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 2okj_1_A DATA FIRST_RESID 93 DATA SEQUENCE TDFSNLFARD LLPAKNGEEQ TVQFLLEVVD ILLNYVRKTF DRSTKVLDFH DATA SEQUENCE HPHQLLEGME GFNLELSDHP ESLEQILVDC RDTLKYGVRT GHPRFFNQLS DATA SEQUENCE TGLDIIGLAG EWLTSTANTN MFTYEIAPVF VLMEQITLKK MREIVGWSSK DATA SEQUENCE DGDGIFSPGG AISNMYSIMA ARYKYFPEVK TKGMAAVPKL VLFTSEQSHY DATA SEQUENCE SIKKAGAALG FGTDNVILIK CNERGKIIPA DFEAKILEAK QKGYVPFYVN DATA SEQUENCE ATAGTTVYGA FDPIQEIADI CEKYNLWLHV DAAWGGGLLM SRKHRHKLNG DATA SEQUENCE IERANSVTWN PHXMMGVLLQ CSAILVKEKG ILQGCNQMCA GYLFQPDKQY DATA SEQUENCE DVSYDTGDKA IQCGRHVDIF KFWLMWKAKG TVGFENQINK CLELAEYLYA DATA SEQUENCE KIKNREEFEM VFNGEPEHTN VCFWYIPQSL RGVPDSPQRR EKLHKVAPKI DATA SEQUENCE KALMMESGTT MVGYQPQGDK ANFFRMVISN PAATQSDIDF LIEEIERLGQ DATA SEQUENCE D 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 93 T HA 0.000 nan 4.350 nan 0.000 0.228 93 T C 0.000 174.671 174.700 -0.048 0.000 1.109 93 T CA 0.000 62.084 62.100 -0.027 0.000 1.349 93 T CB 0.000 68.846 68.868 -0.037 0.000 0.612 94 D N -0.173 120.161 120.400 -0.110 0.000 4.471 94 D HA -0.183 4.446 4.640 -0.018 0.000 0.191 94 D C 0.655 176.743 176.300 -0.353 0.000 0.625 94 D CA 3.087 56.939 54.000 -0.246 0.000 1.190 94 D CB -1.504 39.199 40.800 -0.163 0.000 0.677 94 D HN 0.566 nan 8.370 nan 0.000 0.467 95 F N -0.059 119.878 119.950 -0.022 0.000 2.695 95 F HA 0.476 4.993 4.527 -0.018 0.000 0.303 95 F C 2.473 178.205 175.800 -0.113 0.000 1.091 95 F CA 0.685 58.656 58.000 -0.048 0.000 1.300 95 F CB 0.115 39.117 39.000 0.002 0.000 1.071 95 F HN 0.258 nan 8.300 nan 0.000 0.578 96 S N 0.106 115.834 115.700 0.046 0.000 2.419 96 S HA -0.186 4.273 4.470 -0.018 0.000 0.233 96 S C 1.630 176.169 174.600 -0.101 0.000 1.016 96 S CA 1.421 59.609 58.200 -0.020 0.000 0.974 96 S CB -0.374 62.828 63.200 0.003 0.000 0.786 96 S HN 0.412 nan 8.310 nan 0.000 0.492 97 N N 0.107 118.752 118.700 -0.091 0.000 2.299 97 N HA 0.316 5.046 4.740 -0.018 0.000 0.246 97 N C -1.038 174.442 175.510 -0.050 0.000 1.254 97 N CA -0.045 52.973 53.050 -0.055 0.000 0.879 97 N CB 0.400 38.920 38.487 0.055 0.000 1.214 97 N HN 0.311 nan 8.380 nan 0.000 0.510 98 L N 0.918 122.030 121.223 -0.185 0.000 2.334 98 L HA 0.561 4.890 4.340 -0.018 0.000 0.275 98 L C -0.913 175.735 176.870 -0.370 0.000 1.036 98 L CA -0.590 54.199 54.840 -0.085 0.000 0.807 98 L CB 1.168 43.247 42.059 0.033 0.000 1.231 98 L HN -0.089 nan 8.230 nan 0.000 0.438 99 F N -0.618 119.331 119.950 -0.001 0.000 2.611 99 F HA 0.451 4.967 4.527 -0.018 0.000 0.324 99 F C 0.950 176.697 175.800 -0.088 0.000 1.061 99 F CA -0.613 57.364 58.000 -0.037 0.000 0.954 99 F CB 1.763 40.751 39.000 -0.019 0.000 1.301 99 F HN 0.474 nan 8.300 nan 0.000 0.482 100 A N 1.125 123.982 122.820 0.062 0.000 1.978 100 A HA -0.161 4.149 4.320 -0.018 0.000 0.220 100 A C 2.136 179.718 177.584 -0.004 0.000 1.170 100 A CA 1.810 53.812 52.037 -0.059 0.000 0.636 100 A CB -0.812 18.147 19.000 -0.069 0.000 0.810 100 A HN 0.803 nan 8.150 nan 0.000 0.448 101 R N -0.658 119.874 120.500 0.054 0.000 2.237 101 R HA -0.082 4.247 4.340 -0.018 0.000 0.219 101 R C 0.199 176.517 176.300 0.030 0.000 1.080 101 R CA 1.497 57.615 56.100 0.029 0.000 0.995 101 R CB -0.472 29.836 30.300 0.015 0.000 0.875 101 R HN 0.320 nan 8.270 nan 0.000 0.462 102 D N 0.998 121.430 120.400 0.053 0.000 2.348 102 D HA 0.130 4.759 4.640 -0.018 0.000 0.211 102 D C 0.826 177.140 176.300 0.024 0.000 0.998 102 D CA 0.305 54.333 54.000 0.046 0.000 0.873 102 D CB 0.238 41.086 40.800 0.080 0.000 0.925 102 D HN 0.206 nan 8.370 nan 0.000 0.524 103 L N 0.587 121.811 121.223 0.002 0.000 2.454 103 L HA 0.259 4.588 4.340 -0.018 0.000 0.256 103 L C 0.736 177.608 176.870 0.003 0.000 1.136 103 L CA -0.929 53.909 54.840 -0.004 0.000 0.804 103 L CB 0.792 42.820 42.059 -0.051 0.000 1.181 103 L HN -0.235 nan 8.230 nan 0.000 0.469 104 L N 2.246 123.477 121.223 0.013 0.000 2.559 104 L HA -0.027 4.302 4.340 -0.018 0.000 0.282 104 L C -1.062 175.811 176.870 0.005 0.000 1.232 104 L CA -0.785 54.062 54.840 0.012 0.000 0.885 104 L CB 0.061 42.132 42.059 0.019 0.000 1.131 104 L HN 0.549 nan 8.230 nan 0.000 0.498 105 P HA 0.053 nan 4.420 nan 0.000 0.253 105 P C 0.139 177.442 177.300 0.005 0.000 1.260 105 P CA -0.037 63.066 63.100 0.005 0.000 0.800 105 P CB 0.221 31.922 31.700 0.003 0.000 1.162 106 A N 0.780 123.603 122.820 0.005 0.000 2.540 106 A HA 0.310 4.619 4.320 -0.018 0.000 0.239 106 A C 1.952 179.541 177.584 0.008 0.000 1.061 106 A CA 0.655 52.696 52.037 0.006 0.000 0.758 106 A CB 0.053 19.058 19.000 0.009 0.000 0.991 106 A HN 0.233 nan 8.150 nan 0.000 0.502 107 K N 2.086 122.489 120.400 0.006 0.000 2.059 107 K HA -0.205 4.105 4.320 -0.018 0.000 0.212 107 K C 0.954 177.558 176.600 0.007 0.000 1.050 107 K CA 2.302 58.592 56.287 0.005 0.000 0.927 107 K CB -0.697 31.805 32.500 0.003 0.000 0.714 107 K HN 0.834 nan 8.250 nan 0.000 0.447 108 N N -0.590 118.115 118.700 0.009 0.000 2.273 108 N HA 0.116 4.846 4.740 -0.018 0.000 0.231 108 N C 1.181 176.699 175.510 0.014 0.000 1.134 108 N CA 0.565 53.621 53.050 0.010 0.000 0.856 108 N CB 0.955 39.446 38.487 0.007 0.000 1.068 108 N HN 0.473 nan 8.380 nan 0.000 0.510 109 G N 0.235 109.045 108.800 0.017 0.000 3.233 109 G HA2 -0.076 3.874 3.960 -0.018 0.000 0.227 109 G HA3 -0.076 3.874 3.960 -0.018 0.000 0.227 109 G C 1.180 176.100 174.900 0.033 0.000 1.175 109 G CA -0.163 44.952 45.100 0.025 0.000 0.781 109 G HN 0.278 nan 8.290 nan 0.000 0.542 110 E N 0.388 120.605 120.200 0.028 0.000 2.051 110 E HA -0.130 4.209 4.350 -0.018 0.000 0.192 110 E C 2.584 179.210 176.600 0.043 0.000 0.991 110 E CA 1.428 57.847 56.400 0.032 0.000 0.799 110 E CB 0.047 29.761 29.700 0.023 0.000 0.748 110 E HN 0.468 nan 8.360 nan 0.000 0.449 111 E N 0.802 121.023 120.200 0.036 0.000 2.077 111 E HA -0.249 4.090 4.350 -0.018 0.000 0.193 111 E C 1.788 178.427 176.600 0.064 0.000 0.989 111 E CA 1.626 58.049 56.400 0.039 0.000 0.800 111 E CB -0.742 nan 29.700 nan 0.000 0.746 111 E HN 0.444 nan 8.360 nan 0.000 0.452 112 Q N -0.393 119.449 119.800 0.070 0.000 2.172 112 Q HA -0.035 4.294 4.340 -0.018 0.000 0.200 112 Q C 2.554 178.679 176.000 0.208 0.000 0.964 112 Q CA 1.667 57.544 55.803 0.122 0.000 0.855 112 Q CB 0.051 28.839 28.738 0.083 0.000 0.918 112 Q HN 0.559 nan 8.270 nan 0.000 0.444 113 T N 0.248 114.888 114.554 0.144 0.000 2.708 113 T HA -0.127 4.212 4.350 -0.018 0.000 0.266 113 T C 1.986 176.793 174.700 0.179 0.000 1.037 113 T CA 1.326 63.522 62.100 0.159 0.000 1.146 113 T CB -0.279 68.644 68.868 0.091 0.000 0.865 113 T HN 0.045 nan 8.240 nan 0.000 0.435 114 V N 1.613 121.599 119.914 0.120 0.000 2.287 114 V HA -0.178 3.931 4.120 -0.018 0.000 0.248 114 V C 2.824 178.982 176.094 0.107 0.000 1.053 114 V CA 1.547 63.900 62.300 0.088 0.000 1.027 114 V CB -0.591 31.267 31.823 0.059 0.000 0.646 114 V HN 0.387 nan 8.190 nan 0.000 0.447 115 Q N -1.022 118.876 119.800 0.164 0.000 2.084 115 Q HA -0.181 4.149 4.340 -0.018 0.000 0.202 115 Q C 2.085 178.272 176.000 0.312 0.000 0.978 115 Q CA 1.855 57.793 55.803 0.225 0.000 0.844 115 Q CB -0.646 28.234 28.738 0.237 0.000 0.898 115 Q HN 0.677 nan 8.270 nan 0.000 0.426 116 F N 1.130 121.210 119.950 0.217 0.000 2.069 116 F HA -0.195 4.321 4.527 -0.019 0.000 0.298 116 F C 1.991 177.716 175.800 -0.125 0.000 1.113 116 F CA 1.264 59.234 58.000 -0.051 0.000 1.214 116 F CB -0.371 38.600 39.000 -0.049 0.000 0.978 116 F HN -0.011 nan 8.300 nan 0.000 0.474 117 L N -0.205 120.921 121.223 -0.162 0.000 2.083 117 L HA -0.225 4.104 4.340 -0.018 0.000 0.209 117 L C 2.496 179.194 176.870 -0.287 0.000 1.083 117 L CA 1.007 55.672 54.840 -0.292 0.000 0.752 117 L CB -0.701 41.304 42.059 -0.090 0.000 0.899 117 L HN 0.254 nan 8.230 nan 0.000 0.433 118 L N -0.727 120.403 121.223 -0.156 0.000 2.141 118 L HA -0.164 4.166 4.340 -0.018 0.000 0.209 118 L C 2.650 179.429 176.870 -0.152 0.000 1.094 118 L CA 0.849 55.620 54.840 -0.116 0.000 0.763 118 L CB -0.389 41.653 42.059 -0.028 0.000 0.908 118 L HN 0.270 nan 8.230 nan 0.000 0.437 119 E N -0.291 119.783 120.200 -0.211 0.000 2.107 119 E HA -0.127 4.212 4.350 -0.018 0.000 0.191 119 E C 2.351 178.743 176.600 -0.347 0.000 0.982 119 E CA 0.936 57.189 56.400 -0.245 0.000 0.809 119 E CB -0.122 29.401 29.700 -0.295 0.000 0.756 119 E HN 0.305 nan 8.360 nan 0.000 0.459 120 V N 1.040 120.639 119.914 -0.524 0.000 2.307 120 V HA -0.205 3.904 4.120 -0.018 0.000 0.245 120 V C 2.589 178.487 176.094 -0.326 0.000 1.045 120 V CA 1.259 63.268 62.300 -0.486 0.000 1.024 120 V CB -0.579 30.870 31.823 -0.623 0.000 0.651 120 V HN 0.054 nan 8.190 nan 0.000 0.449 121 V N 0.201 119.925 119.914 -0.316 0.000 2.332 121 V HA -0.311 3.798 4.120 -0.018 0.000 0.248 121 V C 2.416 178.450 176.094 -0.099 0.000 1.055 121 V CA 2.347 64.500 62.300 -0.245 0.000 1.038 121 V CB -0.671 31.018 31.823 -0.223 0.000 0.651 121 V HN 0.626 nan 8.190 nan 0.000 0.450 122 D N -0.089 120.252 120.400 -0.097 0.000 2.123 122 D HA -0.154 4.476 4.640 -0.018 0.000 0.196 122 D C 2.066 178.348 176.300 -0.029 0.000 0.992 122 D CA 1.478 55.452 54.000 -0.043 0.000 0.833 122 D CB 0.004 40.774 40.800 -0.050 0.000 0.954 122 D HN 0.454 nan 8.370 nan 0.000 0.455 123 I N 0.607 121.134 120.570 -0.073 0.000 2.226 123 I HA -0.265 3.895 4.170 -0.018 0.000 0.245 123 I C 2.472 178.595 176.117 0.010 0.000 1.100 123 I CA 0.641 61.910 61.300 -0.053 0.000 1.374 123 I CB -0.144 37.788 38.000 -0.114 0.000 1.057 123 I HN 0.022 nan 8.210 nan 0.000 0.413 124 L N -0.514 120.713 121.223 0.007 0.000 2.109 124 L HA -0.184 4.145 4.340 -0.018 0.000 0.207 124 L C 2.479 179.484 176.870 0.224 0.000 1.086 124 L CA 0.670 55.579 54.840 0.115 0.000 0.760 124 L CB -0.543 41.588 42.059 0.119 0.000 0.910 124 L HN 0.218 nan 8.230 nan 0.000 0.437 125 L N 0.309 121.637 121.223 0.175 0.000 2.046 125 L HA -0.219 4.110 4.340 -0.018 0.000 0.208 125 L C 2.394 179.343 176.870 0.131 0.000 1.077 125 L CA 1.660 56.601 54.840 0.168 0.000 0.747 125 L CB -1.332 40.801 42.059 0.123 0.000 0.896 125 L HN 0.392 nan 8.230 nan 0.000 0.432 126 N N -1.222 117.538 118.700 0.101 0.000 2.166 126 N HA -0.293 4.436 4.740 -0.018 0.000 0.186 126 N C 2.166 177.734 175.510 0.097 0.000 1.019 126 N CA 1.303 54.398 53.050 0.076 0.000 0.856 126 N CB -0.101 38.415 38.487 0.049 0.000 0.993 126 N HN 0.389 nan 8.380 nan 0.000 0.426 127 Y N 1.522 121.829 120.300 0.012 0.000 2.200 127 Y HA -0.130 4.409 4.550 -0.018 0.000 0.290 127 Y C 2.345 178.257 175.900 0.021 0.000 1.137 127 Y CA 1.189 59.289 58.100 0.000 0.000 1.163 127 Y CB -0.304 38.152 38.460 -0.007 0.000 0.988 127 Y HN -0.137 nan 8.280 nan 0.000 0.518 128 V N 0.767 120.798 119.914 0.195 0.000 2.295 128 V HA -0.329 3.780 4.120 -0.018 0.000 0.246 128 V C 2.376 178.572 176.094 0.170 0.000 1.049 128 V CA 2.272 64.678 62.300 0.177 0.000 1.024 128 V CB -0.614 31.349 31.823 0.234 0.000 0.648 128 V HN 0.352 nan 8.190 nan 0.000 0.447 129 R N 0.130 120.698 120.500 0.112 0.000 2.096 129 R HA -0.179 4.150 4.340 -0.018 0.000 0.240 129 R C 2.532 178.855 176.300 0.038 0.000 1.139 129 R CA 1.943 58.093 56.100 0.085 0.000 0.952 129 R CB -0.456 29.868 30.300 0.040 0.000 0.854 129 R HN 0.342 nan 8.270 nan 0.000 0.436 130 K N -0.359 120.003 120.400 -0.062 0.000 2.288 130 K HA -0.019 4.291 4.320 -0.018 0.000 0.201 130 K C 2.138 178.593 176.600 -0.241 0.000 1.048 130 K CA 1.276 57.482 56.287 -0.135 0.000 0.956 130 K CB -0.428 31.979 32.500 -0.155 0.000 0.746 130 K HN 0.374 nan 8.250 nan 0.000 0.461 131 T N 0.533 114.869 114.554 -0.362 0.000 2.788 131 T HA -0.051 4.288 4.350 -0.018 0.000 0.268 131 T C 1.147 175.460 174.700 -0.645 0.000 1.044 131 T CA 1.425 63.178 62.100 -0.578 0.000 1.139 131 T CB -0.312 68.103 68.868 -0.754 0.000 0.867 131 T HN 0.397 nan 8.240 nan 0.000 0.454 132 F N 0.688 120.494 119.950 -0.240 0.000 2.765 132 F HA 0.296 4.812 4.527 -0.018 0.000 0.302 132 F C 0.707 176.363 175.800 -0.240 0.000 1.111 132 F CA -0.671 57.190 58.000 -0.232 0.000 1.359 132 F CB 0.201 39.109 39.000 -0.153 0.000 1.097 132 F HN -0.031 nan 8.300 nan 0.000 0.577 133 D N 0.403 120.727 120.400 -0.126 0.000 2.274 133 D HA 0.194 4.824 4.640 -0.018 0.000 0.239 133 D C 1.104 177.289 176.300 -0.192 0.000 1.104 133 D CA -0.196 53.734 54.000 -0.116 0.000 0.840 133 D CB 0.933 41.691 40.800 -0.070 0.000 1.100 133 D HN 0.078 nan 8.370 nan 0.000 0.477 134 R N 1.374 121.775 120.500 -0.166 0.000 2.276 134 R HA -0.040 4.290 4.340 -0.018 0.000 0.203 134 R C 1.925 178.201 176.300 -0.040 0.000 1.017 134 R CA 0.781 56.794 56.100 -0.146 0.000 1.010 134 R CB 0.152 30.362 30.300 -0.149 0.000 0.900 134 R HN 0.451 nan 8.270 nan 0.000 0.469 135 S N -0.492 115.186 115.700 -0.037 0.000 2.428 135 S HA -0.040 4.419 4.470 -0.018 0.000 0.230 135 S C 0.931 175.537 174.600 0.010 0.000 1.014 135 S CA 0.400 58.591 58.200 -0.016 0.000 0.957 135 S CB -0.098 63.091 63.200 -0.019 0.000 0.784 135 S HN 0.018 nan 8.310 nan 0.000 0.499 136 T N 3.225 117.795 114.554 0.027 0.000 2.916 136 T HA 0.231 4.570 4.350 -0.018 0.000 0.303 136 T C 0.016 174.764 174.700 0.081 0.000 1.025 136 T CA -0.188 61.934 62.100 0.037 0.000 1.142 136 T CB 0.627 69.497 68.868 0.002 0.000 0.947 136 T HN 0.300 nan 8.240 nan 0.000 0.544 137 K N 1.780 122.174 120.400 -0.011 0.000 2.295 137 K HA 0.166 4.476 4.320 -0.018 0.000 0.270 137 K C 1.255 177.738 176.600 -0.195 0.000 1.011 137 K CA -0.522 55.714 56.287 -0.085 0.000 0.953 137 K CB 0.685 33.159 32.500 -0.043 0.000 0.956 137 K HN 0.272 nan 8.250 nan 0.000 0.477 138 V N 2.784 122.477 119.914 -0.368 0.000 2.343 138 V HA -0.142 3.967 4.120 -0.018 0.000 0.247 138 V C 0.827 176.847 176.094 -0.123 0.000 1.051 138 V CA 1.434 63.508 62.300 -0.377 0.000 1.036 138 V CB -0.888 30.751 31.823 -0.306 0.000 0.654 138 V HN 0.686 nan 8.190 nan 0.000 0.451 139 L N -2.819 118.372 121.223 -0.052 0.000 2.622 139 L HA 0.709 5.038 4.340 -0.018 0.000 0.258 139 L C -1.750 175.140 176.870 0.033 0.000 0.996 139 L CA -0.872 53.981 54.840 0.022 0.000 0.858 139 L CB 2.288 44.397 42.059 0.083 0.000 1.449 139 L HN -0.119 nan 8.230 nan 0.000 0.411 140 D N 1.676 122.106 120.400 0.050 0.000 2.477 140 D HA 0.321 4.950 4.640 -0.018 0.000 0.239 140 D C -0.964 175.261 176.300 -0.124 0.000 1.102 140 D CA -0.123 53.876 54.000 -0.001 0.000 0.901 140 D CB 0.567 41.407 40.800 0.067 0.000 1.026 140 D HN 0.463 nan 8.370 nan 0.000 0.515 141 F N 4.337 124.135 119.950 -0.253 0.000 2.529 141 F HA 0.269 4.785 4.527 -0.018 0.000 0.365 141 F C -0.302 175.193 175.800 -0.509 0.000 1.102 141 F CA 0.339 58.185 58.000 -0.257 0.000 1.271 141 F CB 0.384 39.290 39.000 -0.156 0.000 1.120 141 F HN 0.348 nan 8.300 nan 0.000 0.579 142 H N 4.771 123.197 119.070 -1.073 0.000 2.865 142 H HA 0.224 4.769 4.556 -0.018 0.000 0.362 142 H C -0.417 174.178 175.328 -1.221 0.000 1.114 142 H CA -0.777 54.737 56.048 -0.889 0.000 1.208 142 H CB 1.233 30.752 29.762 -0.407 0.000 1.727 142 H HN 0.607 nan 8.280 nan 0.000 0.534 143 H N 2.685 121.313 119.070 -0.737 0.000 2.852 143 H HA -0.037 4.508 4.556 -0.018 0.000 0.362 143 H C -1.422 173.660 175.328 -0.411 0.000 1.122 143 H CA -0.911 54.838 56.048 -0.499 0.000 1.419 143 H CB 0.984 30.458 29.762 -0.481 0.000 1.401 143 H HN 0.395 nan 8.280 nan 0.000 0.609 144 P HA -0.206 nan 4.420 nan 0.000 0.216 144 P C 1.173 178.432 177.300 -0.069 0.000 1.154 144 P CA 1.903 64.970 63.100 -0.055 0.000 0.865 144 P CB -0.025 31.700 31.700 0.043 0.000 0.789 145 H N -1.180 117.902 119.070 0.021 0.000 2.457 145 H HA -0.044 4.502 4.556 -0.018 0.000 0.294 145 H C 1.802 177.107 175.328 -0.038 0.000 1.064 145 H CA 1.107 57.148 56.048 -0.012 0.000 1.330 145 H CB -1.382 28.374 29.762 -0.011 0.000 1.395 145 H HN 0.194 nan 8.280 nan 0.000 0.541 146 Q N 0.411 119.992 119.800 -0.365 0.000 2.084 146 Q HA -0.046 4.284 4.340 -0.018 0.000 0.202 146 Q C 2.280 178.144 176.000 -0.227 0.000 0.978 146 Q CA 1.536 57.205 55.803 -0.222 0.000 0.844 146 Q CB 0.021 28.614 28.738 -0.242 0.000 0.898 146 Q HN 0.511 nan 8.270 nan 0.000 0.426 147 L N 0.068 121.143 121.223 -0.248 0.000 2.095 147 L HA -0.136 4.194 4.340 -0.018 0.000 0.204 147 L C 2.270 179.032 176.870 -0.179 0.000 1.080 147 L CA 0.615 55.296 54.840 -0.266 0.000 0.759 147 L CB -0.268 41.658 42.059 -0.222 0.000 0.914 147 L HN 0.236 nan 8.230 nan 0.000 0.439 148 L N -0.206 120.947 121.223 -0.116 0.000 2.017 148 L HA -0.197 4.132 4.340 -0.018 0.000 0.208 148 L C 1.135 177.958 176.870 -0.079 0.000 1.073 148 L CA 1.182 55.970 54.840 -0.086 0.000 0.745 148 L CB -0.315 41.724 42.059 -0.035 0.000 0.894 148 L HN 0.212 nan 8.230 nan 0.000 0.432 149 E N 0.661 120.831 120.200 -0.049 0.000 2.676 149 E HA 0.243 4.582 4.350 -0.018 0.000 0.318 149 E C 0.237 176.802 176.600 -0.060 0.000 1.514 149 E CA 0.165 56.544 56.400 -0.035 0.000 1.667 149 E CB -0.485 29.221 29.700 0.010 0.000 1.336 149 E HN 0.388 nan 8.360 nan 0.000 0.492 150 G N 2.069 110.819 108.800 -0.085 0.000 3.277 150 G HA2 -0.210 3.739 3.960 -0.018 0.000 0.684 150 G HA3 -0.210 3.739 3.960 -0.018 0.000 0.684 150 G C -0.455 174.387 174.900 -0.097 0.000 0.923 150 G CA -0.764 44.288 45.100 -0.080 0.000 0.779 150 G HN 0.117 nan 8.290 nan 0.000 0.508 151 M N 1.297 120.851 119.600 -0.077 0.000 2.535 151 M HA 0.387 4.856 4.480 -0.018 0.000 0.314 151 M C 0.544 176.889 176.300 0.074 0.000 1.153 151 M CA -1.112 54.159 55.300 -0.048 0.000 0.924 151 M CB 1.781 34.301 32.600 -0.133 0.000 1.710 151 M HN 0.642 nan 8.290 nan 0.000 0.451 152 E N 0.812 121.062 120.200 0.083 0.000 2.585 152 E HA 0.281 4.620 4.350 -0.018 0.000 0.252 152 E C 1.184 177.868 176.600 0.140 0.000 0.981 152 E CA 1.067 57.524 56.400 0.096 0.000 0.943 152 E CB -0.475 29.277 29.700 0.087 0.000 0.923 