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 1qgn_1_D DATA FIRST_RESID 48 DATA SEQUENCE MKYASFLNSD GSVAIHAGER LGRGIVTDAI TTPVVNTSAY FFNKTSELID DATA SEQUENCE FKEKRRASFE YGRYGNPTTV VLEEKISALE GAESTLLMAS GMCASTVMLL DATA SEQUENCE ALVPAGGHIV TTTDCYRKTR IFIETILPKM GITATVIDPA DVGALELALN DATA SEQUENCE QKKVNLFFTE SPTNPFLRCV DIELVSKLCH EKGALVCIDG TFATPLNQKA DATA SEQUENCE LALGADLVLH SATKFLGGHN DVLAGCISGP LKLVSEIRNL HHILGGALNP DATA SEQUENCE NAAYLIIRGM KTLHLRVQQQ NSTALRMAEI LEAHPKVRHV YYPGLQSHPE DATA SEQUENCE HHIAKKQMTG FGGAVSFEVD GDLLTTAKFV DALKIPYIAP SFGGCESIVD DATA SEQUENCE QPAIMSYWDL SQSDRAKYGI MDNLVRFSFG VEDFDDLKAD ILQALDSI 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 48 M HA 0.000 nan 4.480 nan 0.000 0.227 48 M C 0.000 176.306 176.300 0.010 0.000 1.140 48 M CA 0.000 55.303 55.300 0.004 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N 0.119 120.517 120.400 -0.003 0.000 2.218 49 K HA 0.626 4.946 4.320 -0.001 0.000 0.276 49 K C 0.323 176.926 176.600 0.004 0.000 1.022 49 K CA 0.192 56.481 56.287 0.002 0.000 0.946 49 K CB -0.074 32.412 32.500 -0.024 0.000 1.000 49 K HN 1.947 nan 8.250 nan 0.000 0.468 50 Y N 1.788 122.033 120.300 -0.092 0.000 1.979 50 Y HA -0.031 4.519 4.550 -0.001 0.000 0.262 50 Y C 1.023 176.823 175.900 -0.167 0.000 1.142 50 Y CA 2.619 60.656 58.100 -0.104 0.000 1.096 50 Y CB -0.115 38.281 38.460 -0.106 0.000 0.958 50 Y HN 0.781 nan 8.280 nan 0.000 0.484 51 A N -1.056 121.603 122.820 -0.268 0.000 2.365 51 A HA 0.485 4.804 4.320 -0.001 0.000 0.318 51 A C 0.923 178.235 177.584 -0.452 0.000 1.091 51 A CA -0.023 51.648 52.037 -0.609 0.000 0.763 51 A CB 0.881 19.074 19.000 -1.346 0.000 1.248 51 A HN 0.481 nan 8.150 nan 0.000 0.442 52 S N 0.629 116.150 115.700 -0.297 0.000 2.461 52 S HA -0.079 4.391 4.470 -0.001 0.000 0.228 52 S C 1.007 175.574 174.600 -0.055 0.000 1.005 52 S CA 1.418 59.554 58.200 -0.107 0.000 0.942 52 S CB -0.673 62.528 63.200 0.002 0.000 0.776 52 S HN 1.194 nan 8.310 nan 0.000 0.514 53 F N 0.554 120.493 119.950 -0.018 0.000 2.732 53 F HA 0.574 5.101 4.527 -0.001 0.000 0.303 53 F C 0.080 175.876 175.800 -0.007 0.000 1.110 53 F CA -0.949 57.040 58.000 -0.018 0.000 1.355 53 F CB -0.229 38.751 39.000 -0.034 0.000 1.081 53 F HN 0.001 nan 8.300 nan 0.000 0.565 54 L N 2.326 123.358 121.223 -0.318 0.000 2.366 54 L HA 0.401 4.740 4.340 -0.001 0.000 0.266 54 L C 0.080 176.892 176.870 -0.096 0.000 1.010 54 L CA -0.279 54.457 54.840 -0.174 0.000 0.879 54 L CB 0.996 42.899 42.059 -0.260 0.000 1.228 54 L HN 0.127 nan 8.230 nan 0.000 0.439 55 N N 0.462 119.142 118.700 -0.033 0.000 2.205 55 N HA 0.021 4.761 4.740 -0.001 0.000 0.201 55 N C 0.328 175.829 175.510 -0.016 0.000 1.128 55 N CA 0.068 53.105 53.050 -0.022 0.000 0.867 55 N CB 1.353 39.838 38.487 -0.004 0.000 0.996 55 N HN 0.444 nan 8.380 nan 0.000 0.503 56 S N 0.250 115.941 115.700 -0.015 0.000 2.503 56 S HA 0.243 4.712 4.470 -0.001 0.000 0.301 56 S C 0.448 175.024 174.600 -0.041 0.000 1.087 56 S CA -0.549 57.642 58.200 -0.015 0.000 1.042 56 S CB 1.705 64.908 63.200 0.005 0.000 1.043 56 S HN -0.137 nan 8.310 nan 0.000 0.489 57 D N 3.828 124.202 120.400 -0.043 0.000 2.190 57 D HA -0.051 4.589 4.640 -0.001 0.000 0.200 57 D C 1.902 178.122 176.300 -0.133 0.000 0.992 57 D CA 1.758 55.717 54.000 -0.069 0.000 0.854 57 D CB -0.543 40.229 40.800 -0.047 0.000 0.936 57 D HN 0.768 nan 8.370 nan 0.000 0.462 58 G N -0.103 108.601 108.800 -0.161 0.000 2.404 58 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.215 58 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.215 58 G C 1.865 176.514 174.900 -0.418 0.000 1.174 58 G CA 0.873 45.678 45.100 -0.492 0.000 0.780 58 G HN 0.239 nan 8.290 nan 0.000 0.537 59 S N -0.127 115.480 115.700 -0.155 0.000 2.402 59 S HA -0.071 4.399 4.470 -0.001 0.000 0.229 59 S C 2.462 177.060 174.600 -0.004 0.000 1.021 59 S CA 0.982 59.173 58.200 -0.015 0.000 0.974 59 S CB -0.101 63.125 63.200 0.043 0.000 0.800 59 S HN 0.174 nan 8.310 nan 0.000 0.484 60 V N 1.863 121.731 119.914 -0.077 0.000 2.323 60 V HA -0.123 3.996 4.120 -0.001 0.000 0.244 60 V C 2.642 178.639 176.094 -0.160 0.000 1.041 60 V CA 1.567 63.805 62.300 -0.103 0.000 1.025 60 V CB -1.157 30.607 31.823 -0.098 0.000 0.656 60 V HN 0.522 nan 8.190 nan 0.000 0.451 61 A N -0.373 122.342 122.820 -0.176 0.000 2.032 61 A HA -0.205 4.115 4.320 -0.001 0.000 0.221 61 A C 2.141 179.610 177.584 -0.192 0.000 1.165 61 A CA 2.021 53.950 52.037 -0.179 0.000 0.645 61 A CB -0.510 18.385 19.000 -0.175 0.000 0.807 61 A HN 0.553 nan 8.150 nan 0.000 0.453 62 I N -2.378 118.067 120.570 -0.207 0.000 2.270 62 I HA -0.106 4.064 4.170 -0.001 0.000 0.239 62 I C 2.119 178.039 176.117 -0.329 0.000 1.080 62 I CA 1.246 62.390 61.300 -0.261 0.000 1.383 62 I CB -0.345 37.485 38.000 -0.283 0.000 1.097 62 I HN 0.363 nan 8.210 nan 0.000 0.420 63 H N 0.492 119.501 119.070 -0.103 0.000 2.563 63 H HA 0.345 4.901 4.556 -0.001 0.000 0.264 63 H C 0.909 176.048 175.328 -0.315 0.000 0.957 63 H CA 0.141 56.145 56.048 -0.073 0.000 1.173 63 H CB 0.079 29.895 29.762 0.091 0.000 1.420 63 H HN 0.218 nan 8.280 nan 0.000 0.551 64 A N 0.777 123.316 122.820 -0.468 0.000 2.546 64 A HA 0.376 4.695 4.320 -0.001 0.000 0.243 64 A C 1.634 178.766 177.584 -0.753 0.000 1.063 64 A CA 0.774 52.127 52.037 -1.139 0.000 0.757 64 A CB -0.699 17.909 19.000 -0.653 0.000 0.991 64 A HN 0.685 nan 8.150 nan 0.000 0.503 65 G N 1.697 109.988 108.800 -0.849 0.000 2.179 65 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 65 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 65 G C 0.348 175.262 174.900 0.022 0.000 0.977 65 G CA 0.999 46.007 45.100 -0.153 0.000 0.641 65 G HN 0.828 nan 8.290 nan 0.000 0.533 66 E N -1.780 118.462 120.200 0.070 0.000 3.454 66 E HA 0.183 4.532 4.350 -0.001 0.000 0.208 66 E C 2.033 178.785 176.600 0.253 0.000 1.153 66 E CA -0.101 56.384 56.400 0.141 0.000 1.553 66 E CB -0.069 29.668 29.700 0.062 0.000 1.423 66 E HN 0.087 nan 8.360 nan 0.000 0.662 67 R N 1.774 122.488 120.500 0.357 0.000 2.134 67 R HA -0.101 4.238 4.340 -0.001 0.000 0.248 67 R C 1.854 178.333 176.300 0.298 0.000 1.143 67 R CA 1.609 57.945 56.100 0.393 0.000 0.957 67 R CB -0.552 30.049 30.300 0.503 0.000 0.867 67 R HN 0.176 nan 8.270 nan 0.000 0.441 68 L N -1.199 120.218 121.223 0.323 0.000 2.591 68 L HA 0.297 4.637 4.340 -0.001 0.000 0.228 68 L C 0.601 177.535 176.870 0.106 0.000 1.133 68 L CA 0.197 55.114 54.840 0.128 0.000 0.880 68 L CB 0.015 42.007 42.059 -0.111 0.000 1.033 68 L HN 0.449 nan 8.230 nan 0.000 0.450 69 G N -0.419 108.473 108.800 0.154 0.000 2.329 69 G HA2 0.044 4.003 3.960 -0.001 0.000 0.308 69 G HA3 0.044 4.003 3.960 -0.001 0.000 0.308 69 G C -0.435 174.537 174.900 0.120 0.000 1.587 69 G CA -0.715 44.449 45.100 0.106 0.000 0.978 69 G HN -0.068 nan 8.290 nan 0.000 0.685 70 R N -0.475 120.078 120.500 0.087 0.000 2.412 70 R HA 0.440 4.780 4.340 -0.001 0.000 0.212 70 R C 1.935 178.275 176.300 0.067 0.000 0.878 70 R CA 1.477 57.628 56.100 0.084 0.000 1.022 70 R CB 0.507 30.854 30.300 0.077 0.000 1.265 70 R HN 1.988 nan 8.270 nan 0.000 0.620 71 G N 0.744 109.570 108.800 0.044 0.000 2.399 71 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 71 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 71 G C -0.098 174.809 174.900 0.011 0.000 1.096 71 G CA -0.027 45.084 45.100 0.018 0.000 0.650 71 G HN 0.209 nan 8.290 nan 0.000 0.512 72 I N 3.579 124.170 120.570 0.035 0.000 2.316 72 I HA 0.481 4.650 4.170 -0.001 0.000 0.286 72 I C 0.894 177.029 176.117 0.030 0.000 1.107 72 I CA -0.533 60.786 61.300 0.032 0.000 1.219 72 I CB 0.291 38.323 38.000 0.053 0.000 1.455 72 I HN 0.069 nan 8.210 nan 0.000 0.498 73 V N 7.682 127.607 119.914 0.019 0.000 2.584 73 V HA 0.122 4.242 4.120 -0.001 0.000 0.303 73 V C 0.639 176.747 176.094 0.023 0.000 1.035 73 V CA 0.503 62.816 62.300 0.021 0.000 1.172 73 V CB -0.101 31.729 31.823 0.012 0.000 0.896 73 V HN 0.871 nan 8.190 nan 0.000 0.486 74 T N 1.009 115.580 114.554 0.028 0.000 2.802 74 T HA 0.393 4.743 4.350 -0.001 0.000 0.311 74 T C -0.297 174.421 174.700 0.030 0.000 1.405 74 T CA -0.407 61.709 62.100 0.027 0.000 1.016 74 T CB 1.906 70.791 68.868 0.029 0.000 1.352 74 T HN 0.675 nan 8.240 nan 0.000 0.498 75 D N -0.614 119.802 120.400 0.025 0.000 2.440 75 D HA 0.398 5.038 4.640 -0.001 0.000 0.216 75 D C 0.646 176.964 176.300 0.029 0.000 1.150 75 D CA -0.417 53.599 54.000 0.026 0.000 0.832 75 D CB -0.093 40.718 40.800 0.020 0.000 0.992 75 D HN 0.784 nan 8.370 nan 0.000 0.502 76 A N 0.286 123.125 122.820 0.031 0.000 2.286 76 A HA 0.507 4.827 4.320 -0.001 0.000 0.286 76 A C 1.171 178.783 177.584 0.046 0.000 1.097 76 A CA -0.600 51.457 52.037 0.033 0.000 0.821 76 A CB 0.534 19.550 19.000 0.026 0.000 1.076 76 A HN 0.118 nan 8.150 nan 0.000 0.490 77 I N 0.030 120.630 120.570 0.049 0.000 2.584 77 I HA -0.047 4.122 4.170 -0.001 0.000 0.255 77 I C 1.557 177.713 176.117 0.065 0.000 1.145 77 I CA 1.442 62.778 61.300 0.060 0.000 1.462 77 I CB -0.063 37.970 38.000 0.055 0.000 1.102 77 I HN 0.830 nan 8.210 nan 0.000 0.433 78 T N -2.525 112.071 114.554 0.071 0.000 2.923 78 T HA 0.294 4.644 4.350 -0.001 0.000 0.281 78 T C 0.190 174.957 174.700 0.111 0.000 0.995 78 T CA -0.593 61.570 62.100 0.106 0.000 0.985 78 T CB 1.415 70.380 68.868 0.163 0.000 1.114 78 T HN -0.158 nan 8.240 nan 0.000 0.548 79 T N 3.605 118.260 114.554 0.168 0.000 2.832 79 T HA 0.469 4.819 4.350 -0.001 0.000 0.296 79 T C -2.360 172.394 174.700 0.091 0.000 0.968 79 T CA -0.648 61.535 62.100 0.138 0.000 1.107 79 T CB 0.605 69.567 68.868 0.157 0.000 0.916 79 T HN 0.531 nan 8.240 nan 0.000 0.517 80 P HA 0.287 nan 4.420 nan 0.000 0.279 80 P C -0.886 176.380 177.300 -0.057 0.000 1.239 80 P CA -0.556 62.517 63.100 -0.045 0.000 0.789 80 P CB 0.495 32.184 31.700 -0.018 0.000 0.933 81 V N 4.058 123.884 119.914 -0.147 0.000 2.405 81 V HA 0.075 4.194 4.120 -0.001 0.000 0.264 81 V C 0.459 176.513 176.094 -0.067 0.000 1.048 81 V CA -0.331 61.900 62.300 -0.116 0.000 0.966 81 V CB 0.910 32.614 31.823 -0.198 0.000 1.015 81 V HN 0.257 nan 8.190 nan 0.000 0.477 82 V N 5.787 125.685 119.914 -0.027 0.000 2.304 82 V HA 0.243 4.363 4.120 -0.001 0.000 0.262 82 V C 0.567 176.640 176.094 -0.035 0.000 1.061 82 V CA -0.492 61.803 62.300 -0.009 0.000 0.872 82 V CB 0.587 32.441 31.823 0.051 0.000 1.077 82 V HN 0.806 nan 8.190 nan 0.000 0.480 83 N N 3.586 122.253 118.700 -0.055 0.000 2.807 83 N HA 0.191 4.930 4.740 -0.001 0.000 0.259 83 N C -0.053 175.397 175.510 -0.100 0.000 1.149 83 N CA 0.194 53.199 53.050 -0.076 0.000 1.042 83 N CB 1.191 39.637 38.487 -0.069 0.000 1.367 83 N HN 0.654 nan 8.380 nan 0.000 0.516 84 T N -1.226 113.238 114.554 -0.150 0.000 2.916 84 T HA 0.273 4.623 4.350 -0.001 0.000 0.305 84 T C 0.913 175.421 174.700 -0.320 0.000 1.119 84 T CA -0.587 61.375 62.100 -0.231 0.000 1.008 84 T CB 0.950 69.629 68.868 -0.315 0.000 1.129 84 T HN 0.255 nan 8.240 nan 0.000 0.480 85 S N 1.800 117.322 115.700 -0.296 0.000 2.511 85 S HA 0.649 5.118 4.470 -0.001 0.000 0.214 85 S C 0.616 174.987 174.600 -0.382 0.000 0.997 85 S CA 0.152 58.153 58.200 -0.331 0.000 0.908 85 S CB 0.232 63.328 63.200 -0.175 0.000 0.803 85 S HN 1.109 nan 8.310 nan 0.000 0.504 86 A N 0.252 122.847 122.820 -0.375 0.000 2.587 86 A HA 0.749 5.069 4.320 -0.001 0.000 0.293 86 A C -1.985 175.298 177.584 -0.502 0.000 1.087 86 A CA -0.854 51.040 52.037 -0.237 0.000 0.692 86 A CB 0.838 19.895 19.000 0.096 0.000 1.291 86 A HN 0.306 nan 8.150 nan 0.000 0.407 87 Y N 0.263 120.609 120.300 0.076 0.000 2.393 87 Y HA 0.587 5.137 4.550 -0.000 0.000 0.341 87 Y C 0.015 175.861 175.900 -0.091 0.000 0.988 87 Y CA -0.667 57.381 58.100 -0.085 0.000 1.078 87 Y CB 1.527 39.854 38.460 -0.221 0.000 1.203 87 Y HN 0.727 nan 8.280 nan 0.000 0.453 88 F N 0.393 120.316 119.950 -0.044 0.000 2.411 88 F HA 0.877 5.403 4.527 -0.001 0.000 0.324 88 F C -1.503 174.148 175.800 -0.248 0.000 1.086 88 F CA -1.776 56.224 58.000 0.001 0.000 1.028 88 F CB 0.729 39.755 39.000 0.043 0.000 1.284 88 F HN 0.153 nan 8.300 nan 0.000 0.501 89 F N 0.666 120.797 119.950 0.302 0.000 2.546 89 F HA 0.422 4.949 4.527 -0.001 0.000 0.320 89 F C 1.061 177.042 175.800 0.302 0.000 1.076 89 F CA -1.012 57.087 58.000 0.164 0.000 0.928 89 F CB 1.456 40.512 39.000 0.094 0.000 1.189 89 F HN 0.472 nan 8.300 nan 0.000 0.465 90 N N 1.251 120.168 118.700 0.361 0.000 2.216 90 N HA -0.063 4.677 4.740 -0.001 0.000 0.183 90 N C -0.416 175.215 175.510 0.201 0.000 1.017 90 N CA 0.994 54.209 53.050 0.274 0.000 0.861 90 N CB 0.118 38.719 38.487 0.190 0.000 0.986 90 N HN 0.609 nan 8.380 nan 0.000 0.428 91 K N -1.914 118.605 120.400 0.199 0.000 2.562 91 K HA 0.355 4.675 4.320 -0.001 0.000 0.267 91 K C 0.092 176.764 176.600 0.120 0.000 0.938 91 K CA -0.581 55.786 56.287 0.134 0.000 0.840 91 K CB 0.901 33.459 32.500 0.095 0.000 1.390 91 K HN -0.363 nan 8.250 nan 0.000 0.428 92 T N 0.223 114.820 114.554 0.071 0.000 2.714 92 T HA -0.306 4.044 4.350 -0.001 0.000 0.268 92 T C 1.897 176.617 174.700 0.034 0.000 1.036 92 T CA 2.440 64.556 62.100 0.028 0.000 1.148 92 T CB -0.352 68.524 68.868 0.013 0.000 0.856 92 T HN 0.767 nan 8.240 nan 0.000 0.462 93 S N 1.651 117.382 115.700 0.052 0.000 2.359 93 S HA -0.247 4.222 4.470 -0.001 0.000 0.223 93 S C 1.943 176.590 174.600 0.080 0.000 1.039 93 S CA 1.808 60.040 58.200 0.053 0.000 1.042 93 S CB -0.447 62.785 63.200 0.053 0.000 0.915 93 S HN 0.670 nan 8.310 nan 0.000 0.439 94 E N 0.507 120.780 120.200 0.122 0.000 2.204 94 E HA -0.080 4.270 4.350 -0.001 0.000 0.195 94 E C 2.072 178.829 176.600 0.261 0.000 0.990 94 E CA 1.085 57.597 56.400 0.186 0.000 0.821 94 E CB -0.320 29.507 29.700 0.211 0.000 0.750 94 E HN 0.532 nan 8.360 nan 0.000 0.477 95 L N 0.904 122.216 121.223 0.147 0.000 2.093 95 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 95 L C 1.926 178.815 176.870 0.032 0.000 1.085 95 L CA 1.474 56.247 54.840 -0.112 0.000 0.755 95 L CB -0.110 41.678 42.059 -0.450 0.000 0.904 95 L HN 0.071 nan 8.230 nan 0.000 0.435 96 I N -0.565 120.019 120.570 0.024 0.000 2.286 96 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 96 I C 2.085 178.221 176.117 0.032 0.000 1.104 96 I CA 1.053 62.356 61.300 0.006 0.000 1.397 96 I CB -0.506 37.493 38.000 -0.001 0.000 1.072 96 I HN 0.247 nan 8.210 nan 0.000 0.417 97 D N 0.946 121.395 120.400 0.082 0.000 2.127 97 D HA -0.274 4.366 4.640 -0.001 0.000 0.190 97 D C 1.929 178.294 176.300 0.108 0.000 1.000 97 D CA 1.598 55.650 54.000 0.087 0.000 0.839 97 D CB -0.559 40.310 40.800 0.115 0.000 0.955 97 D HN 0.286 nan 8.370 nan 0.000 0.446 98 F N 1.902 121.893 119.950 0.068 0.000 2.120 98 F HA -0.227 4.300 4.527 -0.001 0.000 0.300 98 F C 1.855 177.683 175.800 0.045 0.000 1.095 98 F CA 1.467 59.520 58.000 0.089 0.000 1.249 98 F CB -0.089 39.056 39.000 0.242 0.000 0.995 98 F HN -0.201 nan 8.300 nan 0.000 0.480 99 K N 0.706 120.885 120.400 -0.368 0.000 2.283 99 K HA -0.099 4.221 4.320 -0.001 0.000 0.202 99 K C 1.182 177.604 176.600 -0.297 0.000 1.048 99 K CA 1.259 57.257 56.287 -0.482 0.000 0.948 99 K CB -0.419 31.944 32.500 -0.228 0.000 0.742 99 K HN 0.559 nan 8.250 nan 0.000 0.458 100 E N 0.712 120.809 120.200 -0.171 0.000 2.437 100 E HA 0.046 4.396 4.350 -0.001 0.000 0.195 100 E C -0.545 176.002 176.600 -0.089 0.000 1.029 100 E CA -0.236 56.100 56.400 -0.107 0.000 0.948 100 E CB 0.300 29.966 29.700 -0.056 0.000 1.082 100 E HN -0.069 nan 8.360 nan 0.000 0.456 101 K N 0.456 120.778 120.400 -0.129 0.000 3.071 101 K HA -0.222 4.097 4.320 -0.001 0.000 0.265 101 K C 0.645 177.238 176.600 -0.011 0.000 1.060 101 K CA 0.441 56.685 56.287 -0.071 0.000 0.767 101 K CB -1.324 31.138 32.500 -0.063 0.000 1.241 101 K HN 0.141 nan 8.250 nan 0.000 0.486 102 R N -0.557 119.952 120.500 0.015 0.000 2.365 102 R HA 0.188 4.528 4.340 -0.001 0.000 0.223 102 R C 0.572 176.910 176.300 0.063 0.000 0.899 102 R CA 0.001 56.121 56.100 0.032 0.000 1.059 102 R CB 0.568 30.884 30.300 0.028 0.000 1.086 102 R HN 0.233 nan 8.270 nan 0.000 0.522 103 R N -0.322 120.247 120.500 0.115 0.000 2.799 103 R HA 0.573 4.912 4.340 -0.001 0.000 0.270 103 R C -1.969 174.454 176.300 0.205 0.000 1.010 103 R CA -0.540 55.644 56.100 0.139 0.000 0.916 103 R CB 1.904 32.315 30.300 0.184 0.000 1.228 103 R HN 0.009 nan 8.270 nan 0.000 0.469 104 A N 1.121 123.988 122.820 0.077 0.000 2.337 104 A HA 0.725 5.045 4.320 -0.001 0.000 0.329 104 A C -1.038 176.406 177.584 -0.232 0.000 1.146 104 A CA -0.377 51.665 52.037 0.009 0.000 0.800 104 A CB 1.697 20.637 19.000 -0.101 0.000 1.220 104 A HN 0.673 nan 8.150 nan 0.000 0.472 105 S N 0.484 115.963 115.700 -0.368 0.000 2.586 105 S HA 0.517 4.986 4.470 -0.001 0.000 0.277 105 S C -0.722 173.514 174.600 -0.607 0.000 1.131 105 S CA -0.462 57.282 58.200 -0.760 0.000 0.848 105 S CB 0.214 62.744 63.200 -1.117 0.000 1.091 105 S HN 0.547 nan 8.310 nan 0.000 0.453 106 F N 2.067 121.714 119.950 -0.505 0.000 2.512 106 F HA 0.340 4.867 4.527 -0.001 0.000 0.296 106 F C 2.075 177.887 175.800 0.021 0.000 1.110 106 F CA 1.084 58.900 58.000 -0.306 0.000 1.446 106 F CB -0.321 38.250 39.000 -0.716 0.000 1.092 106 F HN 0.957 nan 8.300 nan 0.000 0.554 107 E N -0.980 119.289 120.200 0.114 0.000 4.153 107 E HA -0.394 3.956 4.350 -0.001 0.000 0.193 107 E C -0.307 176.683 176.600 0.649 0.000 1.249 107 E CA 1.888 58.529 56.400 0.400 0.000 2.292 107 E CB -1.277 28.742 29.700 0.533 0.000 1.844 107 E HN 0.293 nan 8.360 nan 0.000 0.356 108 Y N -0.041 120.516 120.300 0.429 0.000 2.509 108 Y HA 0.534 5.083 4.550 -0.001 0.000 0.341 108 Y C 1.005 176.930 175.900 0.040 0.000 1.038 108 Y CA 0.123 58.292 58.100 0.115 0.000 1.089 108 Y CB 1.806 40.141 38.460 -0.209 0.000 1.241 108 Y HN 0.180 nan 8.280 nan 0.000 0.468 109 G N 3.117 111.470 108.800 -0.745 0.000 2.450 109 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.220 109 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.220 109 G C 1.444 176.030 174.900 -0.523 0.000 1.130 109 G CA 0.507 45.283 45.100 -0.541 0.000 0.760 109 G HN 0.654 nan 8.290 nan 0.000 0.557 110 R N -0.890 119.127 120.500 -0.805 0.000 2.316 110 R HA 0.003 4.343 4.340 -0.001 0.000 0.202 110 R C 