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 1tbb_1_B DATA FIRST_RESID 87 DATA SEQUENCE EQEDVLAKEL EDVNKWGLHV FRIAELSGNR PLTVIMHTIF QERDLLKTFK DATA SEQUENCE IPVDTLITYL MTLEDHYHAD VAYHNNIHAA DVVQSTHVLL STPALEAVFT DATA SEQUENCE DLEILAAIFA SAIHDVDHPG VSNQFLINTN SELALMYNDS SVLENHHLAV DATA SEQUENCE GFKLLQEENC DIFQNLTKKQ RQSLRKMVID IVLATDMSKH MNLLADLKTM DATA SEQUENCE VETKKVTSSG VLLLDNYSDR IQVLQNMVHC ADLSNPTKPL QLYRQWTDRI DATA SEQUENCE MEEFFRQGDR ERERGMEISP MCDKHNASVE KSQVGFIDYI VHPLWETWAD DATA SEQUENCE LVHPDAQDIL DTLEDNREWY QSTIPQ 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 87 E HA 0.000 nan 4.350 nan 0.000 0.291 87 E C 0.000 176.600 176.600 0.000 0.000 1.382 87 E CA 0.000 56.400 56.400 0.000 0.000 0.976 87 E CB 0.000 29.700 29.700 0.000 0.000 0.812 88 Q N 0.819 120.619 119.800 0.000 0.000 2.124 88 Q HA -0.178 4.217 4.340 0.092 0.000 0.202 88 Q C 1.051 177.052 176.000 0.001 0.000 0.977 88 Q CA 1.975 57.778 55.803 0.000 0.000 0.850 88 Q CB 0.199 28.937 28.738 -0.000 0.000 0.901 88 Q HN 0.484 nan 8.270 nan 0.000 0.429 89 E N 0.148 120.348 120.200 0.001 0.000 2.106 89 E HA -0.170 4.235 4.350 0.092 0.000 0.192 89 E C 1.660 178.260 176.600 -0.001 0.000 0.984 89 E CA 1.026 57.427 56.400 0.001 0.000 0.806 89 E CB 0.076 29.778 29.700 0.002 0.000 0.750 89 E HN 0.371 nan 8.360 nan 0.000 0.458 90 D N 0.228 120.628 120.400 -0.001 0.000 2.097 90 D HA -0.113 4.582 4.640 0.092 0.000 0.197 90 D C 2.052 178.350 176.300 -0.003 0.000 0.984 90 D CA 0.795 54.793 54.000 -0.002 0.000 0.826 90 D CB -0.029 40.770 40.800 -0.001 0.000 0.973 90 D HN -0.009 nan 8.370 nan 0.000 0.460 91 V N 1.554 121.468 119.914 -0.001 0.000 2.407 91 V HA -0.170 4.005 4.120 0.092 0.000 0.248 91 V C 2.554 178.647 176.094 -0.002 0.000 1.055 91 V CA 0.830 63.131 62.300 0.001 0.000 1.049 91 V CB -0.278 31.549 31.823 0.006 0.000 0.662 91 V HN 0.275 nan 8.190 nan 0.000 0.455 92 L N 0.192 121.413 121.223 -0.003 0.000 2.046 92 L HA -0.169 4.226 4.340 0.092 0.000 0.208 92 L C 2.578 179.439 176.870 -0.015 0.000 1.077 92 L CA 2.135 56.971 54.840 -0.006 0.000 0.747 92 L CB -0.649 41.407 42.059 -0.004 0.000 0.896 92 L HN 0.388 nan 8.230 nan 0.000 0.432 93 A N 0.006 122.818 122.820 -0.014 0.000 1.933 93 A HA -0.276 4.099 4.320 0.092 0.000 0.218 93 A C 2.233 179.803 177.584 -0.023 0.000 1.175 93 A CA 1.956 53.981 52.037 -0.019 0.000 0.628 93 A CB -0.411 18.580 19.000 -0.015 0.000 0.814 93 A HN 0.364 nan 8.150 nan 0.000 0.444 94 K N 0.081 120.469 120.400 -0.021 0.000 2.057 94 K HA -0.118 4.257 4.320 0.092 0.000 0.206 94 K C 1.860 178.432 176.600 -0.047 0.000 1.050 94 K CA 1.637 57.908 56.287 -0.027 0.000 0.935 94 K CB -0.141 32.348 32.500 -0.018 0.000 0.715 94 K HN 0.421 nan 8.250 nan 0.000 0.439 95 E N 0.396 120.566 120.200 -0.050 0.000 2.110 95 E HA -0.147 4.258 4.350 0.092 0.000 0.193 95 E C 1.963 178.512 176.600 -0.085 0.000 0.988 95 E CA 0.993 57.340 56.400 -0.089 0.000 0.804 95 E CB -0.144 29.525 29.700 -0.052 0.000 0.745 95 E HN 0.360 nan 8.360 nan 0.000 0.458 96 L N 0.992 122.185 121.223 -0.051 0.000 2.456 96 L HA -0.107 4.288 4.340 0.092 0.000 0.224 96 L C 1.983 178.834 176.870 -0.031 0.000 1.148 96 L CA 0.619 55.436 54.840 -0.040 0.000 0.825 96 L CB -0.231 41.807 42.059 -0.035 0.000 0.937 96 L HN 0.067 nan 8.230 nan 0.000 0.450 97 E N -0.167 120.011 120.200 -0.036 0.000 2.409 97 E HA -0.162 4.243 4.350 0.092 0.000 0.198 97 E C 0.587 177.174 176.600 -0.021 0.000 1.024 97 E CA 0.550 56.936 56.400 -0.023 0.000 0.861 97 E CB 0.045 29.730 29.700 -0.025 0.000 0.788 97 E HN 0.454 nan 8.360 nan 0.000 0.521 98 D N 0.299 120.671 120.400 -0.047 0.000 2.325 98 D HA -0.033 4.662 4.640 0.092 0.000 0.225 98 D C 1.487 177.785 176.300 -0.004 0.000 1.096 98 D CA 0.045 54.017 54.000 -0.047 0.000 0.844 98 D CB 0.469 41.193 40.800 -0.127 0.000 0.925 98 D HN -0.029 nan 8.370 nan 0.000 0.513 99 V N 1.062 120.992 119.914 0.027 0.000 2.688 99 V HA -0.213 3.962 4.120 0.092 0.000 0.256 99 V C 1.047 177.237 176.094 0.161 0.000 1.084 99 V CA 1.510 63.864 62.300 0.089 0.000 1.103 99 V CB -0.177 31.702 31.823 0.094 0.000 0.688 99 V HN 0.174 nan 8.190 nan 0.000 0.480 100 N N 0.087 118.852 118.700 0.109 0.000 2.322 100 N HA 0.115 4.910 4.740 0.092 0.000 0.194 100 N C 0.170 175.703 175.510 0.038 0.000 1.126 100 N CA 0.286 53.360 53.050 0.041 0.000 0.845 100 N CB 0.207 38.719 38.487 0.042 0.000 0.976 100 N HN 0.550 nan 8.380 nan 0.000 0.475 101 K N -0.288 120.152 120.400 0.065 0.000 2.207 101 K HA 0.193 4.568 4.320 0.092 0.000 0.255 101 K C -0.568 176.130 176.600 0.163 0.000 0.941 101 K CA -0.705 55.644 56.287 0.103 0.000 0.825 101 K CB 1.903 34.441 32.500 0.063 0.000 1.119 101 K HN 0.066 nan 8.250 nan 0.000 0.430 102 W N 2.038 123.327 121.300 -0.019 0.000 2.308 102 W HA 0.091 4.816 4.660 0.108 0.000 0.324 102 W C 0.500 177.021 176.519 0.003 0.000 1.387 102 W CA 1.304 58.638 57.345 -0.019 0.000 1.250 102 W CB 0.714 30.150 29.460 -0.040 0.000 1.257 102 W HN 0.985 nan 8.180 nan 0.000 0.554 103 G N 4.254 112.967 108.800 -0.146 0.000 2.138 103 G HA2 -0.287 3.728 3.960 0.092 0.000 0.193 103 G HA3 -0.287 3.728 3.960 0.092 0.000 0.193 103 G C -0.460 174.468 174.900 0.047 0.000 0.998 103 G CA -0.287 44.789 45.100 -0.038 0.000 0.668 103 G HN 0.582 nan 8.290 nan 0.000 0.516 104 L N 1.614 122.824 121.223 -0.021 0.000 2.573 104 L HA 0.257 4.652 4.340 0.092 0.000 0.290 104 L C 1.011 177.935 176.870 0.090 0.000 1.247 104 L CA 0.384 55.212 54.840 -0.020 0.000 0.876 104 L CB -0.078 41.949 42.059 -0.054 0.000 1.123 104 L HN 0.379 nan 8.230 nan 0.000 0.505 105 H N 4.642 123.689 119.070 -0.037 0.000 3.195 105 H HA 0.038 4.588 4.556 -0.009 0.000 0.241 105 H C 1.165 176.454 175.328 -0.065 0.000 1.823 105 H CA -0.227 55.805 56.048 -0.027 0.000 1.466 105 H CB 0.399 30.156 29.762 -0.007 0.000 1.819 105 H HN 0.658 nan 8.280 nan 0.000 0.575 106 V N 2.042 121.930 119.914 -0.043 0.000 2.515 106 V HA -0.263 3.912 4.120 0.092 0.000 0.250 106 V C 1.429 177.368 176.094 -0.258 0.000 1.058 106 V CA 1.686 63.870 62.300 -0.192 0.000 1.064 106 V CB -0.470 31.186 31.823 -0.278 0.000 0.675 106 V HN 0.521 nan 8.190 nan 0.000 0.461 107 F N 0.342 120.241 119.950 -0.086 0.000 2.206 107 F HA -0.009 4.569 4.527 0.085 0.000 0.298 107 F C 2.523 178.273 175.800 -0.084 0.000 1.090 107 F CA 1.748 59.663 58.000 -0.141 0.000 1.323 107 F CB -0.699 38.161 39.000 -0.234 0.000 1.028 107 F HN 0.100 nan 8.300 nan 0.000 0.492 108 R N 0.898 121.472 120.500 0.122 0.000 2.096 108 R HA -0.079 4.316 4.340 0.092 0.000 0.235 108 R C 1.998 178.323 176.300 0.043 0.000 1.127 108 R CA 1.376 57.521 56.100 0.075 0.000 0.968 108 R CB -0.900 29.461 30.300 0.102 0.000 0.861 108 R HN 0.311 nan 8.270 nan 0.000 0.440 109 I N 0.126 120.711 120.570 0.025 0.000 2.315 109 I HA -0.213 4.012 4.170 0.092 0.000 0.248 109 I C 2.192 178.301 176.117 -0.013 0.000 1.117 109 I CA 1.263 62.561 61.300 -0.004 0.000 1.404 109 I CB -0.286 37.699 38.000 -0.025 0.000 1.071 109 I HN 0.283 nan 8.210 nan 0.000 0.419 110 A N 0.311 123.119 122.820 -0.020 0.000 1.902 110 A HA -0.229 4.146 4.320 0.092 0.000 0.217 110 A C 2.198 179.782 177.584 -0.001 0.000 1.181 110 A CA 1.719 53.745 52.037 -0.017 0.000 0.623 110 A CB -0.523 18.468 19.000 -0.015 0.000 0.818 110 A HN 0.440 nan 8.150 nan 0.000 0.443 111 E N -0.252 119.956 120.200 0.012 0.000 2.047 111 E HA -0.101 4.304 4.350 0.092 0.000 0.191 111 E C 1.882 178.483 176.600 0.002 0.000 0.987 111 E CA 1.136 57.539 56.400 0.006 0.000 0.799 111 E CB -0.261 29.444 29.700 0.008 0.000 0.752 111 E HN 0.607 nan 8.360 nan 0.000 0.449 112 L N 0.919 122.144 121.223 0.004 0.000 2.291 112 L HA -0.089 4.306 4.340 0.092 0.000 0.214 112 L C 2.315 179.184 176.870 -0.001 0.000 1.120 112 L CA 0.949 55.790 54.840 0.002 0.000 0.799 112 L CB -0.189 41.873 42.059 0.005 0.000 0.925 112 L HN 0.147 nan 8.230 nan 0.000 0.446 113 S N -0.840 114.857 115.700 -0.004 0.000 2.575 113 S HA 0.187 4.712 4.470 0.092 0.000 0.215 113 S C 1.350 175.946 174.600 -0.007 0.000 0.966 113 S CA 0.212 58.408 58.200 -0.006 0.000 0.911 113 S CB 0.242 63.435 63.200 -0.011 0.000 0.780 113 S HN 0.458 nan 8.310 nan 0.000 0.514 114 G N 2.143 110.939 108.800 -0.006 0.000 2.298 114 G HA2 -0.314 3.701 3.960 0.092 0.000 0.287 114 G HA3 -0.314 3.701 3.960 0.092 0.000 0.287 114 G C 0.178 175.073 174.900 -0.009 0.000 1.075 114 G CA 0.036 45.132 45.100 -0.007 0.000 0.960 114 G HN 0.908 nan 8.290 nan 0.000 0.502 115 N N -1.507 117.188 118.700 -0.009 0.000 2.758 115 N HA -0.185 4.610 4.740 0.092 0.000 0.248 115 N C 0.850 176.348 175.510 -0.019 0.000 1.076 115 N CA 1.469 54.513 53.050 -0.011 0.000 0.696 115 N CB -0.305 38.180 38.487 -0.005 0.000 0.979 115 N HN 0.659 nan 8.380 nan 0.000 0.550 116 R N -0.409 120.078 120.500 -0.023 0.000 2.816 116 R HA 0.268 4.663 4.340 0.092 0.000 0.382 116 R C -1.653 174.623 176.300 -0.040 0.000 1.140 116 R CA -1.091 54.991 56.100 -0.030 0.000 1.050 116 R CB 0.512 30.800 30.300 -0.021 0.000 1.396 116 R HN 0.361 nan 8.270 nan 0.000 0.583 117 P HA -0.155 nan 4.420 nan 0.000 0.217 117 P C 1.409 178.662 177.300 -0.078 0.000 1.150 117 P CA 0.596 63.655 63.100 -0.067 0.000 0.832 117 P CB 0.408 32.053 31.700 -0.091 0.000 0.787 118 L N -0.044 121.118 121.223 -0.102 0.000 2.046 118 L HA -0.086 4.309 4.340 0.092 0.000 0.208 118 L C 2.294 179.123 176.870 -0.069 0.000 1.077 118 L CA 2.236 57.010 54.840 -0.110 0.000 0.747 118 L CB -1.691 40.273 42.059 -0.159 0.000 0.896 118 L HN -0.075 nan 8.230 nan 0.000 0.432 119 T N -0.854 113.666 114.554 -0.057 0.000 2.737 119 T HA -0.155 4.250 4.350 0.092 0.000 0.265 119 T C 1.922 176.622 174.700 -0.001 0.000 1.038 119 T CA 1.932 64.006 62.100 -0.043 0.000 1.144 119 T CB -0.497 68.346 68.868 -0.043 0.000 0.866 119 T HN 0.397 nan 8.240 nan 0.000 0.434 120 V N -0.143 119.774 119.914 0.005 0.000 2.548 120 V HA 0.021 4.196 4.120 0.092 0.000 0.249 120 V C 2.182 178.287 176.094 0.018 0.000 1.055 120 V CA 1.297 63.615 62.300 0.031 0.000 1.065 120 V CB -0.908 30.922 31.823 0.010 0.000 0.681 120 V HN 0.457 nan 8.190 nan 0.000 0.462 121 I N -0.718 119.848 120.570 -0.007 0.000 2.406 121 I HA -0.091 4.134 4.170 0.092 0.000 0.249 121 I C 2.798 178.925 176.117 0.016 0.000 1.122 121 I CA 1.369 62.663 61.300 -0.010 0.000 1.431 121 I CB -0.220 37.762 38.000 -0.031 0.000 1.087 121 I HN 0.231 nan 8.210 nan 0.000 0.424 122 M N -0.259 119.352 119.600 0.018 0.000 2.132 122 M HA -0.227 4.308 4.480 0.092 0.000 0.263 122 M C 2.491 178.834 176.300 0.073 0.000 1.065 122 M CA 1.780 57.105 55.300 0.042 0.000 1.122 122 M CB -1.331 31.237 32.600 -0.054 0.000 1.365 122 M HN 0.287 nan 8.290 nan 0.000 0.411 123 H N 0.468 119.490 119.070 -0.079 0.000 2.353 123 H HA -0.071 4.541 4.556 0.093 0.000 0.300 123 H C 1.715 177.065 175.328 0.035 0.000 1.090 123 H CA 2.220 58.237 56.048 -0.051 0.000 1.327 123 H CB -0.341 29.389 29.762 -0.053 0.000 1.383 123 H HN 0.242 nan 8.280 nan 0.000 0.508 124 T N 0.704 115.237 114.554 -0.035 0.000 2.746 124 T HA -0.082 4.323 4.350 0.092 0.000 0.267 124 T C 2.365 177.041 174.700 -0.039 0.000 1.039 124 T CA 1.545 63.584 62.100 -0.103 0.000 1.142 124 T CB -0.239 68.588 68.868 -0.068 0.000 0.866 124 T HN 0.277 nan 8.240 nan 0.000 0.444 125 I N -0.035 120.530 120.570 -0.008 0.000 2.315 125 I HA -0.098 4.127 4.170 0.092 0.000 0.248 125 I C 1.951 178.092 176.117 0.040 0.000 1.117 125 I CA 1.143 62.367 61.300 -0.126 0.000 1.404 125 I CB -0.287 37.583 38.000 -0.218 0.000 1.071 125 I HN 0.138 nan 8.210 nan 0.000 0.419 126 F N 1.117 121.052 119.950 -0.026 0.000 2.171 126 F HA -0.210 4.370 4.527 