152 E HN 0.997 nan 8.360 nan 0.000 0.486 153 G N 2.469 111.337 108.800 0.114 0.000 2.212 153 G HA2 -0.311 3.639 3.960 -0.018 0.000 0.267 153 G HA3 -0.311 3.639 3.960 -0.018 0.000 0.267 153 G C -0.072 174.960 174.900 0.221 0.000 1.002 153 G CA 0.557 45.733 45.100 0.127 0.000 0.729 153 G HN 0.634 nan 8.290 nan 0.000 0.517 154 F N 1.075 121.031 119.950 0.011 0.000 2.646 154 F HA 0.604 5.120 4.527 -0.018 0.000 0.364 154 F C -0.524 175.266 175.800 -0.016 0.000 1.137 154 F CA -2.630 55.376 58.000 0.008 0.000 1.085 154 F CB 1.020 40.038 39.000 0.030 0.000 1.331 154 F HN 0.041 nan 8.300 nan 0.000 0.472 155 N N 5.268 123.833 118.700 -0.226 0.000 2.425 155 N HA 0.317 5.047 4.740 -0.018 0.000 0.268 155 N C 0.405 175.662 175.510 -0.421 0.000 0.991 155 N CA -0.331 52.550 53.050 -0.283 0.000 0.931 155 N CB 1.118 39.538 38.487 -0.112 0.000 1.130 155 N HN 0.710 nan 8.380 nan 0.000 0.493 156 L N 1.026 121.978 121.223 -0.453 0.000 2.313 156 L HA 0.115 4.445 4.340 -0.018 0.000 0.214 156 L C 0.667 177.425 176.870 -0.187 0.000 1.119 156 L CA 0.549 55.171 54.840 -0.364 0.000 0.809 156 L CB -0.214 41.654 42.059 -0.320 0.000 0.933 156 L HN 0.506 nan 8.230 nan 0.000 0.449 157 E N 1.223 121.336 120.200 -0.146 0.000 2.415 157 E HA 0.199 4.539 4.350 -0.018 0.000 0.262 157 E C -0.318 176.245 176.600 -0.063 0.000 1.038 157 E CA 0.182 56.531 56.400 -0.086 0.000 0.921 157 E CB 1.066 30.726 29.700 -0.068 0.000 0.950 157 E HN 0.157 nan 8.360 nan 0.000 0.438 158 L N 1.149 122.346 121.223 -0.044 0.000 2.352 158 L HA 0.404 4.734 4.340 -0.018 0.000 0.269 158 L C 0.592 177.450 176.870 -0.020 0.000 1.034 158 L CA -0.484 54.339 54.840 -0.028 0.000 0.806 158 L CB 1.357 43.400 42.059 -0.027 0.000 1.244 158 L HN 0.590 nan 8.230 nan 0.000 0.447 159 S N -1.698 113.995 115.700 -0.012 0.000 2.720 159 S HA 0.371 4.830 4.470 -0.018 0.000 0.287 159 S C -0.111 174.464 174.600 -0.041 0.000 1.168 159 S CA -0.824 57.370 58.200 -0.009 0.000 0.832 159 S CB 1.659 64.875 63.200 0.026 0.000 1.166 159 S HN 0.539 nan 8.310 nan 0.000 0.493 160 D N 0.569 120.918 120.400 -0.084 0.000 2.178 160 D HA 0.029 4.658 4.640 -0.018 0.000 0.202 160 D C 0.171 176.243 176.300 -0.379 0.000 0.974 160 D CA 1.474 55.319 54.000 -0.259 0.000 0.841 160 D CB -0.223 40.347 40.800 -0.382 0.000 0.953 160 D HN 0.545 nan 8.370 nan 0.000 0.478 161 H N 0.101 119.170 119.070 -0.001 0.000 2.529 161 H HA 0.306 4.851 4.556 -0.018 0.000 0.348 161 H C -1.840 173.508 175.328 0.033 0.000 1.152 161 H CA -1.616 54.432 56.048 0.000 0.000 1.202 161 H CB 1.341 31.099 29.762 -0.007 0.000 1.562 161 H HN -0.024 nan 8.280 nan 0.000 0.515 162 P HA 0.097 nan 4.420 nan 0.000 0.271 162 P C -0.226 177.245 177.300 0.284 0.000 1.218 162 P CA -0.189 63.029 63.100 0.196 0.000 0.780 162 P CB 1.509 33.344 31.700 0.225 0.000 0.901 163 E N 0.332 120.656 120.200 0.206 0.000 2.318 163 E HA 0.243 4.582 4.350 -0.018 0.000 0.265 163 E C 0.412 177.050 176.600 0.063 0.000 1.069 163 E CA -0.638 55.855 56.400 0.155 0.000 0.893 163 E CB 0.733 30.479 29.700 0.077 0.000 1.076 163 E HN 0.517 nan 8.360 nan 0.000 0.414 164 S N 1.124 116.728 115.700 -0.160 0.000 2.584 164 S HA 0.048 4.507 4.470 -0.018 0.000 0.270 164 S C 1.203 175.644 174.600 -0.266 0.000 1.346 164 S CA -0.486 57.383 58.200 -0.552 0.000 1.018 164 S CB 0.442 63.359 63.200 -0.471 0.000 0.899 164 S HN 0.533 nan 8.310 nan 0.000 0.542 165 L N 0.354 121.409 121.223 -0.280 0.000 2.191 165 L HA -0.088 4.241 4.340 -0.018 0.000 0.212 165 L C 2.855 179.694 176.870 -0.052 0.000 1.103 165 L CA 1.635 56.378 54.840 -0.162 0.000 0.769 165 L CB -0.667 41.280 42.059 -0.186 0.000 0.908 165 L HN 0.816 nan 8.230 nan 0.000 0.438 166 E N 0.452 120.648 120.200 -0.007 0.000 2.077 166 E HA -0.276 4.064 4.350 -0.018 0.000 0.193 166 E C 2.125 178.727 176.600 0.003 0.000 0.989 166 E CA 1.364 57.781 56.400 0.029 0.000 0.800 166 E CB -0.051 29.694 29.700 0.076 0.000 0.746 166 E HN 0.253 nan 8.360 nan 0.000 0.452 167 Q N -0.249 119.547 119.800 -0.007 0.000 2.167 167 Q HA -0.021 4.309 4.340 -0.018 0.000 0.202 167 Q C 1.906 177.930 176.000 0.041 0.000 0.970 167 Q CA 1.112 56.928 55.803 0.022 0.000 0.855 167 Q CB -0.222 28.531 28.738 0.025 0.000 0.911 167 Q HN 0.353 nan 8.270 nan 0.000 0.438 168 I N 0.036 120.623 120.570 0.029 0.000 2.179 168 I HA -0.256 3.903 4.170 -0.018 0.000 0.242 168 I C 2.077 178.229 176.117 0.059 0.000 1.088 168 I CA 1.164 62.502 61.300 0.064 0.000 1.357 168 I CB -1.131 36.911 38.000 0.070 0.000 1.051 168 I HN 0.283 nan 8.210 nan 0.000 0.409 169 L N -0.199 121.039 121.223 0.026 0.000 2.083 169 L HA -0.188 4.141 4.340 -0.018 0.000 0.209 169 L C 2.627 179.460 176.870 -0.062 0.000 1.083 169 L CA 0.770 55.569 54.840 -0.068 0.000 0.752 169 L CB -0.620 41.349 42.059 -0.150 0.000 0.899 169 L HN 0.026 nan 8.230 nan 0.000 0.433 170 V N -0.314 119.586 119.914 -0.024 0.000 2.343 170 V HA -0.279 3.831 4.120 -0.018 0.000 0.247 170 V C 2.084 178.156 176.094 -0.036 0.000 1.051 170 V CA 1.835 64.121 62.300 -0.023 0.000 1.036 170 V CB -0.506 31.328 31.823 0.019 0.000 0.654 170 V HN 0.434 nan 8.190 nan 0.000 0.451 171 D N -0.571 119.856 120.400 0.045 0.000 2.144 171 D HA -0.156 4.473 4.640 -0.018 0.000 0.199 171 D C 2.168 178.458 176.300 -0.017 0.000 0.984 171 D CA 1.596 55.668 54.000 0.120 0.000 0.834 171 D CB -0.405 40.533 40.800 0.230 0.000 0.955 171 D HN 0.457 nan 8.370 nan 0.000 0.465 172 C N 0.599 119.874 119.300 -0.043 0.000 2.453 172 C HA -0.041 4.408 4.460 -0.018 0.000 0.277 172 C C 2.667 177.564 174.990 -0.156 0.000 1.262 172 C CA 0.246 59.207 59.018 -0.095 0.000 1.718 172 C CB -0.710 26.962 27.740 -0.112 0.000 2.031 172 C HN 0.363 nan 8.230 nan 0.000 0.480 173 R N 0.776 121.182 120.500 -0.157 0.000 2.081 173 R HA -0.128 4.201 4.340 -0.018 0.000 0.235 173 R C 1.708 177.861 176.300 -0.243 0.000 1.131 173 R CA 1.692 57.691 56.100 -0.168 0.000 0.960 173 R CB -0.422 29.799 30.300 -0.131 0.000 0.856 173 R HN 0.548 nan 8.270 nan 0.000 0.436 174 D N -0.415 119.773 120.400 -0.353 0.000 2.144 174 D HA -0.082 4.547 4.640 -0.018 0.000 0.200 174 D C 1.801 177.799 176.300 -0.503 0.000 0.978 174 D CA 1.283 54.950 54.000 -0.556 0.000 0.833 174 D CB -0.309 39.865 40.800 -1.042 0.000 0.961 174 D HN 0.132 nan 8.370 nan 0.000 0.470 175 T N 1.111 115.413 114.554 -0.420 0.000 2.684 175 T HA -0.108 4.231 4.350 -0.018 0.000 0.267 175 T C 2.164 176.795 174.700 -0.114 0.000 1.036 175 T CA 0.734 62.751 62.100 -0.138 0.000 1.148 175 T CB -0.274 68.576 68.868 -0.029 0.000 0.863 175 T HN 0.131 nan 8.240 nan 0.000 0.436 176 L N 0.477 121.584 121.223 -0.192 0.000 2.217 176 L HA 0.016 4.346 4.340 -0.018 0.000 0.211 176 L C 2.632 179.454 176.870 -0.080 0.000 1.107 176 L CA 1.029 55.739 54.840 -0.217 0.000 0.783 176 L CB -0.388 41.450 42.059 -0.368 0.000 0.919 176 L HN 0.197 nan 8.230 nan 0.000 0.442 177 K N -0.078 120.202 120.400 -0.199 0.000 2.097 177 K HA -0.183 4.126 4.320 -0.018 0.000 0.206 177 K C 1.319 177.695 176.600 -0.374 0.000 1.049 177 K CA 1.534 57.613 56.287 -0.347 0.000 0.933 177 K CB 0.027 32.147 32.500 -0.633 0.000 0.717 177 K HN 0.222 nan 8.250 nan 0.000 0.442 178 Y N -0.209 120.084 120.300 -0.011 0.000 2.485 178 Y HA 0.299 4.838 4.550 -0.018 0.000 0.260 178 Y C 0.977 176.915 175.900 0.063 0.000 1.173 178 Y CA -0.211 57.920 58.100 0.052 0.000 1.252 178 Y CB 0.618 39.107 38.460 0.048 0.000 1.123 178 Y HN 0.033 nan 8.280 nan 0.000 0.524 179 G N -0.204 108.676 108.800 0.134 0.000 2.537 179 G HA2 0.485 4.434 3.960 -0.018 0.000 0.297 179 G HA3 0.485 4.434 3.960 -0.018 0.000 0.297 179 G C -0.979 173.974 174.900 0.087 0.000 1.310 179 G CA -0.468 44.692 45.100 0.100 0.000 1.027 179 G HN -0.131 nan 8.290 nan 0.000 0.505 180 V N 0.406 120.346 119.914 0.044 0.000 2.427 180 V HA 0.335 4.444 4.120 -0.018 0.000 0.286 180 V C 0.356 176.387 176.094 -0.106 0.000 1.034 180 V CA -0.641 61.646 62.300 -0.021 0.000 0.893 180 V CB 1.411 33.220 31.823 -0.024 0.000 0.982 180 V HN 0.615 nan 8.190 nan 0.000 0.452 181 R N 2.628 123.039 120.500 -0.148 0.000 2.429 181 R HA 0.160 4.489 4.340 -0.018 0.000 0.302 181 R C 1.239 177.249 176.300 -0.483 0.000 1.268 181 R CA 0.197 56.175 56.100 -0.203 0.000 1.090 181 R CB 0.347 30.538 30.300 -0.182 0.000 1.102 181 R HN 0.953 nan 8.270 nan 0.000 0.522 182 T N -1.826 112.378 114.554 -0.583 0.000 3.118 182 T HA -0.022 4.317 4.350 -0.018 0.000 0.260 182 T C 1.626 176.076 174.700 -0.418 0.000 1.139 182 T CA 0.706 62.230 62.100 -0.960 0.000 1.085 182 T CB 0.429 68.936 68.868 -0.602 0.000 0.934 182 T HN 0.544 nan 8.240 nan 0.000 0.518 183 G N -0.154 108.463 108.800 -0.305 0.000 2.939 183 G HA2 0.044 3.994 3.960 -0.018 0.000 0.210 183 G HA3 0.044 3.994 3.960 -0.018 0.000 0.210 183 G C 0.451 175.145 174.900 -0.343 0.000 1.160 183 G CA -0.443 44.481 45.100 -0.294 0.000 0.770 183 G HN 0.593 nan 8.290 nan 0.000 0.543 184 H N 1.529 120.388 119.070 -0.352 0.000 3.034 184 H HA 0.043 4.588 4.556 -0.018 0.000 0.324 184 H C -1.373 173.825 175.328 -0.216 0.000 1.015 184 H CA -0.993 54.881 56.048 -0.290 0.000 1.429 184 H CB 1.804 31.439 29.762 -0.212 0.000 1.429 184 H HN -0.033 nan 8.280 nan 0.000 0.585 185 P HA -0.123 nan 4.420 nan 0.000 0.218 185 P C 0.623 177.816 177.300 -0.177 0.000 1.146 185 P CA 1.625 64.642 63.100 -0.139 0.000 0.813 185 P CB 0.173 31.785 31.700 -0.147 0.000 0.778 186 R N -2.267 118.251 120.500 0.031 0.000 2.466 186 R HA 0.204 4.533 4.340 -0.018 0.000 0.279 186 R C -0.067 175.966 176.300 -0.445 0.000 0.976 186 R CA -0.441 55.519 56.100 -0.233 0.000 1.081 186 R CB -0.356 30.013 30.300 0.115 0.000 1.215 186 R HN 0.138 nan 8.270 nan 0.000 0.546 187 F N 0.623 120.236 119.950 -0.561 0.000 2.375 187 F HA 0.240 4.756 4.527 -0.017 0.000 0.362 187 F C -0.274 175.214 175.800 -0.519 0.000 1.129 187 F CA -0.694 57.067 58.000 -0.398 0.000 1.154 187 F CB 0.273 39.159 39.000 -0.189 0.000 1.205 187 F HN -0.049 nan 8.300 nan 0.000 0.513 188 F N 3.930 123.659 119.950 -0.369 0.000 2.764 188 F HA 0.215 4.731 4.527 -0.018 0.000 0.310 188 F C 1.416 176.943 175.800 -0.454 0.000 1.124 188 F CA -0.357 57.470 58.000 -0.288 0.000 1.252 188 F CB -0.215 38.739 39.000 -0.078 0.000 1.010 188 F HN 0.397 nan 8.300 nan 0.000 0.518 189 N N -0.080 118.116 118.700 -0.840 0.000 2.270 189 N HA -0.056 4.673 4.740 -0.018 0.000 0.181 189 N C 0.660 175.966 175.510 -0.340 0.000 1.016 189 N CA 1.049 53.756 53.050 -0.572 0.000 0.870 189 N CB 0.308 38.392 38.487 -0.672 0.000 0.979 189 N HN 0.115 nan 8.380 nan 0.000 0.431 190 Q N -0.822 118.784 119.800 -0.322 0.000 2.552 190 Q HA 0.213 4.542 4.340 -0.018 0.000 0.289 190 Q C 0.396 176.314 176.000 -0.136 0.000 1.097 190 Q CA -0.696 55.032 55.803 -0.125 0.000 0.812 190 Q CB 0.736 29.507 28.738 0.054 0.000 1.460 190 Q HN -0.009 nan 8.270 nan 0.000 0.452 191 L N 0.315 121.400 121.223 -0.229 0.000 2.217 191 L HA 0.027 4.357 4.340 -0.018 0.000 0.211 191 L C 0.468 177.314 176.870 -0.040 0.000 1.107 191 L CA 1.379 55.954 54.840 -0.441 0.000 0.783 191 L CB -0.103 41.459 42.059 -0.829 0.000 0.919 191 L HN 0.367 nan 8.230 nan 0.000 0.442 192 S N -0.272 115.480 115.700 0.088 0.000 2.423 192 S HA 0.530 4.989 4.470 -0.018 0.000 0.317 192 S C 0.235 174.982 174.600 0.245 0.000 1.065 192 S CA -0.603 57.722 58.200 0.208 0.000 1.111 192 S CB 0.613 63.961 63.200 0.247 0.000 0.968 192 S HN 0.391 nan 8.310 nan 0.000 0.474 193 T N -0.349 114.357 114.554 0.253 0.000 2.906 193 T HA 0.914 5.253 4.350 -0.018 0.000 0.295 193 T C 0.034 174.847 174.700 0.188 0.000 1.061 193 T CA -0.355 61.917 62.100 0.286 0.000 1.000 193 T CB 1.671 70.728 68.868 0.316 0.000 1.103 193 T HN 1.230 nan 8.240 nan 0.000 0.486 194 G N 0.206 109.075 108.800 0.115 0.000 2.619 194 G HA2 0.315 4.265 3.960 -0.018 0.000 0.686 194 G HA3 0.315 4.265 3.960 -0.018 0.000 0.686 194 G C -1.698 173.223 174.900 0.035 0.000 1.256 194 G CA -0.543 44.593 45.100 0.059 0.000 0.826 194 G HN 1.434 nan 8.290 nan 0.000 0.619 195 L N 1.264 122.512 121.223 0.042 0.000 2.377 195 L HA 0.568 4.898 4.340 -0.018 0.000 0.270 195 L C -0.251 176.722 176.870 0.172 0.000 0.991 195 L CA -0.814 54.074 54.840 0.080 0.000 0.851 195 L CB 1.533 43.604 42.059 0.020 0.000 1.218 195 L HN 0.708 nan 8.230 nan 0.000 0.420 196 D N 4.503 124.965 120.400 0.103 0.000 2.317 196 D HA 0.089 4.719 4.640 -0.018 0.000 0.252 196 D C 1.220 177.526 176.300 0.011 0.000 1.174 196 D CA -0.377 53.664 54.000 0.068 0.000 0.866 196 D CB 1.164 42.001 40.800 0.063 0.000 1.127 196 D HN 0.454 nan 8.370 nan 0.000 0.467 197 I N 4.578 125.137 120.570 -0.018 0.000 2.226 197 I HA -0.250 3.909 4.170 -0.018 0.000 0.245 197 I C 2.137 178.182 176.117 -0.120 0.000 1.100 197 I CA 0.613 61.863 61.300 -0.084 0.000 1.374 197 I CB -0.638 37.300 38.000 -0.102 0.000 1.057 197 I HN 0.572 nan 8.210 nan 0.000 0.413 198 I N 0.993 121.512 120.570 -0.084 0.000 2.252 198 I HA -0.135 4.025 4.170 -0.018 0.000 0.245 198 I C 2.727 178.810 176.117 -0.057 0.000 1.102 198 I CA 1.436 62.692 61.300 -0.073 0.000 1.385 198 I CB -2.005 35.951 38.000 -0.074 0.000 1.064 198 I HN 0.174 nan 8.210 nan 0.000 0.414 199 G N 1.211 109.994 108.800 -0.029 0.000 2.440 199 G HA2 -0.255 3.695 3.960 -0.018 0.000 0.218 199 G HA3 -0.255 3.695 3.960 -0.018 0.000 0.218 199 G C 1.775 176.643 174.900 -0.053 0.000 1.154 199 G CA 0.668 45.771 45.100 0.006 0.000 0.767 199 G HN 0.317 nan 8.290 nan 0.000 0.552 200 L N 1.323 122.451 121.223 -0.158 0.000 2.017 200 L HA 0.159 4.488 4.340 -0.018 0.000 0.208 200 L C 3.120 179.635 176.870 -0.591 0.000 1.073 200 L CA 2.188 56.797 54.840 -0.384 0.000 0.745 200 L CB -0.787 40.987 42.059 -0.474 0.000 0.894 200 L HN 0.236 nan 8.230 nan 0.000 0.432 201 A N -0.452 122.121 122.820 -0.413 0.000 1.883 201 A HA -0.154 4.155 4.320 -0.018 0.000 0.217 201 A C 2.359 179.996 177.584 0.087 0.000 1.186 201 A CA 1.840 53.761 52.037 -0.194 0.000 0.624 201 A CB -1.715 17.250 19.000 -0.058 0.000 0.822 201 A HN 0.547 nan 8.150 nan 0.000 0.444 202 G N -0.710 108.169 108.800 0.131 0.000 2.440 202 G HA2 -0.227 3.722 3.960 -0.018 0.000 0.218 202 G HA3 -0.227 3.722 3.960 -0.018 0.000 0.218 202 G C 1.438 176.555 174.900 0.361 0.000 1.154 202 G CA 1.019 46.338 45.100 0.364 0.000 0.767 202 G HN 0.516 nan 8.290 nan 0.000 0.552 203 E N 0.019 120.329 120.200 0.185 0.000 2.077 203 E HA -0.115 4.224 4.350 -0.018 0.000 0.193 203 E C 2.317 179.112 176.600 0.325 0.000 0.989 203 E CA 0.864 57.388 56.400 0.207 0.000 0.800 203 E CB -0.255 29.531 29.700 0.142 0.000 0.746 203 E HN 0.599 nan 8.360 nan 0.000 0.452 204 W N 1.104 122.471 121.300 0.111 0.000 2.363 204 W HA -0.073 4.575 4.660 -0.020 0.000 0.296 204 W C 2.344 178.902 176.519 0.064 0.000 1.212 204 W CA 0.284 57.675 57.345 0.076 0.000 1.260 204 W CB -1.299 28.203 29.460 0.070 0.000 1.131 204 W HN 0.105 nan 8.180 nan 0.000 0.530 205 L N 0.046 121.458 121.223 0.315 0.000 2.056 205 L HA -0.191 4.138 4.340 -0.018 0.000 0.207 205 L C 2.316 179.210 176.870 0.041 0.000 1.078 205 L CA 1.986 56.912 54.840 0.143 0.000 0.749 205 L CB -0.852 41.261 42.059 0.091 0.000 0.901 205 L HN -0.155 nan 8.230 nan 0.000 0.433 206 T N -0.774 113.807 114.554 0.046 0.000 2.684 206 T HA -0.191 4.148 4.350 -0.018 0.000 0.267 206 T C 1.970 176.641 174.700 -0.047 0.000 1.036 206 T CA 1.764 63.808 62.100 -0.094 0.000 1.148 206 T CB -0.308 68.499 68.868 -0.101 0.000 0.863 206 T HN 0.391 nan 8.240 nan 0.000 0.436 207 S N 1.056 116.793 115.700 0.062 0.000 2.382 207 S HA -0.108 4.352 4.470 -0.018 0.000 0.228 207 S C 2.369 176.992 174.600 0.038 0.000 1.027 207 S CA 1.405 59.648 58.200 0.072 0.000 0.991 207 S CB -0.598 62.671 63.200 0.114 0.000 0.823 207 S HN 0.583 nan 8.310 nan 0.000 0.469 208 T N 2.196 116.775 114.554 0.041 0.000 2.821 208 T HA 0.051 4.391 4.350 -0.018 0.000 0.267 208 T C 2.141 176.846 174.700 0.009 0.000 1.046 208 T CA 1.088 63.202 62.100 0.023 0.000 1.139 208 T CB -0.394 68.493 68.868 0.030 0.000 0.871 208 T HN 0.457 nan 8.240 nan 0.000 0.454 209 A N 1.599 124.425 122.820 0.009 0.000 1.969 209 A HA -0.009 4.301 4.320 -0.018 0.000 0.218 209 A C 1.118 178.709 177.584 0.012 0.000 1.169 209 A CA 0.771 52.824 52.037 0.027 0.000 0.635 209 A CB -0.801 18.281 19.000 0.137 0.000 0.810 209 A HN 0.679 nan 8.150 nan 0.000 0.445 210 N N -0.262 118.426 118.700 -0.020 0.000 2.652 210 N HA -0.166 4.564 4.740 -0.018 0.000 0.281 210 N C -0.342 175.142 175.510 -0.042 0.000 1.084 210 N CA 0.796 53.827 53.050 -0.031 0.000 0.775 210 N CB -0.676 37.808 38.487 -0.004 0.000 0.923 210 N HN 0.540 nan 8.380 nan 0.000 0.558 211 T N 1.040 115.543 114.554 -0.085 0.000 2.865 211 T HA 0.374 4.713 4.350 -0.018 0.000 0.294 211 T C -0.920 173.664 174.700 -0.194 0.000 1.119 211 T CA -0.677 61.368 62.100 -0.091 0.000 1.007 211 T CB 1.248 70.111 68.868 -0.009 0.000 1.225 211 T HN 0.316 nan 8.240 nan 0.000 0.515 212 N N 2.103 120.631 118.700 -0.287 0.000 2.487 212 N HA 0.287 5.016 4.740 -0.018 0.000 0.292 212 N C 0.726 175.994 175.510 -0.403 0.000 1.108 212 N CA -0.544 52.190 53.050 -0.527 0.000 0.956 212 N CB 1.462 39.197 38.487 -1.253 0.000 1.176 212 N HN 0.545 nan 8.380 nan 0.000 0.484 213 M N 1.434 120.860 119.600 -0.291 0.000 2.595 213 M HA 0.042 4.511 4.480 -0.018 0.000 0.248 213 M C 1.397 177.767 176.300 0.117 0.000 1.119 213 M CA 0.475 55.746 55.300 -0.047 0.000 1.079 213 M CB -0.806 31.806 32.600 0.021 0.000 1.472 213 M HN 0.529 nan 8.290 nan 0.000 0.501 214 F N 0.185 120.219 119.950 0.139 0.000 2.365 214 F HA 0.039 4.554 4.527 -0.021 0.000 0.300 214 F C 0.843 176.771 175.800 0.213 0.000 1.090 214 F CA 0.037 58.147 58.000 0.183 0.000 1.408 214 F CB -0.704 38.393 39.000 0.162 0.000 1.060 214 F HN 0.127 nan 8.300 nan 0.000 0.534 215 T N -4.404 110.528 114.554 0.630 0.000 