A N 0.550 123.362 122.820 -0.013 0.000 1.972 303 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 303 A C 2.370 179.954 177.584 -0.001 0.000 1.169 303 A CA 1.519 53.555 52.037 -0.001 0.000 0.635 303 A CB -0.548 18.449 19.000 -0.005 0.000 0.810 303 A HN 0.311 nan 8.150 nan 0.000 0.446 304 R N -0.561 119.928 120.500 -0.018 0.000 2.075 304 R HA 0.000 4.339 4.340 -0.001 0.000 0.232 304 R C 1.934 178.247 176.300 0.022 0.000 1.126 304 R CA 1.563 57.657 56.100 -0.011 0.000 0.963 304 R CB -0.398 29.877 30.300 -0.042 0.000 0.858 304 R HN 0.608 nan 8.270 nan 0.000 0.435 305 I N 0.267 120.855 120.570 0.029 0.000 2.179 305 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 305 I C 2.538 178.721 176.117 0.110 0.000 1.088 305 I CA 1.279 62.632 61.300 0.088 0.000 1.357 305 I CB -0.473 37.568 38.000 0.068 0.000 1.051 305 I HN 0.204 nan 8.210 nan 0.000 0.409 306 A N 0.518 123.379 122.820 0.068 0.000 1.917 306 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 306 A C 2.470 180.076 177.584 0.036 0.000 1.182 306 A CA 2.118 54.185 52.037 0.051 0.000 0.633 306 A CB -1.040 17.980 19.000 0.033 0.000 0.819 306 A HN 0.260 nan 8.150 nan 0.000 0.448 307 V N -0.264 119.670 119.914 0.035 0.000 2.270 307 V HA -0.222 3.898 4.120 -0.001 0.000 0.245 307 V C 2.633 178.755 176.094 0.046 0.000 1.043 307 V CA 2.325 64.642 62.300 0.028 0.000 1.014 307 V CB -0.762 31.075 31.823 0.022 0.000 0.645 307 V HN 0.662 nan 8.190 nan 0.000 0.447 308 R N -0.011 120.533 120.500 0.072 0.000 2.117 308 R HA -0.183 4.156 4.340 -0.001 0.000 0.243 308 R C 2.090 178.473 176.300 0.139 0.000 1.143 308 R CA 2.072 58.237 56.100 0.109 0.000 0.968 308 R CB -0.483 29.894 30.300 0.129 0.000 0.863 308 R HN 0.497 nan 8.270 nan 0.000 0.444 309 M N -0.774 118.890 119.600 0.107 0.000 2.193 309 M HA -0.052 4.428 4.480 -0.001 0.000 0.265 309 M C 1.993 178.206 176.300 -0.147 0.000 1.071 309 M CA 1.312 56.594 55.300 -0.029 0.000 1.140 309 M CB -0.119 32.428 32.600 -0.089 0.000 1.369 309 M HN 0.123 nan 8.290 nan 0.000 0.423 310 L N -0.237 120.947 121.223 -0.065 0.000 2.141 310 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 310 L C 2.471 179.345 176.870 0.007 0.000 1.094 310 L CA 1.247 56.060 54.840 -0.046 0.000 0.763 310 L CB -0.546 41.503 42.059 -0.018 0.000 0.908 310 L HN 0.367 nan 8.230 nan 0.000 0.437 311 Q N -0.246 119.576 119.800 0.037 0.000 2.079 311 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 311 Q C 1.607 177.664 176.000 0.094 0.000 0.974 311 Q CA 1.494 57.337 55.803 0.068 0.000 0.840 311 Q CB -0.051 28.730 28.738 0.071 0.000 0.898 311 Q HN 0.404 nan 8.270 nan 0.000 0.430 312 D N -0.942 119.530 120.400 0.120 0.000 2.350 312 D HA -0.014 4.625 4.640 -0.001 0.000 0.216 312 D C 0.756 177.185 176.300 0.215 0.000 0.968 312 D CA 1.177 55.300 54.000 0.205 0.000 0.894 312 D CB 0.125 41.143 40.800 0.363 0.000 0.909 312 D HN 0.461 nan 8.370 nan 0.000 0.520 313 G N 0.022 108.876 108.800 0.089 0.000 2.141 313 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.195 313 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.195 313 G C 0.235 175.138 174.900 0.005 0.000 1.012 313 G CA -0.114 45.040 45.100 0.091 0.000 0.696 313 G HN 