0.087 0.000 0.300 126 F C 2.646 178.474 175.800 0.047 0.000 1.090 126 F CA 1.386 59.416 58.000 0.051 0.000 1.293 126 F CB -0.647 38.424 39.000 0.118 0.000 1.013 126 F HN 0.096 nan 8.300 nan 0.000 0.486 127 Q N -0.514 119.399 119.800 0.187 0.000 2.046 127 Q HA -0.226 4.169 4.340 0.092 0.000 0.200 127 Q C 2.136 178.161 176.000 0.042 0.000 0.975 127 Q CA 1.596 57.448 55.803 0.082 0.000 0.836 127 Q CB -0.246 28.471 28.738 -0.035 0.000 0.896 127 Q HN 0.293 nan 8.270 nan 0.000 0.428 128 E N 1.121 121.331 120.200 0.017 0.000 2.085 128 E HA -0.168 4.237 4.350 0.092 0.000 0.194 128 E C 1.301 177.924 176.600 0.038 0.000 0.994 128 E CA 1.300 57.714 56.400 0.023 0.000 0.801 128 E CB 0.115 29.826 29.700 0.019 0.000 0.743 128 E HN 0.120 nan 8.360 nan 0.000 0.453 129 R N -0.015 120.495 120.500 0.018 0.000 2.334 129 R HA 0.046 4.441 4.340 0.092 0.000 0.220 129 R C 0.028 176.337 176.300 0.015 0.000 0.917 129 R CA 0.617 56.730 56.100 0.020 0.000 1.073 129 R CB 0.127 30.416 30.300 -0.017 0.000 1.056 129 R HN 0.123 nan 8.270 nan 0.000 0.506 130 D N 0.277 120.695 120.400 0.030 0.000 2.811 130 D HA -0.190 4.505 4.640 0.092 0.000 0.231 130 D C 0.489 176.811 176.300 0.036 0.000 1.157 130 D CA 0.489 54.510 54.000 0.035 0.000 0.716 130 D CB -0.983 39.827 40.800 0.015 0.000 1.077 130 D HN 0.271 nan 8.370 nan 0.000 0.428 131 L N -0.742 120.507 121.223 0.044 0.000 2.217 131 L HA -0.098 4.297 4.340 0.092 0.000 0.211 131 L C 2.382 179.388 176.870 0.225 0.000 1.107 131 L CA 0.568 55.461 54.840 0.088 0.000 0.783 131 L CB -0.213 41.720 42.059 -0.210 0.000 0.919 131 L HN 0.199 nan 8.230 nan 0.000 0.442 132 L N -0.692 120.671 121.223 0.234 0.000 2.056 132 L HA -0.166 4.229 4.340 0.092 0.000 0.207 132 L C 2.627 179.583 176.870 0.143 0.000 1.078 132 L CA 1.346 56.326 54.840 0.232 0.000 0.749 132 L CB -0.592 41.594 42.059 0.212 0.000 0.901 132 L HN 0.077 nan 8.230 nan 0.000 0.433 133 K N -0.512 119.940 120.400 0.086 0.000 2.001 133 K HA -0.043 4.332 4.320 0.092 0.000 0.208 133 K C 2.200 178.785 176.600 -0.025 0.000 1.048 133 K CA 1.666 57.972 56.287 0.032 0.000 0.932 133 K CB -0.827 31.682 32.500 0.015 0.000 0.715 133 K HN 0.255 nan 8.250 nan 0.000 0.437 134 T N 0.872 115.370 114.554 -0.093 0.000 2.699 134 T HA -0.128 4.277 4.350 0.092 0.000 0.268 134 T C 1.212 175.635 174.700 -0.460 0.000 1.036 134 T CA 1.386 63.293 62.100 -0.323 0.000 1.147 134 T CB -0.180 68.404 68.868 -0.473 0.000 0.862 134 T HN 0.081 nan 8.240 nan 0.000 0.446 135 F N 0.678 120.655 119.950 0.045 0.000 2.639 135 F HA 0.400 4.981 4.527 0.090 0.000 0.302 135 F C 0.721 176.556 175.800 0.059 0.000 1.097 135 F CA -0.724 57.312 58.000 0.059 0.000 1.294 135 F CB -0.154 38.899 39.000 0.088 0.000 1.027 135 F HN -0.098 nan 8.300 nan 0.000 0.550 136 K N 1.330 121.820 120.400 0.150 0.000 3.278 136 K HA -0.207 4.168 4.320 0.092 0.000 0.270 136 K C -0.500 176.170 176.600 0.116 0.000 0.955 136 K CA 0.361 56.713 56.287 0.107 0.000 0.723 136 K CB -1.817 30.731 32.500 0.080 0.000 1.382 136 K HN 0.338 nan 8.250 nan 0.000 0.461 137 I N 1.592 122.243 120.570 0.135 0.000 2.297 137 I HA 0.173 4.398 4.170 0.092 0.000 0.291 137 I C -1.863 174.289 176.117 0.058 0.000 1.033 137 I CA -2.445 58.910 61.300 0.093 0.000 1.253 137 I CB 0.704 38.785 38.000 0.135 0.000 1.396 137 I HN -0.087 nan 8.210 nan 0.000 0.476 138 P HA 0.011 nan 4.420 nan 0.000 0.268 138 P C 1.042 178.336 177.300 -0.011 0.000 1.204 138 P CA -0.190 62.917 63.100 0.011 0.000 0.768 138 P CB 0.782 32.483 31.700 0.001 0.000 0.842 139 V N 2.902 122.809 119.914 -0.011 0.000 2.343 139 V HA -0.256 3.919 4.120 0.092 0.000 0.247 139 V C 2.039 178.073 176.094 -0.100 0.000 1.051 139 V CA 2.352 64.617 62.300 -0.059 0.000 1.036 139 V CB -1.238 30.563 31.823 -0.036 0.000 0.654 139 V HN 0.629 nan 8.190 nan 0.000 0.451 140 D N 0.203 120.567 120.400 -0.060 0.000 2.144 140 D HA -0.205 4.490 4.640 0.092 0.000 0.199 140 D C 1.908 178.175 176.300 -0.054 0.000 0.984 140 D CA 1.990 55.956 54.000 -0.056 0.000 0.834 140 D CB -0.670 40.112 40.800 -0.030 0.000 0.955 140 D HN 0.448 nan 8.370 nan 0.000 0.465 141 T N 1.084 115.610 114.554 -0.047 0.000 2.777 141 T HA -0.105 4.300 4.350 0.092 0.000 0.266 141 T C 1.938 176.605 174.700 -0.057 0.000 1.040 141 T CA 0.890 62.965 62.100 -0.043 0.000 1.141 141 T CB -0.335 68.504 68.868 -0.048 0.000 0.868 141 T HN 0.066 nan 8.240 nan 0.000 0.444 142 L N 1.197 122.359 121.223 -0.102 0.000 2.017 142 L HA -0.016 4.378 4.340 0.092 0.000 0.208 142 L C 2.058 178.847 176.870 -0.134 0.000 1.073 142 L CA 1.590 56.339 54.840 -0.152 0.000 0.745 142 L CB -0.677 41.246 42.059 -0.226 0.000 0.894 142 L HN 0.138 nan 8.230 nan 0.000 0.432 143 I N -0.607 119.860 120.570 -0.171 0.000 2.286 143 I HA -0.239 3.986 4.170 0.092 0.000 0.248 143 I C 2.365 178.434 176.117 -0.079 0.000 1.115 143 I CA 1.543 62.749 61.300 -0.156 0.000 1.392 143 I CB -1.877 36.015 38.000 -0.180 0.000 1.065 143 I HN 0.302 nan 8.210 nan 0.000 0.418 144 T N 0.269 114.796 114.554 -0.045 0.000 2.746 144 T HA -0.230 4.175 4.350 0.092 0.000 0.267 144 T C 1.873 176.578 174.700 0.009 0.000 1.039 144 T CA 1.445 63.537 62.100 -0.013 0.000 1.142 144 T CB -0.474 68.397 68.868 0.003 0.000 0.866 144 T HN 0.316 nan 8.240 nan 0.000 0.444 145 Y N 1.682 121.936 120.300 -0.076 0.000 2.163 145 Y HA -0.025 4.579 4.550 0.090 0.000 0.288 145 Y C 1.995 177.868 175.900 -0.044 0.000 1.136 145 Y CA 1.057 59.122 58.100 -0.058 0.000 1.147 145 Y CB -0.525 37.880 38.460 -0.091 0.000 0.987 145 Y HN 0.108 nan 8.280 nan 0.000 0.509 146 L N -0.532 120.633 121.223 -0.098 0.000 2.046 146 L HA -0.292 4.103 4.340 0.092 0.000 0.208 146 L C 2.536 179.309 176.870 -0.161 0.000 1.077 146 L CA 1.811 56.556 54.840 -0.159 0.000 0.747 146 L CB -0.555 41.445 42.059 -0.099 0.000 0.896 146 L HN 0.322 nan 8.230 nan 0.000 0.432 147 M N -1.156 118.377 119.600 -0.112 0.000 2.175 147 M HA -0.159 4.376 4.480 0.092 0.000 0.264 147 M C 2.259 178.518 176.300 -0.069 0.000 1.063 147 M CA 1.750 57.006 55.300 -0.074 0.000 1.119 147 M CB -0.613 31.956 32.600 -0.052 0.000 1.377 147 M HN 0.234 nan 8.290 nan 0.000 0.415 148 T N 1.213 115.706 114.554 -0.102 0.000 2.737 148 T HA -0.122 4.283 4.350 0.092 0.000 0.265 148 T C 1.711 176.403 174.700 -0.013 0.000 1.038 148 T CA 1.161 63.234 62.100 -0.045 0.000 1.144 148 T CB -0.325 68.497 68.868 -0.076 0.000 0.866 148 T HN 0.237 nan 8.240 nan 0.000 0.434 149 L N 1.480 122.530 121.223 -0.288 0.000 2.012 149 L HA -0.050 4.345 4.340 0.092 0.000 0.210 149 L C 2.446 179.349 176.870 0.055 0.000 1.073 149 L CA 2.014 56.706 54.840 -0.246 0.000 0.748 149 L CB -0.704 41.059 42.059 -0.494 0.000 0.891 149 L HN 0.270 nan 8.230 nan 0.000 0.431 150 E N -0.833 119.388 120.200 0.034 0.000 2.118 150 E HA -0.261 4.144 4.350 0.092 0.000 0.195 150 E C 1.637 178.324 176.600 0.146 0.000 0.992 150 E CA 1.492 57.962 56.400 0.118 0.000 0.804 150 E CB -0.072 29.629 29.700 0.002 0.000 0.741 150 E HN 0.548 nan 8.360 nan 0.000 0.458 151 D N -0.664 119.775 120.400 0.064 0.000 2.263 151 D HA -0.123 4.572 4.640 0.092 0.000 0.208 151 D C 1.012 177.259 176.300 -0.087 0.000 0.971 151 D CA 0.960 54.948 54.000 -0.020 0.000 0.867 151 D CB -0.148 40.599 40.800 -0.088 0.000 0.929 151 D HN 0.399 nan 8.370 nan 0.000 0.492 152 H N -1.802 117.287 119.070 0.033 0.000 2.539 152 H HA 0.121 4.731 4.556 0.091 0.000 0.267 152 H C -0.264 175.083 175.328 0.033 0.000 0.982 152 H CA 0.005 56.058 56.048 0.009 0.000 1.146 152 H CB 0.015 29.735 29.762 -0.070 0.000 1.382 152 H HN 0.104 nan 8.280 nan 0.000 0.577 153 Y N 0.915 121.313 120.300 0.163 0.000 2.304 153 Y HA 0.104 4.713 4.550 0.098 0.000 0.328 153 Y C 0.575 176.619 175.900 0.241 0.000 1.123 153 Y CA -0.407 57.798 58.100 0.175 0.000 1.218 153 Y CB 0.449 38.952 38.460 0.071 0.000 1.207 153 Y HN 0.246 nan 8.280 nan 0.000 0.495 154 H N 2.114 121.299 119.070 0.191 0.000 2.767 154 H HA 0.191 4.802 4.556 0.091 0.000 0.316 154 H C 0.404 175.798 175.328 0.110 0.000 1.059 154 H CA -0.027 56.094 56.048 0.122 0.000 1.461 154 H CB 1.312 31.147 29.762 0.122 0.000 1.475 154 H HN 0.949 nan 8.280 nan 0.000 0.531 155 A N 3.128 126.043 122.820 0.159 0.000 2.168 155 A HA -0.139 4.236 4.320 0.092 0.000 0.215 155 A C 1.378 179.017 177.584 0.092 0.000 1.152 155 A CA 1.080 53.177 52.037 0.100 0.000 0.716 155 A CB -0.059 18.970 19.000 0.048 0.000 0.794 155 A HN 0.796 nan 8.150 nan 0.000 0.465 156 D N -0.923 119.545 120.400 0.114 0.000 2.368 156 D HA 0.168 4.863 4.640 0.092 0.000 0.218 156 D C -0.204 176.163 176.300 0.113 0.000 1.112 156 D CA -0.106 53.950 54.000 0.094 0.000 0.834 156 D CB -0.281 40.564 40.800 0.075 0.000 0.953 156 D HN 0.062 nan 8.370 nan 0.000 0.505 157 V N 1.292 121.291 119.914 0.142 0.000 2.370 157 V HA 0.499 4.674 4.120 0.092 0.000 0.279 157 V C 1.389 177.536 176.094 0.089 0.000 1.029 157 V CA -0.285 62.088 62.300 0.121 0.000 0.870 157 V CB 1.189 33.096 31.823 0.141 0.000 0.984 157 V HN 0.222 nan 8.190 nan 0.000 0.451 158 A N 3.944 126.802 122.820 0.065 0.000 1.968 158 A HA -0.118 4.257 4.320 0.092 0.000 0.217 158 A C 1.715 179.347 177.584 0.079 0.000 1.169 158 A CA 1.599 53.667 52.037 0.052 0.000 0.638 158 A CB -0.236 18.779 19.000 0.025 0.000 0.812 158 A HN 0.908 nan 8.150 nan 0.000 0.446 159 Y N -1.225 119.018 120.300 -0.095 0.000 2.447 159 Y HA 0.185 4.790 4.550 0.092 0.000 0.286 159 Y C 0.867 176.618 175.900 -0.248 0.000 1.153 159 Y CA 0.349 58.340 58.100 -0.182 0.000 1.241 159 Y CB 0.384 38.577 38.460 -0.445 0.000 1.284 159 Y HN 0.324 nan 8.280 nan 0.000 0.520 160 H N 2.535 121.612 119.070 0.012 0.000 3.220 160 H HA 0.184 4.796 4.556 0.093 0.000 0.225 160 H C -0.953 174.422 175.328 0.080 0.000 1.869 160 H CA 0.208 56.205 56.048 -0.086 0.000 1.428 160 H CB -1.308 28.176 29.762 -0.463 0.000 1.792 160 H HN 0.513 nan 8.280 nan 0.000 0.595 161 N N -0.332 118.455 118.700 0.146 0.000 3.091 161 N HA -0.011 4.784 4.740 0.092 0.000 0.329 161 N C 1.066 176.496 175.510 -0.133 0.000 1.430 161 N CA -0.866 52.284 53.050 0.166 0.000 0.755 161 N CB 0.134 38.687 38.487 0.109 0.000 1.626 161 N HN -0.002 nan 8.380 nan 0.000 0.614 162 N N 0.172 118.742 118.700 -0.217 0.000 2.272 162 N HA -0.148 4.647 4.740 0.092 0.000 0.185 162 N C 1.116 176.441 175.510 -0.307 0.000 1.014 162 N CA 1.242 54.009 53.050 -0.472 0.000 0.870 162 N CB -0.515 37.847 38.487 -0.208 0.000 0.975 162 N HN 0.692 nan 8.380 nan 0.000 0.433 163 I N 0.255 120.744 120.570 -0.135 0.000 2.286 163 I HA -0.210 4.014 4.170 0.092 0.000 0.245 163 I C 2.611 178.712 176.117 -0.026 0.000 1.104 163 I CA 1.318 62.574 61.300 -0.074 0.000 1.397 163 I CB -0.526 37.461 38.000 -0.021 0.000 1.072 163 I HN 0.170 nan 8.210 nan 0.000 0.417 164 H N 1.548 120.533 119.070 -0.143 0.000 2.353 164 H HA -0.094 4.515 4.556 0.090 0.000 0.300 164 H C 2.159 177.332 175.328 -0.260 0.000 1.090 164 H CA 1.686 57.525 56.048 -0.348 0.000 1.327 164 H CB -0.027 29.431 29.762 -0.506 0.000 1.383 164 H HN 0.263 nan 8.280 nan 0.000 0.508 165 A N 0.899 123.460 122.820 -0.432 0.000 1.902 165 A HA -0.065 4.310 4.320 0.092 0.000 0.217 165 A C 2.634 180.033 177.584 -0.309 0.000 1.181 165 A CA 1.818 53.598 52.037 -0.429 0.000 0.623 165 A CB -1.377 17.164 19.000 -0.764 0.000 0.818 165 A HN 0.629 nan 8.150 nan 0.000 0.443 166 A N -0.166 122.484 122.820 -0.284 0.000 1.933 166 A HA -0.170 4.205 4.320 0.092 0.000 0.218 166 A C 1.839 179.313 177.584 -0.183 0.000 1.175 166 A CA 2.141 54.063 52.037 -0.191 0.000 0.628 166 A CB -0.629 18.274 19.000 -0.163 0.000 0.814 166 A HN 0.558 nan 8.150 nan 0.000 0.444 167 D N -0.491 119.769 120.400 -0.233 