2.903 215 T HA 0.207 4.547 4.350 -0.018 0.000 0.299 215 T C -0.192 174.715 174.700 0.346 0.000 1.093 215 T CA -0.736 61.639 62.100 0.458 0.000 1.002 215 T CB 1.577 70.668 68.868 0.371 0.000 1.127 215 T HN 0.203 nan 8.240 nan 0.000 0.488 216 Y N 1.158 121.599 120.300 0.235 0.000 2.352 216 Y HA -0.014 4.518 4.550 -0.030 0.000 0.292 216 Y C 2.346 178.171 175.900 -0.124 0.000 1.136 216 Y CA 1.987 60.101 58.100 0.023 0.000 1.227 216 Y CB -0.010 38.410 38.460 -0.066 0.000 0.991 216 Y HN 0.952 nan 8.280 nan 0.000 0.545 217 E N 0.117 120.355 120.200 0.063 0.000 2.097 217 E HA -0.228 4.112 4.350 -0.018 0.000 0.196 217 E C 1.666 178.218 176.600 -0.081 0.000 1.000 217 E CA 1.971 58.381 56.400 0.017 0.000 0.804 217 E CB -0.297 29.558 29.700 0.257 0.000 0.740 217 E HN 0.580 nan 8.360 nan 0.000 0.454 218 I N -3.032 117.529 120.570 -0.015 0.000 4.082 218 I HA 0.364 4.523 4.170 -0.018 0.000 0.337 218 I C 0.311 176.374 176.117 -0.091 0.000 1.352 218 I CA 0.261 61.538 61.300 -0.038 0.000 1.097 218 I CB 0.246 38.279 38.000 0.054 0.000 1.048 218 I HN 0.015 nan 8.210 nan 0.000 0.393 219 A N 2.690 125.427 122.820 -0.139 0.000 3.234 219 A HA 0.578 4.887 4.320 -0.018 0.000 0.247 219 A C -1.803 175.590 177.584 -0.319 0.000 0.938 219 A CA -0.626 51.339 52.037 -0.121 0.000 1.039 219 A CB -0.131 18.919 19.000 0.082 0.000 1.197 219 A HN 0.156 nan 8.150 nan 0.000 0.498 220 P HA -0.138 nan 4.420 nan 0.000 0.215 220 P C 1.599 178.608 177.300 -0.485 0.000 1.157 220 P CA 1.425 63.899 63.100 -1.044 0.000 0.863 220 P CB 0.114 31.132 31.700 -1.137 0.000 0.787 221 V N -0.856 118.744 119.914 -0.523 0.000 2.307 221 V HA -0.204 3.905 4.120 -0.018 0.000 0.245 221 V C 2.552 178.434 176.094 -0.353 0.000 1.045 221 V CA 1.765 63.776 62.300 -0.482 0.000 1.024 221 V CB -1.599 29.814 31.823 -0.684 0.000 0.651 221 V HN -0.118 nan 8.190 nan 0.000 0.449 222 F N 0.041 119.880 119.950 -0.185 0.000 2.171 222 F HA -0.105 4.419 4.527 -0.006 0.000 0.300 222 F C 2.361 178.125 175.800 -0.060 0.000 1.090 222 F CA 0.819 58.737 58.000 -0.137 0.000 1.293 222 F CB -1.426 37.496 39.000 -0.131 0.000 1.013 222 F HN -0.060 nan 8.300 nan 0.000 0.486 223 V N 0.342 120.351 119.914 0.158 0.000 2.343 223 V HA -0.281 3.828 4.120 -0.018 0.000 0.247 223 V C 2.451 178.670 176.094 0.208 0.000 1.051 223 V CA 1.612 64.041 62.300 0.215 0.000 1.036 223 V CB -0.703 31.305 31.823 0.308 0.000 0.654 223 V HN 0.309 nan 8.190 nan 0.000 0.451 224 L N -1.411 119.903 121.223 0.153 0.000 2.056 224 L HA -0.183 4.146 4.340 -0.018 0.000 0.207 224 L C 2.531 179.434 176.870 0.054 0.000 1.078 224 L CA 1.568 56.482 54.840 0.124 0.000 0.749 224 L CB -0.487 41.611 42.059 0.065 0.000 0.901 224 L HN 0.302 nan 8.230 nan 0.000 0.433 225 M N -0.391 119.181 119.600 -0.046 0.000 2.108 225 M HA -0.264 4.205 4.480 -0.018 0.000 0.261 225 M C 2.243 178.578 176.300 0.058 0.000 1.066 225 M CA 1.819 57.042 55.300 -0.128 0.000 1.107 225 M CB -0.353 32.045 32.600 -0.337 0.000 1.356 225 M HN 0.228 nan 8.290 nan 0.000 0.406 226 E N 0.233 120.503 120.200 0.117 0.000 2.077 226 E HA -0.277 4.062 4.350 -0.018 0.000 0.193 226 E C 2.039 178.789 176.600 0.251 0.000 0.989 226 E CA 1.459 57.994 56.400 0.224 0.000 0.800 226 E CB -0.053 29.792 29.700 0.241 0.000 0.746 226 E HN 0.508 nan 8.360 nan 0.000 0.452 227 Q N 0.125 120.041 119.800 0.194 0.000 2.050 227 Q HA -0.191 4.139 4.340 -0.018 0.000 0.202 227 Q C 2.158 178.238 176.000 0.133 0.000 0.980 227 Q CA 1.616 57.518 55.803 0.166 0.000 0.840 227 Q CB -0.029 28.810 28.738 0.170 0.000 0.898 227 Q HN 0.340 nan 8.270 nan 0.000 0.424 228 I N 0.731 121.369 120.570 0.114 0.000 2.179 228 I HA -0.234 3.925 4.170 -0.018 0.000 0.242 228 I C 2.262 178.399 176.117 0.033 0.000 1.088 228 I CA 1.618 62.962 61.300 0.072 0.000 1.357 228 I CB -1.561 36.488 38.000 0.082 0.000 1.051 228 I HN 0.293 nan 8.210 nan 0.000 0.409 229 T N 1.599 116.199 114.554 0.076 0.000 2.737 229 T HA -0.075 4.264 4.350 -0.018 0.000 0.265 229 T C 2.179 176.954 174.700 0.125 0.000 1.038 229 T CA 0.984 63.105 62.100 0.035 0.000 1.144 229 T CB -0.404 68.543 68.868 0.131 0.000 0.866 229 T HN 0.205 nan 8.240 nan 0.000 0.434 230 L N 1.245 122.592 121.223 0.207 0.000 2.042 230 L HA -0.178 4.151 4.340 -0.018 0.000 0.210 230 L C 2.702 179.642 176.870 0.117 0.000 1.076 230 L CA 1.648 56.579 54.840 0.152 0.000 0.749 230 L CB -0.534 41.616 42.059 0.152 0.000 0.893 230 L HN 0.409 nan 8.230 nan 0.000 0.432 231 K N 0.332 120.795 120.400 0.106 0.000 2.097 231 K HA -0.225 4.085 4.320 -0.018 0.000 0.205 231 K C 2.138 178.787 176.600 0.082 0.000 1.050 231 K CA 1.385 57.733 56.287 0.101 0.000 0.938 231 K CB -0.173 32.379 32.500 0.086 0.000 0.718 231 K HN -0.053 nan 8.250 nan 0.000 0.442 232 K N 1.207 121.625 120.400 0.029 0.000 2.057 232 K HA -0.030 4.280 4.320 -0.018 0.000 0.207 232 K C 2.012 178.691 176.600 0.131 0.000 1.049 232 K CA 1.825 58.114 56.287 0.003 0.000 0.931 232 K CB -0.175 32.188 32.500 -0.229 0.000 0.714 232 K HN 0.254 nan 8.250 nan 0.000 0.440 233 M N -0.101 119.592 119.600 0.155 0.000 2.159 233 M HA -0.128 4.342 4.480 -0.018 0.000 0.263 233 M C 2.128 178.542 176.300 0.189 0.000 1.063 233 M CA 1.613 57.041 55.300 0.213 0.000 1.110 233 M CB -0.182 32.439 32.600 0.036 0.000 1.374 233 M HN 0.081 nan 8.290 nan 0.000 0.411 234 R N 0.141 120.706 120.500 0.108 0.000 2.092 234 R HA -0.115 4.214 4.340 -0.018 0.000 0.231 234 R C 1.952 178.283 176.300 0.053 0.000 1.119 234 R CA 1.247 57.375 56.100 0.047 0.000 0.970 234 R CB -0.311 30.145 30.300 0.261 0.000 0.864 234 R HN 0.515 nan 8.270 nan 0.000 0.440 235 E N 0.635 120.900 120.200 0.107 0.000 2.072 235 E HA -0.157 4.183 4.350 -0.018 0.000 0.191 235 E C 1.958 178.605 176.600 0.078 0.000 0.985 235 E CA 1.039 57.499 56.400 0.100 0.000 0.801 235 E CB -0.074 29.683 29.700 0.096 0.000 0.750 235 E HN 0.303 nan 8.360 nan 0.000 0.452 236 I N 0.514 121.157 120.570 0.123 0.000 2.315 236 I HA -0.228 3.931 4.170 -0.018 0.000 0.248 236 I C 2.232 178.346 176.117 -0.006 0.000 1.117 236 I CA 0.615 61.992 61.300 0.128 0.000 1.404 236 I CB -0.070 38.113 38.000 0.304 0.000 1.071 236 I HN -0.017 nan 8.210 nan 0.000 0.419 237 V N 0.646 120.503 119.914 -0.095 0.000 2.490 237 V HA -0.154 3.955 4.120 -0.018 0.000 0.250 237 V C 1.747 177.672 176.094 -0.282 0.000 1.061 237 V CA 1.888 63.987 62.300 -0.335 0.000 1.064 237 V CB -0.804 30.593 31.823 -0.710 0.000 0.670 237 V HN 0.771 nan 8.190 nan 0.000 0.461 238 G N -3.068 105.645 108.800 -0.144 0.000 2.175 238 G HA2 -0.166 3.783 3.960 -0.018 0.000 0.182 238 G HA3 -0.166 3.783 3.960 -0.018 0.000 0.182 238 G C -0.221 174.784 174.900 0.174 0.000 1.003 238 G CA -0.316 44.787 45.100 0.005 0.000 0.666 238 G HN 0.268 nan 8.290 nan 0.000 0.506 239 W N 1.070 122.390 121.300 0.034 0.000 2.089 239 W HA 0.760 5.408 4.660 -0.019 0.000 0.362 239 W C 1.157 177.694 176.519 0.030 0.000 1.362 239 W CA -0.785 56.575 57.345 0.025 0.000 1.460 239 W CB 0.075 29.554 29.460 0.031 0.000 1.204 239 W HN 0.241 nan 8.180 nan 0.000 0.657 240 S N 0.291 116.151 115.700 0.267 0.000 2.566 240 S HA -0.025 4.434 4.470 -0.018 0.000 0.280 240 S C 1.102 175.793 174.600 0.152 0.000 1.343 240 S CA 0.133 58.424 58.200 0.150 0.000 1.036 240 S CB 0.583 63.832 63.200 0.082 0.000 0.866 240 S HN 0.363 nan 8.310 nan 0.000 0.526 241 S N 2.602 118.365 115.700 0.105 0.000 2.496 241 S HA 0.044 4.503 4.470 -0.018 0.000 0.224 241 S C 0.530 175.176 174.600 0.077 0.000 0.996 241 S CA 0.432 58.686 58.200 0.090 0.000 0.927 241 S CB -0.166 63.074 63.200 0.067 0.000 0.774 241 S HN 0.810 nan 8.310 nan 0.000 0.524 242 K N 1.298 121.738 120.400 0.066 0.000 2.098 242 K HA 0.399 4.709 4.320 -0.018 0.000 0.258 242 K C -0.444 176.186 176.600 0.051 0.000 0.973 242 K CA -0.646 55.671 56.287 0.050 0.000 0.898 242 K CB 0.783 33.303 32.500 0.034 0.000 1.057 242 K HN -0.158 nan 8.250 nan 0.000 0.447 243 D N 0.214 120.638 120.400 0.041 0.000 3.307 243 D HA -0.269 4.361 4.640 -0.018 0.000 0.197 243 D C 0.647 176.983 176.300 0.060 0.000 1.363 243 D CA 2.176 56.196 54.000 0.033 0.000 1.100 243 D CB -1.488 39.318 40.800 0.011 0.000 0.616 243 D HN 1.218 nan 8.370 nan 0.000 0.719 244 G N 0.391 109.216 108.800 0.042 0.000 2.828 244 G HA2 0.194 4.143 3.960 -0.018 0.000 0.463 244 G HA3 0.194 4.143 3.960 -0.018 0.000 0.463 244 G C -0.945 174.014 174.900 0.097 0.000 1.394 244 G CA 0.734 45.879 45.100 0.075 0.000 0.862 244 G HN 0.845 nan 8.290 nan 0.000 0.540 245 D N -1.372 119.115 120.400 0.145 0.000 2.677 245 D HA 0.831 5.461 4.640 -0.018 0.000 0.298 245 D C 0.360 176.755 176.300 0.158 0.000 1.250 245 D CA 1.276 55.352 54.000 0.126 0.000 0.888 245 D CB 1.487 42.347 40.800 0.100 0.000 1.397 245 D HN 1.946 nan 8.370 nan 0.000 0.461 246 G N -0.537 108.320 108.800 0.094 0.000 2.339 246 G HA2 0.460 4.409 3.960 -0.018 0.000 0.302 246 G HA3 0.460 4.409 3.960 -0.018 0.000 0.302 246 G C -1.892 172.996 174.900 -0.020 0.000 1.425 246 G CA -0.419 44.704 45.100 0.037 0.000 0.899 246 G HN 0.608 nan 8.290 nan 0.000 0.619 247 I N -1.138 119.358 120.570 -0.124 0.000 2.908 247 I HA 0.673 4.833 4.170 -0.018 0.000 0.300 247 I C -1.340 174.684 176.117 -0.155 0.000 1.385 247 I CA -1.170 60.087 61.300 -0.072 0.000 1.004 247 I CB 1.785 39.729 38.000 -0.093 0.000 1.309 247 I HN 0.460 nan 8.210 nan 0.000 0.449 248 F N 4.150 124.124 119.950 0.040 0.000 2.412 248 F HA 0.503 5.020 4.527 -0.017 0.000 0.348 248 F C 0.682 176.540 175.800 0.097 0.000 1.102 248 F CA 0.218 58.262 58.000 0.073 0.000 1.196 248 F CB 1.580 40.644 39.000 0.107 0.000 1.144 248 F HN 0.408 nan 8.300 nan 0.000 0.541 249 S N 3.246 119.110 115.700 0.273 0.000 2.599 249 S HA 0.606 5.065 4.470 -0.018 0.000 0.294 249 S C -2.845 171.916 174.600 0.268 0.000 1.094 249 S CA -1.783 56.601 58.200 0.307 0.000 0.931 249 S CB 2.192 65.623 63.200 0.385 0.000 1.093 249 S HN 0.318 nan 8.310 nan 0.000 0.488 250 P HA 0.397 nan 4.420 nan 0.000 0.226 250 P C 0.349 177.732 177.300 0.138 0.000 1.783 250 P CA 0.470 63.666 63.100 0.159 0.000 0.980 250 P CB -0.645 31.130 31.700 0.124 0.000 1.967 251 G N 0.195 109.100 108.800 0.175 0.000 2.592 251 G HA2 0.067 4.017 3.960 -0.018 0.000 0.685 251 G HA3 0.067 4.017 3.960 -0.018 0.000 0.685 251 G C 0.704 175.701 174.900 0.163 0.000 1.278 251 G CA -0.504 44.702 45.100 0.176 0.000 0.822 251 G HN 0.251 nan 8.290 nan 0.000 0.652 252 G N 0.144 109.025 108.800 0.136 0.000 2.448 252 G HA2 0.280 4.230 3.960 -0.018 0.000 0.219 252 G HA3 0.280 4.230 3.960 -0.018 0.000 0.219 252 G C 2.037 176.951 174.900 0.024 0.000 1.127 252 G CA 2.492 47.629 45.100 0.061 0.000 0.766 252 G HN 1.969 nan 8.290 nan 0.000 0.552 253 A N 0.840 123.655 122.820 -0.008 0.000 1.908 253 A HA 0.018 4.327 4.320 -0.018 0.000 0.218 253 A C 2.353 179.954 177.584 0.029 0.000 1.181 253 A CA 1.305 53.334 52.037 -0.014 0.000 0.627 253 A CB -0.313 18.680 19.000 -0.012 0.000 0.818 253 A HN 0.384 nan 8.150 nan 0.000 0.445 254 I N -0.629 119.982 120.570 0.069 0.000 2.500 254 I HA -0.142 4.017 4.170 -0.018 0.000 0.252 254 I C 2.546 178.787 176.117 0.207 0.000 1.142 254 I CA 0.914 62.261 61.300 0.078 0.000 1.451 254 I CB -0.166 37.882 38.000 0.080 0.000 1.093 254 I HN 0.209 nan 8.210 nan 0.000 0.430 255 S N 0.910 116.767 115.700 0.261 0.000 2.359 255 S HA -0.210 4.250 4.470 -0.018 0.000 0.224 255 S C 1.688 176.423 174.600 0.224 0.000 1.035 255 S CA 1.757 60.141 58.200 0.306 0.000 1.018 255 S CB -0.599 62.723 63.200 0.202 0.000 0.876 255 S HN 0.503 nan 8.310 nan 0.000 0.448 256 N N 0.808 119.584 118.700 0.127 0.000 2.069 256 N HA -0.134 4.595 4.740 -0.018 0.000 0.191 256 N C 1.901 177.375 175.510 -0.060 0.000 1.031 256 N CA 1.413 54.470 53.050 0.012 0.000 0.852 256 N CB -0.215 38.298 38.487 0.042 0.000 1.018 256 N HN 0.344 nan 8.380 nan 0.000 0.423 257 M N -0.005 119.582 119.600 -0.022 0.000 2.108 257 M HA -0.231 4.239 4.480 -0.018 0.000 0.261 257 M C 1.493 177.756 176.300 -0.061 0.000 1.066 257 M CA 1.609 56.863 55.300 -0.076 0.000 1.107 257 M CB -0.156 32.389 32.600 -0.091 0.000 1.356 257 M HN 0.169 nan 8.290 nan 0.000 0.406 258 Y N 0.476 120.762 120.300 -0.023 0.000 2.151 258 Y HA -0.312 4.227 4.550 -0.018 0.000 0.284 258 Y C 3.081 178.964 175.900 -0.028 0.000 1.166 258 Y CA 2.316 60.416 58.100 0.001 0.000 1.163 258 Y CB -0.909 37.582 38.460 0.052 0.000 0.974 258 Y HN 0.530 nan 8.280 nan 0.000 0.511 259 S N -0.391 115.371 115.700 0.104 0.000 2.383 259 S HA -0.169 4.291 4.470 -0.018 0.000 0.227 259 S C 1.926 176.435 174.600 -0.151 0.000 1.026 259 S CA 1.485 59.702 58.200 0.029 0.000 0.981 259 S CB -0.930 62.147 63.200 -0.205 0.000 0.818 259 S HN 0.473 nan 8.310 nan 0.000 0.472 260 I N 1.022 121.421 120.570 -0.284 0.000 2.353 260 I HA -0.105 4.055 4.170 -0.018 0.000 0.248 260 I C 2.772 178.799 176.117 -0.149 0.000 1.119 260 I CA 1.241 62.245 61.300 -0.495 0.000 1.417 260 I CB -0.382 37.250 38.000 -0.614 0.000 1.078 260 I HN 0.290 nan 8.210 nan 0.000 0.421 261 M N 0.457 120.025 119.600 -0.055 0.000 2.117 261 M HA -0.180 4.289 4.480 -0.018 0.000 0.262 261 M C 2.597 178.928 176.300 0.052 0.000 1.065 261 M CA 2.022 57.344 55.300 0.036 0.000 1.114 261 M CB -0.479 32.127 32.600 0.011 0.000 1.361 261 M HN 0.322 nan 8.290 nan 0.000 0.408 262 A N 0.439 123.249 122.820 -0.016 0.000 1.877 262 A HA -0.080 4.230 4.320 -0.018 0.000 0.216 262 A C 2.373 179.798 177.584 -0.264 0.000 1.186 262 A CA 1.996 54.001 52.037 -0.053 0.000 0.620 262 A CB -1.047 17.946 19.000 -0.010 0.000 0.822 262 A HN 0.496 nan 8.150 nan 0.000 0.443 263 A N -0.423 121.989 122.820 -0.680 0.000 1.908 263 A HA -0.191 4.118 4.320 -0.018 0.000 0.218 263 A C 2.260 180.026 177.584 0.303 0.000 1.181 263 A CA 1.869 53.555 52.037 -0.585 0.000 0.627 263 A CB -0.502 18.102 19.000 -0.661 0.000 0.818 263 A HN 0.569 nan 8.150 nan 0.000 0.445 264 R N -2.177 118.529 120.500 0.342 0.000 2.081 264 R HA -0.171 4.158 4.340 -0.018 0.000 0.235 264 R C 2.064 178.540 176.300 0.294 0.000 1.131 264 R CA 1.820 58.135 56.100 0.358 0.000 0.960 264 R CB -0.465 30.012 30.300 0.296 0.000 0.856 264 R HN 0.627 nan 8.270 nan 0.000 0.436 265 Y N 1.155 121.529 120.300 0.124 0.000 2.242 265 Y HA -0.232 4.308 4.550 -0.017 0.000 0.291 265 Y C 2.259 178.215 175.900 0.094 0.000 1.137 265 Y CA 2.068 60.223 58.100 0.092 0.000 1.181 265 Y CB 0.031 38.527 38.460 0.059 0.000 0.989 265 Y HN 0.019 nan 8.280 nan 0.000 0.527 266 K N -0.686 119.815 120.400 0.169 0.000 2.057 266 K HA -0.208 4.102 4.320 -0.018 0.000 0.207 266 K C 1.522 178.057 176.600 -0.108 0.000 1.049 266 K CA 2.121 58.457 56.287 0.083 0.000 0.931 266 K CB -0.654 32.029 32.500 0.304 0.000 0.714 266 K HN 0.439 nan 8.250 nan 0.000 0.440 267 Y N -1.612 118.665 120.300 -0.038 0.000 2.389 267 Y HA 0.184 4.723 4.550 -0.018 0.000 0.292 267 Y C 0.201 175.657 175.900 -0.739 0.000 1.117 267 Y CA 0.469 58.368 58.100 -0.334 0.000 1.195 267 Y CB 0.510 38.839 38.460 -0.218 0.000 1.076 267 Y HN -0.115 nan 8.280 nan 0.000 0.548 268 F N 0.407 120.379 119.950 0.037 0.000 2.584 268 F HA 0.350 4.866 4.527 -0.018 0.000 0.328 268 F C -2.025 173.694 175.800 -0.135 0.000 1.407 268 F CA -2.436 55.524 58.000 -0.067 0.000 1.145 268 F CB 0.835 39.769 39.000 -0.109 0.000 1.440 268 F HN -0.140 nan 8.300 nan 0.000 0.580 269 P HA -0.190 nan 4.420 nan 0.000 0.225 269 P C 1.202 178.448 177.300 -0.089 0.000 1.148 269 P CA 1.252 64.137 63.100 -0.357 0.000 0.779 269 P CB 0.228 31.558 31.700 -0.617 0.000 0.780 270 E N 0.296 120.485 120.200 -0.019 0.000 2.268 270 E HA -0.072 4.268 4.350 -0.018 0.000 0.195 270 E C 1.787 178.395 176.600 0.014 0.000 0.995 270 E CA 0.741 57.146 56.400 0.009 0.000 0.836 270 E CB -1.386 28.325 29.700 0.018 0.000 0.763 270 E HN 0.089 nan 8.360 nan 0.000 0.491 271 V N 2.073 121.998 119.914 0.019 0.000 2.332 271 V HA -0.284 3.826 4.120 -0.018 0.000 0.248 271 V C 2.698 178.795 176.094 0.004 0.000 1.055 271 V CA 2.256 64.543 62.300 -0.023 0.000 1.038 271 V CB -0.732 31.054 31.823 -0.061 0.000 0.651 271 V HN 0.290 nan 8.190 nan 0.000 0.450 272 K N 0.175 120.620 120.400 0.074 0.000 2.089 272 K HA -0.262 4.047 4.320 -0.018 0.000 0.210 272 K C 2.100 178.725 176.600 0.041 0.000 1.048 272 K CA 2.298 58.637 56.287 0.086 0.000 0.926 272 K CB -0.190 32.426 32.500 0.192 0.000 0.714 272 K HN 0.737 nan 8.250 nan 0.000 0.448 273 T N -2.582 111.993 114.554 0.035 0.000 3.033 273 T HA 0.116 4.455 4.350 -0.018 0.000 0.248 273 T C 1.691 176.389 174.700 -0.003 0.000 1.040 273 T CA 0.298 62.408 62.100 0.017 0.000 1.133 273 T CB 0.094 68.975 68.868 0.022 0.000 0.895 273 T HN 0.138 nan 8.240 nan 0.000 0.465 274 K N 0.877 121.270 120.400 -0.011 0.000 2.284 274 K HA 0.468 4.778 4.320 -0.018 0.000 0.198 274 K C 1.068 177.640 176.600 -0.047 0.000 1.048 274 K CA 0.392 56.663 56.287 -0.026 0.000 0.987 274 K CB 0.277 32.761 32.500 -0.025 0.000 0.800 274 K HN 0.584 nan 8.250 nan 0.000 0.486 275 G N 0.751 109.515 108.800 -0.060 0.000 2.661 275 G HA2 -0.219 3.730 3.960 -0.018 0.000 0.685 275 G HA3 -0.219 3.730 3.960 -0.018 0.000 0.685 275 G C 0.271 175.086 174.900 -0.140 0.000 1.298 275 G CA -0.558 44.486 45.100 -0.093 0.000 0.855 275 G HN -0.128 nan 8.290 nan 0.000 0.560 276 M N 0.466 119.950 119.600 -0.194 0.000 2.374 276 M HA -0.031 4.438 4.480 -0.018 0.000 0.264 276 M C 2.824 178.987 176.300 -0.229 0.000 1.067 276 M CA 2.187 57.320 55.300 -0.278 0.000 1.103 276 M CB -1.402 30.983 32.600 -0.358 0.000 1.402 276 M HN 1.201 nan 8.290 nan 0.000 0.444 277 A N -0.260 122.463 122.820 -0.162 0.000 2.172 277 A HA 0.161 4.470 4.320 -0.018 0.000 0.216 277 A C 2.248 179.766 177.584 -0.111 0.000 1.154 277 A CA 1.397 53.358 52.037 -0.127 0.000 0.701 277 A CB -0.548 18.396 19.000 -0.093 0.000 0.789 277 A HN 0.458 nan 8.150 nan 0.000 