0.439 nan 8.290 nan 0.000 0.508 314 C N 2.041 121.130 119.300 -0.352 0.000 2.464 314 C HA 0.498 4.958 4.460 -0.001 0.000 0.370 314 C C 0.880 175.730 174.990 -0.232 0.000 1.267 314 C CA -0.825 57.824 59.018 -0.615 0.000 1.781 314 C CB -0.189 26.731 27.740 -1.366 0.000 2.431 314 C HN 0.437 nan 8.230 nan 0.000 0.556 315 E N 6.308 126.451 120.200 -0.095 0.000 1.775 315 E HA 0.068 4.418 4.350 -0.001 0.000 0.266 315 E C -0.013 176.586 176.600 -0.002 0.000 1.191 315 E CA 0.212 56.599 56.400 -0.021 0.000 1.048 315 E CB 0.166 29.864 29.700 -0.003 0.000 1.081 315 E HN 0.709 nan 8.360 nan 0.000 0.434 316 L N 3.187 124.417 121.223 0.012 0.000 2.654 316 L HA -0.008 4.331 4.340 -0.001 0.000 0.271 316 L C 1.008 177.995 176.870 0.194 0.000 1.169 316 L CA 0.730 55.603 54.840 0.054 0.000 0.947 316 L CB -0.002 42.081 42.059 0.040 0.000 1.232 316 L HN 0.196 nan 8.230 nan 0.000 0.486 317 R N 4.479 125.063 120.500 0.139 0.000 2.750 317 R HA 0.488 4.827 4.340 -0.001 0.000 0.281 317 R C -0.474 175.891 176.300 0.108 0.000 0.972 317 R CA -0.968 55.247 56.100 0.192 0.000 0.912 317 R CB 1.479 31.824 30.300 0.075 0.000 1.187 317 R HN 0.472 nan 8.270 nan 0.000 0.464 318 I N 4.624 125.274 120.570 0.134 0.000 2.742 318 I HA -0.138 4.031 4.170 -0.001 0.000 0.287 318 I C 1.174 177.255 176.117 -0.060 0.000 1.186 318 I CA 0.793 62.099 61.300 0.010 0.000 1.417 318 I CB 0.404 38.427 38.000 0.039 0.000 1.377 318 I HN 0.757 nan 8.210 nan 0.000 0.556 319 N N 4.767 123.383 118.700 -0.139 0.000 2.166 319 N HA 0.157 4.897 4.740 -0.001 0.000 0.213 319 N C -0.273 175.087 175.510 -0.250 0.000 1.222 319 N CA -0.345 52.620 53.050 -0.142 0.000 0.900 319 N CB 0.979 39.424 38.487 -0.071 0.000 1.055 319 N HN 0.575 nan 8.380 nan 0.000 0.515 320 E N 1.541 121.447 120.200 -0.489 0.000 2.274 320 E HA 0.213 4.562 4.350 -0.001 0.000 0.269 320 E C -1.116 174.855 176.600 -1.049 0.000 0.891 320 E CA -0.760 55.203 56.400 -0.728 0.000 0.784 320 E CB 2.236 31.431 29.700 -0.842 0.000 1.225 320 E HN 0.206 nan 8.360 nan 0.000 0.412 321 K N 2.682 122.714 120.400 -0.612 0.000 2.288 321 K HA 0.679 4.999 4.320 -0.001 0.000 0.234 321 K C -0.630 175.815 176.600 -0.259 0.000 1.037 321 K CA -0.921 55.114 56.287 -0.421 0.000 0.914 321 K CB 1.898 34.292 32.500 -0.176 0.000 1.197 321 K HN 0.392 nan 8.250 nan 0.000 0.471 322 M N 1.692 121.289 119.600 -0.004 0.000 2.224 322 M HA 0.193 4.672 4.480 -0.001 0.000 0.281 322 M C -1.883 174.464 176.300 0.079 0.000 1.025 322 M CA -0.469 54.869 55.300 0.064 0.000 0.954 322 M CB 1.880 34.555 32.600 0.124 0.000 1.639 322 M HN 0.794 nan 8.290 nan 0.000 0.461 323 H N 3.580 122.619 119.070 -0.051 0.000 2.823 323 H HA 0.506 5.061 4.556 -0.001 0.000 0.332 323 H C -0.125 175.175 175.328 -0.046 0.000 0.980 323 H CA 0.698 56.721 56.048 -0.041 0.000 1.286 323 H CB 1.543 31.287 29.762 -0.030 0.000 1.541 323 H HN 1.016 nan 8.280 nan 0.000 0.521 324 A N 3.232 125.846 122.820 -0.344 0.000 2.739 324 A HA -0.197 4.122 4.320 -0.001 0.000 0.296 324 A C 1.586 179.071 177.584 -0.166 0.000 1.488 324 A CA 1.399 53.264 52.037 -0.287 0.000 0.746 324 A CB -2.179 16.598 19.000 -0.371 0.000 1.047 324 A HN 1.849 nan 8.150 nan 0.000 0.477 325 G