0.000 2.117 167 D HA -0.111 4.584 4.640 0.092 0.000 0.198 167 D C 1.772 177.893 176.300 -0.297 0.000 0.982 167 D CA 1.567 55.414 54.000 -0.254 0.000 0.828 167 D CB -0.089 40.544 40.800 -0.277 0.000 0.967 167 D HN 0.141 nan 8.370 nan 0.000 0.464 168 V N -0.145 119.548 119.914 -0.368 0.000 2.358 168 V HA -0.177 3.998 4.120 0.092 0.000 0.246 168 V C 2.654 178.633 176.094 -0.192 0.000 1.047 168 V CA 1.134 63.234 62.300 -0.332 0.000 1.035 168 V CB -0.332 31.206 31.823 -0.475 0.000 0.658 168 V HN 0.141 nan 8.190 nan 0.000 0.452 169 V N -0.086 119.745 119.914 -0.139 0.000 2.255 169 V HA -0.324 3.851 4.120 0.092 0.000 0.247 169 V C 2.545 178.648 176.094 0.014 0.000 1.051 169 V CA 2.443 64.719 62.300 -0.041 0.000 1.018 169 V CB -0.642 31.170 31.823 -0.018 0.000 0.641 169 V HN 0.573 nan 8.190 nan 0.000 0.445 170 Q N -0.347 119.444 119.800 -0.015 0.000 2.119 170 Q HA -0.155 4.240 4.340 0.092 0.000 0.201 170 Q C 2.370 178.404 176.000 0.057 0.000 0.972 170 Q CA 2.002 57.838 55.803 0.054 0.000 0.847 170 Q CB -0.079 28.654 28.738 -0.007 0.000 0.903 170 Q HN 0.670 nan 8.270 nan 0.000 0.433 171 S N 0.011 115.677 115.700 -0.057 0.000 2.368 171 S HA -0.092 4.433 4.470 0.092 0.000 0.224 171 S C 1.978 176.678 174.600 0.167 0.000 1.029 171 S CA 1.566 59.752 58.200 -0.023 0.000 0.988 171 S CB -0.387 62.691 63.200 -0.204 0.000 0.838 171 S HN 0.448 nan 8.310 nan 0.000 0.462 172 T N 0.934 115.527 114.554 0.065 0.000 2.720 172 T HA -0.180 4.225 4.350 0.092 0.000 0.268 172 T C 1.754 176.532 174.700 0.130 0.000 1.037 172 T CA 1.872 64.007 62.100 0.058 0.000 1.144 172 T CB -0.496 68.371 68.868 -0.001 0.000 0.864 172 T HN 0.583 nan 8.240 nan 0.000 0.444 173 H N 0.974 120.082 119.070 0.063 0.000 2.352 173 H HA -0.017 4.592 4.556 0.088 0.000 0.299 173 H C 1.961 177.359 175.328 0.118 0.000 1.097 173 H CA 1.423 57.518 56.048 0.078 0.000 1.311 173 H CB -0.663 29.140 29.762 0.068 0.000 1.377 173 H HN 0.171 nan 8.280 nan 0.000 0.504 174 V N 0.577 120.472 119.914 -0.032 0.000 2.379 174 V HA -0.190 3.985 4.120 0.092 0.000 0.245 174 V C 2.753 178.896 176.094 0.081 0.000 1.044 174 V CA 1.627 63.921 62.300 -0.010 0.000 1.036 174 V CB -0.580 31.400 31.823 0.260 0.000 0.664 174 V HN 0.386 nan 8.190 nan 0.000 0.453 175 L N -0.729 120.591 121.223 0.162 0.000 2.131 175 L HA -0.157 4.238 4.340 0.092 0.000 0.210 175 L C 2.316 179.301 176.870 0.191 0.000 1.092 175 L CA 1.303 56.242 54.840 0.165 0.000 0.759 175 L CB -0.461 41.648 42.059 0.084 0.000 0.903 175 L HN 0.305 nan 8.230 nan 0.000 0.435 176 L N -0.878 120.430 121.223 0.142 0.000 2.275 176 L HA -0.121 4.274 4.340 0.092 0.000 0.215 176 L C 2.092 179.051 176.870 0.149 0.000 1.119 176 L CA 0.737 55.678 54.840 0.169 0.000 0.790 176 L CB -0.217 41.930 42.059 0.146 0.000 0.919 176 L HN 0.199 nan 8.230 nan 0.000 0.443 177 S N -1.662 114.084 115.700 0.076 0.000 2.631 177 S HA 0.031 4.556 4.470 0.092 0.000 0.217 177 S C 0.750 175.381 174.600 0.052 0.000 0.958 177 S CA -0.137 58.090 58.200 0.045 0.000 0.920 177 S CB -0.370 62.812 63.200 -0.031 0.000 0.776 177 S HN 0.277 nan 8.310 nan 0.000 0.517 178 T N 4.552 119.159 114.554 0.089 0.000 2.902 178 T HA 0.079 4.484 4.350 0.092 0.000 0.301 178 T C -1.545 173.178 174.700 0.038 0.000 1.012 178 T CA -0.830 61.312 62.100 0.071 0.000 1.151 178 T CB 0.671 69.617 68.868 0.131 0.000 0.946 178 T HN 0.054 nan 8.240 nan 0.000 0.542 179 P HA -0.125 nan 4.420 nan 0.000 0.216 179 P C 1.370 178.660 177.300 -0.018 0.000 1.150 179 P CA 0.892 63.989 63.100 -0.004 0.000 0.843 179 P CB 0.016 31.707 31.700 -0.015 0.000 0.787 180 A N -1.162 121.638 122.820 -0.033 0.000 2.121 180 A HA -0.076 4.299 4.320 0.092 0.000 0.218 180 A C 1.782 179.326 177.584 -0.067 0.000 1.154 180 A CA 1.116 53.115 52.037 -0.063 0.000 0.679 180 A CB -1.244 17.694 19.000 -0.104 0.000 0.795 180 A HN 0.195 nan 8.150 nan 0.000 0.458 181 L N -0.249 120.961 121.223 -0.022 0.000 2.818 181 L HA 0.171 4.566 4.340 0.092 0.000 0.243 181 L C 0.327 177.194 176.870 -0.005 0.000 1.185 181 L CA -0.414 54.418 54.840 -0.013 0.000 0.988 181 L CB 0.084 42.221 42.059 0.129 0.000 1.292 181 L HN 0.252 nan 8.230 nan 0.000 0.519 182 E N 1.993 122.187 120.200 -0.010 0.000 2.406 182 E HA 0.167 4.572 4.350 0.092 0.000 0.258 182 E C 1.041 177.628 176.600 -0.021 0.000 1.043 182 E CA 0.768 57.168 56.400 0.000 0.000 0.929 182 E CB 0.518 30.215 29.700 -0.005 0.000 0.969 182 E HN 0.310 nan 8.360 nan 0.000 0.462 183 A N 3.041 125.862 122.820 0.001 0.000 2.847 183 A HA -0.221 4.154 4.320 0.092 0.000 0.263 183 A C 1.230 178.777 177.584 -0.062 0.000 1.391 183 A CA 1.032 53.063 52.037 -0.010 0.000 0.866 183 A CB -2.155 16.836 19.000 -0.015 0.000 1.057 183 A HN 0.499 nan 8.150 nan 0.000 0.673 184 V N -1.751 118.082 119.914 -0.135 0.000 2.346 184 V HA 0.083 4.258 4.120 0.092 0.000 0.244 184 V C 1.214 177.066 176.094 -0.403 0.000 1.037 184 V CA 1.875 63.965 62.300 -0.349 0.000 1.029 184 V CB -0.375 31.094 31.823 -0.590 0.000 0.663 184 V HN 0.538 nan 8.190 nan 0.000 0.454 185 F N 0.830 120.800 119.950 0.033 0.000 2.399 185 F HA 0.463 5.044 4.527 0.091 0.000 0.334 185 F C 1.019 176.850 175.800 0.050 0.000 1.097 185 F CA -1.008 57.018 58.000 0.043 0.000 1.076 185 F CB 0.739 39.770 39.000 0.053 0.000 1.162 185 F HN -0.006 nan 8.300 nan 0.000 0.495 186 T N -1.933 112.777 114.554 0.261 0.000 2.766 186 T HA 0.088 4.493 4.350 0.092 0.000 0.295 186 T C 0.832 175.649 174.700 0.195 0.000 1.024 186 T CA -0.704 61.503 62.100 0.179 0.000 1.018 186 T CB 0.726 69.689 68.868 0.158 0.000 1.002 186 T HN 0.504 nan 8.240 nan 0.000 0.532 187 D N -0.062 120.445 120.400 0.178 0.000 2.149 187 D HA -0.083 4.612 4.640 0.092 0.000 0.198 187 D C 1.889 178.414 176.300 0.376 0.000 0.990 187 D CA 0.737 54.880 54.000 0.239 0.000 0.839 187 D CB -0.250 40.632 40.800 0.136 0.000 0.948 187 D HN 0.390 nan 8.370 nan 0.000 0.460 188 L N 1.254 122.701 121.223 0.373 0.000 2.056 188 L HA -0.130 4.265 4.340 0.092 0.000 0.207 188 L C 1.988 178.895 176.870 0.060 0.000 1.078 188 L CA 1.680 56.635 54.840 0.192 0.000 0.749 188 L CB -0.335 41.819 42.059 0.158 0.000 0.901 188 L HN -0.071 nan 8.230 nan 0.000 0.433 189 E N -0.629 119.636 120.200 0.108 0.000 2.106 189 E HA -0.208 4.197 4.350 0.092 0.000 0.192 189 E C 2.248 178.837 176.600 -0.017 0.000 0.984 189 E CA 1.501 57.933 56.400 0.053 0.000 0.806 189 E CB -0.152 29.633 29.700 0.141 0.000 0.750 189 E HN 0.529 nan 8.360 nan 0.000 0.458 190 I N 0.565 121.162 120.570 0.045 0.000 2.252 190 I HA -0.244 3.981 4.170 0.092 0.000 0.245 190 I C 2.350 178.467 176.117 -0.001 0.000 1.102 190 I CA 0.501 61.816 61.300 0.025 0.000 1.385 190 I CB -0.091 37.962 38.000 0.088 0.000 1.064 190 I HN 0.148 nan 8.210 nan 0.000 0.414 191 L N 1.077 122.292 121.223 -0.014 0.000 2.046 191 L HA -0.155 4.240 4.340 0.092 0.000 0.208 191 L C 2.535 179.417 176.870 0.021 0.000 1.077 191 L CA 2.130 56.924 54.840 -0.077 0.000 0.747 191 L CB -0.741 41.152 42.059 -0.277 0.000 0.896 191 L HN 0.190 nan 8.230 nan 0.000 0.432 192 A N -0.508 122.304 122.820 -0.013 0.000 1.877 192 A HA -0.092 4.283 4.320 0.092 0.000 0.216 192 A C 2.443 180.081 177.584 0.091 0.000 1.186 192 A CA 1.829 53.892 52.037 0.044 0.000 0.620 192 A CB -1.199 17.803 19.000 0.004 0.000 0.822 192 A HN 0.566 nan 8.150 nan 0.000 0.443 193 A N -0.316 122.512 122.820 0.012 0.000 1.930 193 A HA -0.022 4.353 4.320 0.092 0.000 0.217 193 A C 2.113 179.720 177.584 0.037 0.000 1.175 193 A CA 1.471 53.498 52.037 -0.017 0.000 0.627 193 A CB -0.539 18.395 19.000 -0.109 0.000 0.815 193 A HN 0.499 nan 8.150 nan 0.000 0.443 194 I N -2.124 118.497 120.570 0.085 0.000 2.286 194 I HA -0.160 4.065 4.170 0.092 0.000 0.245 194 I C 2.314 178.564 176.117 0.222 0.000 1.104 194 I CA 1.267 62.650 61.300 0.139 0.000 1.397 194 I CB -0.310 37.777 38.000 0.144 0.000 1.072 194 I HN 0.424 nan 8.210 nan 0.000 0.417 195 F N 1.945 121.986 119.950 0.151 0.000 2.134 195 F HA -0.214 4.368 4.527 0.092 0.000 0.299 195 F C 2.466 178.327 175.800 0.101 0.000 1.097 195 F CA 1.370 59.480 58.000 0.184 0.000 1.264 195 F CB -0.312 38.841 39.000 0.255 0.000 1.001 195 F HN -0.002 nan 8.300 nan 0.000 0.479 196 A N -0.486 122.380 122.820 0.077 0.000 1.908 196 A HA -0.186 4.189 4.320 0.092 0.000 0.218 196 A C 2.367 179.925 177.584 -0.042 0.000 1.181 196 A CA 2.114 54.134 52.037 -0.028 0.000 0.627 196 A CB -1.302 17.725 19.000 0.044 0.000 0.818 196 A HN 0.434 nan 8.150 nan 0.000 0.445 197 S N -0.171 115.516 115.700 -0.022 0.000 2.382 197 S HA -0.043 4.482 4.470 0.092 0.000 0.228 197 S C 2.271 176.907 174.600 0.061 0.000 1.027 197 S CA 1.174 59.352 58.200 -0.038 0.000 0.991 197 S CB -0.447 62.711 63.200 -0.070 0.000 0.823 197 S HN 0.806 nan 8.310 nan 0.000 0.469 198 A N 1.715 124.529 122.820 -0.010 0.000 1.930 198 A HA -0.002 4.373 4.320 0.092 0.000 0.217 198 A C 2.058 179.639 177.584 -0.004 0.000 1.175 198 A CA 1.393 53.416 52.037 -0.024 0.000 0.627 198 A CB -0.669 18.316 19.000 -0.026 0.000 0.815 198 A HN 0.687 nan 8.150 nan 0.000 0.443 199 I N -3.071 117.405 120.570 -0.157 0.000 3.883 199 I HA 0.050 4.275 4.170 0.092 0.000 0.326 199 I C 1.927 177.978 176.117 -0.110 0.000 1.283 199 I CA 0.729 61.922 61.300 -0.178 0.000 1.161 199 I CB -0.524 37.202 38.000 -0.456 0.000 1.012 199 I HN 0.483 nan 8.210 nan 0.000 0.421 200 H N 0.672 119.688 119.070 -0.091 0.000 2.489 200 H HA -0.115 4.495 4.556 0.091 0.000 0.295 200 H C 0.125 175.301 175.328 -0.254 0.000 1.082 200 H CA 1.504 57.500 56.048 -0.086 0.000 1.295 200 H CB -0.185 29.555 29.762 -0.037 0.000 1.380 200 H HN 0.403 nan 8.280 nan 0.000 0.548 201 D N 1.038 120.903 120.400 -0.891 0.000 2.563 201 D HA 0.126 4.821 4.640 0.092 0.000 0.237 201 D C -0.139 175.647 176.300 -0.857 0.000 1.282 201 D CA -0.284 53.034 54.000 -1.137 0.000 0.816 201 D CB 0.833 41.382 40.800 -0.417 0.000 1.066 201 D HN 0.115 nan 8.370 nan 0.000 0.501 202 V N 1.352 120.780 119.914 -0.810 0.000 2.673 202 V HA -0.002 4.173 4.120 0.092 0.000 0.303 202 V C 0.677 176.542 176.094 -0.381 0.000 1.046 202 V CA 0.688 62.334 62.300 -1.090 0.000 1.126 202 V CB 0.850 32.228 31.823 -0.742 0.000 0.934 202 V HN 0.343 nan 8.190 nan 0.000 0.487 203 D N 2.959 123.161 120.400 -0.331 0.000 2.870 203 D HA -0.215 4.480 4.640 0.092 0.000 0.228 203 D C 0.088 176.371 176.300 -0.027 0.000 1.147 203 D CA 1.164 55.185 54.000 0.034 0.000 0.757 203 D CB -1.487 39.428 40.800 0.192 0.000 1.091 203 D HN 0.858 nan 8.370 nan 0.000 0.429 204 H N 0.060 119.012 119.070 -0.196 0.000 2.929 204 H HA 0.157 4.768 4.556 0.092 0.000 0.317 204 H C -1.461 173.642 175.328 -0.375 0.000 1.031 204 H CA -0.600 55.395 56.048 -0.088 0.000 1.466 204 H CB 1.244 30.989 29.762 -0.028 0.000 1.482 204 H HN 0.132 nan 8.280 nan 0.000 0.561 205 P HA 0.082 nan 4.420 nan 0.000 0.249 205 P C 0.613 178.013 177.300 0.166 0.000 1.229 205 P CA 1.095 64.235 63.100 0.066 0.000 0.788 205 P CB 0.532 32.290 31.700 0.096 0.000 1.072 206 G N -0.238 108.753 108.800 0.318 0.000 2.132 206 G HA2 -0.158 3.857 3.960 0.092 0.000 0.234 206 G HA3 -0.158 3.857 3.960 0.092 0.000 0.234 206 G C 0.024 174.984 174.900 0.100 0.000 0.989 206 G CA 0.080 45.264 45.100 0.140 0.000 0.676 206 G HN 0.552 nan 8.290 nan 0.000 0.522 207 V N -2.032 117.964 119.914 0.137 0.000 3.040 207 V HA 0.961 5.136 4.120 0.092 0.000 0.312 207 V C 0.544 176.707 176.094 0.116 0.000 1.115 207 V CA -0.171 62.102 62.300 -0.045 0.000 0.998 207 V CB 1.571 33.160 31.823 -0.391 0.000 1.042 207 V HN 1.387 nan 8.190 nan 0.000 0.433 208 S N 1.338 117.077 115.700 0.066 0.000 2.645 208 S HA 0.305 4.830 4.470 0.092 0.000 0.266 