0.903 177.019 176.300 -0.306 0.000 1.029 110 R CA 0.537 56.336 56.100 -0.501 0.000 1.018 110 R CB -0.027 30.014 30.300 -0.432 0.000 0.888 110 R HN 0.519 nan 8.270 nan 0.000 0.471 111 Y N -1.731 118.487 120.300 -0.136 0.000 2.467 111 Y HA 0.424 4.974 4.550 -0.001 0.000 0.250 111 Y C 0.923 176.810 175.900 -0.021 0.000 1.155 111 Y CA -0.143 57.789 58.100 -0.281 0.000 1.249 111 Y CB 1.059 39.364 38.460 -0.258 0.000 1.146 111 Y HN 0.036 nan 8.280 nan 0.000 0.524 112 G N 0.218 108.998 108.800 -0.033 0.000 2.352 112 G HA2 0.266 4.226 3.960 -0.001 0.000 0.302 112 G HA3 0.266 4.226 3.960 -0.001 0.000 0.302 112 G C -2.096 172.230 174.900 -0.956 0.000 1.370 112 G CA -0.945 43.877 45.100 -0.463 0.000 0.918 112 G HN 0.072 nan 8.290 nan 0.000 0.610 113 N N 0.085 117.890 118.700 -1.491 0.000 2.710 113 N HA 0.396 5.136 4.740 -0.001 0.000 0.257 113 N C -2.215 172.900 175.510 -0.658 0.000 1.140 113 N CA -1.037 51.469 53.050 -0.907 0.000 0.953 113 N CB 2.882 41.192 38.487 -0.295 0.000 1.664 113 N HN 0.192 nan 8.380 nan 0.000 0.497 114 P HA -0.126 nan 4.420 nan 0.000 0.215 114 P C 1.183 178.518 177.300 0.058 0.000 1.157 114 P CA 1.811 65.000 63.100 0.148 0.000 0.868 114 P CB -0.016 31.802 31.700 0.196 0.000 0.788 115 T N -2.266 112.302 114.554 0.023 0.000 3.113 115 T HA -0.001 4.349 4.350 -0.001 0.000 0.263 115 T C 1.523 176.230 174.700 0.013 0.000 1.143 115 T CA 1.452 63.573 62.100 0.035 0.000 1.090 115 T CB -0.810 68.082 68.868 0.040 0.000 0.922 115 T HN 0.036 nan 8.240 nan 0.000 0.521 116 T N 0.609 115.139 114.554 -0.039 0.000 3.042 116 T HA 0.089 4.439 4.350 -0.001 0.000 0.245 116 T C 1.997 176.681 174.700 -0.028 0.000 1.029 116 T CA 0.961 63.033 62.100 -0.048 0.000 1.120 116 T CB 0.048 68.861 68.868 -0.091 0.000 0.917 116 T HN 0.395 nan 8.240 nan 0.000 0.467 117 V N 0.697 120.605 119.914 -0.011 0.000 2.407 117 V HA -0.110 4.009 4.120 -0.001 0.000 0.248 117 V C 2.446 178.567 176.094 0.044 0.000 1.055 117 V CA 1.138 63.470 62.300 0.053 0.000 1.049 117 V CB -1.601 30.320 31.823 0.162 0.000 0.662 117 V HN 0.254 nan 8.190 nan 0.000 0.455 118 V N 0.446 120.384 119.914 0.039 0.000 2.252 118 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 118 V C 2.561 178.645 176.094 -0.016 0.000 1.056 118 V CA 2.624 64.937 62.300 0.022 0.000 1.022 118 V CB -0.745 31.094 31.823 0.027 0.000 0.641 118 V HN 0.587 nan 8.190 nan 0.000 0.445 119 L N -0.150 121.060 121.223 -0.023 0.000 2.191 119 L HA -0.141 4.199 4.340 -0.001 0.000 0.212 119 L C 2.260 179.104 176.870 -0.043 0.000 1.103 119 L CA 1.844 56.656 54.840 -0.047 0.000 0.769 119 L CB -0.711 41.320 42.059 -0.047 0.000 0.908 119 L HN 0.385 nan 8.230 nan 0.000 0.438 120 E N -0.569 119.619 120.200 -0.020 0.000 2.072 120 E HA -0.187 4.162 4.350 -0.001 0.000 0.190 120 E C 1.945 178.540 176.600 -0.009 0.000 0.982 120 E CA 1.335 57.728 56.400 -0.010 0.000 0.803 120 E CB -0.001 29.708 29.700 0.014 0.000 0.755 120 E HN 0.644 nan 8.360 nan 0.000 0.453 121 E N 0.655 120.853 120.200 -0.003 0.000 2.208 121 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 121 E C 1.973 178.537 176.600 -0.061 0.000 0.988 121 E CA 0.538 56.937 56.400 -0.002 0.000 0.828 121 E CB 0.045 29.765 29.700 0.032 0.000 0.763 121 E HN 0.076 nan 8.360 nan 0.000 0.478 122 K N 1.303 121.645 120.400 -0.096 0.000 2.001 122 K HA -0.126 4.194 4.320 -0.001 0.000 0.208 122 K C 2.081 178.608 176.600 -0.122 0.000 1.048 122 K CA 0.992 57.186 56.287 -0.154 0.000 0.932 122 K CB -0.032 32.380 32.500 -0.147 0.000 0.715 122 K HN -0.005 nan 8.250 nan 0.000 0.437 123 I N 0.840 121.356 120.570 -0.089 0.000 2.315 123 I HA -0.241 3.928 4.170 -0.001 0.000 0.248 123 I C 2.230 178.316 176.117 -0.051 0.000 1.117 123 I CA 0.976 62.228 61.300 -0.080 0.000 1.404 123 I CB -0.105 37.853 38.000 -0.071 0.000 1.071 123 I HN 0.145 nan 8.210 nan 0.000 0.419 124 S N 0.418 116.099 115.700 -0.032 0.000 2.400 124 S HA -0.203 4.267 4.470 -0.001 0.000 0.232 124 S C 2.184 176.778 174.600 -0.010 0.000 1.025 124 S CA 1.324 59.520 58.200 -0.007 0.000 0.993 124 S CB -0.317 62.888 63.200 0.008 0.000 0.808 124 S HN 0.557 nan 8.310 nan 0.000 0.478 125 A N 1.413 124.213 122.820 -0.033 0.000 1.855 125 A HA 0.032 4.352 4.320 -0.001 0.000 0.215 125 A C 2.094 179.656 177.584 -0.037 0.000 1.191 125 A CA 1.045 53.063 52.037 -0.031 0.000 0.613 125 A CB -0.788 18.160 19.000 -0.088 0.000 0.829 125 A HN 0.439 nan 8.150 nan 0.000 0.442 126 L N -0.336 120.850 121.223 -0.061 0.000 2.013 126 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 126 L C 2.384 179.237 176.870 -0.028 0.000 1.073 126 L CA 1.553 56.359 54.840 -0.056 0.000 0.753 126 L CB -0.543 41.468 42.059 -0.079 0.000 0.890 126 L HN 0.416 nan 8.230 nan 0.000 0.432 127 E N -0.133 120.059 120.200 -0.014 0.000 2.481 127 E HA -0.015 4.334 4.350 -0.001 0.000 0.195 127 E C 1.394 178.005 176.600 0.018 0.000 1.047 127 E CA 0.771 57.180 56.400 0.016 0.000 0.867 127 E CB 0.072 29.797 29.700 0.042 0.000 0.858 127 E HN 0.551 nan 8.360 nan 0.000 0.513 128 G N 1.686 110.491 108.800 0.009 0.000 2.249 128 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.273 128 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.273 128 G C 0.400 175.313 174.900 0.022 0.000 1.036 128 G CA 0.429 45.538 45.100 0.014 0.000 0.824 128 G HN 0.493 nan 8.290 nan 0.000 0.504 129 A N -0.903 121.931 122.820 0.023 0.000 2.286 129 A HA 0.774 5.093 4.320 -0.001 0.000 0.286 129 A C 1.093 178.692 177.584 0.026 0.000 1.097 129 A CA 0.755 52.809 52.037 0.027 0.000 0.821 129 A CB 0.669 19.687 19.000 0.030 0.000 1.076 129 A HN 0.499 nan 8.150 nan 0.000 0.490 130 E N -0.260 119.955 120.200 0.026 0.000 2.158 130 E HA 0.045 4.394 4.350 -0.001 0.000 0.191 130 E C 0.365 176.981 176.600 0.028 0.000 0.982 130 E CA 1.051 57.466 56.400 0.026 0.000 0.823 130 E CB 0.127 29.841 29.700 0.023 0.000 0.766 130 E HN 0.637 nan 8.360 nan 0.000 0.468 131 S N -1.337 114.379 115.700 0.026 0.000 2.552 131 S HA 0.367 4.837 4.470 -0.001 0.000 0.272 131 S C -1.249 173.363 174.600 0.020 0.000 1.150 131 S CA -0.811 57.405 58.200 0.026 0.000 0.849 131 S CB 1.964 65.181 63.200 0.027 0.000 1.113 131 S HN -0.013 nan 8.310 nan 0.000 0.458 132 T N 2.943 117.507 114.554 0.016 0.000 2.900 132 T HA 0.671 5.021 4.350 -0.001 0.000 0.295 132 T C -1.547 173.148 174.700 -0.008 0.000 1.044 132 T CA -0.446 61.656 62.100 0.004 0.000 0.995 132 T CB 1.410 70.279 68.868 0.001 0.000 1.072 132 T HN 0.672 nan 8.240 nan 0.000 0.473 133 L N 3.302 124.504 121.223 -0.035 0.000 2.356 133 L HA 0.719 5.059 4.340 -0.001 0.000 0.277 133 L C -1.607 175.199 176.870 -0.107 0.000 0.996 133 L CA -0.573 54.221 54.840 -0.076 0.000 0.822 133 L CB 1.074 43.060 42.059 -0.122 0.000 1.256 133 L HN 0.583 nan 8.230 nan 0.000 0.413 134 L N 5.398 126.560 121.223 -0.103 0.000 2.322 134 L HA 0.622 4.962 4.340 -0.001 0.000 0.279 134 L C -0.165 176.621 176.870 -0.140 0.000 1.036 134 L CA 0.046 54.829 54.840 -0.096 0.000 0.807 134 L CB 1.740 43.767 42.059 -0.053 0.000 1.226 134 L HN 0.752 nan 8.230 nan 0.000 0.433 135 M N 0.684 120.213 119.600 -0.118 0.000 2.788 135 M HA 0.485 4.965 4.480 -0.001 0.000 0.291 135 M C 0.840 177.125 176.300 -0.026 0.000 1.213 135 M CA -0.292 54.958 55.300 -0.084 0.000 0.768 135 M CB 1.669 34.190 32.600 -0.132 0.000 1.766 135 M HN 0.541 nan 8.290 nan 0.000 0.460 136 A N -0.141 122.685 122.820 0.009 0.000 2.019 136 A HA 0.123 4.442 4.320 -0.001 0.000 0.219 136 A C 0.675 178.235 177.584 -0.040 0.000 1.164 136 A CA 1.845 53.877 52.037 -0.009 0.000 0.644 136 A CB -0.532 18.471 19.000 0.004 0.000 0.805 136 A HN 0.838 nan 8.150 nan 0.000 0.449 137 S N -5.221 110.446 115.700 -0.054 0.000 2.655 137 S HA 0.495 4.965 4.470 -0.001 0.000 0.266 137 S C 0.940 175.485 174.600 -0.092 0.000 1.149 137 S CA 0.197 58.352 58.200 -0.075 0.000 0.818 137 S CB 0.595 63.752 63.200 -0.072 0.000 1.130 137 S HN 0.816 nan 8.310 nan 0.000 0.476 138 G N 0.650 109.382 108.800 -0.112 0.000 2.421 138 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.216 138 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.216 138 G C 1.193 176.010 174.900 -0.137 0.000 1.171 138 G CA 1.025 46.048 45.100 -0.129 0.000 0.775 138 G HN 0.542 nan 8.290 nan 0.000 0.543 139 M N 0.247 119.771 119.600 -0.127 0.000 2.279 139 M HA -0.008 4.471 4.480 -0.001 0.000 0.264 139 M C 2.585 178.780 176.300 -0.176 0.000 1.062 139 M CA 0.383 55.603 55.300 -0.132 0.000 1.099 139 M CB -1.330 31.224 32.600 -0.077 0.000 1.394 139 M HN 0.403 nan 8.290 nan 0.000 0.426 140 C N 0.222 119.443 119.300 -0.133 0.000 2.457 140 C HA 0.047 4.506 4.460 -0.001 0.000 0.278 140 C C 2.905 177.812 174.990 -0.138 0.000 1.309 140 C CA 1.128 60.074 59.018 -0.120 0.000 1.735 140 C CB -1.033 26.669 27.740 -0.063 0.000 1.992 140 C HN 0.582 nan 8.230 nan 0.000 0.493 141 A N 0.323 123.062 122.820 -0.136 0.000 1.873 141 A HA -0.068 4.252 4.320 -0.001 0.000 0.215 141 A C 2.343 179.831 177.584 -0.161 0.000 1.186 141 A CA 2.265 54.221 52.037 -0.135 0.000 0.616 141 A CB -0.901 18.035 19.000 -0.106 0.000 0.823 141 A HN 0.632 nan 8.150 nan 0.000 0.442 142 S