0.465 278 A N -0.363 122.389 122.820 -0.114 0.000 2.123 278 A HA 0.316 4.626 4.320 -0.018 0.000 0.214 278 A C 1.034 178.556 177.584 -0.103 0.000 1.152 278 A CA 1.189 53.175 52.037 -0.085 0.000 0.728 278 A CB -0.378 18.585 19.000 -0.062 0.000 0.814 278 A HN 1.130 nan 8.150 nan 0.000 0.464 279 V N -2.353 117.451 119.914 -0.183 0.000 2.383 279 V HA 0.426 4.536 4.120 -0.018 0.000 0.261 279 V C -3.261 172.655 176.094 -0.296 0.000 0.987 279 V CA -2.587 59.553 62.300 -0.267 0.000 0.853 279 V CB 0.351 31.877 31.823 -0.494 0.000 1.095 279 V HN 0.040 nan 8.190 nan 0.000 0.461 280 P HA 0.200 nan 4.420 nan 0.000 0.267 280 P C -0.006 177.183 177.300 -0.185 0.000 1.200 280 P CA 0.099 63.098 63.100 -0.167 0.000 0.772 280 P CB 0.303 31.948 31.700 -0.091 0.000 0.855 281 K N 0.428 120.700 120.400 -0.214 0.000 4.040 281 K HA -0.172 4.138 4.320 -0.018 0.000 0.279 281 K C -0.837 175.648 176.600 -0.191 0.000 0.890 281 K CA 0.513 56.636 56.287 -0.273 0.000 0.782 281 K CB -1.708 30.544 32.500 -0.413 0.000 1.613 281 K HN 0.228 nan 8.250 nan 0.000 0.440 282 L N 0.705 121.816 121.223 -0.185 0.000 2.349 282 L HA 0.405 4.735 4.340 -0.018 0.000 0.275 282 L C 0.356 177.304 176.870 0.130 0.000 1.115 282 L CA -0.413 54.389 54.840 -0.063 0.000 0.820 282 L CB 1.297 43.233 42.059 -0.205 0.000 1.135 282 L HN 0.237 nan 8.230 nan 0.000 0.445 283 V N 1.688 121.713 119.914 0.186 0.000 2.815 283 V HA 0.766 4.875 4.120 -0.018 0.000 0.314 283 V C -0.646 175.403 176.094 -0.075 0.000 1.064 283 V CA -0.953 61.339 62.300 -0.013 0.000 0.952 283 V CB 2.006 33.713 31.823 -0.193 0.000 1.020 283 V HN 0.456 nan 8.190 nan 0.000 0.439 284 L N 3.306 124.331 121.223 -0.329 0.000 2.342 284 L HA 0.702 5.032 4.340 -0.018 0.000 0.271 284 L C -0.615 175.999 176.870 -0.428 0.000 1.008 284 L CA -0.160 54.479 54.840 -0.336 0.000 0.818 284 L CB 1.537 43.357 42.059 -0.399 0.000 1.296 284 L HN 0.632 nan 8.230 nan 0.000 0.427 285 F N 0.034 120.034 119.950 0.084 0.000 2.495 285 F HA 0.774 5.290 4.527 -0.018 0.000 0.327 285 F C 0.459 176.252 175.800 -0.010 0.000 1.103 285 F CA -0.470 57.565 58.000 0.058 0.000 0.949 285 F CB 2.379 41.462 39.000 0.138 0.000 1.142 285 F HN 0.409 nan 8.300 nan 0.000 0.457 286 T N 0.951 115.598 114.554 0.154 0.000 2.840 286 T HA 0.315 4.655 4.350 -0.018 0.000 0.317 286 T C -0.921 173.795 174.700 0.027 0.000 1.401 286 T CA -0.582 61.551 62.100 0.054 0.000 1.028 286 T CB 1.580 70.482 68.868 0.058 0.000 1.317 286 T HN 0.635 nan 8.240 nan 0.000 0.495 287 S N 0.970 116.659 115.700 -0.018 0.000 2.573 287 S HA 0.138 4.598 4.470 -0.018 0.000 0.277 287 S C 1.322 175.911 174.600 -0.019 0.000 1.346 287 S CA 0.242 58.425 58.200 -0.030 0.000 1.034 287 S CB 0.429 63.594 63.200 -0.058 0.000 0.879 287 S HN 0.750 nan 8.310 nan 0.000 0.528 288 E N 1.670 121.855 120.200 -0.025 0.000 2.267 288 E HA -0.153 4.187 4.350 -0.018 0.000 0.197 288 E C 1.260 177.822 176.600 -0.064 0.000 0.998 288 E CA 1.070 57.450 56.400 -0.032 0.000 0.830 288 E CB 0.036 29.716 29.700 -0.033 0.000 0.751 288 E HN 0.672 nan 8.360 nan 0.000 0.491 289 Q N 0.279 120.024 119.800 -0.093 0.000 2.179 289 Q HA 0.086 4.415 4.340 -0.018 0.000 0.213 289 Q C 0.062 176.014 176.000 -0.081 0.000 0.833 289 Q CA -0.285 55.439 55.803 -0.131 0.000 0.990 289 Q CB 1.105 29.696 28.738 -0.245 0.000 1.132 289 Q HN 0.066 nan 8.270 nan 0.000 0.493 290 S N -0.498 115.178 115.700 -0.040 0.000 2.624 290 S HA 0.093 4.552 4.470 -0.018 0.000 0.263 290 S C -0.018 174.605 174.600 0.040 0.000 1.287 290 S CA -0.749 57.453 58.200 0.003 0.000 0.990 290 S CB 0.843 64.052 63.200 0.016 0.000 0.950 290 S HN 0.291 nan 8.310 nan 0.000 0.561 291 H N 1.205 120.258 119.070 -0.027 0.000 2.815 291 H HA 0.030 4.575 4.556 -0.017 0.000 0.350 291 H C 0.948 176.252 175.328 -0.041 0.000 1.080 291 H CA 0.354 56.378 56.048 -0.040 0.000 1.433 291 H CB 0.367 30.067 29.762 -0.102 0.000 1.432 291 H HN 0.954 nan 8.280 nan 0.000 0.592 292 Y N 2.275 122.273 120.300 -0.502 0.000 2.569 292 Y HA -0.167 4.372 4.550 -0.017 0.000 0.293 292 Y C 2.097 177.924 175.900 -0.121 0.000 1.144 292 Y CA 0.647 58.579 58.100 -0.281 0.000 1.321 292 Y CB -0.487 37.789 38.460 -0.306 0.000 0.982 292 Y HN 0.416 nan 8.280 nan 0.000 0.558 293 S N 0.291 115.761 115.700 -0.383 0.000 2.442 293 S HA -0.137 4.323 4.470 -0.018 0.000 0.236 293 S C 1.693 176.267 174.600 -0.042 0.000 1.007 293 S CA 1.045 59.154 58.200 -0.151 0.000 0.965 293 S CB -0.665 62.534 63.200 -0.002 0.000 0.773 293 S HN 0.455 nan 8.310 nan 0.000 0.504 294 I N 1.980 122.541 120.570 -0.014 0.000 2.163 294 I HA -0.049 4.111 4.170 -0.018 0.000 0.240 294 I C 2.591 178.671 176.117 -0.062 0.000 1.081 294 I CA 1.195 62.474 61.300 -0.035 0.000 1.353 294 I CB -1.137 36.869 38.000 0.010 0.000 1.054 294 I HN 0.288 nan 8.210 nan 0.000 0.407 295 K N 1.041 121.427 120.400 -0.023 0.000 2.057 295 K HA -0.202 4.108 4.320 -0.018 0.000 0.207 295 K C 2.110 178.712 176.600 0.003 0.000 1.049 295 K CA 1.197 57.476 56.287 -0.013 0.000 0.931 295 K CB -0.227 32.283 32.500 0.017 0.000 0.714 295 K HN 0.239 nan 8.250 nan 0.000 0.440 296 K N 0.526 120.944 120.400 0.030 0.000 2.026 296 K HA -0.093 4.216 4.320 -0.018 0.000 0.208 296 K C 2.042 178.649 176.600 0.012 0.000 1.048 296 K CA 1.343 57.657 56.287 0.045 0.000 0.929 296 K CB -0.113 32.434 32.500 0.080 0.000 0.713 296 K HN 0.127 nan 8.250 nan 0.000 0.439 297 A N 0.357 123.164 122.820 -0.022 0.000 1.930 297 A HA -0.038 4.271 4.320 -0.018 0.000 0.217 297 A C 2.319 179.897 177.584 -0.011 0.000 1.175 297 A CA 1.762 53.778 52.037 -0.035 0.000 0.627 297 A CB -1.204 17.743 19.000 -0.087 0.000 0.815 297 A HN 0.503 nan 8.150 nan 0.000 0.443 298 G N -0.176 108.587 108.800 -0.061 0.000 2.476 298 G HA2 -0.096 3.854 3.960 -0.018 0.000 0.218 298 G HA3 -0.096 3.854 3.960 -0.018 0.000 0.218 298 G C 1.768 176.735 174.900 0.112 0.000 1.164 298 G CA 1.736 46.823 45.100 -0.022 0.000 0.768 298 G HN 0.812 nan 8.290 nan 0.000 0.560 299 A N 1.025 123.874 122.820 0.049 0.000 1.873 299 A HA 0.319 4.628 4.320 -0.018 0.000 0.215 299 A C 2.841 180.450 177.584 0.040 0.000 1.186 299 A CA 2.323 54.385 52.037 0.041 0.000 0.616 299 A CB -0.848 18.165 19.000 0.022 0.000 0.823 299 A HN 0.857 nan 8.150 nan 0.000 0.442 300 A N -0.299 122.544 122.820 0.037 0.000 1.902 300 A HA 0.012 4.321 4.320 -0.018 0.000 0.217 300 A C 1.987 179.584 177.584 0.023 0.000 1.181 300 A CA 1.458 53.508 52.037 0.022 0.000 0.623 300 A CB -0.561 18.447 19.000 0.013 0.000 0.818 300 A HN 0.470 nan 8.150 nan 0.000 0.443 301 L N -1.419 119.848 121.223 0.074 0.000 2.599 301 L HA 0.220 4.550 4.340 -0.018 0.000 0.230 301 L C 1.586 178.417 176.870 -0.065 0.000 1.141 301 L CA 0.535 55.415 54.840 0.067 0.000 0.877 301 L CB -0.175 42.023 42.059 0.230 0.000 1.009 301 L HN 0.590 nan 8.230 nan 0.000 0.447 302 G N -1.095 107.680 108.800 -0.041 0.000 2.144 302 G HA2 -0.291 3.658 3.960 -0.018 0.000 0.218 302 G HA3 -0.291 3.658 3.960 -0.018 0.000 0.218 302 G C 0.478 175.246 174.900 -0.220 0.000 0.988 302 G CA -0.070 44.938 45.100 -0.153 0.000 0.659 302 G HN 0.258 nan 8.290 nan 0.000 0.522 303 F N 1.130 121.021 119.950 -0.099 0.000 2.293 303 F HA 0.392 4.908 4.527 -0.018 0.000 0.297 303 F C 1.987 177.717 175.800 -0.116 0.000 1.089 303 F CA 1.825 59.756 58.000 -0.115 0.000 1.377 303 F CB 0.072 39.013 39.000 -0.098 0.000 1.051 303 F HN 1.001 nan 8.300 nan 0.000 0.511 304 G N 0.140 108.996 108.800 0.094 0.000 2.862 304 G HA2 -0.200 3.749 3.960 -0.018 0.000 0.686 304 G HA3 -0.200 3.749 3.960 -0.018 0.000 0.686 304 G C 0.643 175.554 174.900 0.018 0.000 1.134 304 G CA -0.148 44.966 45.100 0.023 0.000 0.791 304 G HN 0.352 nan 8.290 nan 0.000 0.592 305 T N -1.445 113.108 114.554 -0.000 0.000 2.962 305 T HA -0.044 4.295 4.350 -0.018 0.000 0.270 305 T C 1.570 176.255 174.700 -0.024 0.000 1.088 305 T CA 1.974 64.066 62.100 -0.013 0.000 1.127 305 T CB -0.064 68.799 68.868 -0.008 0.000 0.883 305 T HN 0.473 nan 8.240 nan 0.000 0.493 306 D N 2.064 122.449 120.400 -0.025 0.000 2.218 306 D HA -0.053 4.576 4.640 -0.018 0.000 0.204 306 D C 1.478 177.748 176.300 -0.050 0.000 0.976 306 D CA 0.795 54.778 54.000 -0.028 0.000 0.853 306 D CB -0.287 40.495 40.800 -0.031 0.000 0.939 306 D HN 0.456 nan 8.370 nan 0.000 0.481 307 N N 0.032 118.689 118.700 -0.071 0.000 2.235 307 N HA 0.033 4.762 4.740 -0.018 0.000 0.209 307 N C -0.505 174.921 175.510 -0.138 0.000 1.122 307 N CA 0.049 53.034 53.050 -0.109 0.000 0.845 307 N CB 1.627 40.052 38.487 -0.104 0.000 1.004 307 N HN -0.016 nan 8.380 nan 0.000 0.499 308 V N 2.988 122.832 119.914 -0.117 0.000 2.294 308 V HA 0.294 4.403 4.120 -0.018 0.000 0.272 308 V C 0.028 176.060 176.094 -0.103 0.000 1.027 308 V CA -0.555 61.659 62.300 -0.144 0.000 0.823 308 V CB 1.210 32.968 31.823 -0.107 0.000 1.030 308 V HN 0.018 nan 8.190 nan 0.000 0.457 309 I N 5.993 126.470 120.570 -0.155 0.000 2.331 309 I HA 0.351 4.510 4.170 -0.018 0.000 0.292 309 I C 0.127 176.301 176.117 0.095 0.000 0.998 309 I CA -0.323 60.959 61.300 -0.030 0.000 1.267 309 I CB 1.475 39.444 38.000 -0.051 0.000 1.386 309 I HN 0.381 nan 8.210 nan 0.000 0.476 310 L N 7.004 128.282 121.223 0.092 0.000 2.290 310 L HA 0.439 4.768 4.340 -0.018 0.000 0.284 310 L C 0.102 177.045 176.870 0.122 0.000 1.078 310 L CA -0.418 54.474 54.840 0.087 0.000 0.815 310 L CB 0.747 42.832 42.059 0.043 0.000 1.162 310 L HN 0.389 nan 8.230 nan 0.000 0.435 311 I N 3.440 124.075 120.570 0.108 0.000 2.396 311 I HA 0.201 4.361 4.170 -0.018 0.000 0.292 311 I C 0.442 176.585 176.117 0.044 0.000 0.999 311 I CA -0.621 60.736 61.300 0.095 0.000 1.310 311 I CB 0.998 39.036 38.000 0.063 0.000 1.404 311 I HN 0.518 nan 8.210 nan 0.000 0.496 312 K N 4.146 124.574 120.400 0.047 0.000 2.436 312 K HA 0.223 4.533 4.320 -0.018 0.000 0.275 312 K C -0.868 175.738 176.600 0.010 0.000 0.999 312 K CA -0.219 56.084 56.287 0.027 0.000 0.980 312 K CB 0.577 33.098 32.500 0.035 0.000 0.919 312 K HN 0.593 nan 8.250 nan 0.000 0.484 313 C N 2.892 122.187 119.300 -0.007 0.000 2.391 313 C HA 0.241 4.690 4.460 -0.018 0.000 0.339 313 C C 0.503 175.495 174.990 0.002 0.000 1.205 313 C CA -1.124 57.882 59.018 -0.020 0.000 1.937 313 C CB 0.655 28.353 27.740 -0.070 0.000 2.341 313 C HN 0.953 nan 8.230 nan 0.000 0.516 314 N N 1.235 119.944 118.700 0.014 0.000 2.322 314 N HA 0.084 4.813 4.740 -0.018 0.000 0.270 314 N C 0.820 176.363 175.510 0.054 0.000 1.286 314 N CA -0.251 52.822 53.050 0.038 0.000 0.948 314 N CB 0.113 38.628 38.487 0.047 0.000 1.164 314 N HN 0.687 nan 8.380 nan 0.000 0.551 315 E N -0.322 119.930 120.200 0.087 0.000 2.130 315 E HA -0.197 4.142 4.350 -0.018 0.000 0.196 315 E C 1.193 177.880 176.600 0.145 0.000 0.998 315 E CA 1.623 58.105 56.400 0.136 0.000 0.806 315 E CB -0.039 29.751 29.700 0.150 0.000 0.738 315 E HN 0.599 nan 8.360 nan 0.000 0.459 316 R N -1.315 119.245 120.500 0.101 0.000 2.320 316 R HA 0.201 4.531 4.340 -0.018 0.000 0.211 316 R C 1.002 177.261 176.300 -0.068 0.000 0.931 316 R CA 0.517 56.631 56.100 0.024 0.000 1.071 316 R CB 0.209 30.588 30.300 0.131 0.000 1.025 316 R HN 0.300 nan 8.270 nan 0.000 0.495 317 G N 1.635 110.427 108.800 -0.014 0.000 2.147 317 G HA2 -0.312 3.637 3.960 -0.018 0.000 0.244 317 G HA3 -0.312 3.637 3.960 -0.018 0.000 0.244 317 G C -0.229 174.628 174.900 -0.073 0.000 1.005 317 G CA -0.012 45.028 45.100 -0.101 0.000 0.713 317 G HN 0.268 nan 8.290 nan 0.000 0.515 318 K N -0.307 120.081 120.400 -0.019 0.000 2.110 318 K HA 0.601 4.910 4.320 -0.018 0.000 0.263 318 K C 0.899 177.490 176.600 -0.015 0.000 0.975 318 K CA -1.002 55.282 56.287 -0.005 0.000 0.895 318 K CB 1.612 34.131 32.500 0.032 0.000 1.060 318 K HN 0.202 nan 8.250 nan 0.000 0.448 319 I N 3.165 123.719 120.570 -0.027 0.000 2.752 319 I HA -0.119 4.040 4.170 -0.018 0.000 0.289 319 I C 0.198 176.317 176.117 0.004 0.000 1.197 319 I CA 0.398 61.680 61.300 -0.029 0.000 1.432 319 I CB 0.231 38.186 38.000 -0.076 0.000 1.359 319 I HN 0.366 nan 8.210 nan 0.000 0.571 320 I N 9.678 130.260 120.570 0.020 0.000 2.308 320 I HA 0.122 4.281 4.170 -0.018 0.000 0.293 320 I C -1.477 174.681 176.117 0.068 0.000 1.078 320 I CA -1.495 59.829 61.300 0.041 0.000 1.292 320 I CB 0.542 38.566 38.000 0.041 0.000 1.423 320 I HN 0.413 nan 8.210 nan 0.000 0.493 321 P HA -0.139 nan 4.420 nan 0.000 0.234 321 P C 1.110 178.488 177.300 0.129 0.000 1.162 321 P CA 0.608 63.795 63.100 0.146 0.000 0.759 321 P CB 0.265 32.036 31.700 0.119 0.000 0.813 322 A N -0.489 122.377 122.820 0.078 0.000 1.826 322 A HA -0.127 4.182 4.320 -0.018 0.000 0.214 322 A C 1.618 179.207 177.584 0.007 0.000 1.212 322 A CA 1.932 53.993 52.037 0.040 0.000 0.605 322 A CB -1.363 17.657 19.000 0.035 0.000 0.861 322 A HN 0.169 nan 8.150 nan 0.000 0.447 323 D N -2.835 117.570 120.400 0.008 0.000 4.473 323 D HA -0.316 4.314 4.640 -0.018 0.000 0.201 323 D C 1.018 177.349 176.300 0.052 0.000 0.853 323 D CA 2.268 56.290 54.000 0.036 0.000 1.930 323 D CB -1.566 39.267 40.800 0.054 0.000 1.102 323 D HN 0.412 nan 8.370 nan 0.000 0.417 324 F N 1.265 121.148 119.950 -0.112 0.000 2.069 324 F HA -0.160 4.356 4.527 -0.018 0.000 0.298 324 F C 2.558 178.166 175.800 -0.320 0.000 1.113 324 F CA 2.224 60.090 58.000 -0.224 0.000 1.214 324 F CB -0.218 38.674 39.000 -0.179 0.000 0.978 324 F HN 0.274 nan 8.300 nan 0.000 0.474 325 E N 0.503 120.453 120.200 -0.417 0.000 2.085 325 E HA -0.253 4.086 4.350 -0.018 0.000 0.194 325 E C 2.183 178.551 176.600 -0.386 0.000 0.994 325 E CA 1.193 57.279 56.400 -0.523 0.000 0.801 325 E CB -0.318 29.249 29.700 -0.221 0.000 0.743 325 E HN 0.514 nan 8.360 nan 0.000 0.453 326 A N 1.242 123.944 122.820 -0.196 0.000 1.902 326 A HA -0.194 4.115 4.320 -0.018 0.000 0.217 326 A C 2.055 179.572 177.584 -0.112 0.000 1.181 326 A CA 1.533 53.500 52.037 -0.117 0.000 0.623 326 A CB -0.356 18.618 19.000 -0.043 0.000 0.818 326 A HN 0.095 nan 8.150 nan 0.000 0.443 327 K N -0.379 119.956 120.400 -0.109 0.000 2.148 327 K HA -0.001 4.309 4.320 -0.018 0.000 0.204 327 K C 1.843 178.433 176.600 -0.018 0.000 1.050 327 K CA 1.083 57.379 56.287 0.014 0.000 0.942 327 K CB -0.422 32.178 32.500 0.167 0.000 0.724 327 K HN 0.610 nan 8.250 nan 0.000 0.446 328 I N 0.863 121.200 120.570 -0.387 0.000 2.179 328 I HA -0.296 3.863 4.170 -0.018 0.000 0.242 328 I C 2.079 178.076 176.117 -0.200 0.000 1.088 328 I CA 0.902 61.970 61.300 -0.387 0.000 1.357 328 I CB -0.268 37.203 38.000 -0.883 0.000 1.051 328 I HN 0.005 nan 8.210 nan 0.000 0.409 329 L N 0.514 121.589 121.223 -0.246 0.000 2.046 329 L HA -0.206 4.124 4.340 -0.018 0.000 0.208 329 L C 2.505 179.345 176.870 -0.049 0.000 1.077 329 L CA 1.703 56.467 54.840 -0.128 0.000 0.747 329 L CB -1.138 40.858 42.059 -0.106 0.000 0.896 329 L HN 0.298 nan 8.230 nan 0.000 0.432 330 E N -0.586 119.595 120.200 -0.031 0.000 2.085 330 E HA -0.253 4.087 4.350 -0.018 0.000 0.194 330 E C 2.159 178.756 176.600 -0.004 0.000 0.994 330 E CA 1.293 57.689 56.400 -0.005 0.000 0.801 330 E CB 0.063 29.778 29.700 0.025 0.000 0.743 330 E HN 0.454 nan 8.360 nan 0.000 0.453 331 A N 2.072 124.936 122.820 0.074 0.000 1.873 331 A HA -0.205 4.104 4.320 -0.018 0.000 0.215 331 A C 2.072 179.676 177.584 0.034 0.000 1.186 331 A CA 1.950 54.059 52.037 0.119 0.000 0.616 331 A CB -0.505 18.699 19.000 0.340 0.000 0.823 331 A HN 0.339 nan 8.150 nan 0.000 0.442 332 K N -0.772 119.663 120.400 0.059 0.000 2.366 332 K HA -0.054 4.256 4.320 -0.018 0.000 0.198 332 K C 1.787 178.384 176.600 -0.006 0.000 1.044 332 K CA 1.047 57.365 56.287 0.053 0.000 0.973 332 K CB -0.139 32.413 32.500 0.087 0.000 0.767 332 K HN 0.446 nan 8.250 nan 0.000 0.475 333 Q N 2.309 122.086 119.800 -0.038 0.000 2.172 333 Q HA -0.096 4.234 4.340 -0.018 0.000 0.200 333 Q C 1.549 177.485 176.000 -0.107 0.000 0.964 333 Q CA 1.735 57.506 55.803 -0.052 0.000 0.855 333 Q CB 0.226 28.938 28.738 -0.044 0.000 0.918 333 Q HN 0.436 nan 8.270 nan 0.000 0.444 334 K N -1.773 118.498 120.400 -0.214 0.000 2.458 334 K HA 0.281 4.590 4.320 -0.018 0.000 0.194 334 K C 1.133 177.493 176.600 -0.400 0.000 1.024 334 K CA 0.763 56.835 56.287 -0.359 0.000 1.108 334 K CB -0.409 31.758 32.500 -0.555 0.000 0.846 334 K HN 0.449 nan 8.250 nan 0.000 0.518 335 G N -0.311 108.372 108.800 -0.196 0.000 2.175 335 G HA2 -0.253 3.697 3.960 -0.018 0.000 0.244 335 G HA3 -0.253 3.697 3.960 -0.018 0.000 0.244 335 G C 0.067 175.063 174.900 0.161 0.000 0.982 335 G CA 0.210 45.300 45.100 -0.016 0.000 0.641 335 G HN 0.632 nan 8.290 nan 0.000 0.527 336 Y N -0.647 119.682 120.300 0.049 0.000 2.298 336 Y HA 0.484 5.023 4.550 -0.017 0.000 0.329 336 Y C 0.782 176.736 175.900 0.089 0.000 1.293 336 Y CA -1.128 57.003 58.100 0.051 0.000 1.388 336 Y CB 1.513 40.001 38.460 0.047 0.000 1.309 336 Y HN -0.033 nan 8.280 nan 0.000 0.544 337 V N 3.524 123.596 119.914 0.263 0.000 2.284 337 V HA 0.222 4.331 4.120 -0.018 0.000 0.274 337 V C -2.447 173.847 176.094 0.334 0.000 1.023 337 V CA -2.153 60.298 62.300 0.251 0.000 0.808 337 V CB 0.646 32.577 31.823 0.180 0.000 1.035 337 V HN 0.509 nan 8.190 nan 0.000 0.445 338 P HA 0.343 nan 4.420 nan 0.000 0.275 338 P C -0.032 177.576 177.300 0.514 0.000 1.227 338 P CA -0.011 63.384 63.100 0.491 0.000 0.781 338 P CB 0.445 32.465 31.700 0.533 0.000 0.906 339 F N 0.296 120.374 119.950 0.213 0.000 3.020 339 F HA 0.437 4.953 4.527 -0.018 0.000 0.392 339 F C -0.980 174.882 175.800 0.103 0.000 1.018 339 F CA -0.517 57.480 58.000 -0.006 0.000 1.045 339 F CB 0.372 39.334 39.000 -0.063 0.000 1.261 339 F HN 0.140 nan 8.300 nan 0.000 0.549 340 Y N 1.780 121.717 120.300 -0.605 0.000 2.479 340 Y HA 0.689 5.228 4.550 -0.018 0.000 0.338 340 Y C -2.053 173.809 175.900 -0.064 0.000 1.055 340 Y CA -1.701 56.089 58.100 -0.517 0.000 