208 S C 0.751 175.413 174.600 0.103 0.000 1.258 208 S CA -0.203 58.050 58.200 0.089 0.000 0.990 208 S CB 0.696 63.911 63.200 0.026 0.000 0.967 208 S HN 0.792 nan 8.310 nan 0.000 0.556 209 N N 0.816 119.549 118.700 0.055 0.000 2.104 209 N HA -0.154 4.641 4.740 0.092 0.000 0.190 209 N C 1.725 177.270 175.510 0.057 0.000 1.024 209 N CA 1.590 54.662 53.050 0.036 0.000 0.853 209 N CB -0.746 37.750 38.487 0.014 0.000 1.008 209 N HN 0.775 nan 8.380 nan 0.000 0.424 210 Q N 0.018 119.854 119.800 0.060 0.000 2.124 210 Q HA -0.032 4.363 4.340 0.092 0.000 0.202 210 Q C 1.838 177.882 176.000 0.073 0.000 0.977 210 Q CA 1.087 56.919 55.803 0.048 0.000 0.850 210 Q CB -0.522 28.235 28.738 0.031 0.000 0.901 210 Q HN 0.396 nan 8.270 nan 0.000 0.429 211 F N -0.189 119.746 119.950 -0.026 0.000 2.134 211 F HA -0.159 4.424 4.527 0.093 0.000 0.299 211 F C 1.511 177.304 175.800 -0.012 0.000 1.097 211 F CA 1.326 59.315 58.000 -0.018 0.000 1.264 211 F CB -0.120 38.872 39.000 -0.012 0.000 1.001 211 F HN 0.094 nan 8.300 nan 0.000 0.479 212 L N -0.137 121.202 121.223 0.193 0.000 2.046 212 L HA -0.238 4.157 4.340 0.092 0.000 0.208 212 L C 2.439 179.291 176.870 -0.031 0.000 1.077 212 L CA 1.413 56.302 54.840 0.082 0.000 0.747 212 L CB -0.681 41.428 42.059 0.084 0.000 0.896 212 L HN 0.195 nan 8.230 nan 0.000 0.432 213 I N -0.125 120.430 120.570 -0.024 0.000 2.202 213 I HA -0.259 3.966 4.170 0.092 0.000 0.242 213 I C 2.030 178.097 176.117 -0.084 0.000 1.091 213 I CA 1.075 62.352 61.300 -0.039 0.000 1.368 213 I CB -0.363 37.627 38.000 -0.017 0.000 1.058 213 I HN 0.309 nan 8.210 nan 0.000 0.410 214 N N 0.247 118.872 118.700 -0.126 0.000 2.381 214 N HA -0.103 4.691 4.740 0.092 0.000 0.182 214 N C 1.545 176.916 175.510 -0.231 0.000 1.025 214 N CA 1.662 54.613 53.050 -0.165 0.000 0.888 214 N CB -0.372 38.008 38.487 -0.178 0.000 0.965 214 N HN 0.455 nan 8.380 nan 0.000 0.438 215 T N -2.501 111.866 114.554 -0.311 0.000 3.145 215 T HA 0.147 4.552 4.350 0.092 0.000 0.255 215 T C 0.127 174.732 174.700 -0.158 0.000 1.039 215 T CA -0.514 61.405 62.100 -0.302 0.000 0.928 215 T CB -0.111 68.456 68.868 -0.502 0.000 1.029 215 T HN -0.017 nan 8.240 nan 0.000 0.554 216 N N 2.357 120.986 118.700 -0.117 0.000 2.725 216 N HA -0.157 4.638 4.740 0.092 0.000 0.251 216 N C 0.077 175.553 175.510 -0.057 0.000 1.031 216 N CA 1.096 54.103 53.050 -0.072 0.000 0.720 216 N CB -1.796 36.655 38.487 -0.061 0.000 0.930 216 N HN 0.909 nan 8.380 nan 0.000 0.543 217 S N -1.044 114.624 115.700 -0.053 0.000 2.593 217 S HA 0.221 4.746 4.470 0.092 0.000 0.269 217 S C 1.342 175.923 174.600 -0.032 0.000 1.334 217 S CA -0.567 57.616 58.200 -0.029 0.000 1.015 217 S CB 1.772 64.969 63.200 -0.005 0.000 0.912 217 S HN 0.116 nan 8.310 nan 0.000 0.541 218 E N 0.761 120.941 120.200 -0.032 0.000 2.153 218 E HA -0.077 4.328 4.350 0.092 0.000 0.194 218 E C 1.832 178.391 176.600 -0.068 0.000 0.988 218 E CA 0.901 57.271 56.400 -0.049 0.000 0.811 218 E CB -0.423 29.251 29.700 -0.045 0.000 0.746 218 E HN 0.683 nan 8.360 nan 0.000 0.466 219 L N 0.187 121.376 121.223 -0.057 0.000 2.027 219 L HA -0.142 4.253 4.340 0.092 0.000 0.206 219 L C 2.478 179.369 176.870 0.035 0.000 1.074 219 L CA 1.153 55.974 54.840 -0.032 0.000 0.745 219 L CB -0.424 41.598 42.059 -0.062 0.000 0.898 219 L HN 0.068 nan 8.230 nan 0.000 0.433 220 A N -0.201 122.628 122.820 0.015 0.000 1.930 220 A HA -0.133 4.242 4.320 0.092 0.000 0.217 220 A C 2.201 179.787 177.584 0.003 0.000 1.175 220 A CA 1.151 53.205 52.037 0.028 0.000 0.627 220 A CB -0.553 18.450 19.000 0.005 0.000 0.815 220 A HN 0.356 nan 8.150 nan 0.000 0.443 221 L N -1.438 119.765 121.223 -0.033 0.000 2.093 221 L HA -0.155 4.240 4.340 0.092 0.000 0.208 221 L C 2.784 179.597 176.870 -0.094 0.000 1.085 221 L CA 1.727 56.536 54.840 -0.052 0.000 0.755 221 L CB -0.371 41.656 42.059 -0.055 0.000 0.904 221 L HN 0.551 nan 8.230 nan 0.000 0.435 222 M N -1.269 118.230 119.600 -0.168 0.000 2.132 222 M HA -0.208 4.327 4.480 0.092 0.000 0.263 222 M C 1.250 177.297 176.300 -0.422 0.000 1.065 222 M CA 1.825 56.914 55.300 -0.351 0.000 1.122 222 M CB 0.103 32.371 32.600 -0.554 0.000 1.365 222 M HN 0.106 nan 8.290 nan 0.000 0.411 223 Y N 0.726 121.014 120.300 -0.019 0.000 2.524 223 Y HA 0.273 4.878 4.550 0.093 0.000 0.266 223 Y C 0.340 176.233 175.900 -0.012 0.000 1.180 223 Y CA -0.629 57.464 58.100 -0.012 0.000 1.244 223 Y CB -0.383 38.068 38.460 -0.016 0.000 1.125 223 Y HN 0.335 nan 8.280 nan 0.000 0.524 224 N N 1.324 120.071 118.700 0.078 0.000 2.727 224 N HA -0.247 4.548 4.740 0.092 0.000 0.249 224 N C -0.586 174.956 175.510 0.053 0.000 1.048 224 N CA 1.399 54.479 53.050 0.049 0.000 0.714 224 N CB -1.082 37.430 38.487 0.042 0.000 0.959 224 N HN 0.482 nan 8.380 nan 0.000 0.544 225 D N -2.509 117.926 120.400 0.058 0.000 3.059 225 D HA -0.159 4.536 4.640 0.092 0.000 0.213 225 D C -0.602 175.721 176.300 0.037 0.000 1.144 225 D CA 1.530 55.554 54.000 0.040 0.000 0.975 225 D CB -1.340 39.472 40.800 0.020 0.000 1.125 225 D HN 0.449 nan 8.370 nan 0.000 0.412 226 S N -0.341 115.390 115.700 0.052 0.000 2.474 226 S HA 0.403 4.928 4.470 0.092 0.000 0.321 226 S C 0.255 174.853 174.600 -0.003 0.000 1.080 226 S CA -0.322 57.895 58.200 0.028 0.000 1.106 226 S CB 1.784 65.005 63.200 0.035 0.000 0.984 226 S HN 0.185 nan 8.310 nan 0.000 0.464 227 S N 1.585 117.272 115.700 -0.022 0.000 3.477 227 S HA -0.134 4.391 4.470 0.092 0.000 0.371 227 S C 1.392 175.906 174.600 -0.143 0.000 0.965 227 S CA 0.339 58.502 58.200 -0.062 0.000 1.239 227 S CB -1.580 61.586 63.200 -0.058 0.000 0.918 227 S HN 0.621 nan 8.310 nan 0.000 0.498 228 V N 0.567 120.421 119.914 -0.099 0.000 2.255 228 V HA -0.260 3.915 4.120 0.092 0.000 0.247 228 V C 2.262 178.201 176.094 -0.258 0.000 1.051 228 V CA 2.514 64.748 62.300 -0.110 0.000 1.018 228 V CB -0.489 31.337 31.823 0.006 0.000 0.641 228 V HN 0.685 nan 8.190 nan 0.000 0.445 229 L N -0.512 120.554 121.223 -0.263 0.000 2.046 229 L HA -0.195 4.200 4.340 0.092 0.000 0.208 229 L C 2.606 179.041 176.870 -0.726 0.000 1.077 229 L CA 1.591 56.134 54.840 -0.495 0.000 0.747 229 L CB -0.567 41.238 42.059 -0.423 0.000 0.896 229 L HN 0.320 nan 8.230 nan 0.000 0.432 230 E N -0.193 119.805 120.200 -0.336 0.000 2.106 230 E HA -0.159 4.245 4.350 0.092 0.000 0.192 230 E C 1.996 178.474 176.600 -0.204 0.000 0.984 230 E CA 0.809 57.133 56.400 -0.126 0.000 0.806 230 E CB -0.223 29.480 29.700 0.005 0.000 0.750 230 E HN 0.342 nan 8.360 nan 0.000 0.458 231 N N 0.012 118.488 118.700 -0.373 0.000 2.120 231 N HA -0.185 4.610 4.740 0.092 0.000 0.188 231 N C 1.787 177.040 175.510 -0.429 0.000 1.024 231 N CA 1.239 53.984 53.050 -0.508 0.000 0.852 231 N CB -0.246 37.590 38.487 -1.086 0.000 1.003 231 N HN 0.265 nan 8.380 nan 0.000 0.424 232 H N 0.792 119.522 119.070 -0.567 0.000 2.357 232 H HA -0.043 4.568 4.556 0.091 0.000 0.301 232 H C 1.825 177.061 175.328 -0.153 0.000 1.082 232 H CA 1.707 57.609 56.048 -0.242 0.000 1.342 232 H CB -0.101 29.529 29.762 -0.219 0.000 1.389 232 H HN 0.290 nan 8.280 nan 0.000 0.511 233 H N -0.068 118.882 119.070 -0.201 0.000 2.353 233 H HA -0.103 4.510 4.556 0.094 0.000 0.300 233 H C 2.611 177.818 175.328 -0.201 0.000 1.090 233 H CA 1.462 57.361 56.048 -0.249 0.000 1.327 233 H CB -0.536 29.122 29.762 -0.173 0.000 1.383 233 H HN 0.348 nan 8.280 nan 0.000 0.508 234 L N 0.201 121.432 121.223 0.014 0.000 2.017 234 L HA -0.149 4.246 4.340 0.092 0.000 0.208 234 L C 2.905 179.880 176.870 0.175 0.000 1.073 234 L CA 1.115 56.005 54.840 0.083 0.000 0.745 234 L CB -0.551 41.628 42.059 0.200 0.000 0.894 234 L HN 0.219 nan 8.230 nan 0.000 0.432 235 A N -0.510 122.382 122.820 0.121 0.000 1.908 235 A HA -0.171 4.204 4.320 0.092 0.000 0.218 235 A C 2.318 179.946 177.584 0.073 0.000 1.181 235 A CA 2.031 54.163 52.037 0.159 0.000 0.627 235 A CB -0.877 18.226 19.000 0.172 0.000 0.818 235 A HN 0.218 nan 8.150 nan 0.000 0.445 236 V N -0.214 119.634 119.914 -0.111 0.000 2.307 236 V HA -0.141 4.034 4.120 0.092 0.000 0.245 236 V C 2.850 178.887 176.094 -0.094 0.000 1.045 236 V CA 1.870 64.071 62.300 -0.165 0.000 1.024 236 V CB -1.512 30.115 31.823 -0.327 0.000 0.651 236 V HN 0.607 nan 8.190 nan 0.000 0.449 237 G N -0.595 108.140 108.800 -0.108 0.000 2.440 237 G HA2 -0.261 3.754 3.960 0.092 0.000 0.218 237 G HA3 -0.261 3.754 3.960 0.092 0.000 0.218 237 G C 1.455 176.411 174.900 0.093 0.000 1.154 237 G CA 0.987 46.030 45.100 -0.094 0.000 0.767 237 G HN 0.454 nan 8.290 nan 0.000 0.552 238 F N 0.814 120.888 119.950 0.206 0.000 2.234 238 F HA 0.190 4.773 4.527 0.094 0.000 0.296 238 F C 2.672 178.569 175.800 0.162 0.000 1.089 238 F CA 1.065 59.203 58.000 0.230 0.000 1.343 238 F CB -0.124 38.973 39.000 0.161 0.000 1.040 238 F HN 0.027 nan 8.300 nan 0.000 0.498 239 K N 0.255 120.819 120.400 0.273 0.000 2.097 239 K HA -0.125 4.250 4.320 0.092 0.000 0.206 239 K C 1.952 178.634 176.600 0.137 0.000 1.049 239 K CA 1.095 57.479 56.287 0.162 0.000 0.933 239 K CB -0.417 32.136 32.500 0.087 0.000 0.717 239 K HN 0.277 nan 8.250 nan 0.000 0.442 240 L N 0.897 122.201 121.223 0.135 0.000 2.265 240 L HA -0.151 4.244 4.340 0.092 0.000 0.215 240 L C 1.964 179.018 176.870 0.307 0.000 1.117 240 L CA 0.650 55.575 54.840 0.141 0.000 0.782 240 L CB -0.356 41.710 42.059 0.011 0.000 0.914 240 L HN 0.182 nan 8.230 nan 0.000 0.441 241 L N -0.733 120.689 121.223 0.331 0.000 2.265 241 L HA -0.204 4.191 4.340 0.092 0.000 0.215 241 L C 2.226 179.169 176.870 0.121 0.000 1.117 241 L CA 1.022 55.964 54.840 0.170 0.000 0.782 241 L CB -0.364 41.757 42.059 0.104 0.000 0.914 241 L HN 0.364 nan 8.230 nan 0.000 0.441 242 Q N -0.685 119.191 119.800 0.127 0.000 2.403 242 Q HA 0.029 4.424 4.340 0.092 0.000 0.203 242 Q C 0.245 176.289 176.000 0.075 0.000 0.932 242 Q CA -0.022 55.834 55.803 0.087 0.000 0.945 242 Q CB 0.374 29.161 28.738 0.081 0.000 1.045 242 Q HN 0.399 nan 8.270 nan 0.000 0.511 243 E N 1.503 121.756 120.200 0.089 0.000 2.391 243 E HA -0.003 4.402 4.350 0.092 0.000 0.255 243 E C -0.325 176.312 176.600 0.062 0.000 1.187 243 E CA -0.033 56.411 56.400 0.072 0.000 0.941 243 E CB 0.448 30.195 29.700 0.078 0.000 1.010 243 E HN 0.162 nan 8.360 nan 0.000 0.458 244 E N 1.499 121.727 120.200 0.048 0.000 2.480 244 E HA -0.181 4.224 4.350 0.092 0.000 0.258 244 E C 0.113 176.735 176.600 0.036 0.000 0.984 244 E CA 0.381 56.803 56.400 0.036 0.000 0.930 244 E CB -0.100 29.616 29.700 0.028 0.000 0.936 244 E HN 0.542 nan 8.360 nan 0.000 0.466 245 N N 3.149 121.865 118.700 0.027 0.000 2.721 245 N HA -0.246 4.549 4.740 0.092 0.000 0.249 245 N C -0.357 175.170 175.510 0.027 0.000 1.072 245 N CA 0.333 53.394 53.050 0.018 0.000 0.710 245 N CB -1.063 37.431 38.487 0.011 0.000 0.993 245 N HN 0.471 nan 8.380 nan 0.000 0.547 246 C N -0.614 118.714 119.300 0.046 0.000 3.336 246 C HA 0.151 4.666 4.460 0.092 0.000 0.291 246 C C 0.588 175.563 174.990 -0.025 0.000 1.363 246 C CA -0.350 58.725 59.018 0.094 0.000 1.737 246 C CB -0.365 27.502 27.740 0.212 0.000 2.274 246 C HN 0.437 nan 8.230 nan 0.000 0.663 247 D N 2.042 122.406 120.400 -0.060 0.000 2.470 247 D HA 0.130 4.825 4.640 0.092 0.000 0.226 247 D C 1.314 177.474 176.300 -0.232 0.000 1.196 247 D CA -0.147 53.772 54.000 -0.135 0.000 0.979 247 D CB -0.054 40.724 40.800 -0.037 0.000 1.059 247 D HN 0.596 nan 8.370 nan 0.000 0.515 248 I N -0.892 119.379 120.570 -0.498 0.000 2.756 248 I HA -0.048 4.177 4.170 0.092 0.000 0.262 248 I C 0.525 176.329 176.117 -0.522 0.000 1.225 248 I CA 0.695 61.662 61.300 -0.555 0.000 1.472 248 I CB -0.313 37.221 38.000 -0.776 