N -0.474 115.106 115.700 -0.200 0.000 2.356 142 S HA -0.130 4.339 4.470 -0.001 0.000 0.223 142 S C 2.042 176.430 174.600 -0.353 0.000 1.032 142 S CA 1.767 59.794 58.200 -0.288 0.000 1.005 142 S CB -0.657 62.358 63.200 -0.310 0.000 0.867 142 S HN 0.639 nan 8.310 nan 0.000 0.449 143 T N 2.184 116.482 114.554 -0.426 0.000 2.737 143 T HA -0.029 4.321 4.350 -0.001 0.000 0.265 143 T C 1.931 176.456 174.700 -0.291 0.000 1.038 143 T CA 1.176 62.899 62.100 -0.628 0.000 1.144 143 T CB -0.347 68.058 68.868 -0.771 0.000 0.866 143 T HN 0.171 nan 8.240 nan 0.000 0.434 144 V N 1.998 121.808 119.914 -0.174 0.000 2.515 144 V HA -0.112 4.008 4.120 -0.001 0.000 0.250 144 V C 2.384 178.450 176.094 -0.047 0.000 1.058 144 V CA 1.427 63.690 62.300 -0.062 0.000 1.064 144 V CB -0.590 31.220 31.823 -0.022 0.000 0.675 144 V HN 0.520 nan 8.190 nan 0.000 0.461 145 M N -0.584 118.964 119.600 -0.087 0.000 2.099 145 M HA -0.128 4.352 4.480 -0.001 0.000 0.262 145 M C 2.160 178.436 176.300 -0.040 0.000 1.067 145 M CA 2.009 57.270 55.300 -0.065 0.000 1.124 145 M CB -0.199 32.347 32.600 -0.089 0.000 1.353 145 M HN 0.274 nan 8.290 nan 0.000 0.410 146 L N 0.569 121.759 121.223 -0.055 0.000 2.017 146 L HA -0.230 4.109 4.340 -0.001 0.000 0.208 146 L C 2.464 179.378 176.870 0.072 0.000 1.073 146 L CA 1.134 55.982 54.840 0.014 0.000 0.745 146 L CB -0.650 41.463 42.059 0.090 0.000 0.894 146 L HN 0.368 nan 8.230 nan 0.000 0.432 147 L N -0.755 120.533 121.223 0.107 0.000 2.131 147 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 147 L C 2.654 179.559 176.870 0.059 0.000 1.092 147 L CA 1.041 55.946 54.840 0.109 0.000 0.759 147 L CB -0.566 41.574 42.059 0.135 0.000 0.903 147 L HN 0.263 nan 8.230 nan 0.000 0.435 148 A N -0.608 122.235 122.820 0.038 0.000 1.943 148 A HA 0.059 4.378 4.320 -0.001 0.000 0.213 148 A C 2.117 179.715 177.584 0.024 0.000 1.181 148 A CA 0.614 52.667 52.037 0.027 0.000 0.653 148 A CB -0.150 18.860 19.000 0.015 0.000 0.833 148 A HN 0.315 nan 8.150 nan 0.000 0.451 149 L N -0.341 120.896 121.223 0.023 0.000 2.298 149 L HA 0.103 4.443 4.340 -0.001 0.000 0.209 149 L C 0.018 176.908 176.870 0.034 0.000 1.084 149 L CA 0.164 55.020 54.840 0.027 0.000 0.816 149 L CB 0.006 42.081 42.059 0.027 0.000 0.967 149 L HN 0.046 nan 8.230 nan 0.000 0.460 150 V N 1.933 121.868 119.914 0.035 0.000 2.432 150 V HA 0.221 4.340 4.120 -0.001 0.000 0.271 150 V C -1.948 174.166 176.094 0.033 0.000 1.046 150 V CA -1.400 60.923 62.300 0.037 0.000 0.945 150 V CB 0.659 32.501 31.823 0.031 0.000 0.992 150 V HN 0.037 nan 8.190 nan 0.000 0.471 151 P HA 0.339 nan 4.420 nan 0.000 0.275 151 P C -0.459 176.857 177.300 0.026 0.000 1.266 151 P CA -0.470 62.648 63.100 0.030 0.000 0.793 151 P CB 0.571 32.290 31.700 0.032 0.000 1.074 152 A N 0.413 123.246 122.820 0.022 0.000 2.450 152 A HA 0.472 4.791 4.320 -0.001 0.000 0.255 152 A C 1.419 179.017 177.584 0.023 0.000 1.096 152 A CA 0.693 52.740 52.037 0.017 0.000 0.778 152 A CB -1.390 17.619 19.000 0.014 0.000 1.031 152 A HN 0.843 nan 8.150 nan 0.000 0.494 153 G N 1.922 110.737 108.800 0.025 0.000 2.336 153 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.233 153 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.233 153 G C 1.161 176.097 174.900 0.061 0.000 1.053 153 G CA 0.450 45.572 45.100 0.038 0.000 0.625 153 G HN 2.090 nan 8.290 nan 0.000 0.511 154 G N -0.124 108.711 108.800 0.058 0.000 2.720 154 G HA2 0.391 4.350 3.960 -0.001 0.000 0.237 154 G HA3 0.391 4.350 3.960 -0.001 0.000 0.237 154 G C -0.173 174.799 174.900 0.121 0.000 1.239 154 G CA 0.784 45.934 45.100 0.085 0.000 0.847 154 G HN 0.921 nan 8.290 nan 0.000 0.593 155 H N -0.626 118.472 119.070 0.046 0.000 2.472 155 H HA 0.654 5.210 4.556 -0.001 0.000 0.338 155 H C -0.350 175.026 175.328 0.079 0.000 1.133 155 H CA -0.798 55.284 56.048 0.057 0.000 1.216 155 H CB 1.232 31.027 29.762 0.056 0.000 1.497 155 H HN 0.304 nan 8.280 nan 0.000 0.500 156 I N 4.332 124.638 120.570 -0.441 0.000 2.846 156 I HA 0.420 4.590 4.170 -0.001 0.000 0.307 156 I C -1.104 174.921 176.117 -0.152 0.000 1.053 156 I CA -1.073 60.132 61.300 -0.158 0.000 1.050 156 I CB 2.055 40.002 38.000 -0.089 0.000 1.239 156 I HN 0.346 nan 8.210 nan 0.000 0.439 157 V N 3.810 123.794 119.914 0.117 0.000 2.623 157 V HA 0.571 4.691 4.120 -0.001 0.000 0.304 157 V C -0.371 175.904 176.094 0.303 0.000 1.054 157 V CA -0.351 62.097 62.300 0.248 0.000 0.882 157 V CB 2.024 34.076 31.823 0.381 0.000 1.002 157 V HN 0.907 nan 8.190 nan 0.000 0.424 158 T N -0.145 114.542 114.554 0.223 0.000 2.816 158 T HA 0.654 5.004 4.350 -0.001 0.000 0.299 158 T C -0.099 174.692 174.700 0.151 0.000 1.230 158 T CA -0.196 61.979 62.100 0.126 0.000 1.007 158 T CB 1.905 70.851 68.868 0.129 0.000 1.289 158 T HN 0.826 nan 8.240 nan 0.000 0.508 159 T N -1.240 113.365 114.554 0.085 0.000 2.788 159 T HA 0.358 4.708 4.350 -0.001 0.000 0.280 159 T C 1.620 176.343 174.700 0.037 0.000 0.984 159 T CA 0.296 62.448 62.100 0.087 0.000 0.972 159 T CB 0.384 69.288 68.868 0.060 0.000 1.039 159 T HN 1.034 nan 8.240 nan 0.000 0.530 160 T N -2.257 112.304 114.554 0.012 0.000 3.085 160 T HA 0.070 4.419 4.350 -0.001 0.000 0.263 160 T C 0.718 175.277 174.700 -0.234 0.000 1.127 160 T CA 0.620 62.646 62.100 -0.123 0.000 1.103 160 T CB -0.366 68.475 68.868 -0.045 0.000 0.921 160 T HN 0.628 nan 8.240 nan 0.000 0.510 161 D N 0.371 120.724 120.400 -0.079 0.000 2.340 161 D HA 0.219 4.858 4.640 -0.001 0.000 0.217 161 D C 0.447 176.752 176.300 0.009 0.000 1.081 161 D CA -0.338 53.636 54.000 -0.042 0.000 0.842 161 D CB -0.343 40.472 40.800 0.025 0.000 0.934 161 D HN 0.436 nan 8.370 nan 0.000 0.511 162 C N 1.498 120.808 119.300 0.017 0.000 2.597 162 C HA -0.080 4.379 4.460 -0.001 0.000 0.412 162 C C 0.613 175.707 174.990 0.174 0.000 1.348 162 C CA -0.440 58.646 59.018 0.114 0.000 1.769 162 C CB -0.866 26.958 27.740 0.140 0.000 2.641 162 C HN 0.340 nan 8.230 nan 0.000 0.612 163 Y N 5.348 125.722 120.300 0.123 0.000 2.881 163 Y HA 0.048 4.597 4.550 -0.001 0.000 0.335 163 Y C 1.603 177.556 175.900 0.088 0.000 1.263 163 Y CA 1.105 59.275 58.100 0.118 0.000 1.572 163 Y CB 0.167 38.711 38.460 0.140 0.000 1.237 163 Y HN 0.892 nan 8.280 nan 0.000 0.568 164 R N 3.705 124.032 120.500 -0.287 0.000 2.143 164 R HA -0.320 4.020 4.340 -0.001 0.000 0.239 164 R C 2.047 178.264 176.300 -0.140 0.000 1.126 164 R CA 2.710 58.678 56.100 -0.221 0.000 0.927 164 R CB -0.205 29.878 30.300 -0.362 0.000 0.860 164 R HN 0.757 nan 8.270 nan 0.000 0.433 165 K N -0.806 119.454 120.400 -0.233 0.000 2.059 165 K HA -0.148 4.171 4.320 -0.001 0.000 0.212 165 K C 1.992 178.657 176.600 0.110 0.000 1.050 165 K CA 2.464 58.736 56.287 -0.025 0.000 0.927 165 K CB -0.348 32.178 32.500 0.044 0.000 0.714 165 K HN 0.317 nan 8.250 nan 0.000 0.447 166 T N -0.333 114.340 114.554 0.198 0.000 2.821 166 T HA -0.123 4.226 4.350 -0.001 0.000 0.267 166 T C 1.767 176.583 174.700 0.193 0.000 1.046 166 T CA 1.464 63.684 62.100 0.201 0.000 1.139 166 T CB -0.208 68.795 68.868 0.225 0.000 0.871 166 T HN 0.228 nan 8.240 nan 0.000 0.454 167 R N 0.937 121.525 120.500 0.146 0.000 2.073 167 R HA 0.053 4.392 4.340 -0.001 0.000 0.234 167 R C 2.252 178.609 176.300 0.095 0.000 1.134 167 R CA 1.268 57.434 56.100 0.111 0.000 0.952 167 R CB -0.631 29.713 30.300 0.073 0.000 0.850 167 R HN 0.380 nan 8.270 nan 0.000 0.433 168 I N -0.054 120.569 120.570 0.088 0.000 2.163 168 I HA -0.287 3.883 4.170 -0.001 0.000 0.243 168 I C 2.046 178.218 176.117 0.092 0.000 1.085 168 I CA 1.448 62.792 61.300 0.073 0.000 1.347 168 I CB -0.353 37.682 38.000 0.059 0.000 1.044 168 I HN 0.207 nan 8.210 nan 0.000 0.408 169 F N 1.596 121.545 119.950 -0.003 0.000 2.171 169 F HA -0.183 4.343 4.527 -0.001 0.000 0.300 169 F C 2.227 178.017 175.800 -0.017 0.000 1.090 169 F CA 1.621 59.613 58.000 -0.012 0.000 1.293 169 F CB -0.178 38.809 39.000 -0.023 0.000 1.013 169 F HN -0.086 nan 8.300 nan 0.000 0.486 170 I N -0.129 120.448 120.570 0.013 0.000 2.546 170 I HA -0.178 3.991 4.170 -0.001 0.000 0.255 170 I C 1.650 177.704 176.117 -0.105 0.000 1.163 170 I CA 1.266 62.517 61.300 -0.081 0.000 1.457 170 I CB -0.437 37.586 38.000 0.038 0.000 1.092 170 I HN 0.209 nan 8.210 nan 0.000 0.434 171 E N -0.282 119.884 120.200 -0.056 0.000 2.452 171 E HA -0.041 4.309 4.350 -0.001 0.000 0.197 171 E C 1.789 178.354 176.600 -0.057 0.000 1.022 171 E CA 0.980 57.358 56.400 -0.037 0.000 0.890 171 E CB 0.386 30.095 29.700 0.014 0.000 0.918 171 E HN 0.520 nan 8.360 nan 0.000 0.496 172 T N -2.171 112.325 114.554 -0.096 0.000 3.028 172 T HA 0.126 4.475 4.350 -0.001 0.000 0.250 172 T C 1.674 176.288 174.700 -0.143 0.000 0.979 172 T CA -0.194 61.855 62.100 -0.086 0.000 1.004 172 T CB 0.188 69.031 68.868 -0.042 0.000 1.120 172 T HN -0.107 nan 8.240 nan 0.000 0.482 173 I N 1.579 121.981 120.570 -0.279 0.000 2.499 173 I HA 0.277 4.447 4.170 -0.001 0.000 0.243 173 I C 2.567 178.463 176.117 -0.368 0.000 1.085 173 I CA 0.469 61.559 61.300 -0.350 0.000 1.422 173 I CB -1.352 36.301 38.000 -0.578 0.000 1.165 173 I HN 0.213 nan 8.210 