1.023 340 Y CB 2.152 39.859 38.460 -1.256 0.000 1.287 340 Y HN -0.005 nan 8.280 nan 0.000 0.447 341 V N 5.872 125.557 119.914 -0.381 0.000 2.735 341 V HA 0.531 4.641 4.120 -0.018 0.000 0.310 341 V C -1.602 174.179 176.094 -0.523 0.000 1.061 341 V CA -0.641 61.505 62.300 -0.256 0.000 0.913 341 V CB 2.000 33.693 31.823 -0.216 0.000 1.005 341 V HN 0.871 nan 8.190 nan 0.000 0.428 342 N N 4.679 123.262 118.700 -0.195 0.000 2.444 342 N HA 0.730 5.460 4.740 -0.018 0.000 0.262 342 N C -0.609 174.849 175.510 -0.087 0.000 0.974 342 N CA 0.114 53.146 53.050 -0.031 0.000 0.933 342 N CB 1.775 40.392 38.487 0.218 0.000 1.137 342 N HN 0.946 nan 8.380 nan 0.000 0.498 343 A N 2.660 125.412 122.820 -0.113 0.000 2.304 343 A HA 0.646 4.955 4.320 -0.018 0.000 0.323 343 A C -0.677 176.847 177.584 -0.100 0.000 1.195 343 A CA -0.556 51.406 52.037 -0.125 0.000 0.826 343 A CB 0.624 19.542 19.000 -0.136 0.000 1.184 343 A HN 0.627 nan 8.150 nan 0.000 0.496 344 T N 1.402 115.902 114.554 -0.091 0.000 2.815 344 T HA 0.597 4.937 4.350 -0.018 0.000 0.289 344 T C 0.525 175.136 174.700 -0.148 0.000 1.000 344 T CA 0.498 62.530 62.100 -0.113 0.000 0.958 344 T CB 1.189 70.004 68.868 -0.087 0.000 0.944 344 T HN 2.188 nan 8.240 nan 0.000 0.442 345 A N 2.140 124.847 122.820 -0.190 0.000 3.447 345 A HA 0.314 4.623 4.320 -0.018 0.000 0.239 345 A C 1.036 178.257 177.584 -0.604 0.000 1.238 345 A CA 0.497 52.410 52.037 -0.208 0.000 1.344 345 A CB -1.846 17.070 19.000 -0.141 0.000 1.092 345 A HN 2.564 nan 8.150 nan 0.000 0.899 346 G N -0.729 107.432 108.800 -1.065 0.000 2.721 346 G HA2 0.454 4.403 3.960 -0.018 0.000 0.462 346 G HA3 0.454 4.403 3.960 -0.018 0.000 0.462 346 G C 0.223 175.018 174.900 -0.176 0.000 1.062 346 G CA 0.536 45.124 45.100 -0.852 0.000 1.233 346 G HN 2.567 nan 8.290 nan 0.000 0.545 347 T N -0.383 114.091 114.554 -0.132 0.000 2.860 347 T HA 0.547 4.887 4.350 -0.018 0.000 0.299 347 T C 1.759 176.474 174.700 0.025 0.000 1.045 347 T CA 0.691 62.772 62.100 -0.031 0.000 1.071 347 T CB 1.386 70.216 68.868 -0.064 0.000 0.985 347 T HN 0.510 nan 8.240 nan 0.000 0.537 348 T N 1.278 115.811 114.554 -0.034 0.000 2.821 348 T HA -0.063 4.276 4.350 -0.018 0.000 0.267 348 T C 1.895 176.519 174.700 -0.127 0.000 1.046 348 T CA 1.085 63.096 62.100 -0.148 0.000 1.139 348 T CB -0.221 68.627 68.868 -0.034 0.000 0.871 348 T HN 0.505 nan 8.240 nan 0.000 0.454 349 V N -0.685 119.226 119.914 -0.005 0.000 2.398 349 V HA 0.058 4.167 4.120 -0.018 0.000 0.236 349 V C 1.919 178.192 176.094 0.298 0.000 1.054 349 V CA 0.845 63.213 62.300 0.114 0.000 1.060 349 V CB -0.708 31.196 31.823 0.136 0.000 0.707 349 V HN 0.475 nan 8.190 nan 0.000 0.480 350 Y N 0.862 121.179 120.300 0.029 0.000 2.373 350 Y HA 0.145 4.684 4.550 -0.018 0.000 0.293 350 Y C 2.055 178.020 175.900 0.109 0.000 1.129 350 Y CA 0.388 58.499 58.100 0.018 0.000 1.226 350 Y CB -0.031 38.266 38.460 -0.272 0.000 1.000 350 Y HN 0.508 nan 8.280 nan 0.000 0.549 351 G N 0.753 109.704 108.800 0.251 0.000 2.176 351 G HA2 -0.258 3.691 3.960 -0.018 0.000 0.252 351 G HA3 -0.258 3.691 3.960 -0.018 0.000 0.252 351 G C 0.063 175.040 174.900 0.129 0.000 1.024 351 G CA 0.015 45.263 45.100 0.248 0.000 0.755 351 G HN 0.563 nan 8.290 nan 0.000 0.507 352 A N -0.702 122.154 122.820 0.060 0.000 2.351 352 A HA 0.784 5.093 4.320 -0.018 0.000 0.257 352 A C -0.267 177.230 177.584 -0.143 0.000 1.087 352 A CA -0.110 51.962 52.037 0.059 0.000 0.798 352 A CB 0.496 19.523 19.000 0.046 0.000 1.033 352 A HN 0.705 nan 8.150 nan 0.000 0.488 353 F N 1.013 120.972 119.950 0.015 0.000 2.427 353 F HA 0.264 4.780 4.527 -0.018 0.000 0.348 353 F C 0.019 175.799 175.800 -0.032 0.000 1.125 353 F CA -0.556 57.430 58.000 -0.023 0.000 0.989 353 F CB 1.543 40.508 39.000 -0.059 0.000 1.165 353 F HN 0.491 nan 8.300 nan 0.000 0.442 354 D N 5.019 125.459 120.400 0.066 0.000 2.423 354 D HA 0.071 4.700 4.640 -0.018 0.000 0.238 354 D C -2.154 174.171 176.300 0.041 0.000 1.142 354 D CA -1.043 52.968 54.000 0.020 0.000 0.884 354 D CB 0.633 41.406 40.800 -0.045 0.000 1.199 354 D HN 0.187 nan 8.370 nan 0.000 0.438 355 P HA 0.138 nan 4.420 nan 0.000 0.260 355 P C 0.931 178.238 177.300 0.012 0.000 1.651 355 P CA -0.036 63.080 63.100 0.027 0.000 1.139 355 P CB -0.009 31.709 31.700 0.030 0.000 1.756 356 I N 1.340 121.914 120.570 0.006 0.000 2.208 356 I HA -0.306 3.853 4.170 -0.018 0.000 0.245 356 I C 2.555 178.676 176.117 0.007 0.000 1.097 356 I CA 1.495 62.791 61.300 -0.008 0.000 1.363 356 I CB -0.405 37.585 38.000 -0.017 0.000 1.051 356 I HN 0.242 nan 8.210 nan 0.000 0.413 357 Q N 1.113 120.921 119.800 0.012 0.000 2.084 357 Q HA -0.214 4.116 4.340 -0.018 0.000 0.202 357 Q C 2.028 178.048 176.000 0.033 0.000 0.978 357 Q CA 1.682 57.496 55.803 0.019 0.000 0.844 357 Q CB 0.011 28.757 28.738 0.014 0.000 0.898 357 Q HN 0.462 nan 8.270 nan 0.000 0.426 358 E N -0.406 119.818 120.200 0.040 0.000 2.072 358 E HA -0.152 4.188 4.350 -0.018 0.000 0.191 358 E C 1.971 178.629 176.600 0.097 0.000 0.985 358 E CA 1.174 57.609 56.400 0.059 0.000 0.801 358 E CB -0.102 29.632 29.700 0.057 0.000 0.750 358 E HN 0.414 nan 8.360 nan 0.000 0.452 359 I N 1.248 121.872 120.570 0.090 0.000 2.226 359 I HA -0.264 3.896 4.170 -0.018 0.000 0.245 359 I C 2.545 178.756 176.117 0.157 0.000 1.100 359 I CA 0.968 62.351 61.300 0.138 0.000 1.374 359 I CB -0.273 37.714 38.000 -0.023 0.000 1.057 359 I HN 0.070 nan 8.210 nan 0.000 0.413 360 A N 0.394 123.263 122.820 0.081 0.000 1.933 360 A HA -0.245 4.065 4.320 -0.018 0.000 0.218 360 A C 1.932 179.562 177.584 0.076 0.000 1.175 360 A CA 2.090 54.167 52.037 0.066 0.000 0.628 360 A CB -0.580 18.440 19.000 0.034 0.000 0.814 360 A HN 0.339 nan 8.150 nan 0.000 0.444 361 D N 0.039 120.482 120.400 0.072 0.000 2.117 361 D HA -0.111 4.519 4.640 -0.018 0.000 0.197 361 D C 1.805 178.149 176.300 0.072 0.000 0.987 361 D CA 1.180 55.213 54.000 0.055 0.000 0.829 361 D CB -0.320 40.506 40.800 0.043 0.000 0.961 361 D HN 0.542 nan 8.370 nan 0.000 0.460 362 I N 0.214 120.861 120.570 0.129 0.000 2.315 362 I HA -0.238 3.922 4.170 -0.018 0.000 0.248 362 I C 2.321 178.563 176.117 0.208 0.000 1.117 362 I CA 0.463 61.860 61.300 0.162 0.000 1.404 362 I CB -0.106 37.968 38.000 0.123 0.000 1.071 362 I HN 0.063 nan 8.210 nan 0.000 0.419 363 C N 0.111 119.542 119.300 0.218 0.000 2.429 363 C HA -0.161 4.289 4.460 -0.018 0.000 0.277 363 C C 3.141 178.218 174.990 0.146 0.000 1.262 363 C CA 1.214 60.356 59.018 0.206 0.000 1.733 363 C CB -0.785 27.059 27.740 0.173 0.000 2.010 363 C HN 0.531 nan 8.230 nan 0.000 0.483 364 E N 0.648 120.899 120.200 0.086 0.000 2.072 364 E HA -0.210 4.129 4.350 -0.018 0.000 0.191 364 E C 2.159 178.762 176.600 0.006 0.000 0.985 364 E CA 1.527 57.952 56.400 0.042 0.000 0.801 364 E CB -0.318 29.392 29.700 0.016 0.000 0.750 364 E HN 0.758 nan 8.360 nan 0.000 0.452 365 K N -1.537 118.836 120.400 -0.044 0.000 2.057 365 K HA -0.124 4.186 4.320 -0.018 0.000 0.207 365 K C 1.528 177.943 176.600 -0.308 0.000 1.049 365 K CA 1.784 57.938 56.287 -0.223 0.000 0.931 365 K CB -0.204 32.081 32.500 -0.359 0.000 0.714 365 K HN 0.420 nan 8.250 nan 0.000 0.440 366 Y N 0.294 120.598 120.300 0.007 0.000 2.485 366 Y HA 0.164 4.704 4.550 -0.018 0.000 0.260 366 Y C 0.014 175.970 175.900 0.093 0.000 1.173 366 Y CA -0.320 57.794 58.100 0.023 0.000 1.252 366 Y CB 0.225 38.662 38.460 -0.039 0.000 1.123 366 Y HN 0.176 nan 8.280 nan 0.000 0.524 367 N N 0.993 119.822 118.700 0.215 0.000 2.671 367 N HA -0.190 4.539 4.740 -0.018 0.000 0.261 367 N C -1.720 173.999 175.510 0.348 0.000 1.053 367 N CA 0.299 53.510 53.050 0.269 0.000 0.732 367 N CB -1.213 37.436 38.487 0.270 0.000 0.887 367 N HN 0.195 nan 8.380 nan 0.000 0.546 368 L N 0.783 122.180 121.223 0.289 0.000 2.334 368 L HA 0.527 4.856 4.340 -0.018 0.000 0.276 368 L C 0.173 177.218 176.870 0.293 0.000 1.014 368 L CA -0.621 54.370 54.840 0.253 0.000 0.815 368 L CB 0.930 43.139 42.059 0.249 0.000 1.268 368 L HN 0.282 nan 8.230 nan 0.000 0.428 369 W N 4.733 126.087 121.300 0.089 0.000 2.303 369 W HA 0.249 4.898 4.660 -0.018 0.000 0.318 369 W C -1.152 175.332 176.519 -0.058 0.000 1.362 369 W CA -0.610 56.815 57.345 0.134 0.000 1.234 369 W CB 1.147 30.747 29.460 0.233 0.000 1.248 369 W HN 0.350 nan 8.180 nan 0.000 0.546 370 L N 7.650 128.797 121.223 -0.128 0.000 2.280 370 L HA 0.270 4.600 4.340 -0.018 0.000 0.287 370 L C -1.079 175.765 176.870 -0.043 0.000 1.023 370 L CA -0.418 54.365 54.840 -0.095 0.000 0.819 370 L CB 0.832 42.843 42.059 -0.079 0.000 1.212 370 L HN 0.460 nan 8.230 nan 0.000 0.420 371 H N 3.625 122.642 119.070 -0.089 0.000 2.466 371 H HA 0.680 5.226 4.556 -0.018 0.000 0.338 371 H C -1.414 173.918 175.328 0.006 0.000 1.091 371 H CA -0.644 55.445 56.048 0.069 0.000 1.207 371 H CB 1.625 31.475 29.762 0.147 0.000 1.466 371 H HN 0.428 nan 8.280 nan 0.000 0.493 372 V N 5.309 124.883 119.914 -0.567 0.000 2.347 372 V HA 0.096 4.205 4.120 -0.018 0.000 0.280 372 V C -0.142 175.587 176.094 -0.607 0.000 1.021 372 V CA -0.819 61.218 62.300 -0.439 0.000 0.847 372 V CB 1.172 32.860 31.823 -0.225 0.000 0.990 372 V HN 0.832 nan 8.190 nan 0.000 0.444 373 D N 4.879 125.078 120.400 -0.334 0.000 2.483 373 D HA 0.330 4.960 4.640 -0.018 0.000 0.220 373 D C 0.645 176.878 176.300 -0.111 0.000 1.173 373 D CA -0.124 53.806 54.000 -0.116 0.000 0.964 373 D CB 1.227 42.057 40.800 0.050 0.000 1.046 373 D HN 0.627 nan 8.370 nan 0.000 0.517 374 A N 3.118 125.862 122.820 -0.127 0.000 2.577 374 A HA 0.486 4.796 4.320 -0.018 0.000 0.280 374 A C 1.831 179.362 177.584 -0.088 0.000 1.331 374 A CA 0.333 52.273 52.037 -0.160 0.000 0.935 374 A CB -0.044 18.776 19.000 -0.299 0.000 1.082 374 A HN 0.522 nan 8.150 nan 0.000 0.525 375 A N 0.072 122.890 122.820 -0.004 0.000 1.903 375 A HA -0.221 4.089 4.320 -0.018 0.000 0.219 375 A C 1.963 179.613 177.584 0.111 0.000 1.191 375 A CA 1.723 53.783 52.037 0.038 0.000 0.638 375 A CB -0.687 18.295 19.000 -0.030 0.000 0.823 375 A HN 0.923 nan 8.150 nan 0.000 0.451 376 W N -0.410 120.810 121.300 -0.133 0.000 2.580 376 W HA 0.101 4.750 4.660 -0.018 0.000 0.287 376 W C 1.935 178.463 176.519 0.015 0.000 1.175 376 W CA 0.621 57.893 57.345 -0.121 0.000 1.409 376 W CB 0.095 29.426 29.460 -0.215 0.000 1.101 376 W HN 0.364 nan 8.180 nan 0.000 0.558 377 G N 0.333 109.063 108.800 -0.118 0.000 2.650 377 G HA2 -0.050 3.899 3.960 -0.018 0.000 0.214 377 G HA3 -0.050 3.899 3.960 -0.018 0.000 0.214 377 G C 1.516 176.298 174.900 -0.197 0.000 1.136 377 G CA 0.672 45.714 45.100 -0.098 0.000 0.789 377 G HN 0.372 nan 8.290 nan 0.000 0.536 378 G N 1.029 109.607 108.800 -0.370 0.000 2.448 378 G HA2 0.026 3.976 3.960 -0.018 0.000 0.219 378 G HA3 0.026 3.976 3.960 -0.018 0.000 0.219 378 G C 1.686 176.111 174.900 -0.792 0.000 1.127 378 G CA 1.126 45.672 45.100 -0.923 0.000 0.766 378 G HN 0.467 nan 8.290 nan 0.000 0.552 379 G N 0.755 109.392 108.800 -0.272 0.000 2.462 379 G HA2 -0.109 3.840 3.960 -0.018 0.000 0.220 379 G HA3 -0.109 3.840 3.960 -0.018 0.000 0.220 379 G C 1.567 176.345 174.900 -0.202 0.000 1.121 379 G CA 0.573 45.610 45.100 -0.105 0.000 0.758 379 G HN 0.374 nan 8.290 nan 0.000 0.559 380 L N 0.200 121.239 121.223 -0.308 0.000 2.465 380 L HA 0.185 4.515 4.340 -0.018 0.000 0.224 380 L C 2.589 179.307 176.870 -0.255 0.000 1.145 380 L CA 0.552 55.210 54.840 -0.303 0.000 0.834 380 L CB -0.232 41.588 42.059 -0.398 0.000 0.944 380 L HN 0.176 nan 8.230 nan 0.000 0.451 381 L N -1.442 119.584 121.223 -0.328 0.000 2.275 381 L HA -0.185 4.145 4.340 -0.018 0.000 0.215 381 L C 2.095 178.900 176.870 -0.107 0.000 1.119 381 L CA 0.632 55.301 54.840 -0.286 0.000 0.790 381 L CB -0.401 41.344 42.059 -0.523 0.000 0.919 381 L HN 0.307 nan 8.230 nan 0.000 0.443 382 M N -1.246 118.320 119.600 -0.057 0.000 2.562 382 M HA 0.026 4.495 4.480 -0.018 0.000 0.257 382 M C 1.024 177.338 176.300 0.023 0.000 1.099 382 M CA 0.551 55.861 55.300 0.017 0.000 1.099 382 M CB -0.788 31.810 32.600 -0.002 0.000 1.427 382 M HN 0.079 nan 8.290 nan 0.000 0.489 383 S N 0.186 115.881 115.700 -0.009 0.000 2.433 383 S HA 0.382 4.842 4.470 -0.018 0.000 0.310 383 S C 0.990 175.596 174.600 0.010 0.000 1.097 383 S CA -0.561 57.653 58.200 0.024 0.000 1.103 383 S CB 1.437 64.676 63.200 0.064 0.000 0.992 383 S HN 0.269 nan 8.310 nan 0.000 0.469 384 R N 3.054 123.561 120.500 0.013 0.000 2.096 384 R HA -0.045 4.284 4.340 -0.018 0.000 0.235 384 R C 2.196 178.483 176.300 -0.022 0.000 1.127 384 R CA 1.621 57.718 56.100 -0.003 0.000 0.968 384 R CB -0.116 30.183 30.300 -0.001 0.000 0.861 384 R HN 0.704 nan 8.270 nan 0.000 0.440 385 K N -0.478 119.896 120.400 -0.045 0.000 2.148 385 K HA -0.141 4.168 4.320 -0.018 0.000 0.204 385 K C 1.035 177.496 176.600 -0.231 0.000 1.050 385 K CA 1.323 57.515 56.287 -0.159 0.000 0.942 385 K CB 0.167 32.537 32.500 -0.217 0.000 0.724 385 K HN 0.371 nan 8.250 nan 0.000 0.446 386 H N -0.527 118.517 119.070 -0.043 0.000 2.874 386 H HA 0.080 4.625 4.556 -0.018 0.000 0.264 386 H C 1.696 176.795 175.328 -0.381 0.000 1.007 386 H CA 0.323 56.251 56.048 -0.200 0.000 1.207 386 H CB 0.588 30.194 29.762 -0.261 0.000 1.487 386 H HN 0.296 nan 8.280 nan 0.000 0.505 387 R N 1.531 121.950 120.500 -0.134 0.000 2.193 387 R HA -0.143 4.186 4.340 -0.018 0.000 0.229 387 R C 1.782 177.928 176.300 -0.256 0.000 1.110 387 R CA 1.755 57.730 56.100 -0.208 0.000 0.988 387 R CB -1.014 29.212 30.300 -0.124 0.000 0.871 387 R HN 0.443 nan 8.270 nan 0.000 0.458 388 H N 0.371 119.325 119.070 -0.194 0.000 2.489 388 H HA 0.063 4.608 4.556 -0.018 0.000 0.293 388 H C 1.213 176.397 175.328 -0.241 0.000 1.066 388 H CA 1.271 57.209 56.048 -0.184 0.000 1.305 388 H CB -0.045 29.623 29.762 -0.157 0.000 1.386 388 H HN 0.241 nan 8.280 nan 0.000 0.551 389 K N 0.116 119.956 120.400 -0.933 0.000 2.360 389 K HA -0.012 4.298 4.320 -0.018 0.000 0.201 389 K C 0.482 176.715 176.600 -0.612 0.000 1.046 389 K CA 0.940 56.673 56.287 -0.922 0.000 0.945 389 K CB 0.191 31.785 32.500 -1.510 0.000 0.750 389 K HN 0.312 nan 8.250 nan 0.000 0.464 390 L N 0.813 121.789 121.223 -0.411 0.000 2.818 390 L HA 0.118 4.448 4.340 -0.018 0.000 0.243 390 L C -0.379 176.408 176.870 -0.139 0.000 1.185 390 L CA -0.289 54.428 54.840 -0.206 0.000 0.988 390 L CB -0.155 41.773 42.059 -0.218 0.000 1.292 390 L HN -0.044 nan 8.230 nan 0.000 0.519 391 N N 1.612 120.240 118.700 -0.119 0.000 2.357 391 N HA 0.229 4.958 4.740 -0.018 0.000 0.257 391 N C 1.342 176.829 175.510 -0.038 0.000 1.250 391 N CA 1.400 54.413 53.050 -0.061 0.000 0.862 391 N CB 0.811 39.280 38.487 -0.029 0.000 1.066 391 N HN 0.388 nan 8.380 nan 0.000 0.468 392 G N 2.025 110.811 108.800 -0.024 0.000 2.238 392 G HA2 -0.283 3.666 3.960 -0.018 0.000 0.217 392 G HA3 -0.283 3.666 3.960 -0.018 0.000 0.217 392 G C 0.953 175.853 174.900 0.001 0.000 0.996 392 G CA 0.163 45.261 45.100 -0.004 0.000 0.632 392 G HN 0.577 nan 8.290 nan 0.000 0.503 393 I N 1.851 122.402 120.570 -0.032 0.000 2.423 393 I HA -0.142 4.017 4.170 -0.018 0.000 0.254 393 I C 2.710 178.851 176.117 0.039 0.000 1.151 393 I CA 2.301 63.574 61.300 -0.045 0.000 1.421 393 I CB -0.010 37.902 38.000 -0.146 0.000 1.079 393 I HN 0.492 nan 8.210 nan 0.000 0.431 394 E N 1.174 121.410 120.200 0.060 0.000 2.401 394 E HA -0.245 4.094 4.350 -0.018 0.000 0.199 394 E C 1.590 178.391 176.600 0.335 0.000 1.023 394 E CA 0.976 57.505 56.400 0.216 0.000 0.859 394 E CB -0.379 29.403 29.700 0.138 0.000 0.780 394 E HN 0.561 nan 8.360 nan 0.000 0.523 395 R N 0.485 121.093 120.500 0.180 0.000 2.334 395 R HA 0.309 4.639 4.340 -0.018 0.000 0.216 395 R C 0.661 177.000 176.300 0.065 0.000 0.905 395 R CA 0.392 56.547 56.100 0.093 0.000 1.064 395 R CB 0.486 30.810 30.300 0.040 0.000 1.046 395 R HN 0.098 nan 8.270 nan 0.000 0.508 396 A N 1.133 124.054 122.820 0.169 0.000 2.445 396 A HA 0.063 4.372 4.320 -0.018 0.000 0.242 396 A C 0.307 177.900 177.584 0.014 0.000 1.075 396 A CA -0.180 51.921 52.037 0.106 0.000 0.777 396 A CB 0.233 19.335 19.000 0.170 0.000 1.013 396 A HN 0.271 nan 8.150 nan 0.000 0.493 397 N N -0.311 118.213 118.700 -0.293 0.000 2.376 397 N HA 0.056 4.786 4.740 -0.018 0.000 0.177 397 N C 0.042 175.413 175.510 -0.231 0.000 1.024 397 N CA 1.015 53.657 53.050 -0.680 0.000 0.893 397 N CB 0.162 37.611 38.487 -1.730 0.000 0.980 397 N HN 0.736 nan 8.380 nan 0.000 0.439 398 S N -1.038 114.810 115.700 0.246 0.000 2.550 398 S HA 0.665 5.125 4.470 -0.018 0.000 0.270 398 S C -1.268 173.624 174.600 0.486 0.000 1.145 398 S CA -0.907 57.676 58.200 0.638 0.000 0.852 398 S CB 2.105 65.872 63.200 0.945 0.000 1.119 398 S HN -0.203 nan 8.310 nan 0.000 0.465 399 V N 1.567 121.726 119.914 0.407 0.000 2.623 399 V HA 0.549 4.659 4.120 -0.018 0.000 0.304 399 V C -0.334 175.883 176.094 0.206 0.000 1.054 399 V CA -0.479 61.881 62.300 0.099 0.000 0.882 399 V CB 2.034 33.824 31.823 -0.056 0.000 1.002 399 V HN 1.040 nan 8.190 nan 0.000 0.424 400 T N 5.033 119.688 114.554 0.167 0.000 2.806 400 T HA 0.456 4.796 4.350 -0.018 0.000 0.290 400 T C -1.181 173.623 174.700 0.172 0.000 0.966 400 T CA -0.077 62.155 62.100 0.220 0.000 1.060 400 T CB 0.690 69.728 68.868 0.283 0.000 0.927 400 T HN 0.631 nan 8.240 nan 0.000 0.485 401 W N 3.957 125.218 121.300 -0.065 0.000 3.132 401 W HA 0.433 5.084 4.660 -0.015 0.000 0.337 401 W C -1.727 174.707 176.519 -0.142 0.000 1.082 401 W CA -1.371 55.907 57.345 -0.112 0.000 1.242 401 W CB 0.680 30.063 29.460 -0.128 0.000 1.354 401 W HN 0.402 nan 8.180 nan 0.000 0.461 402 N N 7.694 126.536 118.700 0.238 0.000 2.589 402 N HA 0.278 5.007 4.740 -0.018 0.000 0.232 402 N C -1.848 173.571 175.510 -0.152 0.000 1.015 402 N CA -1.891 51.095 53.050 -0.106 0.000 0.931 402 N CB 1.599 