0.000 1.094 248 I HN 0.021 nan 8.210 nan 0.000 0.454 249 F N 2.230 122.078 119.950 -0.169 0.000 2.645 249 F HA 0.181 4.763 4.527 0.090 0.000 0.300 249 F C 2.331 178.089 175.800 -0.069 0.000 1.115 249 F CA -0.461 57.450 58.000 -0.148 0.000 1.355 249 F CB -0.725 38.144 39.000 -0.219 0.000 1.026 249 F HN 0.232 nan 8.300 nan 0.000 0.536 250 Q N -0.076 119.758 119.800 0.056 0.000 2.234 250 Q HA -0.182 4.213 4.340 0.092 0.000 0.206 250 Q C 0.680 176.719 176.000 0.065 0.000 0.980 250 Q CA 1.675 57.508 55.803 0.050 0.000 0.869 250 Q CB -0.351 28.398 28.738 0.018 0.000 0.912 250 Q HN 0.252 nan 8.270 nan 0.000 0.436 251 N N 0.028 118.781 118.700 0.088 0.000 2.235 251 N HA 0.177 4.972 4.740 0.092 0.000 0.209 251 N C -0.702 174.884 175.510 0.127 0.000 1.122 251 N CA -0.040 53.067 53.050 0.095 0.000 0.845 251 N CB 0.451 38.993 38.487 0.091 0.000 1.004 251 N HN 0.131 nan 8.380 nan 0.000 0.499 252 L N 1.094 122.401 121.223 0.141 0.000 2.418 252 L HA 0.163 4.558 4.340 0.092 0.000 0.265 252 L C 1.430 178.348 176.870 0.079 0.000 1.143 252 L CA -0.078 54.846 54.840 0.141 0.000 0.809 252 L CB 0.638 42.752 42.059 0.091 0.000 1.124 252 L HN 0.094 nan 8.230 nan 0.000 0.456 253 T N -1.006 113.589 114.554 0.069 0.000 2.766 253 T HA 0.152 4.557 4.350 0.092 0.000 0.295 253 T C 1.171 175.879 174.700 0.013 0.000 1.024 253 T CA -0.466 61.657 62.100 0.038 0.000 1.018 253 T CB 0.591 69.480 68.868 0.035 0.000 1.002 253 T HN 0.477 nan 8.240 nan 0.000 0.532 254 K N 0.319 120.721 120.400 0.003 0.000 2.063 254 K HA -0.056 4.319 4.320 0.092 0.000 0.208 254 K C 2.344 178.927 176.600 -0.029 0.000 1.048 254 K CA 1.522 57.800 56.287 -0.015 0.000 0.928 254 K CB -0.222 32.270 32.500 -0.013 0.000 0.713 254 K HN 0.700 nan 8.250 nan 0.000 0.442 255 K N 0.886 121.275 120.400 -0.019 0.000 2.097 255 K HA -0.191 4.184 4.320 0.092 0.000 0.206 255 K C 2.076 178.657 176.600 -0.033 0.000 1.049 255 K CA 1.492 57.763 56.287 -0.026 0.000 0.933 255 K CB 0.065 32.557 32.500 -0.013 0.000 0.717 255 K HN 0.184 nan 8.250 nan 0.000 0.442 256 Q N -0.100 119.689 119.800 -0.018 0.000 2.124 256 Q HA -0.139 4.256 4.340 0.092 0.000 0.202 256 Q C 2.158 178.092 176.000 -0.111 0.000 0.977 256 Q CA 1.449 57.235 55.803 -0.029 0.000 0.850 256 Q CB 0.036 28.791 28.738 0.029 0.000 0.901 256 Q HN 0.278 nan 8.270 nan 0.000 0.429 257 R N 0.323 120.755 120.500 -0.114 0.000 2.075 257 R HA -0.143 4.252 4.340 0.092 0.000 0.232 257 R C 2.284 178.482 176.300 -0.170 0.000 1.126 257 R CA 1.363 57.356 56.100 -0.178 0.000 0.963 257 R CB -0.093 30.141 30.300 -0.110 0.000 0.858 257 R HN 0.308 nan 8.270 nan 0.000 0.435 258 Q N -0.270 119.459 119.800 -0.119 0.000 2.084 258 Q HA -0.141 4.254 4.340 0.092 0.000 0.202 258 Q C 2.251 178.185 176.000 -0.111 0.000 0.978 258 Q CA 1.731 57.466 55.803 -0.113 0.000 0.844 258 Q CB -0.091 28.595 28.738 -0.088 0.000 0.898 258 Q HN 0.205 nan 8.270 nan 0.000 0.426 259 S N 0.478 116.120 115.700 -0.096 0.000 2.355 259 S HA -0.108 4.417 4.470 0.092 0.000 0.222 259 S C 1.819 176.383 174.600 -0.060 0.000 1.031 259 S CA 0.633 58.790 58.200 -0.072 0.000 0.993 259 S CB -0.272 62.903 63.200 -0.040 0.000 0.859 259 S HN 0.392 nan 8.310 nan 0.000 0.453 260 L N 2.000 123.147 121.223 -0.127 0.000 2.012 260 L HA -0.064 4.330 4.340 0.092 0.000 0.210 260 L C 2.490 179.314 176.870 -0.077 0.000 1.073 260 L CA 2.207 56.941 54.840 -0.176 0.000 0.748 260 L CB -1.309 40.486 42.059 -0.440 0.000 0.891 260 L HN 0.420 nan 8.230 nan 0.000 0.431 261 R N 0.216 120.657 120.500 -0.098 0.000 2.083 261 R HA -0.251 4.144 4.340 0.092 0.000 0.237 261 R C 2.494 178.816 176.300 0.036 0.000 1.137 261 R CA 2.162 58.243 56.100 -0.031 0.000 0.951 261 R CB -0.233 29.918 30.300 -0.248 0.000 0.851 261 R HN 0.388 nan 8.270 nan 0.000 0.434 262 K N 0.080 120.473 120.400 -0.011 0.000 2.057 262 K HA -0.142 4.233 4.320 0.092 0.000 0.207 262 K C 2.124 178.800 176.600 0.126 0.000 1.049 262 K CA 1.808 58.111 56.287 0.026 0.000 0.931 262 K CB -0.054 32.422 32.500 -0.041 0.000 0.714 262 K HN 0.208 nan 8.250 nan 0.000 0.440 263 M N 0.332 120.021 119.600 0.148 0.000 2.117 263 M HA -0.160 4.375 4.480 0.092 0.000 0.262 263 M C 2.144 178.537 176.300 0.154 0.000 1.065 263 M CA 1.264 56.677 55.300 0.188 0.000 1.114 263 M CB -0.084 32.608 32.600 0.153 0.000 1.361 263 M HN 0.018 nan 8.290 nan 0.000 0.408 264 V N 0.708 120.736 119.914 0.191 0.000 2.343 264 V HA -0.259 3.916 4.120 0.092 0.000 0.247 264 V C 2.189 178.423 176.094 0.233 0.000 1.051 264 V CA 1.695 64.138 62.300 0.238 0.000 1.036 264 V CB -0.517 31.539 31.823 0.388 0.000 0.654 264 V HN 0.410 nan 8.190 nan 0.000 0.451 265 I N 0.172 120.905 120.570 0.272 0.000 2.163 265 I HA -0.256 3.969 4.170 0.092 0.000 0.243 265 I C 2.300 178.497 176.117 0.134 0.000 1.085 265 I CA 1.754 63.181 61.300 0.212 0.000 1.347 265 I CB -0.536 37.560 38.000 0.159 0.000 1.044 265 I HN 0.310 nan 8.210 nan 0.000 0.408 266 D N 0.829 121.305 120.400 0.126 0.000 2.149 266 D HA -0.151 4.544 4.640 0.092 0.000 0.198 266 D C 2.216 178.554 176.300 0.063 0.000 0.990 266 D CA 1.393 55.452 54.000 0.098 0.000 0.839 266 D CB -0.185 40.694 40.800 0.132 0.000 0.948 266 D HN 0.367 nan 8.370 nan 0.000 0.460 267 I N 0.156 120.765 120.570 0.065 0.000 2.193 267 I HA -0.196 4.029 4.170 0.092 0.000 0.240 267 I C 2.372 178.515 176.117 0.043 0.000 1.084 267 I CA 0.562 61.882 61.300 0.033 0.000 1.365 267 I CB -0.094 37.919 38.000 0.021 0.000 1.064 267 I HN -0.123 nan 8.210 nan 0.000 0.410 268 V N 1.009 120.967 119.914 0.073 0.000 2.427 268 V HA -0.237 3.938 4.120 0.092 0.000 0.248 268 V C 2.360 178.505 176.094 0.085 0.000 1.051 268 V CA 1.478 63.835 62.300 0.095 0.000 1.048 268 V CB -0.495 31.393 31.823 0.108 0.000 0.666 268 V HN 0.367 nan 8.190 nan 0.000 0.456 269 L N 0.297 121.558 121.223 0.063 0.000 2.131 269 L HA -0.139 4.256 4.340 0.092 0.000 0.210 269 L C 2.584 179.466 176.870 0.021 0.000 1.092 269 L CA 1.408 56.270 54.840 0.036 0.000 0.759 269 L CB -0.668 41.409 42.059 0.029 0.000 0.903 269 L HN 0.378 nan 8.230 nan 0.000 0.435 270 A N -0.259 122.568 122.820 0.011 0.000 2.168 270 A HA -0.134 4.241 4.320 0.092 0.000 0.215 270 A C 2.252 179.798 177.584 -0.063 0.000 1.152 270 A CA 1.576 53.591 52.037 -0.036 0.000 0.716 270 A CB -0.711 18.262 19.000 -0.044 0.000 0.794 270 A HN 0.519 nan 8.150 nan 0.000 0.465 271 T N -2.274 112.295 114.554 0.023 0.000 3.118 271 T HA -0.012 4.393 4.350 0.092 0.000 0.260 271 T C 0.579 175.348 174.700 0.114 0.000 1.139 271 T CA 0.398 62.556 62.100 0.095 0.000 1.085 271 T CB -0.464 68.520 68.868 0.195 0.000 0.934 271 T HN 0.337 nan 8.240 nan 0.000 0.518 272 D N 1.149 121.589 120.400 0.066 0.000 2.434 272 D HA 0.066 4.761 4.640 0.092 0.000 0.252 272 D C 0.908 177.247 176.300 0.065 0.000 1.185 272 D CA -0.152 53.888 54.000 0.067 0.000 0.886 272 D CB 0.792 41.611 40.800 0.032 0.000 1.148 272 D HN 0.132 nan 8.370 nan 0.000 0.483 273 M N 2.486 122.156 119.600 0.117 0.000 2.446 273 M HA -0.136 4.399 4.480 0.092 0.000 0.263 273 M C 2.108 178.487 176.300 0.131 0.000 1.066 273 M CA 0.825 56.216 55.300 0.153 0.000 1.087 273 M CB -0.390 32.313 32.600 0.172 0.000 1.406 273 M HN 0.467 nan 8.290 nan 0.000 0.459 274 S N 0.085 115.837 115.700 0.087 0.000 2.481 274 S HA -0.069 4.456 4.470 0.092 0.000 0.231 274 S C 1.642 176.279 174.600 0.062 0.000 0.996 274 S CA 0.660 58.904 58.200 0.073 0.000 0.942 274 S CB -0.327 62.902 63.200 0.048 0.000 0.768 274 S HN 0.551 nan 8.310 nan 0.000 0.520 275 K N -0.183 120.240 120.400 0.038 0.000 2.374 275 K HA 0.127 4.502 4.320 0.092 0.000 0.196 275 K C 1.539 178.125 176.600 -0.023 0.000 1.023 275 K CA 0.418 56.703 56.287 -0.004 0.000 1.103 275 K CB -0.149 32.327 32.500 -0.041 0.000 0.848 275 K HN 0.552 nan 8.250 nan 0.000 0.528 276 H N 1.873 120.909 119.070 -0.057 0.000 2.289 276 H HA -0.112 4.499 4.556 0.091 0.000 0.296 276 H C 1.976 177.330 175.328 0.043 0.000 1.091 276 H CA 1.944 57.985 56.048 -0.012 0.000 1.274 276 H CB 0.152 30.006 29.762 0.153 0.000 1.364 276 H HN -0.054 nan 8.280 nan 0.000 0.490 277 M N 0.398 119.962 119.600 -0.060 0.000 2.117 277 M HA -0.150 4.385 4.480 0.092 0.000 0.262 277 M C 1.850 178.085 176.300 -0.108 0.000 1.065 277 M CA 1.206 56.443 55.300 -0.106 0.000 1.114 277 M CB -0.908 31.717 32.600 0.042 0.000 1.361 277 M HN 0.389 nan 8.290 nan 0.000 0.408 278 N N 0.515 119.177 118.700 -0.064 0.000 2.142 278 N HA -0.033 4.762 4.740 0.092 0.000 0.186 278 N C 1.927 177.395 175.510 -0.070 0.000 1.023 278 N CA 0.964 53.984 53.050 -0.050 0.000 0.852 278 N CB -0.421 38.050 38.487 -0.027 0.000 0.998 278 N HN 0.330 nan 8.380 nan 0.000 0.424 279 L N 0.098 121.260 121.223 -0.102 0.000 2.046 279 L HA -0.139 4.256 4.340 0.092 0.000 0.208 279 L C 2.127 178.946 176.870 -0.085 0.000 1.077 279 L CA 0.696 55.481 54.840 -0.093 0.000 0.747 279 L CB -0.268 41.713 42.059 -0.130 0.000 0.896 279 L HN 0.155 nan 8.230 nan 0.000 0.432 280 L N -0.191 120.936 121.223 -0.160 0.000 2.093 280 L HA -0.100 4.295 4.340 0.092 0.000 0.208 280 L C 2.573 179.400 176.870 -0.071 0.000 1.085 280 L CA 1.937 56.695 54.840 -0.136 0.000 0.755 280 L CB -0.739 41.159 42.059 -0.269 0.000 0.904 280 L HN 0.139 nan 8.230 nan 0.000 0.435 281 A N -0.790 121.990 122.820 -0.068 0.000 1.902 281 A HA -0.207 4.168 4.320 0.092 0.000 0.217 281 A C 1.979 179.549 177.584 -0.024 0.000 1.181 281 A CA 1.904 53.921 52.037 -0.034 0.000 0.623 281 A CB -0.752 18.233 19.000 -0.025 0.000 0.818 281 A HN 0.515 nan 8.150 nan 0.000 0.443 282 D N -0.645 119.739 120.400 -0.026 0.000 2.183 282 D HA -0.075 4.620 4.640 0.092 0.000 0.203 282 D C 1.782 178.074 176.300 -0.012 0.000 0.969 282 D CA 0.854 54.844 54.000 -0.017 0.000 0.842 282 D CB -0.253 40.538 40.800 -0.016 0.000 0.957 282 D HN 0.352 nan 8.370 nan 0.000 0.484 283 L N 1.186 122.403 121.223 -0.010 0.000 2.093 283 L HA -0.092 4.303 4.340 0.092 0.000 0.208 283 L C 1.901 178.764 176.870 -0.012 0.000 1.085 283 L CA 1.679 56.521 54.840 0.002 0.000 0.755 283 L CB -0.189 41.886 42.059 0.028 0.000 0.904 283 L HN -0.190 nan 8.230 nan 0.000 0.435 284 K N -1.375 119.017 120.400 -0.013 0.000 2.097 284 K HA -0.112 4.263 4.320 0.092 0.000 0.206 284 K C 1.867 178.456 176.600 -0.018 0.000 1.049 284 K CA 1.776 58.055 56.287 -0.014 0.000 0.933 284 K CB -0.266 32.229 32.500 -0.008 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 T N 1.429 115.973 114.554 -0.016 0.000 2.821 285 T HA -0.134 4.271 4.350 0.092 0.000 0.267 285 T C 1.678 176.364 174.700 -0.023 0.000 1.046 285 T CA 1.159 63.249 62.100 -0.017 0.000 1.139 285 T CB -0.056 68.804 68.868 -0.013 0.000 0.871 285 T HN 0.261 nan 8.240 nan 0.000 0.454 286 M N 0.872 120.457 119.600 -0.026 0.000 2.132 286 M HA -0.072 4.463 4.480 0.092 0.000 0.263 286 M C 2.075 178.345 176.300 -0.050 0.000 1.065 286 M CA 1.393 56.672 55.300 -0.036 0.000 1.122 286 M CB -0.213 32.366 32.600 -0.036 0.000 1.365 286 M HN 0.054 nan 8.290 nan 0.000 0.411 287 V N 0.887 120.769 119.914 -0.053 0.000 2.407 287 V HA -0.262 3.913 4.120 0.092 0.000 0.248 287 V C 1.898 177.960 176.094 -0.053 0.000 1.055 287 V CA 2.125 64.387 62.300 -0.064 0.000 1.049 287 V CB -0.838 30.949 31.823 -0.059 0.000 0.662 287 V HN 0.543 nan 8.190 nan 0.000 0.455 288 E N 0.140 120.316 120.200 -0.040 0.000 2.274 288 E HA -0.116 4.289 4.350 0.092 0.000 0.194 288 E C 1.683 178.262 176.600 -0.035 0.000 0.996 288 E CA 1.483 57.862 56.400 -0.034 0.000 0.840 288 E CB -0.034 29.652 29.700 -0.024 0.000 0.772 288 E HN 0.781 nan 8.360 nan 0.000 0.491 289 T N -1.596 112.936 114.554 -0.037 0.000 3.252 289 T HA 0.164 4.569 4.350 0.092 0.000 