nan 0.000 0.440 174 L N 1.727 122.630 121.223 -0.533 0.000 2.089 174 L HA -0.172 4.167 4.340 -0.001 0.000 0.213 174 L C -0.210 176.557 176.870 -0.172 0.000 1.079 174 L CA 1.793 56.429 54.840 -0.339 0.000 0.758 174 L CB -2.133 39.735 42.059 -0.318 0.000 0.891 174 L HN 0.210 nan 8.230 nan 0.000 0.433 175 P HA -0.185 nan 4.420 nan 0.000 0.219 175 P C 1.140 178.406 177.300 -0.058 0.000 1.146 175 P CA 1.343 64.398 63.100 -0.075 0.000 0.808 175 P CB -0.119 31.546 31.700 -0.058 0.000 0.779 176 K N -0.583 119.773 120.400 -0.074 0.000 2.280 176 K HA -0.009 4.311 4.320 -0.001 0.000 0.202 176 K C 1.733 178.312 176.600 -0.036 0.000 1.047 176 K CA 1.152 57.409 56.287 -0.049 0.000 0.942 176 K CB -0.362 32.106 32.500 -0.053 0.000 0.739 176 K HN 0.289 nan 8.250 nan 0.000 0.457 177 M N -0.473 119.100 119.600 -0.044 0.000 2.475 177 M HA 0.162 4.642 4.480 -0.001 0.000 0.261 177 M C 0.653 176.945 176.300 -0.012 0.000 1.177 177 M CA 0.110 55.395 55.300 -0.024 0.000 0.979 177 M CB 1.076 33.661 32.600 -0.025 0.000 1.482 177 M HN 0.320 nan 8.290 nan 0.000 0.484 178 G N 1.580 110.373 108.800 -0.012 0.000 2.184 178 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.264 178 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.264 178 G C 0.134 175.043 174.900 0.015 0.000 0.975 178 G CA -0.253 44.850 45.100 0.005 0.000 0.642 178 G HN 0.513 nan 8.290 nan 0.000 0.536 179 I N 2.326 122.892 120.570 -0.006 0.000 2.406 179 I HA 0.288 4.457 4.170 -0.001 0.000 0.293 179 I C 1.073 177.185 176.117 -0.010 0.000 1.101 179 I CA 0.492 61.788 61.300 -0.006 0.000 1.334 179 I CB 0.894 38.872 38.000 -0.038 0.000 1.421 179 I HN 0.178 nan 8.210 nan 0.000 0.513 180 T N 5.437 120.019 114.554 0.046 0.000 2.907 180 T HA 0.764 5.114 4.350 -0.001 0.000 0.284 180 T C -0.316 174.288 174.700 -0.161 0.000 1.004 180 T CA -0.471 61.676 62.100 0.079 0.000 1.063 180 T CB 1.207 70.217 68.868 0.237 0.000 0.992 180 T HN 0.657 nan 8.240 nan 0.000 0.483 181 A N 2.777 125.501 122.820 -0.160 0.000 2.423 181 A HA 0.764 5.084 4.320 -0.001 0.000 0.304 181 A C -0.249 177.308 177.584 -0.044 0.000 1.104 181 A CA -0.770 51.040 52.037 -0.377 0.000 0.757 181 A CB 1.865 20.774 19.000 -0.152 0.000 1.313 181 A HN 0.783 nan 8.150 nan 0.000 0.423 182 T N 0.980 115.546 114.554 0.019 0.000 2.812 182 T HA 0.517 4.867 4.350 -0.001 0.000 0.282 182 T C -1.023 173.773 174.700 0.160 0.000 0.990 182 T CA -0.195 62.038 62.100 0.223 0.000 0.960 182 T CB 1.108 70.205 68.868 0.382 0.000 0.948 182 T HN 0.477 nan 8.240 nan 0.000 0.438 183 V N 6.359 126.362 119.914 0.148 0.000 2.328 183 V HA 0.521 4.641 4.120 -0.001 0.000 0.278 183 V C 0.349 176.530 176.094 0.145 0.000 1.021 183 V CA -0.691 61.695 62.300 0.143 0.000 0.838 183 V CB 0.451 32.356 31.823 0.137 0.000 0.999 183 V HN 0.785 nan 8.190 nan 0.000 0.447 184 I N 1.089 121.750 120.570 0.151 0.000 3.449 184 I HA 0.742 4.911 4.170 -0.001 0.000 0.294 184 I C -0.246 175.946 176.117 0.124 0.000 1.163 184 I CA -0.904 60.475 61.300 0.132 0.000 1.010 184 I CB 1.838 39.913 38.000 0.125 0.000 1.307 184 I HN 0.508 nan 8.210 nan 0.000 0.518 185 D N 1.104 121.566 120.400 0.104 0.000 2.255 185 D HA 0.354 4.994 4.640 -0.001 0.000 0.249 185 D C -1.904 174.454 176.300 0.096 0.000 1.078 185 D CA -1.919 52.136 54.000 0.092 0.000 0.896 185 D CB 1.721 42.565 40.800 0.073 0.000 1.194 185 D HN 0.263 nan 8.370 nan 0.000 0.429 186 P HA -0.203 nan 4.420 nan 0.000 0.216 186 P C 0.622 177.977 177.300 0.092 0.000 1.154 186 P CA 1.682 64.842 63.100 0.099 0.000 0.865 186 P CB 0.085 31.830 31.700 0.075 0.000 0.789 187 A N -0.771 122.090 122.820 0.069 0.000 1.898 187 A HA -0.091 4.229 4.320 -0.001 0.000 0.214 187 A C 1.363 178.977 177.584 0.050 0.000 1.183 187 A CA 0.681 52.754 52.037 0.060 0.000 0.622 187 A CB -1.347 17.685 19.000 0.054 0.000 0.824 187 A HN 0.079 nan 8.150 nan 0.000 0.444 188 D N 0.863 121.292 120.400 0.048 0.000 2.449 188 D HA 0.088 4.727 4.640 -0.001 0.000 0.278 188 D C 0.918 177.227 176.300 0.015 0.000 1.417 188 D CA 0.232 54.253 54.000 0.035 0.000 1.192 188 D CB 0.273 41.098 40.800 0.041 0.000 1.129 188 D HN 0.052 nan 8.370 nan 0.000 0.539 189 V N 3.441 123.356 119.914 0.002 0.000 3.041 189 V HA -0.010 4.110 4.120 -0.001 0.000 0.260 189 V C 2.333 178.405 176.094 -0.036 0.000 1.105 189 V CA 1.405 63.685 62.300 -0.033 0.000 1.125 189 V CB 0.092 31.899 31.823 -0.026 0.000 0.730 189 V HN 0.609 nan 8.190 nan 0.000 0.479 190 G N 0.205 108.997 108.800 -0.014 0.000 2.394 190 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.214 190 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.214 190 G C 1.795 176.688 174.900 -0.012 0.000 1.176 190 G CA 0.924 46.017 45.100 -0.012 0.000 0.786 190 G HN 0.548 nan 8.290 nan 0.000 0.533 191 A N 0.656 123.476 122.820 0.000 0.000 1.892 191 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 191 A C 2.389 179.970 177.584 -0.004 0.000 1.188 191 A CA 1.882 53.926 52.037 0.012 0.000 0.631 191 A CB -0.601 18.419 19.000 0.034 0.000 0.822 191 A HN 0.505 nan 8.150 nan 0.000 0.447 192 L N 0.115 121.315 121.223 -0.038 0.000 2.013 192 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 192 L C 2.307 179.126 176.870 -0.084 0.000 1.073 192 L CA 2.879 57.657 54.840 -0.102 0.000 0.753 192 L CB -0.666 41.249 42.059 -0.239 0.000 0.890 192 L HN 0.620 nan 8.230 nan 0.000 0.432 193 E N -1.141 119.019 120.200 -0.068 0.000 2.153 193 E HA -0.248 4.102 4.350 -0.001 0.000 0.194 193 E C 2.088 178.673 176.600 -0.025 0.000 0.988 193 E CA 1.248 57.619 56.400 -0.048 0.000 0.811 193 E CB -0.172 29.505 29.700 -0.039 0.000 0.746 193 E HN 0.469 nan 8.360 nan 0.000 0.466 194 L N 0.293 121.507 121.223 -0.015 0.000 2.068 194 L HA 0.101 4.441 4.340 -0.001 0.000 0.204 194 L C 2.256 179.125 176.870 -0.002 0.000 1.076 194 L CA 1.821 56.658 54.840 -0.006 0.000 0.753 194 L CB -0.751 41.308 42.059 0.001 0.000 0.910 194 L HN 0.197 nan 8.230 nan 0.000 0.439 195 A N -0.637 122.188 122.820 0.010 0.000 1.892 195 A HA -0.206 4.114 4.320 -0.001 0.000 0.218 195 A C 2.059 179.655 177.584 0.021 0.000 1.188 195 A CA 1.812 53.865 52.037 0.026 0.000 0.631 195 A CB -0.945 18.105 19.000 0.083 0.000 0.822 195 A HN 0.378 nan 8.150 nan 0.000 0.447 196 L N 0.356 121.587 121.223 0.014 0.000 2.261 196 L HA -0.132 4.208 4.340 -0.001 0.000 0.216 196 L C 1.924 178.800 176.870 0.009 0.000 1.114 196 L CA 1.429 56.279 54.840 0.016 0.000 0.777 196 L CB -1.325 40.729 42.059 -0.008 0.000 0.910 196 L HN 0.483 nan 8.230 nan 0.000 0.440 197 N N -1.614 117.085 118.700 -0.001 0.000 2.439 197 N HA -0.026 4.713 4.740 -0.001 0.000 0.176 197 N C 1.578 177.082 175.510 -0.011 0.000 1.029 197 N CA 0.341 53.389 53.050 -0.004 0.000 0.886 197 N CB 0.447 38.931 38.487 -0.006 0.000 1.057 197 N HN 0.475 nan 8.380 nan 0.000 0.437 198 Q N 0.962 120.750 119.800 -0.021 0.000 1.961 198 Q HA 0.032 4.371 4.340 -0.001 0.000 0.197 198 Q C 0.336 176.303 176.000 -0.056 0.000 0.977 198 Q CA 1.025 56.806 55.803 -0.036 0.000 0.830 198 Q CB 0.102 28.814 28.738 -0.043 0.000 0.896 198 Q HN 0.034 nan 8.270 nan 0.000 0.437 199 K N 1.067 121.410 120.400 -0.095 0.000 2.098 199 K HA 0.143 4.462 4.320 -0.001 0.000 0.244 199 K C -0.131 176.445 176.600 -0.041 0.000 1.014 199 K CA -0.268 55.938 56.287 -0.136 0.000 0.917 199 K CB 0.606 32.868 32.500 -0.398 0.000 1.072 199 K HN -0.193 nan 8.250 nan 0.000 0.477 200 K N 2.265 122.662 120.400 -0.005 0.000 2.403 200 K HA 0.133 4.452 4.320 -0.001 0.000 0.235 200 K C -0.916 175.743 176.600 0.098 0.000 1.142 200 K CA -0.268 56.044 56.287 0.042 0.000 1.114 200 K CB 0.060 32.583 32.500 0.037 0.000 1.777 200 K HN 0.368 nan 8.250 nan 0.000 0.424 201 V N 3.545 123.537 119.914 0.129 0.000 2.681 201 V HA -0.166 3.953 4.120 -0.001 0.000 0.306 201 V C 1.339 177.525 176.094 0.153 0.000 1.077 201 V CA 0.809 63.226 62.300 0.196 0.000 1.224 201 V CB 0.229 32.171 31.823 0.199 0.000 0.879 201 V HN 0.706 nan 8.190 nan 0.000 0.494 202 N N 2.849 121.641 118.700 0.154 0.000 2.387 202 N HA 0.337 5.077 4.740 -0.001 0.000 0.176 202 N C -0.072 175.516 175.510 0.130 0.000 1.022 202 N CA 0.236 53.357 53.050 0.119 0.000 0.883 202 N CB 0.424 38.969 38.487 0.097 0.000 1.019 202 N HN 0.643 nan 8.380 nan 0.000 0.435 203 L N -1.129 120.189 121.223 0.157 0.000 2.591 203 L HA 0.440 4.779 4.340 -0.001 0.000 0.257 203 L C -2.028 175.000 176.870 0.264 0.000 0.935 203 L CA -0.911 54.043 54.840 0.191 0.000 0.873 203 L CB 1.359 43.503 42.059 0.142 0.000 1.397 203 L HN -0.144 nan 8.230 nan 0.000 0.414 204 F N 5.205 125.234 119.950 0.131 0.000 2.388 204 F HA 0.618 5.145 4.527 -0.000 0.000 0.358 204 F C -1.542 174.356 175.800 0.163 0.000 1.122 204 F CA -1.030 57.043 58.000 0.122 0.000 1.056 204 F CB 1.251 40.298 39.000 0.080 0.000 1.155 204 F HN 0.415 nan 8.300 nan 0.000 0.461 205 F N 6.012 125.672 119.950 -0.483 0.000 2.467 205 F HA 0.673 5.200 4.527 -0.000 0.000 0.336 205 F C -0.792 174.640 175.800 -0.613 0.000 1.123 205 F CA -0.170 57.564 58.000 -0.442 0.000 0.964 205 F CB 1.521 40.414 39.000 -0.179 0.000 1.136 205 F HN 0.556 nan 8.300 nan 0.000 0.447 206 T N 5.291 