N -2.282 106.424 108.800 -0.156 0.000 2.175 325 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.265 325 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.265 325 G C 0.067 174.913 174.900 -0.090 0.000 0.979 325 G CA 1.536 46.554 45.100 -0.138 0.000 0.663 325 G HN 1.860 nan 8.290 nan 0.000 0.533 326 Q N -0.389 119.373 119.800 -0.063 0.000 2.307 326 Q HA 0.694 5.033 4.340 -0.001 0.000 0.262 326 Q C -0.058 175.951 176.000 0.016 0.000 0.961 326 Q CA -0.974 54.817 55.803 -0.019 0.000 0.882 326 Q CB 1.297 30.027 28.738 -0.012 0.000 1.264 326 Q HN 0.518 nan 8.270 nan 0.000 0.446 327 L N 4.688 125.932 121.223 0.036 0.000 2.418 327 L HA 0.413 4.752 4.340 -0.001 0.000 0.274 327 L C -1.115 175.770 176.870 0.025 0.000 1.135 327 L CA 0.959 55.837 54.840 0.064 0.000 0.870 327 L CB 0.025 42.153 42.059 0.114 0.000 1.154 327 L HN 0.785 nan 8.230 nan 0.000 0.462 328 M N 3.363 122.954 119.600 -0.015 0.000 2.727 328 M HA 0.516 4.995 4.480 -0.001 0.000 0.300 328 M C -0.102 176.140 176.300 -0.097 0.000 1.246 328 M CA -0.757 54.520 55.300 -0.038 0.000 0.835 328 M CB 2.291 34.874 32.600 -0.029 0.000 1.755 328 M HN 0.650 nan 8.290 nan 0.000 0.473 329 S N 0.339 115.988 115.700 -0.084 0.000 2.525 329 S HA 0.676 5.146 4.470 -0.001 0.000 0.290 329 S C -0.531 173.999 174.600 -0.117 0.000 1.152 329 S CA -0.839 57.294 58.200 -0.112 0.000 1.072 329 S CB 1.151 64.310 63.200 -0.069 0.000 1.027 329 S HN 0.450 nan 8.310 nan 0.000 0.500 330 V N 3.013 122.840 119.914 -0.145 0.000 2.530 330 V HA 0.327 4.446 4.120 -0.001 0.000 0.282 330 V C 1.022 177.067 176.094 -0.082 0.000 1.048 330 V CA -0.522 61.707 62.300 -0.117 0.000 0.997 330 V CB 1.200 32.944 31.823 -0.132 0.000 0.987 330 V HN 1.058 nan 8.190 nan 0.000 0.477 331 S N 3.379 119.038 115.700 -0.068 0.000 2.558 331 S HA -0.015 4.455 4.470 -0.001 0.000 0.288 331 S C 1.560 176.131 174.600 -0.049 0.000 1.318 331 S CA 0.489 58.657 58.200 -0.053 0.000 1.056 331 S CB 0.862 64.033 63.200 -0.049 0.000 0.853 331 S HN 0.906 nan 8.310 nan 0.000 0.505 332 S N 2.576 118.252 115.700 -0.039 0.000 2.387 332 S HA -0.084 4.385 4.470 -0.001 0.000 0.226 332 S C 2.106 176.683 174.600 -0.040 0.000 1.026 332 S CA 1.513 59.693 58.200 -0.033 0.000 0.972 332 S CB -0.515 62.672 63.200 -0.022 0.000 0.814 332 S HN 0.924 nan 8.310 nan 0.000 0.477 333 S N 0.808 116.485 115.700 -0.039 0.000 2.453 333 S HA 0.172 4.641 4.470 -0.001 0.000 0.231 333 S C 0.726 175.295 174.600 -0.052 0.000 1.005 333 S CA -0.002 58.173 58.200 -0.042 0.000 0.949 333 S CB -0.640 62.540 63.200 -0.034 0.000 0.774 333 S HN 0.433 nan 8.310 nan 0.000 0.510 334 L N 2.611 123.801 121.223 -0.055 0.000 2.485 334 L HA 0.245 4.584 4.340 -0.001 0.000 0.275 334 L C -2.190 174.629 176.870 -0.084 0.000 1.207 334 L CA -1.772 53.031 54.840 -0.062 0.000 0.855 334 L CB -0.226 41.798 42.059 -0.058 0.000 1.114 334 L HN 0.069 nan 8.230 nan 0.000 0.485 335 P HA -0.003 nan 4.420 nan 0.000 0.264 335 P C -0.530 176.654 177.300 -0.194 0.000 1.183 335 P CA -0.024 62.994 63.100 -0.137 0.000 0.763 335 P CB 0.183 31.820 31.700 -0.106 0.000 0.807 336 I N 2.423 122.790 120.570 -0.340 0.000 2.769 336 I HA -0.042 4.128 4.170 -0.001 0.000 0.285 336 