0.286 289 T C 0.214 174.888 174.700 -0.043 0.000 1.013 289 T CA -0.631 61.448 62.100 -0.035 0.000 0.914 289 T CB 0.033 68.885 68.868 -0.028 0.000 1.131 289 T HN -0.103 nan 8.240 nan 0.000 0.529 290 K N 2.169 122.537 120.400 -0.053 0.000 2.524 290 K HA 0.073 4.447 4.320 0.092 0.000 0.279 290 K C -0.593 175.972 176.600 -0.060 0.000 0.993 290 K CA 0.297 56.545 56.287 -0.064 0.000 1.030 290 K CB 0.361 32.814 32.500 -0.078 0.000 0.891 290 K HN 0.242 nan 8.250 nan 0.000 0.488 291 K N 3.780 124.143 120.400 -0.062 0.000 2.376 291 K HA 0.348 4.723 4.320 0.092 0.000 0.257 291 K C -1.091 175.470 176.600 -0.065 0.000 0.939 291 K CA -0.964 55.289 56.287 -0.057 0.000 0.809 291 K CB 1.914 34.385 32.500 -0.049 0.000 1.121 291 K HN 0.526 nan 8.250 nan 0.000 0.425 292 V N -1.221 118.657 119.914 -0.060 0.000 3.130 292 V HA 0.564 4.739 4.120 0.092 0.000 0.310 292 V C 0.194 176.257 176.094 -0.052 0.000 1.158 292 V CA -0.974 61.288 62.300 -0.063 0.000 1.029 292 V CB 1.414 33.198 31.823 -0.065 0.000 1.057 292 V HN 0.877 nan 8.190 nan 0.000 0.436 293 T N -0.552 113.972 114.554 -0.051 0.000 2.729 293 T HA 0.263 4.667 4.350 0.092 0.000 0.298 293 T C 1.434 176.112 174.700 -0.036 0.000 1.013 293 T CA 0.426 62.501 62.100 -0.042 0.000 0.957 293 T CB 0.752 69.596 68.868 -0.041 0.000 1.130 293 T HN 1.816 nan 8.240 nan 0.000 0.526 294 S N -0.442 115.240 115.700 -0.030 0.000 2.474 294 S HA -0.053 4.472 4.470 0.092 0.000 0.235 294 S C 1.796 176.382 174.600 -0.024 0.000 0.997 294 S CA 0.701 58.885 58.200 -0.026 0.000 0.949 294 S CB -0.755 62.432 63.200 -0.021 0.000 0.766 294 S HN 0.627 nan 8.310 nan 0.000 0.517 295 S N 0.472 116.156 115.700 -0.026 0.000 2.575 295 S HA 0.473 4.998 4.470 0.092 0.000 0.215 295 S C 1.384 175.968 174.600 -0.026 0.000 0.966 295 S CA 0.269 58.455 58.200 -0.023 0.000 0.911 295 S CB 0.135 63.321 63.200 -0.023 0.000 0.780 295 S HN 1.041 nan 8.310 nan 0.000 0.514 296 G N 1.184 109.965 108.800 -0.033 0.000 2.141 296 G HA2 -0.236 3.779 3.960 0.092 0.000 0.242 296 G HA3 -0.236 3.779 3.960 0.092 0.000 0.242 296 G C 0.087 174.954 174.900 -0.055 0.000 0.982 296 G CA -0.040 45.037 45.100 -0.039 0.000 0.662 296 G HN 0.398 nan 8.290 nan 0.000 0.527 297 V N 1.422 121.302 119.914 -0.057 0.000 2.583 297 V HA 0.491 4.666 4.120 0.092 0.000 0.287 297 V C 1.091 177.130 176.094 -0.091 0.000 1.051 297 V CA -0.700 61.556 62.300 -0.073 0.000 1.010 297 V CB 1.495 33.279 31.823 -0.065 0.000 0.988 297 V HN 0.367 nan 8.190 nan 0.000 0.478 298 L N 5.993 127.145 121.223 -0.117 0.000 2.453 298 L HA 0.260 4.655 4.340 0.092 0.000 0.272 298 L C -0.162 176.625 176.870 -0.138 0.000 1.182 298 L CA 0.605 55.364 54.840 -0.133 0.000 0.858 298 L CB 0.381 42.342 42.059 -0.164 0.000 1.120 298 L HN 0.479 nan 8.230 nan 0.000 0.474 299 L N 6.786 127.940 121.223 -0.115 0.000 2.301 299 L HA 0.436 4.831 4.340 0.092 0.000 0.278 299 L C -0.904 175.906 176.870 -0.100 0.000 1.022 299 L CA -0.257 54.520 54.840 -0.103 0.000 0.854 299 L CB 0.611 42.626 42.059 -0.074 0.000 1.226 299 L HN 0.438 nan 8.230 nan 0.000 0.429 300 L N 2.664 123.814 121.223 -0.123 0.000 2.325 300 L HA 0.391 4.786 4.340 0.092 0.000 0.281 300 L C 0.175 177.005 176.870 -0.066 0.000 1.004 300 L CA -0.300 54.482 54.840 -0.096 0.000 0.823 300 L CB 2.129 44.110 42.059 -0.130 0.000 1.236 300 L HN 0.420 nan 8.230 nan 0.000 0.415 301 D N 1.533 121.914 120.400 -0.032 0.000 2.652 301 D HA -0.011 4.684 4.640 0.092 0.000 0.261 301 D C 0.576 176.890 176.300 0.024 0.000 1.024 301 D CA 0.454 54.449 54.000 -0.008 0.000 0.958 301 D CB 0.543 41.340 40.800 -0.006 0.000 1.113 301 D HN 0.616 nan 8.370 nan 0.000 0.471 302 N N -0.649 118.071 118.700 0.033 0.000 2.463 302 N HA -0.040 4.755 4.740 0.092 0.000 0.270 302 N C 0.530 176.103 175.510 0.104 0.000 1.205 302 N CA -0.492 52.603 53.050 0.074 0.000 0.974 302 N CB 0.807 39.334 38.487 0.066 0.000 1.197 302 N HN 0.110 nan 8.380 nan 0.000 0.504 303 Y N 0.989 121.308 120.300 0.033 0.000 2.165 303 Y HA -0.245 4.360 4.550 0.093 0.000 0.286 303 Y C 2.855 178.784 175.900 0.048 0.000 1.155 303 Y CA 1.944 60.071 58.100 0.045 0.000 1.164 303 Y CB -0.456 38.025 38.460 0.034 0.000 0.978 303 Y HN 0.721 nan 8.280 nan 0.000 0.513 304 S N -0.254 115.486 115.700 0.067 0.000 2.370 304 S HA -0.209 4.316 4.470 0.092 0.000 0.226 304 S C 1.706 176.266 174.600 -0.067 0.000 1.033 304 S CA 1.940 60.138 58.200 -0.002 0.000 1.011 304 S CB -0.442 62.790 63.200 0.053 0.000 0.852 304 S HN 0.613 nan 8.310 nan 0.000 0.457 305 D N 0.448 120.827 120.400 -0.036 0.000 2.162 305 D HA 0.023 4.718 4.640 0.092 0.000 0.203 305 D C 2.306 178.596 176.300 -0.017 0.000 0.967 305 D CA 0.726 54.711 54.000 -0.025 0.000 0.840 305 D CB -0.262 40.529 40.800 -0.015 0.000 0.972 305 D HN 0.412 nan 8.370 nan 0.000 0.482 306 R N 0.197 120.680 120.500 -0.028 0.000 2.073 306 R HA -0.066 4.329 4.340 0.092 0.000 0.234 306 R C 2.278 178.585 176.300 0.012 0.000 1.134 306 R CA 0.640 56.790 56.100 0.083 0.000 0.952 306 R CB -0.315 30.045 30.300 0.100 0.000 0.850 306 R HN 0.099 nan 8.270 nan 0.000 0.433 307 I N 1.273 121.672 120.570 -0.286 0.000 2.394 307 I HA -0.242 3.983 4.170 0.092 0.000 0.251 307 I C 2.489 178.526 176.117 -0.133 0.000 1.136 307 I CA 1.391 62.498 61.300 -0.321 0.000 1.425 307 I CB -0.290 37.311 38.000 -0.665 0.000 1.079 307 I HN 0.182 nan 8.210 nan 0.000 0.425 308 Q N 0.221 119.969 119.800 -0.086 0.000 2.084 308 Q HA -0.158 4.237 4.340 0.092 0.000 0.202 308 Q C 2.188 178.213 176.000 0.043 0.000 0.978 308 Q CA 2.206 57.997 55.803 -0.020 0.000 0.844 308 Q CB -0.196 28.535 28.738 -0.012 0.000 0.898 308 Q HN 0.418 nan 8.270 nan 0.000 0.426 309 V N 1.311 121.283 119.914 0.096 0.000 2.358 309 V HA -0.254 3.921 4.120 0.092 0.000 0.246 309 V C 2.556 178.761 176.094 0.184 0.000 1.047 309 V CA 1.321 63.749 62.300 0.215 0.000 1.035 309 V CB -0.517 31.487 31.823 0.303 0.000 0.658 309 V HN 0.311 nan 8.190 nan 0.000 0.452 310 L N -0.673 120.567 121.223 0.028 0.000 2.093 310 L HA -0.228 4.167 4.340 0.092 0.000 0.208 310 L C 2.675 179.502 176.870 -0.071 0.000 1.085 310 L CA 1.589 56.355 54.840 -0.124 0.000 0.755 310 L CB -0.561 41.350 42.059 -0.247 0.000 0.904 310 L HN 0.373 nan 8.230 nan 0.000 0.435 311 Q N -0.295 119.482 119.800 -0.038 0.000 2.050 311 Q HA -0.185 4.210 4.340 0.092 0.000 0.202 311 Q C 2.052 178.047 176.000 -0.008 0.000 0.980 311 Q CA 1.423 57.210 55.803 -0.027 0.000 0.840 311 Q CB -0.106 28.617 28.738 -0.025 0.000 0.898 311 Q HN 0.483 nan 8.270 nan 0.000 0.424 312 N N 0.317 119.033 118.700 0.027 0.000 2.244 312 N HA -0.126 4.669 4.740 0.092 0.000 0.183 312 N C 1.696 177.088 175.510 -0.196 0.000 1.016 312 N CA 0.878 53.947 53.050 0.032 0.000 0.866 312 N CB -0.101 38.473 38.487 0.146 0.000 0.980 312 N HN 0.291 nan 8.380 nan 0.000 0.430 313 M N 0.695 120.157 119.600 -0.229 0.000 2.086 313 M HA -0.130 4.405 4.480 0.092 0.000 0.261 313 M C 1.737 177.801 176.300 -0.393 0.000 1.067 313 M CA 1.418 56.383 55.300 -0.558 0.000 1.116 313 M CB 0.044 32.504 32.600 -0.234 0.000 1.348 313 M HN -0.146 nan 8.290 nan 0.000 0.407 314 V N -0.201 119.588 119.914 -0.208 0.000 2.515 314 V HA -0.257 3.918 4.120 0.092 0.000 0.250 314 V C 2.357 178.370 176.094 -0.134 0.000 1.058 314 V CA 2.151 64.349 62.300 -0.170 0.000 1.064 314 V CB -1.272 30.474 31.823 -0.130 0.000 0.675 314 V HN 0.606 nan 8.190 nan 0.000 0.461 315 H N -0.362 118.592 119.070 -0.194 0.000 2.353 315 H HA -0.172 4.441 4.556 0.095 0.000 0.300 315 H C 2.236 177.455 175.328 -0.182 0.000 1.090 315 H CA 2.109 58.078 56.048 -0.132 0.000 1.327 315 H CB -0.609 29.106 29.762 -0.078 0.000 1.383 315 H HN 0.397 nan 8.280 nan 0.000 0.508 316 C N 0.322 119.342 119.300 -0.466 0.000 2.429 316 C HA 0.004 4.519 4.460 0.092 0.000 0.277 316 C C 3.115 178.004 174.990 -0.168 0.000 1.262 316 C CA 1.032 59.627 59.018 -0.704 0.000 1.733 316 C CB -1.343 25.543 27.740 -1.423 0.000 2.010 316 C HN 0.782 nan 8.230 nan 0.000 0.483 317 A N 0.213 122.948 122.820 -0.143 0.000 1.902 317 A HA -0.232 4.143 4.320 0.092 0.000 0.217 317 A C 1.869 179.414 177.584 -0.066 0.000 1.181 317 A CA 2.294 54.323 52.037 -0.014 0.000 0.623 317 A CB -0.686 18.252 19.000 -0.102 0.000 0.818 317 A HN 0.564 nan 8.150 nan 0.000 0.443 318 D N -0.263 120.078 120.400 -0.097 0.000 2.144 318 D HA -0.065 4.630 4.640 0.092 0.000 0.199 318 D C 1.057 177.421 176.300 0.106 0.000 0.984 318 D CA 0.889 54.894 54.000 0.009 0.000 0.834 318 D CB -0.115 40.723 40.800 0.063 0.000 0.955 318 D HN 0.382 nan 8.370 nan 0.000 0.465 319 L N 0.556 121.804 121.223 0.041 0.000 3.036 319 L HA 0.215 4.610 4.340 0.092 0.000 0.237 319 L C 1.201 178.199 176.870 0.213 0.000 1.319 319 L CA -0.056 54.842 54.840 0.095 0.000 1.112 319 L CB 0.205 42.229 42.059 -0.058 0.000 1.480 319 L HN 0.018 nan 8.230 nan 0.000 0.506 320 S N -3.213 112.577 115.700 0.150 0.000 2.535 320 S HA 0.002 4.527 4.470 0.092 0.000 0.214 320 S C 1.190 175.717 174.600 -0.122 0.000 0.980 320 S CA -0.181 58.099 58.200 0.133 0.000 0.907 320 S CB -0.174 63.135 63.200 0.181 0.000 0.790 320 S HN 0.515 nan 8.310 nan 0.000 0.510 321 N N 3.103 121.710 118.700 -0.155 0.000 2.061 321 N HA -0.060 4.735 4.740 0.092 0.000 0.193 321 N C -1.333 173.954 175.510 -0.371 0.000 1.030 321 N CA 1.512 54.461 53.050 -0.168 0.000 0.856 321 N CB -0.976 37.505 38.487 -0.009 0.000 1.023 321 N HN 0.424 nan 8.380 nan 0.000 0.424 322 P HA -0.064 nan 4.420 nan 0.000 0.230 322 P C 0.916 177.864 177.300 -0.588 0.000 1.158 322 P CA 1.161 63.513 63.100 -1.246 0.000 0.769 322 P CB -0.037 31.228 31.700 -0.724 0.000 0.807 323 T N -5.255 109.072 114.554 -0.378 0.000 3.086 323 T HA 0.153 4.558 4.350 0.092 0.000 0.250 323 T C 0.823 175.537 174.700 0.024 0.000 1.074 323 T CA -0.103 61.856 62.100 -0.236 0.000 0.988 323 T CB -0.219 68.367 68.868 -0.469 0.000 0.988 323 T HN -0.151 nan 8.240 nan 0.000 0.530 324 K N 2.141 122.518 120.400 -0.038 0.000 2.090 324 K HA 0.444 4.819 4.320 0.092 0.000 0.249 324 K C -2.800 173.849 176.600 0.082 0.000 0.995 324 K CA -2.794 53.492 56.287 -0.002 0.000 0.914 324 K CB 0.289 32.764 32.500 -0.042 0.000 1.057 324 K HN 0.026 nan 8.250 nan 0.000 0.462 325 P HA -0.113 nan 4.420 nan 0.000 0.263 325 P C 0.948 178.291 177.300 0.072 0.000 1.168 325 P CA 0.056 63.193 63.100 0.061 0.000 0.759 325 P CB 0.347 32.072 31.700 0.041 0.000 0.782 326 L N 3.954 125.186 121.223 0.014 0.000 2.051 326 L HA -0.264 4.131 4.340 0.092 0.000 0.214 326 L C 2.297 179.105 176.870 -0.104 0.000 1.076 326 L CA 1.957 56.765 54.840 -0.054 0.000 0.758 326 L CB -1.066 40.800 42.059 -0.322 0.000 0.890 326 L HN 0.464 nan 8.230 nan 0.000 0.433 327 Q N -0.905 118.816 119.800 -0.131 0.000 2.152 327 Q HA -0.237 4.158 4.340 0.092 0.000 0.206 327 Q C 2.236 178.184 176.000 -0.088 0.000 0.985 327 Q CA 2.218 57.932 55.803 -0.148 0.000 0.863 327 Q CB -0.137 28.511 28.738 -0.150 0.000 0.904 327 Q HN 0.628 nan 8.270 nan 0.000 0.422 328 L N -0.743 120.497 121.223 0.028 0.000 2.068 328 L HA -0.162 4.233 4.340 0.092 0.000 0.204 328 L C 2.489 179.523 176.870 0.274 0.000 1.076 328 L CA 0.935 55.857 54.840 0.137 0.000 0.753 328 L CB -0.732 41.462 42.059 0.225 0.000 0.910 328 L HN 0.295 nan 8.230 nan 0.000 0.439 329 Y N 1.623 122.049 120.300 0.211 0.000 2.151 329 Y HA -0.266 4.335 4.550 0.085 0.000 0.284 329 Y C 2.664 178.722 175.900 0.263 0.000 1.166 329 Y CA 1.484 59.779 58.100 0.324 0.000 1.163 329 Y CB -0.491 38.119 38.460 0.250 0.000 0.974 329 Y HN 0.036 nan 8.280 nan 0.000 0.511 330 R N -0.176 120.363 120.500 0.065 0.000 2.096 330 R HA -0.186 4.209 4.340 0.092 0.000 0.235 330 R C 2.354 178.614 