39.864 38.487 -0.369 0.000 1.150 402 N HN 0.081 nan 8.380 nan 0.000 0.512 403 P HA -0.164 nan 4.420 nan 0.000 0.218 403 P C 0.040 177.202 177.300 -0.229 0.000 1.146 403 P CA 1.339 64.139 63.100 -0.500 0.000 0.813 403 P CB 0.016 31.016 31.700 -1.167 0.000 0.778 407 M N 0.332 119.972 119.600 0.066 0.000 2.630 407 M HA 0.176 4.645 4.480 -0.018 0.000 0.254 407 M C 1.221 177.642 176.300 0.202 0.000 1.092 407 M CA 1.327 56.672 55.300 0.074 0.000 1.087 407 M CB -0.175 32.265 32.600 -0.266 0.000 1.453 407 M HN 0.603 nan 8.290 nan 0.000 0.509 408 G N 1.305 110.202 108.800 0.162 0.000 2.198 408 G HA2 -0.208 3.741 3.960 -0.018 0.000 0.260 408 G HA3 -0.208 3.741 3.960 -0.018 0.000 0.260 408 G C 0.020 175.019 174.900 0.164 0.000 1.025 408 G CA -0.112 45.095 45.100 0.177 0.000 0.769 408 G HN 0.335 nan 8.290 nan 0.000 0.507 409 V N 0.757 120.752 119.914 0.135 0.000 2.715 409 V HA 0.364 4.474 4.120 -0.018 0.000 0.299 409 V C 1.339 177.513 176.094 0.134 0.000 1.054 409 V CA -0.608 61.766 62.300 0.124 0.000 1.077 409 V CB 1.188 33.029 31.823 0.029 0.000 0.972 409 V HN 0.315 nan 8.190 nan 0.000 0.484 410 L N 4.112 125.399 121.223 0.107 0.000 2.485 410 L HA 0.221 4.551 4.340 -0.018 0.000 0.275 410 L C 0.572 177.475 176.870 0.055 0.000 1.207 410 L CA 0.959 55.846 54.840 0.078 0.000 0.855 410 L CB -0.002 42.092 42.059 0.058 0.000 1.114 410 L HN 0.656 nan 8.230 nan 0.000 0.485 411 L N 3.588 124.801 121.223 -0.017 0.000 2.525 411 L HA 0.203 4.533 4.340 -0.018 0.000 0.278 411 L C 0.484 177.295 176.870 -0.099 0.000 1.218 411 L CA 0.015 54.750 54.840 -0.176 0.000 0.878 411 L CB -0.776 41.142 42.059 -0.236 0.000 1.127 411 L HN 0.749 nan 8.230 nan 0.000 0.492 412 Q N 1.649 121.393 119.800 -0.094 0.000 2.266 412 Q HA 0.675 5.004 4.340 -0.018 0.000 0.261 412 Q C -0.860 175.194 176.000 0.090 0.000 0.985 412 Q CA -0.425 55.288 55.803 -0.150 0.000 0.873 412 Q CB 2.381 31.067 28.738 -0.086 0.000 1.306 412 Q HN 0.916 nan 8.270 nan 0.000 0.447 413 C N 1.898 121.386 119.300 0.313 0.000 2.919 413 C HA 0.571 5.020 4.460 -0.018 0.000 0.337 413 C C -1.036 174.158 174.990 0.340 0.000 1.039 413 C CA -0.194 59.005 59.018 0.302 0.000 1.373 413 C CB 0.176 27.974 27.740 0.098 0.000 1.843 413 C HN 0.743 nan 8.230 nan 0.000 0.493 414 S N 3.635 119.550 115.700 0.359 0.000 2.571 414 S HA 0.880 5.339 4.470 -0.018 0.000 0.284 414 S C -0.559 174.068 174.600 0.044 0.000 1.128 414 S CA 0.096 58.401 58.200 0.175 0.000 0.970 414 S CB 1.453 64.778 63.200 0.209 0.000 1.039 414 S HN 1.407 nan 8.310 nan 0.000 0.485 415 A N 3.751 126.454 122.820 -0.194 0.000 2.350 415 A HA 0.812 5.122 4.320 -0.018 0.000 0.324 415 A C -0.828 176.674 177.584 -0.137 0.000 1.118 415 A CA -0.664 51.107 52.037 -0.442 0.000 0.783 415 A CB 0.926 19.433 19.000 -0.822 0.000 1.236 415 A HN 0.885 nan 8.150 nan 0.000 0.457 416 I N 2.243 122.733 120.570 -0.133 0.000 2.336 416 I HA 0.529 4.688 4.170 -0.018 0.000 0.292 416 I C -0.979 175.159 176.117 0.034 0.000 0.991 416 I CA -0.614 60.694 61.300 0.014 0.000 1.227 416 I CB 0.776 38.777 38.000 0.002 0.000 1.366 416 I HN 0.522 nan 8.210 nan 0.000 0.466 417 L N 7.568 128.899 121.223 0.181 0.000 2.322 417 L HA 0.682 5.012 4.340 -0.018 0.000 0.281 417 L C -0.971 176.217 176.870 0.530 0.000 1.014 417 L CA -0.968 54.047 54.840 0.291 0.000 0.815 417 L CB 1.662 43.833 42.059 0.188 0.000 1.247 417 L HN 0.257 nan 8.230 nan 0.000 0.421 418 V N 2.604 122.809 119.914 0.485 0.000 2.531 418 V HA 0.200 4.310 4.120 -0.018 0.000 0.301 418 V C 0.713 176.820 176.094 0.022 0.000 1.034 418 V CA -0.755 61.752 62.300 0.344 0.000 0.865 418 V CB 1.828 33.833 31.823 0.303 0.000 0.995 418 V HN 0.761 nan 8.190 nan 0.000 0.424 419 K N 3.305 123.372 120.400 -0.554 0.000 2.026 419 K HA -0.069 4.240 4.320 -0.018 0.000 0.208 419 K C 0.905 177.257 176.600 -0.413 0.000 1.048 419 K CA 1.507 57.167 56.287 -1.045 0.000 0.929 419 K CB 0.217 31.897 32.500 -1.367 0.000 0.713 419 K HN 0.762 nan 8.250 nan 0.000 0.439 420 E N 1.249 121.315 120.200 -0.224 0.000 2.167 420 E HA 0.052 4.391 4.350 -0.018 0.000 0.284 420 E C -1.179 175.430 176.600 0.015 0.000 1.016 420 E CA -0.451 55.898 56.400 -0.085 0.000 0.817 420 E CB 0.958 30.634 29.700 -0.040 0.000 1.080 420 E HN 0.075 nan 8.360 nan 0.000 0.397 421 K N 2.552 122.958 120.400 0.010 0.000 2.237 421 K HA 0.255 4.565 4.320 -0.018 0.000 0.270 421 K C 0.633 177.262 176.600 0.048 0.000 1.015 421 K CA 0.974 57.282 56.287 0.036 0.000 0.949 421 K CB 0.646 33.158 32.500 0.020 0.000 0.976 421 K HN 0.745 nan 8.250 nan 0.000 0.472 422 G N 2.986 111.818 108.800 0.053 0.000 2.232 422 G HA2 -0.255 3.695 3.960 -0.018 0.000 0.226 422 G HA3 -0.255 3.695 3.960 -0.018 0.000 0.226 422 G C 0.844 175.795 174.900 0.085 0.000 0.996 422 G CA 0.290 45.422 45.100 0.054 0.000 0.626 422 G HN 0.613 nan 8.290 nan 0.000 0.509 423 I N 0.791 121.440 120.570 0.131 0.000 2.202 423 I HA -0.042 4.117 4.170 -0.018 0.000 0.242 423 I C 2.832 178.999 176.117 0.083 0.000 1.091 423 I CA 1.373 62.788 61.300 0.191 0.000 1.368 423 I CB -0.386 37.789 38.000 0.291 0.000 1.058 423 I HN 0.234 nan 8.210 nan 0.000 0.410 424 L N 0.142 121.415 121.223 0.082 0.000 2.046 424 L HA -0.254 4.075 4.340 -0.018 0.000 0.208 424 L C 2.703 179.556 176.870 -0.028 0.000 1.077 424 L CA 1.347 56.218 54.840 0.052 0.000 0.747 424 L CB -0.571 41.532 42.059 0.072 0.000 0.896 424 L HN 0.281 nan 8.230 nan 0.000 0.432 425 Q N 0.367 120.147 119.800 -0.034 0.000 2.020 425 Q HA -0.150 4.179 4.340 -0.018 0.000 0.202 425 Q C 2.124 178.032 176.000 -0.154 0.000 0.982 425 Q CA 2.148 57.905 55.803 -0.077 0.000 0.838 425 Q CB -0.654 28.053 28.738 -0.051 0.000 0.899 425 Q HN 0.394 nan 8.270 nan 0.000 0.423 426 G N -0.270 108.428 108.800 -0.171 0.000 2.418 426 G HA2 -0.313 3.637 3.960 -0.018 0.000 0.217 426 G HA3 -0.313 3.637 3.960 -0.018 0.000 0.217 426 G C 1.774 176.134 174.900 -0.899 0.000 1.158 426 G CA 0.945 45.863 45.100 -0.302 0.000 0.771 426 G HN 0.548 nan 8.290 nan 0.000 0.545 427 C N 0.423 119.090 119.300 -1.055 0.000 2.429 427 C HA 0.032 4.481 4.460 -0.018 0.000 0.277 427 C C 2.498 177.239 174.990 -0.415 0.000 1.262 427 C CA 1.411 59.836 59.018 -0.988 0.000 1.733 427 C CB -0.845 26.646 27.740 -0.416 0.000 2.010 427 C HN 0.417 nan 8.230 nan 0.000 0.483 428 N N 0.217 118.769 118.700 -0.247 0.000 2.348 428 N HA 0.045 4.775 4.740 -0.018 0.000 0.183 428 N C 0.325 175.766 175.510 -0.114 0.000 1.094 428 N CA 0.065 53.045 53.050 -0.116 0.000 0.885 428 N CB -0.333 38.147 38.487 -0.013 0.000 1.065 428 N HN 0.803 nan 8.380 nan 0.000 0.472 429 Q N 0.354 120.062 119.800 -0.154 0.000 2.349 429 Q HA 0.041 4.370 4.340 -0.018 0.000 0.287 429 Q C 0.423 176.345 176.000 -0.130 0.000 1.044 429 Q CA 0.532 56.233 55.803 -0.169 0.000 0.918 429 Q CB 0.765 29.391 28.738 -0.188 0.000 1.242 429 Q HN -0.022 nan 8.270 nan 0.000 0.405 430 M N 0.860 120.377 119.600 -0.138 0.000 2.249 430 M HA 0.121 4.591 4.480 -0.018 0.000 0.318 430 M C -0.083 176.157 176.300 -0.101 0.000 0.930 430 M CA -0.175 55.070 55.300 -0.091 0.000 1.080 430 M CB -0.304 32.263 32.600 -0.056 0.000 1.797 430 M HN 0.953 nan 8.290 nan 0.000 0.619 431 C N 2.131 121.332 119.300 -0.165 0.000 4.167 431 C HA -0.099 4.351 4.460 -0.018 0.000 0.302 431 C C 1.303 176.264 174.990 -0.047 0.000 1.384 431 C CA -0.080 58.858 59.018 -0.133 0.000 2.041 431 C CB -3.347 24.335 27.740 -0.097 0.000 1.303 431 C HN 0.622 nan 8.230 nan 0.000 0.718 432 A N 0.612 123.399 122.820 -0.056 0.000 2.313 432 A HA 0.668 4.978 4.320 -0.018 0.000 0.261 432 A C 1.606 179.043 177.584 -0.244 0.000 1.090 432 A CA 1.052 52.948 52.037 -0.235 0.000 0.807 432 A CB -0.208 18.441 19.000 -0.585 0.000 1.055 432 A HN 2.341 nan 8.150 nan 0.000 0.492 433 G N 0.346 109.031 108.800 -0.192 0.000 2.689 433 G HA2 -0.189 3.760 3.960 -0.018 0.000 0.371 433 G HA3 -0.189 3.760 3.960 -0.018 0.000 0.371 433 G C 0.577 175.539 174.900 0.104 0.000 1.062 433 G CA 2.331 47.531 45.100 0.168 0.000 0.873 433 G HN 2.732 nan 8.290 nan 0.000 0.697 434 Y N -1.316 118.945 120.300 -0.065 0.000 2.916 434 Y HA 0.010 4.548 4.550 -0.019 0.000 0.095 434 Y C -0.284 175.473 175.900 -0.238 0.000 2.013 434 Y CA 1.146 59.150 58.100 -0.161 0.000 1.039 434 Y CB -1.552 36.842 38.460 -0.110 0.000 1.689 434 Y HN 1.873 nan 8.280 nan 0.000 0.322 435 L N 4.278 125.007 121.223 -0.822 0.000 2.434 435 L HA 0.462 4.791 4.340 -0.018 0.000 0.255 435 L C -0.235 176.024 176.870 -1.018 0.000 1.248 435 L CA -0.787 53.634 54.840 -0.699 0.000 0.870 435 L CB -0.239 41.530 42.059 -0.484 0.000 1.029 435 L HN 0.988 nan 8.230 nan 0.000 0.514 436 F N 0.464 120.383 119.950 -0.051 0.000 2.034 436 F HA -0.165 4.352 4.527 -0.017 0.000 0.169 436 F C 0.584 176.340 175.800 -0.073 0.000 1.003 436 F CA 1.065 59.025 58.000 -0.067 0.000 0.734 436 F CB -1.985 36.969 39.000 -0.077 0.000 0.885 436 F HN 0.922 nan 8.300 nan 0.000 0.763 437 Q N -0.154 119.685 119.800 0.066 0.000 2.416 437 Q HA -0.154 4.175 4.340 -0.018 0.000 0.353 437 Q C -1.964 174.061 176.000 0.041 0.000 1.408 437 Q CA 0.591 56.413 55.803 0.032 0.000 0.939 437 Q CB -0.724 28.003 28.738 -0.018 0.000 1.112 437 Q HN 0.578 nan 8.270 nan 0.000 0.321 438 P HA -0.048 nan 4.420 nan 0.000 0.234 438 P C 0.166 177.446 177.300 -0.033 0.000 1.175 438 P CA 0.894 63.996 63.100 0.004 0.000 0.801 438 P CB 0.233 31.938 31.700 0.009 0.000 0.891 439 D N -0.239 120.143 120.400 -0.030 0.000 2.889 439 D HA 0.061 4.690 4.640 -0.018 0.000 0.243 439 D C 0.056 176.320 176.300 -0.059 0.000 1.270 439 D CA -0.270 53.708 54.000 -0.037 0.000 0.838 439 D CB -0.360 40.431 40.800 -0.015 0.000 1.040 439 D HN 0.060 nan 8.370 nan 0.000 0.480 440 K N 0.031 120.358 120.400 -0.123 0.000 2.107 440 K HA 0.134 4.443 4.320 -0.018 0.000 0.251 440 K C 1.034 177.543 176.600 -0.152 0.000 1.012 440 K CA -0.419 55.759 56.287 -0.182 0.000 0.920 440 K CB 0.718 32.958 32.500 -0.434 0.000 1.033 440 K HN -0.030 nan 8.250 nan 0.000 0.478 441 Q N -0.203 119.558 119.800 -0.066 0.000 2.432 441 Q HA -0.035 4.295 4.340 -0.018 0.000 0.205 441 Q C -0.006 176.037 176.000 0.072 0.000 0.945 441 Q CA 0.949 56.765 55.803 0.022 0.000 0.924 441 Q CB -0.572 28.213 28.738 0.079 0.000 1.016 441 Q HN 0.553 nan 8.270 nan 0.000 0.503 442 Y N -1.902 118.420 120.300 0.037 0.000 2.602 442 Y HA 0.578 5.119 4.550 -0.014 0.000 0.330 442 Y C -0.250 175.666 175.900 0.027 0.000 1.114 442 Y CA -2.283 55.822 58.100 0.008 0.000 1.182 442 Y CB 0.585 39.037 38.460 -0.013 0.000 1.305 442 Y HN -0.223 nan 8.280 nan 0.000 0.502 443 D N 1.345 121.873 120.400 0.213 0.000 2.389 443 D HA -0.001 4.628 4.640 -0.018 0.000 0.263 443 D C 1.100 177.554 176.300 0.256 0.000 1.255 443 D CA 0.180 54.302 54.000 0.203 0.000 0.914 443 D CB 1.235 42.222 40.800 0.312 0.000 1.116 443 D HN 0.673 nan 8.370 nan 0.000 0.502 444 V N 2.003 121.946 119.914 0.049 0.000 3.380 444 V HA -0.102 4.007 4.120 -0.018 0.000 0.268 444 V C 1.917 178.095 176.094 0.140 0.000 1.168 444 V CA 1.206 63.536 62.300 0.049 0.000 1.156 444 V CB -0.886 30.912 31.823 -0.040 0.000 0.785 444 V HN 0.527 nan 8.190 nan 0.000 0.487 445 S N -0.494 115.259 115.700 0.088 0.000 2.500 445 S HA -0.126 4.333 4.470 -0.018 0.000 0.239 445 S C 1.561 176.116 174.600 -0.074 0.000 0.989 445 S CA 1.137 59.320 58.200 -0.029 0.000 0.951 445 S CB -0.935 62.185 63.200 -0.134 0.000 0.759 445 S HN 0.683 nan 8.310 nan 0.000 0.523 446 Y N 1.482 121.862 120.300 0.133 0.000 2.490 446 Y HA 0.304 4.850 4.550 -0.005 0.000 0.281 446 Y C 0.017 176.093 175.900 0.293 0.000 1.174 446 Y CA -0.448 57.747 58.100 0.158 0.000 1.295 446 Y CB 0.024 38.482 38.460 -0.004 0.000 1.062 446 Y HN 0.225 nan 8.280 nan 0.000 0.522 447 D N -0.468 120.188 120.400 0.427 0.000 2.380 447 D HA 0.137 4.767 4.640 -0.018 0.000 0.230 447 D C 0.666 177.169 176.300 0.340 0.000 1.154 447 D CA 0.158 54.423 54.000 0.442 0.000 0.859 447 D CB 1.494 42.588 40.800 0.490 0.000 1.045 447 D HN 0.066 nan 8.370 nan 0.000 0.495 448 T N 0.460 115.213 114.554 0.332 0.000 3.040 448 T HA 0.097 4.436 4.350 -0.018 0.000 0.250 448 T C 1.940 176.789 174.700 0.250 0.000 1.058 448 T CA 0.039 62.279 62.100 0.233 0.000 0.988 448 T CB 0.525 69.521 68.868 0.212 0.000 0.993 448 T HN 0.476 nan 8.240 nan 0.000 0.519 449 G N 1.396 110.436 108.800 0.401 0.000 2.462 449 G HA2 -0.221 3.729 3.960 -0.018 0.000 0.220 449 G HA3 -0.221 3.729 3.960 -0.018 0.000 0.220 449 G C 1.272 176.339 174.900 0.279 0.000 1.121 449 G CA 0.687 46.056 45.100 0.448 0.000 0.758 449 G HN 0.365 nan 8.290 nan 0.000 0.559 450 D N 0.376 120.761 120.400 -0.024 0.000 2.363 450 D HA -0.018 4.611 4.640 -0.018 0.000 0.220 450 D C 2.426 178.657 176.300 -0.114 0.000 0.994 450 D CA 0.538 54.362 54.000 -0.293 0.000 0.890 450 D CB -0.022 40.241 40.800 -0.894 0.000 0.906 450 D HN 0.583 nan 8.370 nan 0.000 0.530 451 K N -0.698 119.697 120.400 -0.010 0.000 2.374 451 K HA 0.317 4.626 4.320 -0.018 0.000 0.196 451 K C 0.563 177.254 176.600 0.151 0.000 1.023 451 K CA -0.265 56.042 56.287 0.034 0.000 1.103 451 K CB 0.749 33.265 32.500 0.027 0.000 0.848 451 K HN -0.079 nan 8.250 nan 0.000 0.528 452 A N 1.353 124.292 122.820 0.197 0.000 2.264 452 A HA 0.359 4.668 4.320 -0.018 0.000 0.304 452 A C 0.672 178.403 177.584 0.244 0.000 1.100 452 A CA -0.705 51.532 52.037 0.334 0.000 0.839 452 A CB 0.537 19.724 19.000 0.312 0.000 1.121 452 A HN 0.263 nan 8.150 nan 0.000 0.496 453 I N -0.578 120.111 120.570 0.198 0.000 3.030 453 I HA 0.012 4.172 4.170 -0.018 0.000 0.270 453 I C 1.074 177.234 176.117 0.072 0.000 1.211 453 I CA 0.905 62.212 61.300 0.012 0.000 1.479 453 I CB -0.347 37.517 38.000 -0.226 0.000 1.105 453 I HN 0.687 nan 8.210 nan 0.000 0.447 454 Q N -0.950 118.939 119.800 0.149 0.000 2.382 454 Q HA 0.086 4.415 4.340 -0.018 0.000 0.229 454 Q C 0.813 176.939 176.000 0.209 0.000 1.006 454 Q CA 0.107 56.010 55.803 0.167 0.000 0.916 454 Q CB 1.820 30.675 28.738 0.195 0.000 1.235 454 Q HN 0.437 nan 8.270 nan 0.000 0.512 455 C N 0.724 120.158 119.300 0.222 0.000 4.828 455 C HA 0.368 4.818 4.460 -0.018 0.000 0.245 455 C C 1.098 176.353 174.990 0.441 0.000 1.813 455 C CA 0.533 59.733 59.018 0.303 0.000 1.498 455 C CB -0.520 27.370 27.740 0.251 0.000 1.809 455 C HN 0.948 nan 8.230 nan 0.000 0.642 456 G N 0.991 110.014 108.800 0.372 0.000 2.398 456 G HA2 0.461 4.411 3.960 -0.018 0.000 0.246 456 G HA3 0.461 4.411 3.960 -0.018 0.000 0.246 456 G C -0.489 174.483 174.900 0.121 0.000 1.289 456 G CA -0.041 45.194 45.100 0.225 0.000 0.869 456 G HN 0.874 nan 8.290 nan 0.000 0.543 457 R N 0.960 121.460 120.500 0.000 0.000 2.533 457 R HA 0.285 4.614 4.340 -0.018 0.000 0.288 457 R C -0.885 175.418 176.300 0.005 0.000 1.039 457 R CA -0.862 55.275 56.100 0.062 0.000 0.909 457 R CB 1.184 31.559 30.300 0.126 0.000 1.195 457 R HN 0.771 nan 8.270 nan 0.000 0.438 458 H N 2.250 121.305 119.070 -0.026 0.000 2.815 458 H HA 0.145 4.692 4.556 -0.015 0.000 0.350 458 H C -0.473 174.804 175.328 -0.085 0.000 1.080 458 H CA 0.324 56.337 56.048 -0.059 0.000 1.433 458 H CB 0.991 30.736 29.762 -0.029 0.000 1.432 458 H HN 0.263 nan 8.280 nan 0.000 0.592 459 V N 6.012 125.511 119.914 -0.691 0.000 2.397 459 V HA -0.013 4.096 4.120 -0.018 0.000 0.262 459 V C 0.294 176.157 176.094 -0.385 0.000 1.047 459 V CA 0.303 62.265 62.300 -0.564 0.000 1.003 459 V CB 0.502 31.816 31.823 -0.849 0.000 1.037 459 V HN 0.868 nan 8.190 nan 0.000 0.480 460 D N 3.111 123.409 120.400 -0.171 0.000 2.379 460 D HA 0.071 4.701 4.640 -0.018 0.000 0.208 460 D C 1.615 177.813 176.300 -0.171 0.000 1.065 460 D CA 0.113 54.074 54.000 -0.066 0.000 0.848 460 D CB 0.782 41.601 40.800 0.033 0.000 0.949 460 D HN 0.536 nan 8.370 nan 0.000 0.509 461 I N 0.123 120.527 120.570 -0.277 0.000 2.406 461 I HA -0.088 4.071 4.170 -0.018 0.000 0.249 461 I C 1.813 177.971 176.117 0.068 0.000 1.122 461 I CA 0.737 61.898 61.300 -0.232 0.000 1.431 461 I CB -0.186 37.669 38.000 -0.242 0.000 1.087 461 I HN -0.163 nan 8.210 nan 0.000 0.424 462 F N 2.518 122.424 119.950 -0.074 0.000 2.102 462 F HA -0.270 4.248 4.527 -0.015 0.000 0.298 462 F C 2.490 178.429 175.800 0.231 0.000 1.105 462 F CA 2.445 60.510 58.000 0.109 0.000 1.239 462 F CB -0.576 38.456 39.000 0.053 0.000 0.991 462 F HN 0.157 nan 8.300 nan 0.000 0.474 463 K N -0.749 119.744 120.400 0.154 0.000 2.063 463 K HA -0.266 4.043 4.320 -0.018 0.000 0.208 463 K C 2.148 178.849 176.600 0.168 0.000 1.048 463 K CA 1.950 58.301 56.287 0.107 0.000 0.928 463 K CB -1.338 31.250 32.500 0.148 0.000 0.713 463 K HN 0.346 nan 8.250 nan 0.000 0.442 464 F N 1.250 121.235 119.950 0.057 0.000 2.098 464 F HA -0.039 4.478 4.527 -0.017 0.000 0.294 464 F C 2.167 178.105 175.800 0.231 0.000 1.107 464 F CA 0.246 58.327 58.000 0.134 0.000 1.234 464 F CB -0.935 38.125 39.000 0.100 0.000 1.002 464 F HN 0.189 nan 8.300 nan 0.000 0.472 465 W N 0.800 122.026 121.300 -0.124 0.000 2.318 465 W HA -0.261 4.393 4.660 -0.011 0.000 0.313 465 W C 2.167 178.587 176.519 -0.164 0.000 1.221 465 W CA 2.245 59.464 57.345 -0.210 0.000 1.266 465 W CB -0.686 28.673 29.460 -0.168 0.000 1.150 465 W HN 0.129 nan 8.180 nan 0.000 0.496 466 L N 0.628 121.799 121.223 -0.087 0.000 2.046 466 L HA -0.205 4.124 4.340 -0.018 0.000 0.208 466 L C 2.486 179.229 176.870 -0.211 0.000 1.077 466 L CA 2.158 56.819 54.840 -0.298 0.000 0.747 466 L CB -0.821 40.972 42.059 -0.443 0.000 0.896 466 L HN 0.079 nan 8.230 nan 0.000 0.432 467 M N -2.663 116.910 119.600 -0.045 0.000 2.117 467 M HA -0.270 4.199 4.480 -0.018 0.000 0.262 467 M C 2.083 178.372 176.300 -0.019 0.000 1.065 467 M CA 1.693 56.998 55.300 0.009 0.000 1.114 467 M CB -0.585 32.138 32.600 0.206 0.000 1.361 467 M HN 0.453 nan 8.290 nan 0.000 0.408 468 W N 1.749 122.994 121.300 -0.093 0.000 2.358 468 