118.940 114.554 -1.508 0.000 2.886 206 T HA 0.323 4.673 4.350 -0.001 0.000 0.330 206 T C -1.500 172.681 174.700 -0.865 0.000 1.488 206 T CA -0.775 60.646 62.100 -1.131 0.000 1.054 206 T CB 1.266 69.680 68.868 -0.756 0.000 1.348 206 T HN 0.765 nan 8.240 nan 0.000 0.489 207 E N 1.173 121.054 120.200 -0.533 0.000 2.250 207 E HA 0.671 5.021 4.350 -0.001 0.000 0.265 207 E C -0.819 175.702 176.600 -0.131 0.000 1.033 207 E CA -0.987 55.256 56.400 -0.261 0.000 0.888 207 E CB 1.786 31.442 29.700 -0.074 0.000 1.151 207 E HN 0.487 nan 8.360 nan 0.000 0.412 208 S N 1.540 117.212 115.700 -0.047 0.000 2.511 208 S HA 0.276 4.746 4.470 -0.001 0.000 0.283 208 S C -2.894 171.720 174.600 0.024 0.000 1.078 208 S CA -1.027 57.163 58.200 -0.017 0.000 0.994 208 S CB 0.946 64.127 63.200 -0.032 0.000 1.171 208 S HN 0.276 nan 8.310 nan 0.000 0.444 209 P HA 0.234 nan 4.420 nan 0.000 0.271 209 P C -0.075 177.203 177.300 -0.036 0.000 1.238 209 P CA 0.017 63.094 63.100 -0.038 0.000 0.794 209 P CB 0.427 32.051 31.700 -0.128 0.000 0.959 210 T N 0.444 114.936 114.554 -0.102 0.000 2.944 210 T HA 0.365 4.715 4.350 -0.001 0.000 0.284 210 T C -0.192 174.376 174.700 -0.221 0.000 1.010 210 T CA -0.332 61.731 62.100 -0.062 0.000 1.025 210 T CB 0.291 69.156 68.868 -0.003 0.000 1.079 210 T HN 0.344 nan 8.240 nan 0.000 0.516 211 N N 1.148 119.829 118.700 -0.031 0.000 2.362 211 N HA 0.474 5.213 4.740 -0.001 0.000 0.298 211 N C -2.036 173.382 175.510 -0.154 0.000 1.048 211 N CA -1.926 51.092 53.050 -0.053 0.000 0.858 211 N CB 1.819 40.551 38.487 0.409 0.000 1.218 211 N HN 0.191 nan 8.380 nan 0.000 0.488 212 P HA 0.199 nan 4.420 nan 0.000 0.275 212 P C -0.074 176.876 177.300 -0.583 0.000 1.310 212 P CA 0.165 62.966 63.100 -0.499 0.000 0.904 212 P CB 0.151 31.524 31.700 -0.546 0.000 1.381 213 F N 0.301 120.084 119.950 -0.279 0.000 2.811 213 F HA 0.254 4.781 4.527 -0.001 0.000 0.301 213 F C 1.381 177.145 175.800 -0.061 0.000 1.151 213 F CA -0.285 57.518 58.000 -0.328 0.000 1.412 213 F CB -0.918 37.847 39.000 -0.391 0.000 1.113 213 F HN -0.292 nan 8.300 nan 0.000 0.579 214 L N -0.271 120.926 121.223 -0.043 0.000 3.839 214 L HA -0.300 4.039 4.340 -0.001 0.000 0.416 214 L C 0.406 177.357 176.870 0.135 0.000 1.195 214 L CA -0.013 54.786 54.840 -0.068 0.000 0.946 214 L CB -1.492 40.534 42.059 -0.055 0.000 1.891 214 L HN 0.067 nan 8.230 nan 0.000 0.963 215 R N -0.164 120.431 120.500 0.158 0.000 2.623 215 R HA 0.327 4.666 4.340 -0.001 0.000 0.271 215 R C 0.133 176.499 176.300 0.109 0.000 1.043 215 R CA 0.041 56.257 56.100 0.194 0.000 1.083 215 R CB 0.548 30.919 30.300 0.119 0.000 0.974 215 R HN 0.237 nan 8.270 nan 0.000 0.436 216 C N 1.491 120.864 119.300 0.122 0.000 2.454 216 C HA 0.628 5.088 4.460 -0.001 0.000 0.336 216 C C 0.260 175.272 174.990 0.036 0.000 1.189 216 C CA -0.752 58.288 59.018 0.037 0.000 1.877 216 C CB 1.937 29.670 27.740 -0.012 0.000 2.348 216 C HN 0.455 nan 8.230 nan 0.000 0.508 217 V N 1.485 121.415 119.914 0.028 0.000 2.680 217 V HA 0.300 4.419 4.120 -0.001 0.000 0.309 217 V C -0.311 175.804 176.094 0.035 0.000 1.052 217 V CA -0.154 62.177 62.300 0.052 0.000 0.908 217 V CB 1.886 33.767 31.823 0.096 0.000 1.001 217 V HN 0.888 nan 8.190 nan 0.000 0.431 218 D N 3.922 124.342 120.400 0.034 0.000 2.455 218 D HA 0.158 4.798 4.640 -0.001 0.000 0.234 218 D C 1.222 177.535 176.300 0.023 0.000 1.224 218 D CA 0.224 54.236 54.000 0.021 0.000 0.999 218 D CB 0.451 41.265 40.800 0.022 0.000 1.072 218 D HN 0.476 nan 8.370 nan 0.000 0.514 219 I N 1.920 122.504 120.570 0.023 0.000 2.185 219 I HA -0.292 3.877 4.170 -0.001 0.000 0.246 219 I C 2.333 178.449 176.117 -0.001 0.000 1.088 219 I CA 1.163 62.478 61.300 0.024 0.000 1.347 219 I CB -0.048 37.962 38.000 0.016 0.000 1.041 219 I HN 0.447 nan 8.210 nan 0.000 0.415 220 E N 0.654 120.850 120.200 -0.007 0.000 2.072 220 E HA -0.255 4.094 4.350 -0.001 0.000 0.191 220 E C 2.187 178.764 176.600 -0.038 0.000 0.985 220 E CA 1.238 57.625 56.400 -0.021 0.000 0.801 220 E CB 0.002 29.697 29.700 -0.008 0.000 0.750 220 E HN 0.338 nan 8.360 nan 0.000 0.452 221 L N 0.407 121.614 121.223 -0.027 0.000 2.005 221 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 221 L C 2.321 179.148 176.870 -0.071 0.000 1.072 221 L CA 1.337 56.154 54.840 -0.038 0.000 0.744 221 L CB -0.736 41.312 42.059 -0.019 0.000 0.895 221 L HN -0.011 nan 8.230 nan 0.000 0.433 222 V N -0.560 119.312 119.914 -0.069 0.000 2.332 222 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 222 V C 2.683 178.690 176.094 -0.146 0.000 1.055 222 V CA 2.065 64.291 62.300 -0.122 0.000 1.038 222 V CB -0.442 31.352 31.823 -0.049 0.000 0.651 222 V HN 0.590 nan 8.190 nan 0.000 0.450 223 S N -1.174 114.440 115.700 -0.143 0.000 2.382 223 S HA -0.238 4.231 4.470 -0.001 0.000 0.228 223 S C 1.987 176.319 174.600 -0.447 0.000 1.027 223 S CA 1.756 59.757 58.200 -0.332 0.000 0.991 223 S CB -0.228 62.804 63.200 -0.279 0.000 0.823 223 S HN 0.534 nan 8.310 nan 0.000 0.469 224 K N 0.940 121.209 120.400 -0.218 0.000 2.026 224 K HA 0.033 4.353 4.320 -0.001 0.000 0.208 224 K C 1.938 178.490 176.600 -0.080 0.000 1.048 224 K CA 1.001 57.215 56.287 -0.123 0.000 0.929 224 K CB -0.240 32.223 32.500 -0.061 0.000 0.713 224 K HN 0.267 nan 8.250 nan 0.000 0.439 225 L N 0.126 121.294 121.223 -0.091 0.000 1.989 225 L HA -0.294 4.045 4.340 -0.001 0.000 0.211 225 L C 2.595 179.442 176.870 -0.039 0.000 1.071 225 L CA 1.260 56.060 54.840 -0.066 0.000 0.749 225 L CB -0.951 41.048 42.059 -0.099 0.000 0.890 225 L HN 0.338 nan 8.230 nan 0.000 0.431 226 C N -0.444 118.818 119.300 -0.063 0.000 2.388 226 C HA -0.224 4.235 4.460 -0.001 0.000 0.277 226 C C 2.651 177.735 174.990 0.157 0.000 1.210 226 C CA 0.984 60.021 59.018 0.032 0.000 1.743 226 C CB -1.434 26.343 27.740 0.061 0.000 2.047 226 C HN 0.508 nan 8.230 nan 0.000 0.458 227 H N -0.337 118.749 119.070 0.027 0.000 2.489 227 H HA -0.170 4.386 4.556 -0.001 0.000 0.295 227 H C 2.272 177.612 175.328 0.020 0.000 1.082 227 H CA 1.171 57.236 56.048 0.029 0.000 1.295 227 H CB -0.086 29.694 29.762 0.029 0.000 1.380 227 H HN 0.639 nan 8.280 nan 0.000 0.548 228 E N 0.898 121.176 120.200 0.130 0.000 2.072 228 E HA -0.108 4.241 4.350 -0.001 0.000 0.191 228 E C 1.174 177.809 176.600 0.058 0.000 0.985 228 E CA 0.713 57.156 56.400 0.072 0.000 0.801 228 E CB 0.334 30.056 29.700 0.037 0.000 0.750 228 E HN 0.245 nan 8.360 nan 0.000 0.452 229 K N -0.693 119.743 120.400 0.060 0.000 2.446 229 K HA 0.130 4.450 4.320 -0.001 0.000 0.203 229 K C 0.777 177.414 176.600 0.063 0.000 1.027 229 K CA 0.634 56.951 56.287 0.050 0.000 1.166 229 K CB 1.079 33.603 32.500 0.039 0.000 0.869 229 K HN 0.289 nan 8.250 nan 0.000 0.504 230 G N 1.305 110.151 108.800 0.076 0.000 2.189 230 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.267 230 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.267 230 G C 0.466 175.418 174.900 0.087 0.000 0.975 230 G CA 0.451 45.590 45.100 0.064 0.000 0.644 230 G HN 0.557 nan 8.290 nan 0.000 0.537 231 A N -0.320 122.576 122.820 0.128 0.000 2.406 231 A HA 0.703 5.023 4.320 -0.001 0.000 0.243 231 A C 0.585 178.296 177.584 0.212 0.000 1.082 231 A CA 0.145 52.277 52.037 0.158 0.000 0.786 231 A CB 0.458 19.558 19.000 0.167 0.000 1.029 231 A HN 0.829 nan 8.150 nan 0.000 0.495 232 L N 0.989 122.331 121.223 0.199 0.000 2.344 232 L HA 0.533 4.873 4.340 -0.001 0.000 0.272 232 L C -0.837 176.198 176.870 0.276 0.000 1.035 232 L CA -0.752 54.212 54.840 0.207 0.000 0.807 232 L CB 1.869 44.007 42.059 0.132 0.000 1.237 232 L HN 0.432 nan 8.230 nan 0.000 0.442 233 V N 1.775 121.871 119.914 0.303 0.000 2.444 233 V HA 0.295 4.414 4.120 -0.001 0.000 0.294 233 V C -0.623 175.578 176.094 0.178 0.000 1.022 233 V CA -0.602 61.862 62.300 0.272 0.000 0.850 233 V CB 1.732 33.705 31.823 0.250 0.000 0.992 233 V HN 0.846 nan 8.190 nan 0.000 0.426 234 C N 7.621 126.994 119.300 0.123 0.000 2.340 234 C HA 0.718 5.178 4.460 -0.001 0.000 0.323 234 C C -0.771 174.199 174.990 -0.034 0.000 1.260 234 C CA -0.460 58.620 59.018 0.103 0.000 1.464 234 C CB -0.047 27.825 27.740 0.220 0.000 2.156 234 C HN 0.733 nan 8.230 nan 0.000 0.476 235 I N 5.220 125.759 120.570 -0.053 0.000 2.404 235 I HA 0.333 4.502 4.170 -0.001 0.000 0.293 235 I C -0.186 175.837 176.117 -0.156 0.000 0.992 235 I CA 0.093 61.299 61.300 -0.158 0.000 1.149 235 I CB 1.679 39.623 38.000 -0.093 0.000 1.315 235 I HN 0.692 nan 8.210 nan 0.000 0.446 236 D N 4.960 125.224 120.400 -0.227 0.000 2.479 236 D HA 0.263 4.903 4.640 -0.001 0.000 0.218 236 D C 1.049 177.234 176.300 -0.191 0.000 1.131 236 D CA -0.278 53.618 54.000 -0.174 0.000 0.916 236 D CB 0.934 41.678 40.800 -0.092 0.000 1.022 236 D HN 0.735 nan 8.370 nan 0.000 0.515 237 G N 2.604 111.188 108.800 -0.360 0.000 3.279 237 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.230 237 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.230 237 G C 1.337 176.204 174.900 -0.054 0.000 1.230 237 G CA 0.049 45.014 45.100 -0.224 0.000 0.891 237 G HN 0.465 nan 8.290 nan 0.000 0.518 238 T N 1.049 115.591 114.554 -0.020 0.000 