176.300 -0.067 0.000 1.127 330 R CA 1.735 57.796 56.100 -0.065 0.000 0.968 330 R CB -0.294 29.899 30.300 -0.179 0.000 0.861 330 R HN 0.525 nan 8.270 nan 0.000 0.440 331 Q N -0.784 118.911 119.800 -0.174 0.000 2.079 331 Q HA -0.183 4.212 4.340 0.092 0.000 0.200 331 Q C 1.802 177.670 176.000 -0.221 0.000 0.974 331 Q CA 1.525 57.088 55.803 -0.400 0.000 0.840 331 Q CB -0.109 28.071 28.738 -0.930 0.000 0.898 331 Q HN 0.475 nan 8.270 nan 0.000 0.430 332 W N 0.404 121.796 121.300 0.154 0.000 2.363 332 W HA -0.162 4.530 4.660 0.054 0.000 0.296 332 W C 2.425 179.032 176.519 0.146 0.000 1.212 332 W CA 1.058 58.562 57.345 0.265 0.000 1.260 332 W CB -0.253 29.437 29.460 0.383 0.000 1.131 332 W HN 0.089 nan 8.180 nan 0.000 0.530 333 T N -0.048 114.672 114.554 0.276 0.000 2.708 333 T HA -0.203 4.202 4.350 0.092 0.000 0.266 333 T C 1.080 175.745 174.700 -0.059 0.000 1.037 333 T CA 1.750 63.877 62.100 0.045 0.000 1.146 333 T CB -0.522 68.339 68.868 -0.012 0.000 0.865 333 T HN 0.020 nan 8.240 nan 0.000 0.435 334 D N 0.850 121.224 120.400 -0.043 0.000 2.123 334 D HA -0.047 4.648 4.640 0.092 0.000 0.196 334 D C 2.410 178.648 176.300 -0.103 0.000 0.992 334 D CA 1.004 54.951 54.000 -0.088 0.000 0.833 334 D CB -0.183 40.553 40.800 -0.106 0.000 0.954 334 D HN 0.330 nan 8.370 nan 0.000 0.455 335 R N -0.218 120.262 120.500 -0.033 0.000 2.066 335 R HA -0.046 4.348 4.340 0.092 0.000 0.232 335 R C 2.296 178.568 176.300 -0.046 0.000 1.131 335 R CA 0.511 56.625 56.100 0.023 0.000 0.955 335 R CB -0.305 30.097 30.300 0.170 0.000 0.851 335 R HN 0.127 nan 8.270 nan 0.000 0.432 336 I N 0.619 121.098 120.570 -0.152 0.000 2.315 336 I HA -0.217 4.008 4.170 0.092 0.000 0.248 336 I C 1.829 177.489 176.117 -0.761 0.000 1.117 336 I CA 1.455 62.373 61.300 -0.636 0.000 1.404 336 I CB 0.012 37.374 38.000 -1.063 0.000 1.071 336 I HN 0.118 nan 8.210 nan 0.000 0.419 337 M N -0.396 118.830 119.600 -0.623 0.000 2.229 337 M HA -0.179 4.356 4.480 0.092 0.000 0.264 337 M C 2.187 178.039 176.300 -0.747 0.000 1.063 337 M CA 1.400 56.214 55.300 -0.810 0.000 1.114 337 M CB -1.446 30.724 32.600 -0.717 0.000 1.387 337 M HN 0.386 nan 8.290 nan 0.000 0.420 338 E N 0.493 120.481 120.200 -0.353 0.000 2.077 338 E HA -0.234 4.171 4.350 0.092 0.000 0.193 338 E C 1.960 178.523 176.600 -0.062 0.000 0.989 338 E CA 1.422 57.743 56.400 -0.131 0.000 0.800 338 E CB 0.032 29.701 29.700 -0.053 0.000 0.746 338 E HN 0.583 nan 8.360 nan 0.000 0.452 339 E N -0.755 119.396 120.200 -0.083 0.000 2.072 339 E HA -0.173 4.232 4.350 0.092 0.000 0.191 339 E C 1.854 178.534 176.600 0.135 0.000 0.985 339 E CA 0.972 57.385 56.400 0.021 0.000 0.801 339 E CB -0.085 29.620 29.700 0.008 0.000 0.750 339 E HN 0.247 nan 8.360 nan 0.000 0.452 340 F N 0.122 119.952 119.950 -0.200 0.000 2.102 340 F HA -0.168 4.417 4.527 0.096 0.000 0.298 340 F C 2.094 177.900 175.800 0.011 0.000 1.105 340 F CA 0.860 58.767 58.000 -0.154 0.000 1.239 340 F CB -0.877 37.968 39.000 -0.259 0.000 0.991 340 F HN 0.119 nan 8.300 nan 0.000 0.474 341 F N 0.297 120.321 119.950 0.123 0.000 2.216 341 F HA -0.118 4.465 4.527 0.095 0.000 0.300 341 F C 2.407 178.208 175.800 0.001 0.000 1.085 341 F CA 0.784 58.800 58.000 0.027 0.000 1.326 341 F CB -1.360 37.633 39.000 -0.011 0.000 1.027 341 F HN -0.054 nan 8.300 nan 0.000 0.497 342 R N -0.070 120.540 120.500 0.183 0.000 2.075 342 R HA -0.175 4.220 4.340 0.092 0.000 0.232 342 R C 2.220 178.534 176.300 0.024 0.000 1.126 342 R CA 1.333 57.485 56.100 0.086 0.000 0.963 342 R CB -0.529 29.806 30.300 0.059 0.000 0.858 342 R HN 0.351 nan 8.270 nan 0.000 0.435 343 Q N 0.029 119.818 119.800 -0.018 0.000 2.084 343 Q HA -0.130 4.265 4.340 0.092 0.000 0.202 343 Q C 1.961 177.943 176.000 -0.029 0.000 0.978 343 Q CA 1.843 57.552 55.803 -0.156 0.000 0.844 343 Q CB -0.224 28.372 28.738 -0.237 0.000 0.898 343 Q HN 0.425 nan 8.270 nan 0.000 0.426 344 G N 0.324 109.154 108.800 0.049 0.000 2.432 344 G HA2 -0.241 3.774 3.960 0.092 0.000 0.219 344 G HA3 -0.241 3.774 3.960 0.092 0.000 0.219 344 G C 0.897 175.841 174.900 0.073 0.000 1.135 344 G CA 0.940 46.087 45.100 0.077 0.000 0.767 344 G HN 0.376 nan 8.290 nan 0.000 0.550 345 D N 0.347 120.786 120.400 0.065 0.000 2.144 345 D HA -0.024 4.671 4.640 0.092 0.000 0.200 345 D C 2.689 179.037 176.300 0.080 0.000 0.978 345 D CA 0.437 54.473 54.000 0.060 0.000 0.833 345 D CB -0.148 40.682 40.800 0.050 0.000 0.961 345 D HN 0.211 nan 8.370 nan 0.000 0.470 346 R N 0.697 121.251 120.500 0.090 0.000 2.081 346 R HA -0.078 4.317 4.340 0.092 0.000 0.235 346 R C 2.144 178.570 176.300 0.209 0.000 1.131 346 R CA 0.895 57.086 56.100 0.151 0.000 0.960 346 R CB -0.228 30.172 30.300 0.167 0.000 0.856 346 R HN 0.371 nan 8.270 nan 0.000 0.436 347 E N 0.304 120.641 120.200 0.228 0.000 2.047 347 E HA -0.154 4.251 4.350 0.092 0.000 0.191 347 E C 2.150 178.814 176.600 0.107 0.000 0.987 347 E CA 0.679 57.197 56.400 0.197 0.000 0.799 347 E CB -0.124 29.691 29.700 0.190 0.000 0.752 347 E HN 0.192 nan 8.360 nan 0.000 0.449 348 R N 1.247 121.802 120.500 0.091 0.000 2.096 348 R HA -0.237 4.158 4.340 0.092 0.000 0.240 348 R C 2.018 178.354 176.300 0.059 0.000 1.139 348 R CA 1.833 57.974 56.100 0.068 0.000 0.952 348 R CB -0.067 30.276 30.300 0.071 0.000 0.854 348 R HN 0.194 nan 8.270 nan 0.000 0.436 349 E N -0.246 119.994 120.200 0.067 0.000 2.058 349 E HA -0.189 4.216 4.350 0.092 0.000 0.194 349 E C 1.825 178.453 176.600 0.045 0.000 0.997 349 E CA 1.236 57.669 56.400 0.055 0.000 0.801 349 E CB 0.022 29.760 29.700 0.064 0.000 0.746 349 E HN 0.305 nan 8.360 nan 0.000 0.450 350 R N -0.457 120.074 120.500 0.051 0.000 2.319 350 R HA 0.051 4.446 4.340 0.092 0.000 0.204 350 R C 0.853 177.162 176.300 0.016 0.000 0.954 350 R CA 0.516 56.634 56.100 0.030 0.000 1.066 350 R CB 0.371 30.686 30.300 0.025 0.000 0.991 350 R HN 0.260 nan 8.270 nan 0.000 0.486 351 G N 1.702 110.515 108.800 0.022 0.000 2.179 351 G HA2 -0.310 3.705 3.960 0.092 0.000 0.257 351 G HA3 -0.310 3.705 3.960 0.092 0.000 0.257 351 G C 0.165 175.070 174.900 0.009 0.000 1.010 351 G CA 0.351 45.459 45.100 0.014 0.000 0.736 351 G HN 0.224 nan 8.290 nan 0.000 0.513 352 M N 0.177 119.785 119.600 0.015 0.000 2.359 352 M HA 0.406 4.941 4.480 0.092 0.000 0.322 352 M C 0.501 176.813 176.300 0.021 0.000 1.166 352 M CA -0.685 54.619 55.300 0.006 0.000 1.067 352 M CB 0.674 33.275 32.600 0.000 0.000 1.523 352 M HN -0.033 nan 8.290 nan 0.000 0.467 353 E N 1.930 122.139 120.200 0.013 0.000 2.384 353 E HA 0.187 4.592 4.350 0.092 0.000 0.266 353 E C -0.672 175.947 176.600 0.033 0.000 1.012 353 E CA 0.146 56.557 56.400 0.019 0.000 0.901 353 E CB 0.519 30.225 29.700 0.010 0.000 0.967 353 E HN 0.478 nan 8.360 nan 0.000 0.435 354 I N 2.233 122.824 120.570 0.036 0.000 2.496 354 I HA -0.039 4.186 4.170 0.092 0.000 0.285 354 I C 0.821 176.953 176.117 0.025 0.000 1.080 354 I CA 0.092 61.418 61.300 0.043 0.000 1.404 354 I CB 0.679 38.707 38.000 0.046 0.000 1.403 354 I HN 0.224 nan 8.210 nan 0.000 0.539 355 S N 7.400 123.108 115.700 0.013 0.000 2.579 355 S HA 0.149 4.674 4.470 0.092 0.000 0.275 355 S C -2.180 172.395 174.600 -0.041 0.000 1.345 355 S CA -0.864 57.318 58.200 -0.031 0.000 1.031 355 S CB 0.159 63.309 63.200 -0.084 0.000 0.892 355 S HN 0.390 nan 8.310 nan 0.000 0.529 356 P HA 0.031 nan 4.420 nan 0.000 0.260 356 P C 0.221 177.513 177.300 -0.012 0.000 1.172 356 P CA 0.718 63.807 63.100 -0.018 0.000 0.760 356 P CB -0.085 31.602 31.700 -0.023 0.000 0.773 357 M N 0.026 119.670 119.600 0.074 0.000 2.908 357 M HA -0.243 4.292 4.480 0.092 0.000 0.191 357 M C 0.166 176.638 176.300 0.287 0.000 0.619 357 M CA 0.644 56.053 55.300 0.180 0.000 0.709 357 M CB -2.641 30.082 32.600 0.204 0.000 2.554 357 M HN 0.334 nan 8.290 nan 0.000 0.356 358 C N -0.116 119.296 119.300 0.187 0.000 3.038 358 C HA 0.199 4.714 4.460 0.092 0.000 0.279 358 C C 0.937 176.091 174.990 0.273 0.000 1.276 358 C CA -0.218 58.958 59.018 0.263 0.000 1.697 358 C CB -0.353 27.410 27.740 0.038 0.000 2.032 358 C HN 0.458 nan 8.230 nan 0.000 0.636 359 D N 1.747 122.236 120.400 0.149 0.000 2.411 359 D HA 0.080 4.775 4.640 0.092 0.000 0.225 359 D C 1.360 177.470 176.300 -0.316 0.000 1.156 359 D CA -0.004 53.975 54.000 -0.035 0.000 0.874 359 D CB 0.674 41.480 40.800 0.011 0.000 1.034 359 D HN 0.485 nan 8.370 nan 0.000 0.502 360 K N 3.240 123.163 120.400 -0.795 0.000 2.360 360 K HA -0.157 4.218 4.320 0.092 0.000 0.201 360 K C 0.546 176.680 176.600 -0.777 0.000 1.046 360 K CA 1.008 56.442 56.287 -1.421 0.000 0.945 360 K CB -0.051 31.595 32.500 -1.423 0.000 0.750 360 K HN 0.436 nan 8.250 nan 0.000 0.464 361 H N 0.582 119.488 119.070 -0.274 0.000 2.553 361 H HA 0.180 4.791 4.556 0.093 0.000 0.265 361 H C 0.193 175.464 175.328 -0.094 0.000 0.964 361 H CA 0.311 56.269 56.048 -0.151 0.000 1.156 361 H CB 0.377 30.079 29.762 -0.101 0.000 1.411 361 H HN 0.318 nan 8.280 nan 0.000 0.558 362 N N 0.548 119.243 118.700 -0.008 0.000 2.598 362 N HA 0.278 5.073 4.740 0.092 0.000 0.295 362 N C -0.602 174.927 175.510 0.031 0.000 1.729 362 N CA 0.013 53.075 53.050 0.021 0.000 0.877 362 N CB 1.589 40.098 38.487 0.036 0.000 1.405 362 N HN 0.064 nan 8.380 nan 0.000 0.491 363 A N 0.824 123.659 122.820 0.025 0.000 2.306 363 A HA 0.686 5.061 4.320 0.092 0.000 0.330 363 A C 0.300 177.949 177.584 0.107 0.000 1.146 363 A CA -0.478 51.629 52.037 0.116 0.000 0.827 363 A CB 0.681 19.835 19.000 0.256 0.000 1.178 363 A HN 0.153 nan 8.150 nan 0.000 0.490 364 S N 1.523 117.293 115.700 0.116 0.000 2.395 364 S HA 0.345 4.870 4.470 0.092 0.000 0.207 364 S C 0.469 175.128 174.600 0.097 0.000 1.454 364 S CA -0.438 57.817 58.200 0.092 0.000 1.211 364 S CB 0.407 63.650 63.200 0.072 0.000 1.093 364 S HN 0.514 nan 8.310 nan 0.000 0.472 365 V N 2.259 122.239 119.914 0.110 0.000 2.332 365 V HA -0.195 3.980 4.120 0.092 0.000 0.248 365 V C 2.428 178.550 176.094 0.048 0.000 1.055 365 V CA 2.235 64.580 62.300 0.075 0.000 1.038 365 V CB -0.733 31.143 31.823 0.089 0.000 0.651 365 V HN 0.674 nan 8.190 nan 0.000 0.450 366 E N 0.036 120.295 120.200 0.099 0.000 2.046 366 E HA -0.142 4.263 4.350 0.092 0.000 0.190 366 E C 2.252 178.902 176.600 0.083 0.000 0.982 366 E CA 0.979 57.465 56.400 0.145 0.000 0.800 366 E CB -0.271 29.524 29.700 0.160 0.000 0.756 366 E HN 0.503 nan 8.360 nan 0.000 0.449 367 K N 0.235 120.680 120.400 0.075 0.000 2.097 367 K HA -0.043 4.332 4.320 0.092 0.000 0.206 367 K C 2.255 178.907 176.600 0.086 0.000 1.049 367 K CA 1.258 57.592 56.287 0.078 0.000 0.933 367 K CB -0.074 32.469 32.500 0.072 0.000 0.717 367 K HN -0.032 nan 8.250 nan 0.000 0.442 368 S N 0.833 116.575 115.700 0.069 0.000 2.383 368 S HA -0.111 4.414 4.470 0.092 0.000 0.227 368 S C 1.843 176.495 174.600 0.087 0.000 1.026 368 S CA 0.955 59.199 58.200 0.073 0.000 0.981 368 S CB -0.051 63.174 63.200 0.042 0.000 0.818 368 S HN 0.255 nan 8.310 nan 0.000 0.472 369 Q N 0.735 120.536 119.800 0.001 0.000 2.079 369 Q HA 0.018 4.413 4.340 0.092 0.000 0.200 369 Q C 2.430 178.499 176.000 0.114 0.000 0.974 369 Q CA 0.939 56.739 55.803 -0.004 0.000 0.840 369 Q CB -0.788 27.658 28.738 -0.487 0.000 0.898 369 Q HN 0.417 nan 8.270 nan 0.000 0.430 370 V N 0.335 120.301 119.914 0.088 0.000 2.343 370 V HA -0.187 3.988 4.120 0.092 0.000 0.247 370 V C 2.291 178.478 176.094 0.155 0.000 1.051 370 V CA 1.927 64.302 62.300 0.125 0.000 1.036 370 V CB -1.154 30.736 31.823 0.113 0.000 0.654 370 V HN 0.430 nan 8.190 nan 0.000 0.451 371 G N -0.878 108.046 108.800 0.207 0.000 2.422 371 G HA2 -0.299 3.716 3.960 0.092 0.000 0.218 371 G HA3 -0.299 3.716 