W HA -0.153 4.498 4.660 -0.016 0.000 0.303 468 W C 2.078 178.413 176.519 -0.306 0.000 1.208 468 W CA 1.352 58.650 57.345 -0.078 0.000 1.274 468 W CB -0.378 28.968 29.460 -0.190 0.000 1.138 468 W HN 0.092 nan 8.180 nan 0.000 0.515 469 K N 0.074 120.318 120.400 -0.260 0.000 2.097 469 K HA -0.109 4.201 4.320 -0.018 0.000 0.206 469 K C 2.080 178.551 176.600 -0.215 0.000 1.049 469 K CA 1.601 57.661 56.287 -0.378 0.000 0.933 469 K CB -1.071 31.012 32.500 -0.696 0.000 0.717 469 K HN 0.138 nan 8.250 nan 0.000 0.442 470 A N 1.258 123.959 122.820 -0.198 0.000 2.016 470 A HA -0.086 4.224 4.320 -0.018 0.000 0.217 470 A C 1.918 179.397 177.584 -0.175 0.000 1.162 470 A CA 1.247 53.186 52.037 -0.163 0.000 0.662 470 A CB -0.026 18.884 19.000 -0.149 0.000 0.812 470 A HN 0.231 nan 8.150 nan 0.000 0.450 471 K N -1.777 118.481 120.400 -0.236 0.000 2.287 471 K HA 0.357 4.667 4.320 -0.018 0.000 0.199 471 K C 0.902 177.386 176.600 -0.193 0.000 1.061 471 K CA 0.429 56.526 56.287 -0.316 0.000 0.976 471 K CB 0.147 32.227 32.500 -0.701 0.000 0.898 471 K HN 0.586 nan 8.250 nan 0.000 0.492 472 G N 0.927 109.690 108.800 -0.060 0.000 2.819 472 G HA2 -0.261 3.688 3.960 -0.018 0.000 0.682 472 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.682 472 G C 0.555 175.548 174.900 0.154 0.000 1.481 472 G CA -0.128 45.044 45.100 0.119 0.000 0.904 472 G HN 0.095 nan 8.290 nan 0.000 0.563 473 T N 0.234 115.002 114.554 0.357 0.000 2.737 473 T HA -0.145 4.194 4.350 -0.018 0.000 0.269 473 T C 2.650 177.450 174.700 0.167 0.000 1.040 473 T CA 2.072 64.368 62.100 0.325 0.000 1.142 473 T CB -0.231 68.868 68.868 0.385 0.000 0.861 473 T HN 0.745 nan 8.240 nan 0.000 0.456 474 V N 1.363 121.338 119.914 0.100 0.000 2.407 474 V HA -0.107 4.002 4.120 -0.018 0.000 0.248 474 V C 2.839 178.934 176.094 0.003 0.000 1.055 474 V CA 1.865 64.194 62.300 0.048 0.000 1.049 474 V CB -1.377 30.463 31.823 0.028 0.000 0.662 474 V HN 0.600 nan 8.190 nan 0.000 0.455 475 G N -0.589 108.171 108.800 -0.067 0.000 2.459 475 G HA2 -0.254 3.696 3.960 -0.018 0.000 0.217 475 G HA3 -0.254 3.696 3.960 -0.018 0.000 0.217 475 G C 1.534 176.333 174.900 -0.169 0.000 1.183 475 G CA 0.929 45.927 45.100 -0.171 0.000 0.776 475 G HN 0.475 nan 8.290 nan 0.000 0.552 476 F N 0.874 120.771 119.950 -0.087 0.000 2.134 476 F HA -0.030 4.486 4.527 -0.019 0.000 0.299 476 F C 2.645 178.409 175.800 -0.059 0.000 1.097 476 F CA 1.500 59.441 58.000 -0.098 0.000 1.264 476 F CB -0.088 38.800 39.000 -0.187 0.000 1.001 476 F HN 0.231 nan 8.300 nan 0.000 0.479 477 E N 0.831 121.118 120.200 0.144 0.000 2.038 477 E HA -0.265 4.075 4.350 -0.018 0.000 0.195 477 E C 1.746 178.380 176.600 0.056 0.000 1.000 477 E CA 1.907 58.358 56.400 0.084 0.000 0.803 477 E CB -0.307 29.435 29.700 0.070 0.000 0.750 477 E HN 0.523 nan 8.360 nan 0.000 0.448 478 N N -0.063 118.658 118.700 0.035 0.000 2.166 478 N HA -0.208 4.521 4.740 -0.018 0.000 0.186 478 N C 2.055 177.578 175.510 0.022 0.000 1.019 478 N CA 1.058 54.120 53.050 0.020 0.000 0.856 478 N CB -0.102 38.384 38.487 -0.001 0.000 0.993 478 N HN 0.237 nan 8.380 nan 0.000 0.426 479 Q N 0.746 120.561 119.800 0.024 0.000 2.050 479 Q HA -0.140 4.190 4.340 -0.018 0.000 0.202 479 Q C 1.858 177.886 176.000 0.045 0.000 0.980 479 Q CA 1.176 57.001 55.803 0.037 0.000 0.840 479 Q CB 0.155 28.921 28.738 0.045 0.000 0.898 479 Q HN 0.292 nan 8.270 nan 0.000 0.424 480 I N 1.386 121.983 120.570 0.044 0.000 2.226 480 I HA -0.256 3.904 4.170 -0.018 0.000 0.245 480 I C 1.815 177.904 176.117 -0.046 0.000 1.100 480 I CA 1.483 62.776 61.300 -0.011 0.000 1.374 480 I CB -1.654 36.321 38.000 -0.040 0.000 1.057 480 I HN 0.356 nan 8.210 nan 0.000 0.413 481 N N 1.187 119.891 118.700 0.007 0.000 2.104 481 N HA -0.244 4.485 4.740 -0.018 0.000 0.190 481 N C 1.694 177.226 175.510 0.036 0.000 1.024 481 N CA 1.494 54.573 53.050 0.048 0.000 0.853 481 N CB -0.054 38.484 38.487 0.087 0.000 1.008 481 N HN 0.483 nan 8.380 nan 0.000 0.424 482 K N 0.563 120.981 120.400 0.030 0.000 2.103 482 K HA 0.058 4.368 4.320 -0.018 0.000 0.204 482 K C 1.871 178.494 176.600 0.038 0.000 1.052 482 K CA 1.029 57.335 56.287 0.032 0.000 0.945 482 K CB -0.702 31.814 32.500 0.026 0.000 0.722 482 K HN 0.124 nan 8.250 nan 0.000 0.443 483 C N 0.994 120.318 119.300 0.039 0.000 2.413 483 C HA 0.027 4.476 4.460 -0.018 0.000 0.276 483 C C 2.498 177.515 174.990 0.044 0.000 1.248 483 C CA 0.536 59.592 59.018 0.065 0.000 1.742 483 C CB -1.019 26.768 27.740 0.079 0.000 2.017 483 C HN 0.470 nan 8.230 nan 0.000 0.481 484 L N 0.246 121.450 121.223 -0.033 0.000 2.156 484 L HA -0.107 4.223 4.340 -0.018 0.000 0.208 484 L C 2.632 179.520 176.870 0.030 0.000 1.095 484 L CA 1.320 56.117 54.840 -0.072 0.000 0.770 484 L CB -0.615 41.235 42.059 -0.350 0.000 0.914 484 L HN 0.422 nan 8.230 nan 0.000 0.439 485 E N 0.730 120.964 120.200 0.056 0.000 2.051 485 E HA -0.236 4.103 4.350 -0.018 0.000 0.192 485 E C 2.118 178.780 176.600 0.103 0.000 0.991 485 E CA 1.496 57.947 56.400 0.085 0.000 0.799 485 E CB -0.022 29.718 29.700 0.066 0.000 0.748 485 E HN 0.530 nan 8.360 nan 0.000 0.449 486 L N -1.765 119.510 121.223 0.086 0.000 2.478 486 L HA 0.266 4.595 4.340 -0.018 0.000 0.223 486 L C 2.090 179.054 176.870 0.156 0.000 1.140 486 L CA 1.249 56.155 54.840 0.111 0.000 0.842 486 L CB -0.152 41.933 42.059 0.043 0.000 0.953 486 L HN -0.033 nan 8.230 nan 0.000 0.452 487 A N 0.429 123.322 122.820 0.121 0.000 1.929 487 A HA -0.105 4.205 4.320 -0.018 0.000 0.216 487 A C 2.218 179.877 177.584 0.124 0.000 1.176 487 A CA 1.411 53.515 52.037 0.112 0.000 0.628 487 A CB -0.450 18.614 19.000 0.108 0.000 0.816 487 A HN 0.566 nan 8.150 nan 0.000 0.444 488 E N -1.478 118.801 120.200 0.132 0.000 2.077 488 E HA -0.213 4.126 4.350 -0.018 0.000 0.193 488 E C 1.823 178.518 176.600 0.157 0.000 0.989 488 E CA 1.456 57.947 56.400 0.151 0.000 0.800 488 E CB -0.346 29.434 29.700 0.134 0.000 0.746 488 E HN 0.793 nan 8.360 nan 0.000 0.452 489 Y N 1.508 121.828 120.300 0.034 0.000 2.128 489 Y HA -0.253 4.287 4.550 -0.018 0.000 0.284 489 Y C 2.113 177.988 175.900 -0.042 0.000 1.154 489 Y CA 1.442 59.541 58.100 -0.002 0.000 1.149 489 Y CB -0.176 38.282 38.460 -0.004 0.000 0.976 489 Y HN 0.015 nan 8.280 nan 0.000 0.505 490 L N -0.707 120.523 121.223 0.012 0.000 1.994 490 L HA -0.273 4.056 4.340 -0.018 0.000 0.208 490 L C 2.428 179.164 176.870 -0.225 0.000 1.071 490 L CA 2.146 56.895 54.840 -0.152 0.000 0.745 490 L CB -0.754 41.264 42.059 -0.068 0.000 0.892 490 L HN 0.470 nan 8.230 nan 0.000 0.431 491 Y N 0.429 120.605 120.300 -0.206 0.000 2.114 491 Y HA -0.354 4.185 4.550 -0.018 0.000 0.282 491 Y C 2.450 178.212 175.900 -0.230 0.000 1.165 491 Y CA 2.053 60.028 58.100 -0.207 0.000 1.148 491 Y CB -0.262 38.123 38.460 -0.125 0.000 0.972 491 Y HN 0.287 nan 8.280 nan 0.000 0.504 492 A N 0.281 122.924 122.820 -0.295 0.000 1.972 492 A HA -0.163 4.146 4.320 -0.018 0.000 0.219 492 A C 2.165 179.508 177.584 -0.402 0.000 1.169 492 A CA 1.598 53.416 52.037 -0.364 0.000 0.635 492 A CB -0.478 18.401 19.000 -0.202 0.000 0.810 492 A HN 0.360 nan 8.150 nan 0.000 0.446 493 K N -0.084 120.036 120.400 -0.468 0.000 2.097 493 K HA -0.044 4.265 4.320 -0.018 0.000 0.205 493 K C 1.685 178.058 176.600 -0.378 0.000 1.050 493 K CA 1.658 57.673 56.287 -0.454 0.000 0.938 493 K CB -0.298 31.862 32.500 -0.567 0.000 0.718 493 K HN 0.827 nan 8.250 nan 0.000 0.442 494 I N -3.358 116.935 120.570 -0.463 0.000 4.070 494 I HA 0.119 4.279 4.170 -0.018 0.000 0.328 494 I C 1.951 177.883 176.117 -0.308 0.000 1.298 494 I CA -0.032 60.998 61.300 -0.449 0.000 1.173 494 I CB 0.129 37.580 38.000 -0.915 0.000 1.051 494 I HN -0.176 nan 8.210 nan 0.000 0.409 495 K N 2.367 122.509 120.400 -0.430 0.000 2.059 495 K HA -0.169 4.141 4.320 -0.018 0.000 0.212 495 K C 0.291 176.753 176.600 -0.230 0.000 1.050 495 K CA 2.380 58.393 56.287 -0.457 0.000 0.927 495 K CB -0.151 31.946 32.500 -0.671 0.000 0.714 495 K HN 0.525 nan 8.250 nan 0.000 0.447 496 N N 0.167 118.764 118.700 -0.172 0.000 2.598 496 N HA 0.134 4.864 4.740 -0.018 0.000 0.309 496 N C -1.297 174.184 175.510 -0.048 0.000 1.645 496 N CA -0.274 52.718 53.050 -0.096 0.000 0.936 496 N CB 1.038 39.466 38.487 -0.099 0.000 1.323 496 N HN -0.021 nan 8.380 nan 0.000 0.497 497 R N 0.139 120.639 120.500 -0.000 0.000 2.589 497 R HA 0.351 4.681 4.340 -0.018 0.000 0.293 497 R C 1.081 177.396 176.300 0.026 0.000 0.963 497 R CA -0.264 55.864 56.100 0.046 0.000 0.905 497 R CB 1.020 31.423 30.300 0.172 0.000 1.144 497 R HN 0.321 nan 8.270 nan 0.000 0.459 498 E N 1.991 122.173 120.200 -0.030 0.000 2.204 498 E HA -0.180 4.159 4.350 -0.018 0.000 0.194 498 E C 1.287 177.786 176.600 -0.167 0.000 0.989 498 E CA 1.557 57.911 56.400 -0.077 0.000 0.824 498 E CB -0.322 29.331 29.700 -0.079 0.000 0.756 498 E HN 0.704 nan 8.360 nan 0.000 0.477 499 E N -1.273 118.768 120.200 -0.264 0.000 2.274 499 E HA 0.157 4.496 4.350 -0.018 0.000 0.194 499 E C -0.264 175.867 176.600 -0.782 0.000 0.996 499 E CA 0.407 56.435 56.400 -0.620 0.000 0.840 499 E CB -0.053 29.210 29.700 -0.729 0.000 0.772 499 E HN 0.638 nan 8.360 nan 0.000 0.491 500 F N -0.181 119.756 119.950 -0.021 0.000 2.546 500 F HA 0.433 4.949 4.527 -0.017 0.000 0.320 500 F C 0.048 175.910 175.800 0.104 0.000 1.076 500 F CA -1.110 56.943 58.000 0.088 0.000 0.928 500 F CB 1.835 40.852 39.000 0.029 0.000 1.189 500 F HN -0.309 nan 8.300 nan 0.000 0.465 501 E N 2.563 123.031 120.200 0.447 0.000 2.246 501 E HA 0.383 4.723 4.350 -0.018 0.000 0.266 501 E C -1.177 175.675 176.600 0.419 0.000 0.880 501 E CA -1.007 55.621 56.400 0.381 0.000 0.762 501 E CB 1.167 31.105 29.700 0.398 0.000 1.180 501 E HN 0.419 nan 8.360 nan 0.000 0.416 502 M N 3.635 123.368 119.600 0.221 0.000 2.228 502 M HA 0.065 4.535 4.480 -0.018 0.000 0.351 502 M C 1.033 177.338 176.300 0.007 0.000 1.233 502 M CA 0.079 55.416 55.300 0.061 0.000 1.129 502 M CB 0.966 33.541 32.600 -0.041 0.000 1.604 502 M HN 0.479 nan 8.290 nan 0.000 0.457 503 V N 3.414 123.144 119.914 -0.305 0.000 2.427 503 V HA -0.115 3.994 4.120 -0.018 0.000 0.248 503 V C 0.434 176.493 176.094 -0.059 0.000 1.051 503 V CA 1.487 63.484 62.300 -0.505 0.000 1.048 503 V CB -0.656 30.513 31.823 -1.089 0.000 0.666 503 V HN 0.809 nan 8.190 nan 0.000 0.456 504 F N -1.655 118.145 119.950 -0.250 0.000 2.626 504 F HA 0.650 5.166 4.527 -0.018 0.000 0.311 504 F C -0.842 174.919 175.800 -0.066 0.000 1.088 504 F CA -2.020 55.895 58.000 -0.141 0.000 0.949 504 F CB 0.971 39.820 39.000 -0.251 0.000 1.322 504 F HN -0.228 nan 8.300 nan 0.000 0.461 505 N N 0.998 119.751 118.700 0.089 0.000 2.406 505 N HA 0.599 5.328 4.740 -0.018 0.000 0.251 505 N C -0.382 175.173 175.510 0.075 0.000 1.069 505 N CA 0.579 53.646 53.050 0.027 0.000 0.947 505 N CB 0.820 39.354 38.487 0.079 0.000 1.111 505 N HN 1.235 nan 8.380 nan 0.000 0.497 506 G N 0.568 109.332 108.800 -0.060 0.000 2.352 506 G HA2 0.009 3.959 3.960 -0.018 0.000 0.303 506 G HA3 0.009 3.959 3.960 -0.018 0.000 0.303 506 G C -1.591 173.182 174.900 -0.212 0.000 1.593 506 G CA -0.839 44.260 45.100 -0.003 0.000 0.963 506 G HN 0.317 nan 8.290 nan 0.000 0.685 507 E N 0.887 120.987 120.200 -0.168 0.000 2.316 507 E HA 0.471 4.810 4.350 -0.018 0.000 0.275 507 E C -1.987 174.436 176.600 -0.294 0.000 1.029 507 E CA -0.876 55.273 56.400 -0.419 0.000 0.871 507 E CB 1.157 30.757 29.700 -0.167 0.000 1.022 507 E HN 0.550 nan 8.360 nan 0.000 0.418 508 P HA 0.038 nan 4.420 nan 0.000 0.264 508 P C 0.242 177.556 177.300 0.023 0.000 1.193 508 P CA 0.314 63.349 63.100 -0.107 0.000 0.763 508 P CB 0.461 32.069 31.700 -0.152 0.000 0.810 509 E N 0.500 120.796 120.200 0.161 0.000 2.318 509 E HA -0.075 4.264 4.350 -0.018 0.000 0.193 509 E C 0.830 177.553 176.600 0.204 0.000 0.998 509 E CA 0.617 57.127 56.400 0.184 0.000 0.859 509 E CB 0.102 30.003 29.700 0.335 0.000 0.812 509 E HN 0.573 nan 8.360 nan 0.000 0.492 510 H N -0.438 118.738 119.070 0.176 0.000 3.779 510 H HA 0.163 4.708 4.556 -0.018 0.000 0.320 510 H C 1.096 176.466 175.328 0.070 0.000 1.666 510 H CA 0.707 56.812 56.048 0.095 0.000 1.439 510 H CB 1.091 30.922 29.762 0.113 0.000 1.281 510 H HN -0.040 nan 8.280 nan 0.000 0.809 511 T N -1.587 113.290 114.554 0.540 0.000 3.107 511 T HA 0.091 4.431 4.350 -0.018 0.000 0.249 511 T C -0.051 174.837 174.700 0.312 0.000 1.096 511 T CA -0.414 61.896 62.100 0.349 0.000 1.012 511 T CB -0.520 68.566 68.868 0.364 0.000 0.977 511 T HN 0.250 nan 8.240 nan 0.000 0.527 512 N N 1.686 120.596 118.700 0.350 0.000 2.468 512 N HA 0.392 5.121 4.740 -0.018 0.000 0.265 512 N C -1.154 174.482 175.510 0.211 0.000 1.199 512 N CA -0.146 53.066 53.050 0.269 0.000 0.928 512 N CB 1.133 39.791 38.487 0.285 0.000 1.059 512 N HN 0.132 nan 8.380 nan 0.000 0.467 513 V N 2.535 122.570 119.914 0.202 0.000 2.409 513 V HA 0.274 4.383 4.120 -0.018 0.000 0.290 513 V C -0.528 175.752 176.094 0.310 0.000 1.017 513 V CA -0.808 61.616 62.300 0.207 0.000 0.841 513 V CB 1.047 32.982 31.823 0.187 0.000 1.003 513 V HN 0.743 nan 8.190 nan 0.000 0.426 514 C N 6.913 126.331 119.300 0.196 0.000 2.255 514 C HA 0.860 5.309 4.460 -0.018 0.000 0.326 514 C C -0.167 174.839 174.990 0.027 0.000 1.258 514 C CA -0.822 58.260 59.018 0.106 0.000 1.676 514 C CB -0.932 26.820 27.740 0.019 0.000 2.314 514 C HN 0.833 nan 8.230 nan 0.000 0.509 515 F N 0.193 120.117 119.950 -0.042 0.000 2.668 515 F HA 0.741 5.258 4.527 -0.018 0.000 0.309 515 F C -1.249 174.637 175.800 0.142 0.000 1.117 515 F CA -1.500 56.491 58.000 -0.015 0.000 0.951 515 F CB 0.835 39.895 39.000 0.100 0.000 1.323 515 F HN 0.449 nan 8.300 nan 0.000 0.451 516 W N 1.888 123.473 121.300 0.476 0.000 2.512 516 W HA 0.354 5.003 4.660 -0.017 0.000 0.335 516 W C -1.105 175.818 176.519 0.673 0.000 1.088 516 W CA -1.078 56.531 57.345 0.440 0.000 1.236 516 W CB 1.589 31.198 29.460 0.249 0.000 1.307 516 W HN 0.699 nan 8.180 nan 0.000 0.567 517 Y N 4.010 124.779 120.300 0.782 0.000 2.350 517 Y HA 0.333 4.873 4.550 -0.018 0.000 0.340 517 Y C -0.138 175.909 175.900 0.245 0.000 1.006 517 Y CA -0.319 58.060 58.100 0.467 0.000 1.166 517 Y CB 0.435 39.153 38.460 0.431 0.000 1.168 517 Y HN 0.095 nan 8.280 nan 0.000 0.502 518 I N 9.749 130.001 120.570 -0.530 0.000 2.307 518 I HA 0.264 4.424 4.170 -0.018 0.000 0.289 518 I C -2.353 173.356 176.117 -0.679 0.000 1.021 518 I CA -2.425 58.627 61.300 -0.413 0.000 1.224 518 I CB 0.851 38.709 38.000 -0.238 0.000 1.376 518 I HN 0.506 nan 8.210 nan 0.000 0.470 519 P HA 0.090 nan 4.420 nan 0.000 0.274 519 P C 0.550 177.760 177.300 -0.150 0.000 1.231 519 P CA -0.239 62.753 63.100 -0.179 0.000 0.790 519 P CB 1.208 32.941 31.700 0.055 0.000 0.951 520 Q N 2.311 122.052 119.800 -0.098 0.000 2.142 520 Q HA -0.241 4.088 4.340 -0.018 0.000 0.213 520 Q C 1.874 177.834 176.000 -0.067 0.000 1.004 520 Q CA 2.908 58.664 55.803 -0.079 0.000 0.883 520 Q CB -1.246 27.467 28.738 -0.042 0.000 0.939 520 Q HN 0.459 nan 8.270 nan 0.000 0.413 521 S N -0.470 115.202 115.700 -0.048 0.000 2.420 521 S HA -0.126 4.334 4.470 -0.018 0.000 0.237 521 S C 1.360 175.927 174.600 -0.055 0.000 1.023 521 S CA 1.305 59.480 58.200 -0.040 0.000 0.991 521 S CB -0.135 63.050 63.200 -0.025 0.000 0.792 521 S HN 0.423 nan 8.310 nan 0.000 0.488 522 L N 0.587 121.764 121.223 -0.075 0.000 2.741 522 L HA 0.255 4.584 4.340 -0.018 0.000 0.237 522 L C 0.098 176.908 176.870 -0.100 0.000 1.178 522 L CA -0.087 54.699 54.840 -0.089 0.000 0.973 522 L CB 0.094 42.090 42.059 -0.104 0.000 1.255 522 L HN -0.007 nan 8.230 nan 0.000 0.498 523 R N 0.862 121.307 120.500 -0.093 0.000 2.215 523 R HA 0.615 4.944 4.340 -0.018 0.000 0.336 523 R C -0.036 176.225 176.300 -0.065 0.000 0.996 523 R CA -0.287 55.761 56.100 -0.087 0.000 0.847 523 R CB 1.232 31.474 30.300 -0.097 0.000 1.127 523 R HN 0.101 nan 8.270 nan 0.000 0.465 524 G N 1.105 109.870 108.800 -0.058 0.000 1.885 524 G HA2 0.433 4.382 3.960 -0.018 0.000 0.309 524 G HA3 0.433 4.382 3.960 -0.018 0.000 0.309 524 G C -0.561 174.308 174.900 -0.051 0.000 1.751 524 G CA -0.074 44.988 45.100 -0.064 0.000 0.949 524 G HN 0.514 nan 8.290 nan 0.000 0.564 525 V N 2.063 121.946 119.914 -0.052 0.000 4.197 525 V HA 0.741 4.851 4.120 -0.018 0.000 0.176 525 V C -1.625 174.435 176.094 -0.056 0.000 1.208 525 V CA 0.261 62.522 62.300 -0.066 0.000 1.306 525 V CB -0.762 31.009 31.823 -0.086 0.000 1.585 525 V HN 0.605 nan 8.190 nan 0.000 0.552 526 P HA 0.518 nan 4.420 nan 0.000 0.283 526 P C -1.535 175.730 177.300 -0.059 0.000 1.271 526 P CA -0.329 62.741 63.100 -0.049 0.000 0.841 526 P CB 0.789 32.469 31.700 -0.034 0.000 1.122 527 D N 0.307 120.671 120.400 -0.060 0.000 2.401 527 D HA 0.339 4.969 4.640 -0.018 0.000 0.254 527 D C -0.560 175.713 176.300 -0.046 0.000 1.192 527 D CA 0.489 54.448 54.000 -0.069 0.000 0.885 527 D CB 0.028 40.790 40.800 -0.062 0.000 1.147 527 D HN 0.432 nan 8.370 nan 0.000 0.478 528 S N 2.712 118.381 115.700 -0.051 0.000 2.596 528 S HA 0.525 4.984 4.470 -0.018 0.000 0.270 528 S C -2.274 172.304 174.600 -0.036 0.000 1.155 528 S CA -1.017 57.162 58.200 -0.035 0.000 0.827 528 S CB 2.038 65.218 63.200 -0.032 0.000 1.130 528 S HN 0.214 nan 8.310 nan 0.000 0.467 529 P HA -0.050 nan 4.420 nan 0.000 0.219 529 P C 1.746 179.027 177.300 -0.032 0.000 1.146 529 P CA 2.182 65.266 63.100 -0.028 0.000 0.808 529 P CB -0.351 31.336 31.700 -0.021 0.000 0.779 530 Q N 1.150 120.932 119.800 -0.030 0.000 2.079 530 Q HA -0.165 4.164 4.340 -0.018 0.000 0.200 530 Q C 2.307 178.286 176.000 -0.035 0.000 0.974 530 Q CA 2.096 57.882 55.803 -0.029 0.000 0.840 530 Q CB -1.385 27.338 28.738 -0.025 0.000 0.898 530 Q HN 0.351 nan 8.270 nan 0.000 0.430 531 R N -0.269 120.203 120.500 -0.047 