I C 1.146 176.930 176.117 -0.555 0.000 1.173 336 I CA 0.452 61.425 61.300 -0.545 0.000 1.389 336 I CB -0.772 36.629 38.000 -0.997 0.000 1.404 336 I HN 0.394 nan 8.210 nan 0.000 0.544 337 E N 5.043 125.149 120.200 -0.156 0.000 2.207 337 E HA 0.732 5.081 4.350 -0.001 0.000 0.270 337 E C -0.238 176.554 176.600 0.320 0.000 0.927 337 E CA -1.138 55.308 56.400 0.076 0.000 0.799 337 E CB 1.865 31.599 29.700 0.056 0.000 1.172 337 E HN 0.586 nan 8.360 nan 0.000 0.404 338 G N 1.368 110.381 108.800 0.356 0.000 2.389 338 G HA2 0.337 4.296 3.960 -0.001 0.000 0.317 338 G HA3 0.337 4.296 3.960 -0.001 0.000 0.317 338 G C -0.213 174.774 174.900 0.145 0.000 1.137 338 G CA -0.633 44.679 45.100 0.353 0.000 0.870 338 G HN 0.475 nan 8.290 nan 0.000 0.496 339 T N 3.904 118.430 114.554 -0.046 0.000 2.946 339 T HA 0.199 4.549 4.350 -0.001 0.000 0.311 339 T C -1.691 173.011 174.700 0.003 0.000 1.063 339 T CA -0.234 61.768 62.100 -0.163 0.000 1.139 339 T CB 0.995 69.476 68.868 -0.645 0.000 0.994 339 T HN 0.429 nan 8.240 nan 0.000 0.547 340 P HA 0.183 nan 4.420 nan 0.000 0.271 340 P C -2.665 174.834 177.300 0.330 0.000 1.233 340 P CA -1.627 61.604 63.100 0.218 0.000 0.789 340 P CB -0.570 31.253 31.700 0.205 0.000 0.951 341 P HA 0.131 nan 4.420 nan 0.000 0.268 341 P C -2.248 175.101 177.300 0.081 0.000 1.204 341 P CA -1.229 61.969 63.100 0.162 0.000 0.768 341 P CB -0.979 30.767 31.700 0.077 0.000 0.842 342 P HA 0.126 nan 4.420 nan 0.000 0.271 342 P C -0.507 176.688 177.300 -0.175 0.000 1.216 342 P CA 0.283 63.135 63.100 -0.413 0.000 0.776 342 P CB 0.773 31.841 31.700 -1.054 0.000 0.881 343 Q N 1.627 121.425 119.800 -0.002 0.000 2.347 343 Q HA 0.367 4.706 4.340 -0.001 0.000 0.271 343 Q C -0.436 175.610 176.000 0.076 0.000 1.064 343 Q CA -1.136 54.690 55.803 0.038 0.000 0.800 343 Q CB 2.369 31.173 28.738 0.110 0.000 1.304 343 Q HN 0.417 nan 8.270 nan 0.000 0.438 344 M N 5.274 124.873 119.600 -0.002 0.000 2.356 344 M HA 0.149 4.628 4.480 -0.001 0.000 0.348 344 M C -2.201 174.082 176.300 -0.027 0.000 1.595 344 M CA -1.068 54.218 55.300 -0.023 0.000 1.095 344 M CB 0.223 32.772 32.600 -0.086 0.000 1.963 344 M HN 0.185 nan 8.290 nan 0.000 0.459 345 P HA 0.103 nan 4.420 nan 0.000 0.272 345 P C -0.853 176.427 177.300 -0.034 0.000 1.230 345 P CA 0.136 63.280 63.100 0.072 0.000 0.788 345 P CB 0.423 32.152 31.700 0.048 0.000 0.949 346 H N -0.142 118.933 119.070 0.009 0.000 2.517 346 H HA 0.290 4.845 4.556 -0.001 0.000 0.346 346 H C 0.176 175.500 175.328 -0.007 0.000 1.222 346 H CA -0.366 55.719 56.048 0.061 0.000 1.314 346 H CB 0.378 30.207 29.762 0.112 0.000 1.609 346 H HN 0.286 nan 8.280 nan 0.000 0.571 347 F N 0.405 120.460 119.950 0.176 0.000 2.406 347 F HA 0.224 4.750 4.527 -0.001 0.000 0.327 347 F C 1.255 177.118 175.800 0.105 0.000 1.153 347 F CA 0.000 58.070 58.000 0.116 0.000 1.218 347 F CB 0.586 39.636 39.000 0.083 0.000 1.215 347 F HN 0.251 nan 8.300 nan 0.000 0.570 348 R N 0.000 120.647 120.500 0.244 0.000 2.786 348 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 348 R CA 0.000 56.190 56.100 0.150 0.000 0.921 348 R CB 0.000 30.360 30.300 0.100 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535