3.960 0.092 0.000 0.218 371 G C 1.533 176.670 174.900 0.395 0.000 1.146 371 G CA 0.888 46.184 45.100 0.326 0.000 0.769 371 G HN 0.462 nan 8.290 nan 0.000 0.547 372 F N 1.521 121.559 119.950 0.146 0.000 2.134 372 F HA 0.034 4.614 4.527 0.088 0.000 0.299 372 F C 2.398 178.271 175.800 0.121 0.000 1.097 372 F CA 0.781 58.852 58.000 0.119 0.000 1.264 372 F CB -0.293 38.744 39.000 0.062 0.000 1.001 372 F HN 0.116 nan 8.300 nan 0.000 0.479 373 I N -0.016 120.574 120.570 0.033 0.000 2.202 373 I HA -0.271 3.954 4.170 0.092 0.000 0.242 373 I C 2.045 178.156 176.117 -0.010 0.000 1.091 373 I CA 1.503 62.765 61.300 -0.063 0.000 1.368 373 I CB -0.581 37.438 38.000 0.032 0.000 1.058 373 I HN -0.000 nan 8.210 nan 0.000 0.410 374 D N 0.074 120.462 120.400 -0.019 0.000 2.144 374 D HA -0.186 4.509 4.640 0.092 0.000 0.199 374 D C 1.903 178.065 176.300 -0.229 0.000 0.984 374 D CA 1.754 55.647 54.000 -0.179 0.000 0.834 374 D CB -0.152 40.444 40.800 -0.340 0.000 0.955 374 D HN 0.421 nan 8.370 nan 0.000 0.465 375 Y N -0.890 119.455 120.300 0.076 0.000 2.507 375 Y HA 0.143 4.748 4.550 0.091 0.000 0.263 375 Y C 1.902 177.861 175.900 0.098 0.000 1.093 375 Y CA -0.027 58.131 58.100 0.096 0.000 1.285 375 Y CB 0.762 39.286 38.460 0.106 0.000 1.115 375 Y HN -0.089 nan 8.280 nan 0.000 0.533 376 I N -2.288 118.364 120.570 0.136 0.000 3.623 376 I HA -0.013 4.211 4.170 0.092 0.000 0.253 376 I C 1.896 177.968 176.117 -0.075 0.000 1.144 376 I CA 0.539 61.832 61.300 -0.011 0.000 1.461 376 I CB -0.844 37.062 38.000 -0.156 0.000 1.575 376 I HN -0.132 nan 8.210 nan 0.000 0.445 377 V N 1.424 121.184 119.914 -0.257 0.000 2.307 377 V HA -0.232 3.943 4.120 0.092 0.000 0.245 377 V C 2.560 178.725 176.094 0.118 0.000 1.045 377 V CA 1.964 64.173 62.300 -0.153 0.000 1.024 377 V CB -0.965 30.615 31.823 -0.406 0.000 0.651 377 V HN 0.463 nan 8.190 nan 0.000 0.449 378 H N 0.860 119.939 119.070 0.014 0.000 2.326 378 H HA -0.078 4.532 4.556 0.090 0.000 0.301 378 H C -0.006 175.388 175.328 0.109 0.000 1.081 378 H CA 2.064 58.157 56.048 0.075 0.000 1.334 378 H CB -0.917 28.856 29.762 0.018 0.000 1.385 378 H HN 0.313 nan 8.280 nan 0.000 0.504 379 P HA -0.164 nan 4.420 nan 0.000 0.216 379 P C 1.925 179.272 177.300 0.079 0.000 1.153 379 P CA 0.960 64.137 63.100 0.129 0.000 0.858 379 P CB -0.165 31.636 31.700 0.169 0.000 0.789 380 L N -1.729 119.552 121.223 0.098 0.000 1.994 380 L HA -0.060 4.335 4.340 0.092 0.000 0.208 380 L C 2.071 178.898 176.870 -0.073 0.000 1.071 380 L CA 1.792 56.640 54.840 0.014 0.000 0.745 380 L CB -1.490 40.555 42.059 -0.023 0.000 0.892 380 L HN -0.047 nan 8.230 nan 0.000 0.431 381 W N 0.240 121.503 121.300 -0.063 0.000 2.425 381 W HA -0.099 4.626 4.660 0.109 0.000 0.277 381 W C 2.637 179.111 176.519 -0.076 0.000 1.231 381 W CA 1.317 58.624 57.345 -0.063 0.000 1.248 381 W CB -0.049 29.333 29.460 -0.130 0.000 1.117 381 W HN 0.318 nan 8.180 nan 0.000 0.568 382 E N -0.444 119.750 120.200 -0.010 0.000 2.106 382 E HA -0.167 4.238 4.350 0.092 0.000 0.192 382 E C 1.844 178.460 176.600 0.028 0.000 0.984 382 E CA 1.799 58.160 56.400 -0.066 0.000 0.806 382 E CB -0.061 29.539 29.700 -0.167 0.000 0.750 382 E HN 0.070 nan 8.360 nan 0.000 0.458 383 T N 0.703 115.279 114.554 0.036 0.000 2.777 383 T HA -0.163 4.242 4.350 0.092 0.000 0.266 383 T C 1.247 175.973 174.700 0.043 0.000 1.040 383 T CA 1.022 63.141 62.100 0.032 0.000 1.141 383 T CB -0.461 68.423 68.868 0.027 0.000 0.868 383 T HN 0.431 nan 8.240 nan 0.000 0.444 384 W N 2.229 123.459 121.300 -0.118 0.000 2.335 384 W HA -0.157 4.559 4.660 0.093 0.000 0.311 384 W C 2.478 178.967 176.519 -0.050 0.000 1.213 384 W CA 1.346 58.607 57.345 -0.140 0.000 1.274 384 W CB -0.508 28.757 29.460 -0.325 0.000 1.148 384 W HN 0.300 nan 8.180 nan 0.000 0.498 385 A N 0.644 123.541 122.820 0.127 0.000 1.940 385 A HA -0.251 4.124 4.320 0.092 0.000 0.219 385 A C 1.664 179.235 177.584 -0.021 0.000 1.176 385 A CA 2.172 54.240 52.037 0.052 0.000 0.631 385 A CB -1.015 18.048 19.000 0.106 0.000 0.814 385 A HN 0.251 nan 8.150 nan 0.000 0.446 386 D N -0.642 119.753 120.400 -0.009 0.000 2.144 386 D HA -0.096 4.599 4.640 0.092 0.000 0.200 386 D C 1.831 178.080 176.300 -0.085 0.000 0.978 386 D CA 1.056 55.056 54.000 0.001 0.000 0.833 386 D CB -0.324 40.469 40.800 -0.012 0.000 0.961 386 D HN 0.358 nan 8.370 nan 0.000 0.470 387 L N 0.720 121.819 121.223 -0.206 0.000 2.046 387 L HA -0.120 4.275 4.340 0.092 0.000 0.208 387 L C 1.783 178.458 176.870 -0.326 0.000 1.077 387 L CA 1.330 55.988 54.840 -0.304 0.000 0.747 387 L CB -0.096 41.676 42.059 -0.478 0.000 0.896 387 L HN 0.046 nan 8.230 nan 0.000 0.432 388 V N -3.292 116.386 119.914 -0.394 0.000 3.177 388 V HA 0.203 4.378 4.120 0.092 0.000 0.342 388 V C 0.926 176.945 176.094 -0.125 0.000 1.379 388 V CA -0.713 61.410 62.300 -0.295 0.000 1.191 388 V CB -1.426 30.156 31.823 -0.402 0.000 1.167 388 V HN 0.359 nan 8.190 nan 0.000 0.471 389 H N 4.244 123.221 119.070 -0.154 0.000 3.140 389 H HA 0.105 4.718 4.556 0.095 0.000 0.316 389 H C -1.845 173.438 175.328 -0.075 0.000 0.986 389 H CA 0.187 56.179 56.048 -0.094 0.000 1.397 389 H CB 1.795 31.509 29.762 -0.078 0.000 1.377 389 H HN 0.383 nan 8.280 nan 0.000 0.585 390 P HA 0.128 nan 4.420 nan 0.000 0.276 390 P C 0.146 177.278 177.300 -0.279 0.000 1.585 390 P CA -0.252 62.477 63.100 -0.618 0.000 1.162 390 P CB 0.444 31.792 31.700 -0.586 0.000 1.556 391 D N 1.339 121.642 120.400 -0.161 0.000 2.182 391 D HA -0.106 4.589 4.640 0.092 0.000 0.201 391 D C 1.580 177.826 176.300 -0.089 0.000 0.986 391 D CA 1.264 55.203 54.000 -0.101 0.000 0.847 391 D CB -0.325 40.439 40.800 -0.060 0.000 0.942 391 D HN 0.240 nan 8.370 nan 0.000 0.467 392 A N 0.324 123.104 122.820 -0.067 0.000 2.370 392 A HA 0.041 4.416 4.320 0.092 0.000 0.238 392 A C 1.826 179.363 177.584 -0.079 0.000 1.289 392 A CA 0.006 52.030 52.037 -0.022 0.000 0.885 392 A CB 0.057 19.178 19.000 0.202 0.000 0.961 392 A HN -0.057 nan 8.150 nan 0.000 0.499 393 Q N 1.025 120.753 119.800 -0.119 0.000 2.084 393 Q HA -0.177 4.218 4.340 0.092 0.000 0.202 393 Q C 1.123 177.063 176.000 -0.100 0.000 0.978 393 Q CA 2.266 58.003 55.803 -0.109 0.000 0.844 393 Q CB -0.201 28.458 28.738 -0.132 0.000 0.898 393 Q HN 0.619 nan 8.270 nan 0.000 0.426 394 D N -0.400 119.929 120.400 -0.118 0.000 2.144 394 D HA -0.135 4.560 4.640 0.092 0.000 0.199 394 D C 1.885 178.093 176.300 -0.153 0.000 0.984 394 D CA 1.147 55.082 54.000 -0.109 0.000 0.834 394 D CB -0.081 40.659 40.800 -0.100 0.000 0.955 394 D HN 0.376 nan 8.370 nan 0.000 0.465 395 I N 0.321 120.728 120.570 -0.273 0.000 2.202 395 I HA -0.230 3.995 4.170 0.092 0.000 0.242 395 I C 2.365 178.307 176.117 -0.291 0.000 1.091 395 I CA 0.449 61.498 61.300 -0.419 0.000 1.368 395 I CB -0.086 37.463 38.000 -0.752 0.000 1.058 395 I HN -0.019 nan 8.210 nan 0.000 0.410 396 L N 0.782 121.897 121.223 -0.181 0.000 2.131 396 L HA -0.220 4.175 4.340 0.092 0.000 0.210 396 L C 1.886 178.739 176.870 -0.028 0.000 1.092 396 L CA 1.917 56.706 54.840 -0.087 0.000 0.759 396 L CB -0.697 41.350 42.059 -0.020 0.000 0.903 396 L HN 0.172 nan 8.230 nan 0.000 0.435 397 D N -1.407 118.972 120.400 -0.035 0.000 2.117 397 D HA -0.145 4.550 4.640 0.092 0.000 0.198 397 D C 2.064 178.369 176.300 0.009 0.000 0.982 397 D CA 1.731 55.730 54.000 -0.001 0.000 0.828 397 D CB -0.167 40.627 40.800 -0.009 0.000 0.967 397 D HN 0.315 nan 8.370 nan 0.000 0.464 398 T N 1.196 115.740 114.554 -0.016 0.000 2.777 398 T HA -0.111 4.294 4.350 0.092 0.000 0.266 398 T C 1.898 176.609 174.700 0.018 0.000 1.040 398 T CA 0.405 62.512 62.100 0.011 0.000 1.141 398 T CB -0.280 68.600 68.868 0.021 0.000 0.868 398 T HN 0.028 nan 8.240 nan 0.000 0.444 399 L N 1.598 122.799 121.223 -0.037 0.000 2.012 399 L HA -0.086 4.309 4.340 0.092 0.000 0.210 399 L C 2.223 179.141 176.870 0.080 0.000 1.073 399 L CA 1.865 56.690 54.840 -0.026 0.000 0.748 399 L CB -0.659 41.348 42.059 -0.086 0.000 0.891 399 L HN 0.256 nan 8.230 nan 0.000 0.431 400 E N -0.731 119.526 120.200 0.094 0.000 2.106 400 E HA -0.201 4.204 4.350 0.092 0.000 0.192 400 E C 1.787 178.451 176.600 0.108 0.000 0.984 400 E CA 1.137 57.594 56.400 0.096 0.000 0.806 400 E CB -0.137 29.614 29.700 0.086 0.000 0.750 400 E HN 0.552 nan 8.360 nan 0.000 0.458 401 D N 0.639 121.102 120.400 0.105 0.000 2.117 401 D HA -0.131 4.564 4.640 0.092 0.000 0.197 401 D C 1.610 178.032 176.300 0.203 0.000 0.987 401 D CA 0.878 54.953 54.000 0.125 0.000 0.829 401 D CB -0.299 40.556 40.800 0.092 0.000 0.961 401 D HN 0.090 nan 8.370 nan 0.000 0.460 402 N N 0.463 119.305 118.700 0.236 0.000 2.216 402 N HA -0.108 4.687 4.740 0.092 0.000 0.183 402 N C 1.750 177.566 175.510 0.511 0.000 1.017 402 N CA 0.358 53.652 53.050 0.406 0.000 0.861 402 N CB -0.176 38.602 38.487 0.485 0.000 0.986 402 N HN 0.145 nan 8.380 nan 0.000 0.428 403 R N 1.650 122.356 120.500 0.344 0.000 2.092 403 R HA -0.068 4.327 4.340 0.092 0.000 0.231 403 R C 1.747 178.196 176.300 0.248 0.000 1.119 403 R CA 1.110 57.384 56.100 0.290 0.000 0.970 403 R CB -0.184 30.205 30.300 0.148 0.000 0.864 403 R HN 0.378 nan 8.270 nan 0.000 0.440 404 E N -0.904 119.419 120.200 0.204 0.000 2.110 404 E HA -0.219 4.186 4.350 0.092 0.000 0.193 404 E C 1.731 178.434 176.600 0.173 0.000 0.988 404 E CA 1.344 57.834 56.400 0.151 0.000 0.804 404 E CB -0.320 29.455 29.700 0.126 0.000 0.745 404 E HN 0.438 nan 8.360 nan 0.000 0.458 405 W N 0.021 121.366 121.300 0.074 0.000 2.408 405 W HA -0.188 4.538 4.660 0.111 0.000 0.311 405 W C 1.740 178.251 176.519 -0.013 0.000 1.190 405 W CA 1.514 58.861 57.345 0.003 0.000 1.321 405 W CB -0.566 28.868 29.460 -0.044 0.000 1.143 405 W HN 0.097 nan 8.180 nan 0.000 0.501 406 Y N 0.847 121.264 120.300 0.196 0.000 2.165 406 Y HA -0.331 4.270 4.550 0.086 0.000 0.286 406 Y C 2.708 178.518 175.900 -0.151 0.000 1.155 406 Y CA 2.457 60.536 58.100 -0.035 0.000 1.164 406 Y CB -1.137 37.428 38.460 0.175 0.000 0.978 406 Y HN 0.070 nan 8.280 nan 0.000 0.513 407 Q N 0.350 120.201 119.800 0.085 0.000 2.124 407 Q HA -0.166 4.229 4.340 0.092 0.000 0.202 407 Q C 2.313 178.263 176.000 -0.084 0.000 0.977 407 Q CA 2.057 57.871 55.803 0.017 0.000 0.850 407 Q CB -0.521 28.240 28.738 0.038 0.000 0.901 407 Q HN 0.435 nan 8.270 nan 0.000 0.429 408 S N -1.336 114.262 115.700 -0.170 0.000 2.447 408 S HA -0.122 4.403 4.470 0.092 0.000 0.233 408 S C 1.801 176.220 174.600 -0.302 0.000 1.006 408 S CA 1.278 59.346 58.200 -0.220 0.000 0.957 408 S CB -0.868 62.190 63.200 -0.236 0.000 0.773 408 S HN 0.580 nan 8.310 nan 0.000 0.507 409 T N -0.408 113.891 114.554 -0.425 0.000 3.113 409 T HA 0.325 4.730 4.350 0.092 0.000 0.256 409 T C 0.571 175.161 174.700 -0.184 0.000 1.131 409 T CA -0.171 61.698 62.100 -0.385 0.000 1.074 409 T CB -0.726 67.802 68.868 -0.567 0.000 0.944 409 T HN 0.457 nan 8.240 nan 0.000 0.516 410 I N 4.108 124.605 120.570 -0.120 0.000 2.312 410 I HA 0.321 4.546 4.170 0.092 0.000 0.291 410 I C -1.826 174.260 176.117 -0.052 0.000 1.031 410 I CA -2.514 58.753 61.300 -0.055 0.000 1.293 410 I CB 0.893 38.883 38.000 -0.016 0.000 1.403 410 I HN 0.095 nan 8.210 nan 0.000 0.484 411 P HA 0.085 nan 4.420 nan 0.000 0.273 411 P C -0.794 176.494 177.300 -0.020 0.000 1.250 411 P CA -0.440 62.640 63.100 -0.034 0.000 0.793 411 P CB 0.840 32.524 31.700 -0.027 0.000 1.011 412 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 412 Q HA 0.000 4.395 4.340 0.092 0.000 0.214 412 Q CA 0.000 55.797 55.803 -0.009 0.000 1.022 412 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 412 Q HN 0.000 nan 8.270 nan 0.000 0.481