0.000 2.092 531 R HA -0.037 4.292 4.340 -0.018 0.000 0.231 531 R C 2.417 178.675 176.300 -0.071 0.000 1.119 531 R CA 1.363 57.425 56.100 -0.063 0.000 0.970 531 R CB -0.226 30.025 30.300 -0.082 0.000 0.864 531 R HN 0.483 nan 8.270 nan 0.000 0.440 532 R N 0.061 120.520 120.500 -0.067 0.000 2.120 532 R HA -0.124 4.205 4.340 -0.018 0.000 0.234 532 R C 2.645 178.937 176.300 -0.012 0.000 1.123 532 R CA 1.767 57.836 56.100 -0.053 0.000 0.975 532 R CB -0.390 29.887 30.300 -0.039 0.000 0.866 532 R HN 0.581 nan 8.270 nan 0.000 0.446 533 E N 1.604 121.790 120.200 -0.023 0.000 2.153 533 E HA -0.214 4.125 4.350 -0.018 0.000 0.194 533 E C 1.816 178.437 176.600 0.035 0.000 0.988 533 E CA 1.566 57.963 56.400 -0.005 0.000 0.811 533 E CB -0.219 29.469 29.700 -0.019 0.000 0.746 533 E HN 0.287 nan 8.360 nan 0.000 0.466 534 K N -0.699 119.707 120.400 0.009 0.000 2.044 534 K HA 0.156 4.466 4.320 -0.018 0.000 0.204 534 K C 2.071 178.680 176.600 0.015 0.000 1.049 534 K CA 0.831 57.123 56.287 0.008 0.000 0.945 534 K CB -0.194 32.297 32.500 -0.014 0.000 0.724 534 K HN 0.295 nan 8.250 nan 0.000 0.440 535 L N 0.552 121.771 121.223 -0.006 0.000 2.131 535 L HA -0.147 4.182 4.340 -0.018 0.000 0.210 535 L C 1.947 178.852 176.870 0.059 0.000 1.092 535 L CA 1.876 56.704 54.840 -0.020 0.000 0.759 535 L CB -0.656 41.312 42.059 -0.152 0.000 0.903 535 L HN 0.305 nan 8.230 nan 0.000 0.435 536 H N 0.061 119.125 119.070 -0.010 0.000 2.426 536 H HA -0.173 4.372 4.556 -0.018 0.000 0.298 536 H C 1.927 177.227 175.328 -0.047 0.000 1.107 536 H CA 2.081 58.133 56.048 0.007 0.000 1.298 536 H CB 0.119 29.889 29.762 0.013 0.000 1.377 536 H HN 0.384 nan 8.280 nan 0.000 0.519 537 K N -0.731 119.664 120.400 -0.009 0.000 2.418 537 K HA 0.018 4.328 4.320 -0.018 0.000 0.195 537 K C 1.998 178.525 176.600 -0.122 0.000 1.035 537 K CA 0.666 56.904 56.287 -0.082 0.000 1.003 537 K CB 0.612 33.104 32.500 -0.013 0.000 0.793 537 K HN 0.099 nan 8.250 nan 0.000 0.494 538 V N 1.721 121.587 119.914 -0.081 0.000 2.229 538 V HA -0.260 3.849 4.120 -0.018 0.000 0.243 538 V C 2.439 178.458 176.094 -0.126 0.000 1.042 538 V CA 2.193 64.477 62.300 -0.028 0.000 1.000 538 V CB -0.789 31.091 31.823 0.096 0.000 0.637 538 V HN 0.332 nan 8.190 nan 0.000 0.446 539 A N 1.218 123.850 122.820 -0.314 0.000 1.892 539 A HA -0.147 4.162 4.320 -0.018 0.000 0.218 539 A C 0.761 177.869 177.584 -0.793 0.000 1.188 539 A CA 2.328 53.944 52.037 -0.702 0.000 0.631 539 A CB -2.090 16.238 19.000 -1.121 0.000 0.822 539 A HN 0.591 nan 8.150 nan 0.000 0.447 540 P HA -0.174 nan 4.420 nan 0.000 0.218 540 P C 1.297 178.389 177.300 -0.346 0.000 1.148 540 P CA 1.814 64.372 63.100 -0.903 0.000 0.822 540 P CB -0.054 31.259 31.700 -0.646 0.000 0.784 541 K N 0.529 120.792 120.400 -0.229 0.000 2.025 541 K HA -0.065 4.245 4.320 -0.018 0.000 0.207 541 K C 2.221 178.787 176.600 -0.056 0.000 1.049 541 K CA 1.181 57.408 56.287 -0.101 0.000 0.933 541 K CB -1.026 31.438 32.500 -0.060 0.000 0.714 541 K HN 0.008 nan 8.250 nan 0.000 0.438 542 I N 0.754 121.313 120.570 -0.017 0.000 2.226 542 I HA -0.261 3.899 4.170 -0.018 0.000 0.245 542 I C 2.267 178.420 176.117 0.060 0.000 1.100 542 I CA 1.214 62.546 61.300 0.052 0.000 1.374 542 I CB -0.306 37.815 38.000 0.202 0.000 1.057 542 I HN 0.184 nan 8.210 nan 0.000 0.413 543 K N 1.811 122.254 120.400 0.073 0.000 2.057 543 K HA -0.127 4.182 4.320 -0.018 0.000 0.207 543 K C 2.042 178.629 176.600 -0.021 0.000 1.049 543 K CA 1.803 58.142 56.287 0.086 0.000 0.931 543 K CB -0.466 32.136 32.500 0.170 0.000 0.714 543 K HN 0.270 nan 8.250 nan 0.000 0.440 544 A N 0.580 123.362 122.820 -0.064 0.000 1.902 544 A HA -0.097 4.213 4.320 -0.018 0.000 0.217 544 A C 2.216 179.751 177.584 -0.082 0.000 1.181 544 A CA 1.691 53.663 52.037 -0.108 0.000 0.623 544 A CB -0.663 18.296 19.000 -0.069 0.000 0.818 544 A HN 0.329 nan 8.150 nan 0.000 0.443 545 L N -1.474 119.726 121.223 -0.039 0.000 2.109 545 L HA -0.133 4.197 4.340 -0.018 0.000 0.207 545 L C 2.816 179.676 176.870 -0.017 0.000 1.086 545 L CA 1.096 55.924 54.840 -0.020 0.000 0.760 545 L CB -0.476 41.573 42.059 -0.017 0.000 0.910 545 L HN 0.390 nan 8.230 nan 0.000 0.437 546 M N -0.821 118.769 119.600 -0.016 0.000 2.080 546 M HA -0.263 4.207 4.480 -0.018 0.000 0.260 546 M C 2.400 178.693 176.300 -0.012 0.000 1.068 546 M CA 2.033 57.334 55.300 0.001 0.000 1.109 546 M CB -0.269 32.344 32.600 0.021 0.000 1.342 546 M HN 0.242 nan 8.290 nan 0.000 0.405 547 M N -0.970 118.587 119.600 -0.072 0.000 2.229 547 M HA -0.164 4.305 4.480 -0.018 0.000 0.264 547 M C 2.069 178.346 176.300 -0.039 0.000 1.063 547 M CA 1.349 56.576 55.300 -0.120 0.000 1.114 547 M CB -0.312 32.056 32.600 -0.387 0.000 1.387 547 M HN 0.137 nan 8.290 nan 0.000 0.420 548 E N 0.292 120.476 120.200 -0.027 0.000 2.072 548 E HA -0.129 4.210 4.350 -0.018 0.000 0.191 548 E C 2.186 178.812 176.600 0.044 0.000 0.985 548 E CA 1.569 57.997 56.400 0.048 0.000 0.801 548 E CB -0.500 29.229 29.700 0.049 0.000 0.750 548 E HN 0.780 nan 8.360 nan 0.000 0.452 549 S N -1.137 114.582 115.700 0.032 0.000 2.436 549 S HA 0.156 4.615 4.470 -0.018 0.000 0.228 549 S C 2.025 176.648 174.600 0.039 0.000 1.014 549 S CA 0.828 59.053 58.200 0.041 0.000 0.950 549 S CB 0.031 63.259 63.200 0.048 0.000 0.784 549 S HN 0.809 nan 8.310 nan 0.000 0.504 550 G N 1.204 110.021 108.800 0.029 0.000 2.153 550 G HA2 -0.341 3.608 3.960 -0.018 0.000 0.252 550 G HA3 -0.341 3.608 3.960 -0.018 0.000 0.252 550 G C 0.828 175.720 174.900 -0.013 0.000 0.994 550 G CA 1.099 46.203 45.100 0.007 0.000 0.698 550 G HN 0.958 nan 8.290 nan 0.000 0.521 551 T N -3.973 110.614 114.554 0.055 0.000 2.896 551 T HA 0.375 4.715 4.350 -0.018 0.000 0.263 551 T C 1.065 175.841 174.700 0.127 0.000 1.050 551 T CA 1.955 64.132 62.100 0.127 0.000 1.140 551 T CB 0.544 69.620 68.868 0.347 0.000 0.877 551 T HN 1.232 nan 8.240 nan 0.000 0.457 552 T N -0.273 114.359 114.554 0.129 0.000 2.769 552 T HA 0.615 4.955 4.350 -0.018 0.000 0.306 552 T C -2.185 172.571 174.700 0.092 0.000 1.400 552 T CA -0.906 61.279 62.100 0.141 0.000 1.007 552 T CB 1.682 70.745 68.868 0.326 0.000 1.392 552 T HN 0.256 nan 8.240 nan 0.000 0.500 553 M N 2.681 122.329 119.600 0.081 0.000 2.326 553 M HA 0.677 5.147 4.480 -0.018 0.000 0.292 553 M C -1.501 174.812 176.300 0.021 0.000 1.081 553 M CA -0.851 54.465 55.300 0.027 0.000 0.919 553 M CB 2.267 34.861 32.600 -0.011 0.000 1.634 553 M HN 0.442 nan 8.290 nan 0.000 0.451 554 V N 2.170 122.123 119.914 0.066 0.000 2.971 554 V HA 0.899 5.009 4.120 -0.018 0.000 0.309 554 V C -0.360 175.801 176.094 0.111 0.000 1.130 554 V CA -0.282 62.072 62.300 0.089 0.000 0.964 554 V CB 2.353 34.248 31.823 0.120 0.000 1.029 554 V HN 0.915 nan 8.190 nan 0.000 0.427 555 G N 4.228 113.049 108.800 0.034 0.000 2.467 555 G HA2 0.519 4.468 3.960 -0.018 0.000 0.257 555 G HA3 0.519 4.468 3.960 -0.018 0.000 0.257 555 G C -1.091 173.826 174.900 0.029 0.000 1.227 555 G CA 0.038 45.113 45.100 -0.041 0.000 0.835 555 G HN 1.294 nan 8.290 nan 0.000 0.556 556 Y N 0.151 120.352 120.300 -0.165 0.000 2.536 556 Y HA 0.805 5.345 4.550 -0.017 0.000 0.347 556 Y C -0.343 175.316 175.900 -0.401 0.000 1.000 556 Y CA -1.335 56.548 58.100 -0.361 0.000 1.051 556 Y CB 2.069 40.222 38.460 -0.510 0.000 1.259 556 Y HN 0.655 nan 8.280 nan 0.000 0.468 557 Q N 1.338 120.848 119.800 -0.483 0.000 2.594 557 Q HA 0.461 4.790 4.340 -0.018 0.000 0.278 557 Q C -3.601 171.990 176.000 -0.682 0.000 0.961 557 Q CA -1.798 53.691 55.803 -0.524 0.000 0.844 557 Q CB 2.394 30.843 28.738 -0.482 0.000 1.475 557 Q HN 0.528 nan 8.270 nan 0.000 0.389 558 P HA 0.407 nan 4.420 nan 0.000 0.281 558 P C -1.165 176.119 177.300 -0.027 0.000 1.281 558 P CA -0.353 62.701 63.100 -0.077 0.000 0.811 558 P CB 1.341 33.136 31.700 0.157 0.000 1.154 559 Q N -0.700 119.235 119.800 0.224 0.000 2.313 559 Q HA 0.445 4.774 4.340 -0.018 0.000 0.255 559 Q C 0.383 176.487 176.000 0.174 0.000 0.944 559 Q CA -0.068 55.847 55.803 0.188 0.000 0.881 559 Q CB 1.187 30.097 28.738 0.286 0.000 1.375 559 Q HN 0.807 nan 8.270 nan 0.000 0.422 560 G N 3.985 112.836 108.800 0.085 0.000 2.686 560 G HA2 -0.411 3.539 3.960 -0.018 0.000 0.329 560 G HA3 -0.411 3.539 3.960 -0.018 0.000 0.329 560 G C 0.372 175.325 174.900 0.088 0.000 1.187 560 G CA 0.961 46.103 45.100 0.070 0.000 0.965 560 G HN 0.869 nan 8.290 nan 0.000 0.549 561 D N 1.150 121.619 120.400 0.115 0.000 2.407 561 D HA 0.107 4.737 4.640 -0.018 0.000 0.208 561 D C 0.564 176.968 176.300 0.173 0.000 1.083 561 D CA 0.224 54.288 54.000 0.107 0.000 0.844 561 D CB 0.006 40.856 40.800 0.082 0.000 0.967 561 D HN 0.466 nan 8.370 nan 0.000 0.506 562 K N 1.337 121.906 120.400 0.283 0.000 2.401 562 K HA 0.426 4.736 4.320 -0.018 0.000 0.278 562 K C 0.380 177.285 176.600 0.508 0.000 1.018 562 K CA -0.265 56.309 56.287 0.478 0.000 0.981 562 K CB 1.319 34.204 32.500 0.641 0.000 0.933 562 K HN 0.124 nan 8.250 nan 0.000 0.477 563 A N 3.408 126.564 122.820 0.560 0.000 2.366 563 A HA 0.069 4.379 4.320 -0.018 0.000 0.249 563 A C 0.025 178.055 177.584 0.744 0.000 1.084 563 A CA -0.409 51.989 52.037 0.600 0.000 0.794 563 A CB -0.231 19.003 19.000 0.390 0.000 1.034 563 A HN 0.824 nan 8.150 nan 0.000 0.491 564 N N 0.070 119.048 118.700 0.463 0.000 2.132 564 N HA 0.208 4.937 4.740 -0.018 0.000 0.280 564 N C -0.631 174.969 175.510 0.151 0.000 1.318 564 N CA 1.142 54.225 53.050 0.055 0.000 0.822 564 N CB -0.267 38.055 38.487 -0.274 0.000 1.058 564 N HN 0.551 nan 8.380 nan 0.000 0.489 565 F N 0.444 120.325 119.950 -0.114 0.000 2.593 565 F HA 0.635 5.152 4.527 -0.018 0.000 0.320 565 F C -0.740 174.783 175.800 -0.461 0.000 1.060 565 F CA -1.577 56.146 58.000 -0.462 0.000 0.940 565 F CB 0.634 39.057 39.000 -0.962 0.000 1.268 565 F HN 0.079 nan 8.300 nan 0.000 0.475 566 F N 1.785 121.588 119.950 -0.245 0.000 2.484 566 F HA 0.388 4.904 4.527 -0.018 0.000 0.360 566 F C 0.748 176.342 175.800 -0.343 0.000 1.101 566 F CA -0.252 57.486 58.000 -0.437 0.000 1.251 566 F CB 0.759 39.199 39.000 -0.933 0.000 1.132 566 F HN 0.511 nan 8.300 nan 0.000 0.570 567 R N 5.019 125.530 120.500 0.017 0.000 2.352 567 R HA 0.372 4.702 4.340 -0.018 0.000 0.304 567 R C -0.908 175.439 176.300 0.079 0.000 1.104 567 R CA -0.891 55.257 56.100 0.079 0.000 0.991 567 R CB 0.714 31.059 30.300 0.076 0.000 1.140 567 R HN 0.714 nan 8.270 nan 0.000 0.540 568 M N 4.673 124.361 119.600 0.147 0.000 2.233 568 M HA 0.232 4.702 4.480 -0.018 0.000 0.350 568 M C -1.046 175.323 176.300 0.115 0.000 1.176 568 M CA -0.122 55.256 55.300 0.129 0.000 1.150 568 M CB 1.222 33.943 32.600 0.202 0.000 1.530 568 M HN 0.338 nan 8.290 nan 0.000 0.459 569 V N 2.990 122.965 119.914 0.102 0.000 3.087 569 V HA 0.720 4.829 4.120 -0.018 0.000 0.306 569 V C -1.058 175.192 176.094 0.260 0.000 1.187 569 V CA -0.958 61.450 62.300 0.180 0.000 0.999 569 V CB 1.904 33.781 31.823 0.089 0.000 1.049 569 V HN 0.819 nan 8.190 nan 0.000 0.431 570 I N 2.709 123.477 120.570 0.330 0.000 2.478 570 I HA 0.639 4.798 4.170 -0.018 0.000 0.287 570 I C 0.499 176.838 176.117 0.370 0.000 1.042 570 I CA 0.029 61.538 61.300 0.347 0.000 1.067 570 I CB 2.387 40.538 38.000 0.251 0.000 1.233 570 I HN 0.915 nan 8.210 nan 0.000 0.431 571 S N 2.339 118.250 115.700 0.352 0.000 2.820 571 S HA 0.158 4.618 4.470 -0.018 0.000 0.265 571 S C 0.181 174.924 174.600 0.239 0.000 1.043 571 S CA -0.441 57.950 58.200 0.318 0.000 1.245 571 S CB -0.191 63.262 63.200 0.422 0.000 1.187 571 S HN 0.648 nan 8.310 nan 0.000 0.673 572 N N 3.160 121.998 118.700 0.229 0.000 2.414 572 N HA 0.298 5.028 4.740 -0.018 0.000 0.256 572 N C -1.804 173.800 175.510 0.156 0.000 1.029 572 N CA -1.991 51.165 53.050 0.177 0.000 0.948 572 N CB 1.511 40.085 38.487 0.144 0.000 1.102 572 N HN 0.036 nan 8.380 nan 0.000 0.496 573 P HA -0.097 nan 4.420 nan 0.000 0.225 573 P C 0.637 177.998 177.300 0.102 0.000 1.148 573 P CA 0.675 63.837 63.100 0.104 0.000 0.779 573 P CB 0.205 31.954 31.700 0.081 0.000 0.780 574 A N 0.181 123.078 122.820 0.128 0.000 2.067 574 A HA 0.273 4.583 4.320 -0.018 0.000 0.217 574 A C 1.482 179.120 177.584 0.090 0.000 1.156 574 A CA 0.523 52.635 52.037 0.125 0.000 0.683 574 A CB -1.014 18.082 19.000 0.159 0.000 0.808 574 A HN 0.278 nan 8.150 nan 0.000 0.455 575 A N 0.746 123.637 122.820 0.119 0.000 2.520 575 A HA 0.480 4.789 4.320 -0.018 0.000 0.245 575 A C 0.733 178.395 177.584 0.131 0.000 1.072 575 A CA 0.699 52.842 52.037 0.176 0.000 0.761 575 A CB -0.363 18.832 19.000 0.324 0.000 1.004 575 A HN 0.807 nan 8.150 nan 0.000 0.499 576 T N -0.515 114.108 114.554 0.116 0.000 2.907 576 T HA 0.414 4.754 4.350 -0.018 0.000 0.290 576 T C 0.874 175.587 174.700 0.022 0.000 1.066 576 T CA -0.081 62.047 62.100 0.045 0.000 1.012 576 T CB 1.295 70.173 68.868 0.016 0.000 1.184 576 T HN 0.653 nan 8.240 nan 0.000 0.522 577 Q N 0.659 120.404 119.800 -0.091 0.000 2.096 577 Q HA -0.171 4.159 4.340 -0.018 0.000 0.204 577 Q C 2.142 178.096 176.000 -0.076 0.000 0.982 577 Q CA 2.462 58.120 55.803 -0.243 0.000 0.850 577 Q CB -0.488 27.963 28.738 -0.478 0.000 0.901 577 Q HN 0.868 nan 8.270 nan 0.000 0.422 578 S N -0.015 115.678 115.700 -0.011 0.000 2.423 578 S HA -0.147 4.312 4.470 -0.018 0.000 0.231 578 S C 1.281 175.972 174.600 0.151 0.000 1.014 578 S CA 1.214 59.455 58.200 0.069 0.000 0.965 578 S CB -0.185 63.043 63.200 0.047 0.000 0.785 578 S HN 0.407 nan 8.310 nan 0.000 0.495 579 D N 1.519 122.015 120.400 0.159 0.000 2.224 579 D HA 0.039 4.668 4.640 -0.018 0.000 0.205 579 D C 1.856 178.353 176.300 0.329 0.000 0.965 579 D CA 0.654 54.818 54.000 0.274 0.000 0.852 579 D CB -0.114 40.871 40.800 0.309 0.000 0.947 579 D HN 0.369 nan 8.370 nan 0.000 0.494 580 I N 1.528 122.219 120.570 0.202 0.000 2.286 580 I HA -0.159 4.001 4.170 -0.018 0.000 0.245 580 I C 1.752 177.948 176.117 0.133 0.000 1.104 580 I CA 1.001 62.368 61.300 0.112 0.000 1.397 580 I CB -0.860 37.228 38.000 0.147 0.000 1.072 580 I HN -0.120 nan 8.210 nan 0.000 0.417 581 D N 0.715 121.233 120.400 0.197 0.000 2.104 581 D HA -0.239 4.391 4.640 -0.018 0.000 0.194 581 D C 2.069 178.456 176.300 0.145 0.000 0.994 581 D CA 1.171 55.270 54.000 0.164 0.000 0.830 581 D CB -0.528 40.378 40.800 0.178 0.000 0.959 581 D HN 0.272 nan 8.370 nan 0.000 0.452 582 F N 1.134 121.128 119.950 0.073 0.000 2.102 582 F HA -0.171 4.345 4.527 -0.017 0.000 0.298 582 F C 2.217 178.055 175.800 0.063 0.000 1.105 582 F CA 1.017 59.061 58.000 0.074 0.000 1.239 582 F CB -0.402 38.657 39.000 0.099 0.000 0.991 582 F HN -0.071 nan 8.300 nan 0.000 0.474 583 L N 0.050 121.380 121.223 0.178 0.000 2.042 583 L HA -0.229 4.101 4.340 -0.018 0.000 0.210 583 L C 2.206 179.003 176.870 -0.120 0.000 1.076 583 L CA 1.494 56.358 54.840 0.040 0.000 0.749 583 L CB -0.703 41.406 42.059 0.083 0.000 0.893 583 L HN 0.152 nan 8.230 nan 0.000 0.432 584 I N 0.058 120.559 120.570 -0.116 0.000 2.179 584 I HA -0.269 3.890 4.170 -0.018 0.000 0.242 584 I C 2.527 178.625 176.117 -0.032 0.000 1.088 584 I CA 1.500 62.724 61.300 -0.127 0.000 1.357 584 I CB -1.311 36.563 38.000 -0.210 0.000 1.051 584 I HN 0.407 nan 8.210 nan 0.000 0.409 585 E N 0.192 120.339 120.200 -0.088 0.000 2.110 585 E HA -0.270 4.069 4.350 -0.018 0.000 0.193 585 E C 2.049 178.528 176.600 -0.201 0.000 0.988 585 E CA 1.271 57.608 56.400 -0.105 0.000 0.804 585 E CB -0.032 29.603 29.700 -0.108 0.000 0.745 585 E HN 0.384 nan 8.360 nan 0.000 0.458 586 E N 0.848 120.832 120.200 -0.360 0.000 2.072 586 E HA -0.134 4.205 4.350 -0.018 0.000 0.191 586 E C 1.807 178.263 176.600 -0.239 0.000 0.985 586 E CA 0.844 57.014 56.400 -0.383 0.000 0.801 586 E CB -0.057 29.307 29.700 -0.561 0.000 0.750 586 E HN 0.226 nan 8.360 nan 0.000 0.452 587 I N 0.556 121.009 120.570 -0.194 0.000 2.179 587 I HA -0.259 3.901 4.170 -0.018 0.000 0.242 587 I C 2.415 178.322 176.117 -0.350 0.000 1.088 587 I CA 1.645 62.818 61.300 -0.211 0.000 1.357 587 I CB -0.326 37.623 38.000 -0.084 0.000 1.051 587 I HN 0.225 nan 8.210 nan 0.000 0.409 588 E N 1.516 121.603 120.200 -0.188 0.000 2.077 588 E HA -0.266 4.074 4.350 -0.018 0.000 0.193 588 E C 2.256 178.730 176.600 -0.210 0.000 0.989 588 E CA 1.378 57.654 56.400 -0.207 0.000 0.800 588 E CB -0.240 29.481 29.700 0.035 0.000 0.746 588 E HN 0.237 nan 8.360 nan 0.000 0.452 589 R N -0.460 119.943 120.500 -0.162 0.000 2.070 589 R HA -0.114 4.216 4.340 -0.018 0.000 0.233 589 R C 1.975 178.192 176.300 -0.138 0.000 1.137 589 R CA 1.604 57.629 56.100 -0.125 0.000 0.945 589 R CB -0.314 29.913 30.300 -0.122 0.000 0.845 589 R HN 0.268 nan 8.270 nan 0.000 0.430 590 L N 0.168 121.284 121.223 -0.177 0.000 2.291 590 L HA 0.038 4.368 4.340 -0.018 0.000 0.214 590 L C 2.303 179.057 176.870 -0.194 0.000 1.120 590 L CA 1.704 56.454 54.840 -0.150 0.000 0.799 590 L CB -0.872 41.109 42.059 -0.129 0.000 0.925 590 L HN 0.375 nan 8.230 nan 0.000 0.446 591 G N -0.647 107.917 108.800 -0.394 0.000 2.432 591 G HA2 -0.223 3.726 3.960 -0.018 0.000 0.219 591 G HA3 -0.223 3.726 3.960 -0.018 0.000 0.219 591 G C 0.815 175.685 174.900 -0.050 0.000 1.135 591 G CA 0.345 45.110 45.100 -0.558 0.000 0.767 591 G HN 0.507 nan 8.290 nan 0.000 0.550 592 Q N 0.843 120.630 119.800 -0.022 0.000 2.553 592 Q HA 0.577 4.906 4.340 -0.018 0.000 0.395 592 Q C -0.124 175.879 176.000 0.005 0.000 0.971 592 Q CA 0.485 56.310 55.803 0.038 0.000 1.090 592 Q CB 0.185 28.957 28.738 0.056 0.000 1.328 592 Q HN 0.444 nan 8.270 nan 0.000 0.413 593 D N 0.000 120.395 120.400 -0.008 0.000 6.856 593 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 593 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 593 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 593 D HN 0.000 nan 8.370 nan 0.000 0.683