2.592 238 T HA -0.252 4.097 4.350 -0.001 0.000 0.267 238 T C 1.865 176.768 174.700 0.339 0.000 1.060 238 T CA 1.421 63.637 62.100 0.194 0.000 1.167 238 T CB -0.334 68.555 68.868 0.035 0.000 0.863 238 T HN 0.328 nan 8.240 nan 0.000 0.431 239 F N 1.159 121.291 119.950 0.302 0.000 2.234 239 F HA 0.121 4.648 4.527 -0.001 0.000 0.299 239 F C 2.488 178.338 175.800 0.083 0.000 1.087 239 F CA 0.620 58.798 58.000 0.298 0.000 1.340 239 F CB -0.662 38.423 39.000 0.142 0.000 1.031 239 F HN 0.147 nan 8.300 nan 0.000 0.500 240 A N -1.168 121.790 122.820 0.230 0.000 1.832 240 A HA 0.123 4.443 4.320 -0.001 0.000 0.214 240 A C 0.886 178.463 177.584 -0.011 0.000 1.204 240 A CA 1.685 53.766 52.037 0.074 0.000 0.606 240 A CB -0.700 18.341 19.000 0.068 0.000 0.849 240 A HN 0.266 nan 8.150 nan 0.000 0.445 241 T N -2.394 112.233 114.554 0.121 0.000 0.548 241 T HA -0.048 4.302 4.350 -0.001 0.000 0.774 241 T C -2.767 171.972 174.700 0.065 0.000 0.992 241 T CA 0.061 62.194 62.100 0.054 0.000 4.075 241 T CB -0.481 68.298 68.868 -0.148 0.000 2.303 241 T HN 0.209 nan 8.240 nan 0.000 0.398 242 P HA 0.137 nan 4.420 nan 0.000 0.239 242 P C 1.248 178.532 177.300 -0.026 0.000 1.184 242 P CA 0.627 63.723 63.100 -0.007 0.000 0.760 242 P CB 0.029 31.678 31.700 -0.085 0.000 0.884 243 L N -1.121 120.076 121.223 -0.043 0.000 2.316 243 L HA 0.151 4.491 4.340 -0.001 0.000 0.207 243 L C 1.744 178.577 176.870 -0.062 0.000 1.070 243 L CA 0.596 55.408 54.840 -0.047 0.000 0.820 243 L CB -0.551 41.481 42.059 -0.044 0.000 0.992 243 L HN -0.092 nan 8.230 nan 0.000 0.466 244 N N 0.437 119.091 118.700 -0.077 0.000 2.412 244 N HA -0.010 4.729 4.740 -0.001 0.000 0.184 244 N C 0.121 175.578 175.510 -0.088 0.000 1.101 244 N CA 0.256 53.239 53.050 -0.112 0.000 0.881 244 N CB 0.418 38.821 38.487 -0.141 0.000 0.969 244 N HN 0.497 nan 8.380 nan 0.000 0.459 245 Q N -1.180 118.596 119.800 -0.042 0.000 2.666 245 Q HA 0.206 4.546 4.340 -0.001 0.000 0.276 245 Q C -1.830 174.173 176.000 0.006 0.000 0.952 245 Q CA -0.842 54.947 55.803 -0.023 0.000 0.850 245 Q CB 0.973 29.699 28.738 -0.019 0.000 1.512 245 Q HN -0.249 nan 8.270 nan 0.000 0.395 246 K N 1.599 122.002 120.400 0.006 0.000 2.562 246 K HA 0.399 4.719 4.320 -0.001 0.000 0.206 246 K C 0.397 177.011 176.600 0.023 0.000 1.033 246 K CA 0.275 56.574 56.287 0.020 0.000 1.029 246 K CB 1.394 33.900 32.500 0.011 0.000 1.393 246 K HN 0.725 nan 8.250 nan 0.000 0.539 247 A N 2.311 125.148 122.820 0.029 0.000 1.958 247 A HA -0.180 4.139 4.320 -0.001 0.000 0.221 247 A C 1.937 179.540 177.584 0.033 0.000 1.178 247 A CA 1.427 53.478 52.037 0.023 0.000 0.642 247 A CB -0.380 18.626 19.000 0.011 0.000 0.816 247 A HN 0.582 nan 8.150 nan 0.000 0.453 248 L N -1.288 119.959 121.223 0.041 0.000 2.056 248 L HA -0.176 4.164 4.340 -0.001 0.000 0.207 248 L C 3.138 180.033 176.870 0.042 0.000 1.078 248 L CA 1.085 55.953 54.840 0.047 0.000 0.749 248 L CB -0.647 41.440 42.059 0.046 0.000 0.901 248 L HN 0.464 nan 8.230 nan 0.000 0.433 249 A N 0.252 123.090 122.820 0.031 0.000 1.933 249 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 249 A C 2.096 179.695 177.584 0.024 0.000 1.175 249 A CA 1.253 53.305 52.037 0.025 0.000 0.628 249 A CB -0.673 18.336 19.000 0.016 0.000 0.814 249 A HN 0.416 nan 8.150 nan 0.000 0.444 250 L N -1.619 119.617 121.223 0.021 0.000 2.622 250 L HA 0.123 4.463 4.340 -0.001 0.000 0.233 250 L C 1.782 178.661 176.870 0.016 0.000 1.156 250 L CA 0.661 55.509 54.840 0.015 0.000 0.866 250 L CB -0.444 41.620 42.059 0.009 0.000 0.980 250 L HN 0.625 nan 8.230 nan 0.000 0.448 251 G N -0.770 108.051 108.800 0.035 0.000 2.316 251 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.203 251 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.203 251 G C 0.470 175.425 174.900 0.090 0.000 0.999 251 G CA -0.211 44.919 45.100 0.050 0.000 0.649 251 G HN 0.434 nan 8.290 nan 0.000 0.489 252 A N 0.826 123.688 122.820 0.069 0.000 2.531 252 A HA 0.456 4.775 4.320 -0.001 0.000 0.236 252 A C 1.223 178.892 177.584 0.142 0.000 1.062 252 A CA 1.154 53.252 52.037 0.102 0.000 0.760 252 A CB 0.168 19.206 19.000 0.064 0.000 0.995 252 A HN 0.312 nan 8.150 nan 0.000 0.501 253 D N 0.670 121.180 120.400 0.185 0.000 2.137 253 D HA 0.052 4.692 4.640 -0.001 0.000 0.202 253 D C 0.090 176.443 176.300 0.088 0.000 0.970 253 D CA 1.308 55.390 54.000 0.137 0.000 0.837 253 D CB 0.055 40.933 40.800 0.131 0.000 0.981 253 D HN 0.469 nan 8.370 nan 0.000 0.475 254 L N 0.412 121.687 121.223 0.087 0.000 2.401 254 L HA 0.426 4.765 4.340 -0.001 0.000 0.266 254 L C -0.805 176.095 176.870 0.051 0.000 0.991 254 L CA -0.820 54.058 54.840 0.064 0.000 0.818 254 L CB 3.340 45.436 42.059 0.062 0.000 1.321 254 L HN -0.287 nan 8.230 nan 0.000 0.413 255 V N 4.460 124.397 119.914 0.038 0.000 2.531 255 V HA 0.730 4.849 4.120 -0.001 0.000 0.301 255 V C -1.225 174.866 176.094 -0.004 0.000 1.034 255 V CA -0.485 61.815 62.300 0.000 0.000 0.865 255 V CB 1.887 33.723 31.823 0.021 0.000 0.995 255 V HN 0.613 nan 8.190 nan 0.000 0.424 256 L N 5.593 126.769 121.223 -0.078 0.000 2.341 256 L HA 0.822 5.162 4.340 -0.001 0.000 0.267 256 L C -0.730 176.010 176.870 -0.217 0.000 1.009 256 L CA 0.070 54.880 54.840 -0.049 0.000 0.819 256 L CB 2.231 44.294 42.059 0.008 0.000 1.323 256 L HN 0.742 nan 8.230 nan 0.000 0.425 257 H N 0.666 119.730 119.070 -0.010 0.000 2.907 257 H HA 0.494 5.049 4.556 -0.001 0.000 0.361 257 H C -1.071 174.218 175.328 -0.064 0.000 1.194 257 H CA -0.589 55.447 56.048 -0.021 0.000 1.152 257 H CB 2.263 32.019 29.762 -0.010 0.000 1.867 257 H HN 0.725 nan 8.280 nan 0.000 0.561 258 S N 0.632 116.362 115.700 0.050 0.000 2.426 258 S HA 0.352 4.821 4.470 -0.001 0.000 0.236 258 S C 1.007 175.564 174.600 -0.073 0.000 1.368 258 S CA -0.191 57.964 58.200 -0.075 0.000 1.154 258 S CB -0.042 63.042 63.200 -0.193 0.000 1.037 258 S HN 0.715 nan 8.310 nan 0.000 0.481 259 A N 3.463 126.256 122.820 -0.046 0.000 2.245 259 A HA -0.029 4.291 4.320 -0.001 0.000 0.217 259 A C 1.954 179.475 177.584 -0.105 0.000 1.171 259 A CA 1.914 53.914 52.037 -0.061 0.000 0.688 259 A CB -1.071 17.893 19.000 -0.059 0.000 0.781 259 A HN 0.766 nan 8.150 nan 0.000 0.479 260 T N -0.036 114.428 114.554 -0.151 0.000 2.929 260 T HA -0.095 4.255 4.350 -0.001 0.000 0.271 260 T C 1.722 176.258 174.700 -0.272 0.000 1.085 260 T CA 1.455 63.441 62.100 -0.191 0.000 1.125 260 T CB -0.018 68.721 68.868 -0.214 0.000 0.874 260 T HN 0.534 nan 8.240 nan 0.000 0.494 261 K N 0.699 120.892 120.400 -0.345 0.000 2.564 261 K HA 0.242 4.562 4.320 -0.001 0.000 0.204 261 K C 1.794 178.172 176.600 -0.371 0.000 1.073 261 K CA 0.535 56.504 56.287 -0.530 0.000 1.137 261 K CB -1.029 30.978 32.500 -0.822 0.000 1.490 261 K HN 0.224 nan 8.250 nan 0.000 0.466 262 F N 1.940 121.841 119.950 -0.082 0.000 2.149 262 F HA 0.050 4.577 4.527 -0.000 0.000 0.294 262 F C 2.492 178.272 175.800 -0.033 0.000 1.095 262 F CA 0.712 58.705 58.000 -0.011 0.000 1.276 262 F CB -0.734 38.297 39.000 0.052 0.000 1.023 262 F HN -0.027 nan 8.300 nan 0.000 0.480 263 L N -0.353 120.940 121.223 0.117 0.000 1.971 263 L HA -0.223 4.116 4.340 -0.001 0.000 0.215 263 L C 2.748 179.632 176.870 0.022 0.000 1.072 263 L CA 1.774 56.629 54.840 0.025 0.000 0.758 263 L CB -1.572 40.457 42.059 -0.050 0.000 0.889 263 L HN 0.294 nan 8.230 nan 0.000 0.433 264 G N -1.408 107.391 108.800 -0.002 0.000 2.404 264 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.215 264 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.215 264 G C 1.339 176.312 174.900 0.122 0.000 1.174 264 G CA 0.867 45.980 45.100 0.022 0.000 0.780 264 G HN 0.617 nan 8.290 nan 0.000 0.537 265 G N -0.832 107.983 108.800 0.025 0.000 2.186 265 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.266 265 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.266 265 G C 0.637 175.407 174.900 -0.217 0.000 0.982 265 G CA 1.270 46.336 45.100 -0.057 0.000 0.670 265 G HN 0.726 nan 8.290 nan 0.000 0.533 266 H N -0.659 118.374 119.070 -0.062 0.000 2.662 266 H HA 0.298 4.853 4.556 -0.001 0.000 0.268 266 H C 1.230 176.517 175.328 -0.070 0.000 1.152 266 H CA -0.214 55.805 56.048 -0.050 0.000 1.072 266 H CB 0.286 30.025 29.762 -0.039 0.000 1.660 266 H HN 0.272 nan 8.280 nan 0.000 0.584 267 N N 1.786 120.468 118.700 -0.031 0.000 2.696 267 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 267 N C -0.492 174.982 175.510 -0.059 0.000 1.090 267 N CA 1.572 54.575 53.050 -0.079 0.000 0.716 267 N CB -0.921 37.512 38.487 -0.089 0.000 1.020 267 N HN 0.732 nan 8.380 nan 0.000 0.548 268 D N -1.725 118.657 120.400 -0.031 0.000 2.673 268 D HA 0.382 5.022 4.640 -0.001 0.000 0.278 268 D C -0.063 176.209 176.300 -0.047 0.000 1.393 268 D CA -0.512 53.465 54.000 -0.038 0.000 0.805 268 D CB 0.133 40.923 40.800 -0.018 0.000 1.110 268 D HN 0.058 nan 8.370 nan 0.000 0.476 269 V N 0.022 119.899 119.914 -0.062 0.000 2.963 269 V HA 0.271 4.391 4.120 -0.001 0.000 0.272 269 V C -1.938 174.107 176.094 -0.080 0.000 1.559 269 V CA -0.840 61.422 62.300 -0.063 0.000 0.959 269 V CB 1.730 33.522 31.823 -0.051 0.000 1.202 269 V HN 0.164 nan 8.190 nan 0.000 0.447 270 L N 5.350 126.527 121.223 -0.077 0.000 2.334 270 L HA 1.028 5.368 4.340 -0.001 0.000 0.275 270 L C 0.200 177.024 176.870 -0.076 0.000 1.036 270 L CA -0.172 54.615 54.840 -0.088 0.000 0.807 270 L CB 1.568 43.578 42.059 -0.082 0.000 1.231 270 L HN 1.028 nan 8.230 nan 0.000 0.438 271 A N 1.076 123.846 122.820 -0.084 0.000 2.590 271 A HA 0.711 5.031 4.320 -0.001 0.000 0.294 271 A C -0.736 176.803 177.584 -0.075 0.000 1.046 271 A CA -0.099 51.896 52.037 -0.070 0.000 0.684 271 A CB 1.318 20.281 19.000 -0.063 0.000 1.279 271 A HN 0.787 nan 8.150 nan 0.000 0.415 272 G N -0.942 107.817 108.800 -0.068 0.000 2.489 272 G HA2 0.610 4.570 3.960 -0.001 0.000 0.327 272 G HA3 0.610 4.570 3.960 -0.001 0.000 0.327 272 G C -0.994 173.875 174.900 -0.051 0.000 1.189 272 G CA -0.503 44.556 45.100 -0.068 0.000 0.962 272 G HN 1.362 nan 8.290 nan 0.000 0.486 273 C N -0.041 119.244 119.300 -0.025 0.000 2.880 273 C HA 0.732 5.191 4.460 -0.001 0.000 0.320 273 C C -0.965 174.033 174.990 0.014 0.000 1.176 273 C CA -0.505 58.517 59.018 0.007 0.000 1.390 273 C CB 0.481 28.270 27.740 0.083 0.000 1.846 273 C HN 0.600 nan 8.230 nan 0.000 0.478 274 I N 4.053 124.624 120.570 0.003 0.000 2.590 274 I HA 0.290 4.460 4.170 -0.001 0.000 0.283 274 I C -0.375 175.750 176.117 0.014 0.000 1.154 274 I CA 0.216 61.518 61.300 0.004 0.000 1.067 274 I CB 1.761 39.741 38.000 -0.034 0.000 1.243 274 I HN 0.554 nan 8.210 nan 0.000 0.451 275 S N 3.220 118.945 115.700 0.041 0.000 2.621 275 S HA 1.008 5.477 4.470 -0.001 0.000 0.302 275 S C 0.133 174.755 174.600 0.036 0.000 1.093 275 S CA -0.606 57.617 58.200 0.037 0.000 1.017 275 S CB 2.415 65.647 63.200 0.052 0.000 1.077 275 S HN 0.988 nan 8.310 nan 0.000 0.517 276 G N 0.932 109.751 108.800 0.031 0.000 2.344 276 G HA2 0.389 4.349 3.960 -0.001 0.000 0.282 276 G HA3 0.389 4.349 3.960 -0.001 0.000 0.282 276 G C -3.575 171.341 174.900 0.026 0.000 1.281 276 G CA -0.730 44.390 45.100 0.033 0.000 0.877 276 G HN 0.513 nan 8.290 nan 0.000 0.494 277 P HA 0.341 nan 4.420 nan 0.000 0.278 277 P C 1.062 178.372 177.300 0.016 0.000 1.238 277 P CA -0.471 62.641 63.100 0.019 0.000 0.794 277 P CB 1.887 33.596 31.700 0.015 0.000 0.955 278 L N 2.490 123.722 121.223 0.016 0.000 1.990 278 L HA -0.228 4.112 4.340 -0.001 0.000 0.213 278 L C 2.648 179.524 176.870 0.011 0.000 1.072 278 L CA 2.056 56.906 54.840 0.016 0.000 0.755 278 L CB -0.611 41.459 42.059 0.018 0.000 0.889 278 L HN 0.458 nan 8.230 nan 0.000 0.432 279 K N -0.578 119.827 120.400 0.008 0.000 2.127 279 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 279 K C 1.985 178.587 176.600 0.004 0.000 1.047 279 K CA 1.703 57.993 56.287 0.005 0.000 0.927 279 K CB -0.131 32.370 32.500 0.002 0.000 0.716 279 K HN 0.369 nan 8.250 nan 0.000 0.450 280 L N -0.558 120.668 121.223 0.006 0.000 2.189 280 L HA -0.078 4.261 4.340 -0.001 0.000 0.199 280 L C 2.353 179.224 176.870 0.002 0.000 1.074 280 L CA 0.376 55.219 54.840 0.006 0.000 0.783 280 L CB -0.347 41.719 42.059 0.012 0.000 0.955 280 L HN -0.009 nan 8.230 nan 0.000 0.460 281 V N -0.158 119.757 119.914 0.003 0.000 2.594 281 V HA -0.253 3.867 4.120 -0.001 0.000 0.253 281 V C 2.691 178.776 176.094 -0.015 0.000 1.069 281 V CA 2.139 64.436 62.300 -0.006 0.000 1.082 281 V CB -0.037 31.786 31.823 -0.000 0.000 0.680 281 V HN 0.638 nan 8.190 nan 0.000 0.469 282 S N -1.390 114.306 115.700 -0.007 0.000 2.436 282 S HA -0.111 4.358 4.470 -0.001 0.000 0.228 282 S C 1.841 176.427 174.600 -0.025 0.000 1.014 282 S CA 0.991 59.184 58.200 -0.012 0.000 0.950 282 S CB -0.356 62.846 63.200 0.003 0.000 0.784 282 S HN 0.670 nan 8.310 nan 0.000 0.504 283 E N 1.267 121.458 120.200 -0.015 0.000 2.150 283 E HA 0.040 4.390 4.350 -0.001 0.000 0.193 283 E C 1.917 178.506 176.600 -0.018 0.000 0.985 283 E CA 0.956 57.349 56.400 -0.012 0.000 0.814 283 E CB -0.247 29.452 29.700 -0.002 0.000 0.752 283 E HN 0.675 nan 8.360 nan 0.000 0.466 284 I N 0.306 120.862 120.570 -0.024 0.000 2.333 284 I HA -0.171 3.999 4.170 -0.001 0.000 0.246 284 I C 2.615 178.709 176.117 -0.039 0.000 1.106 284 I CA 0.585 61.869 61.300 -0.026 0.000 1.411 284 I CB -0.188 37.789 38.000 -0.039 0.000 1.082 284 I HN -0.032 nan 8.210 nan 0.000 0.420 285 R N 1.641 122.095 120.500 -0.076 0.000 2.117 285 R HA -0.208 4.132 4.340 -0.001 0.000 0.243 285 R C 1.972 178.086 176.300 -0.309 0.000 1.143 285 R CA 1.890 57.901 56.100 -0.148 0.000 0.968 285 R CB -0.274 29.946 30.300 -0.134 0.000 0.863 285 R HN 0.301 nan 8.270 nan 0.000 0.444 286 N N 0.541 119.126 118.700 -0.191 0.000 2.039 286 N HA -0.173 4.566 4.740 -0.001 0.000 0.193 286 N C 1.548 177.037 175.510 -0.035 0.000 1.044 286 N CA 1.441 54.407 53.050 -0.140 0.000 0.847 286 N CB -0.548 37.915 38.487 -0.040 0.000 1.030 286 N HN 0.212 nan 8.380 nan 0.000 0.422 287 L N 0.765 121.993 121.223 0.009 0.000 2.187 287 L HA -0.158 4.181 4.340 -0.001 0.000 0.213 287 L C 2.096 179.026 176.870 0.099 0.000 1.100 287 L CA 1.725 56.598 54.840 0.054 0.000 0.765 287 L CB -0.818 41.270 42.059 0.048 0.000 0.904 287 L HN 0.293 nan 8.230 nan 0.000 0.437 288 H N -1.255 117.799 119.070 -0.027 0.000 2.389 288 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 288 H C 1.979 177.409 175.328 0.169 0.000 1.081 288 H CA 2.225 58.287 56.048 0.022 0.000 1.345 288 H CB -0.244 29.498 29.762 -0.033 0.000 1.393 288 H HN 0.621 nan 8.280 nan 0.000 0.520 289 H N -1.215 117.897 119.070 0.071 0.000 2.545 289 H HA 0.013 4.569 4.556 -0.001 0.000 0.282 289 H C 1.754 177.173 175.328 0.151 0.000 1.020 289 H CA 0.778 56.910 56.048 0.141 0.000 1.243 289 H CB 0.461 30.348 29.762 0.207 0.000 1.377 289 H HN 0.374 nan 8.280 nan 0.000 0.581 290 I N -0.154 120.532 120.570 0.194 0.000 2.810 290 I HA -0.124 4.045 4.170 -0.001 0.000 0.262 290 I C 1.553 177.721 176.117 0.085 0.000 1.131 290 I CA 0.419 61.803 61.300 0.139 0.000 1.453 290 I CB 0.282 38.346 38.000 0.106 0.000 1.161 290 I HN 0.165 nan 8.210 nan 0.000 0.444 291 L N 0.789 122.050 121.223 0.064 0.000 2.395 291 L HA 0.129 4.468 4.340 -0.001 0.000 0.218 291 L C 1.299 178.175 176.870 0.010 0.000 1.130 291 L CA 0.462 55.330 54.840 0.046 0.000 0.826 291 L CB -0.846 41.251 42.059 0.064 0.000 0.941 291 L HN 0.427 nan 8.230 nan 0.000 0.451 292 G N 1.087 109.854 108.800 -0.055 0.000 2.395 292 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.292 292 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.292 292 G C 0.621 175.469 174.900 -0.087 0.000 0.953 292 G CA 0.279 45.301 45.100 -0.129 0.000 1.207 292 G HN 0.540 nan 8.290 nan 0.000 0.503 293 G N -0.294 108.489 108.800 -0.029 0.000 3.882 293 G HA2 0.684 4.643 3.960 -0.001 0.000 0.283 293 G HA3 0.684 4.643 3.960 -0.001 0.000 0.283 293 G C 0.852 175.852 174.900 0.167 0.000 1.283 293 G CA 0.839 45.988 45.100 0.082 0.000 1.402 293 G HN 1.512 nan 8.290 nan 0.000 0.618 294 A N 0.111 122.961 122.820 0.050 0.000 2.536 294 A HA 0.414 4.734 4.320 -0.001 0.000 0.234 294 A C 0.005 177.622 177.584 0.055 0.000 1.076 294 A CA 0.029 52.115 52.037 0.083 0.000 0.769 294 A CB 0.481 19.455 19.000 -0.044 0.000 1.020 294 A HN 0.847 nan 8.150 nan 0.000 0.508 295 L N 1.741 122.991 121.223 0.045 0.000 2.296 295 L HA 0.324 4.664 4.340 -0.001 0.000 0.286 295 L C 0.322 177.175 176.870 -0.029 0.000 1.023 295 L CA -0.479 54.361 54.840 0.001 0.000 0.812 295 L CB 1.041 43.097 42.059 -0.004 0.000 1.223 295 L HN 0.817 nan 8.230 nan 0.000 0.421 296 N N 5.439 124.118 118.700 -0.035 0.000 2.492 296 N HA 0.108 4.848 4.740 -0.001 0.000 0.262 296 N C -1.937 173.553 175.510 -0.034 0.000 1.202 296 N CA -1.082 51.941 53.050 -0.045 0.000 0.926 296 N CB 1.694 40.155 38.487 -0.042 0.000 1.078 296 N HN 0.472 nan 8.380 nan 0.000 0.454 297 P HA -0.122 nan 4.420 nan 0.000 0.216 297 P C 0.735 178.043 177.300 0.014 0.000 1.150 297 P CA 1.270 64.358 63.100 -0.020 0.000 0.843 297 P CB 0.242 31.920 31.700 -0.036 0.000 0.787 298 N N -0.721 117.978 118.700 -0.000 0.000 2.309 298 N HA -0.098 4.642 4.740 -0.001 0.000 0.182 298 N C 1.630 177.169 175.510 0.049 0.000 1.018 298 N CA 1.411 54.476 53.050 0.024 0.000 0.876 298 N CB -0.467 38.015 38.487 -0.008 0.000 0.972 298 N HN 0.127 nan 8.380 nan 0.000 0.434 299 A N 1.245 124.073 122.820 0.013 0.000 1.874 299 A HA 0.176 4.496 4.320 -0.001 0.000 0.214 299 A C 2.406 179.990 177.584 -0.001 0.000 1.189 299 A CA 1.378 53.413 52.037 -0.003 0.000 0.615 299 A CB -0.696 18.291 19.000 -0.022 0.000 0.830 299 A HN 0.263 nan 8.150 nan 0.000 0.443 300 A N -1.506 121.318 122.820 0.007 0.000 1.978 300 A HA -0.170 4.150 4.320 -0.001 0.000 0.220 300 A C 2.120 179.714 177.584 0.017 0.000 1.170 300 A CA 1.812 53.849 52.037 0.000 0.000 0.636 300 A CB -0.749 18.252 19.000 0.002 0.000 0.810 300 A HN 0.747 nan 8.150 nan 0.000 0.448 301 Y N -0.036 120.233 120.300 -0.052 0.000 2.243 301 Y HA 0.026 4.576 4.550 -0.001 0.000 0.293 301 Y C 1.900 177.763 175.900 -0.062 0.000 1.124 301 Y CA 1.305 59.373 58.100 -0.053 0.000 1.159 301 Y CB -0.169 38.261 38.460 -0.048 0.000 1.008 301 Y HN 0.187 nan 8.280 nan 0.000 0.527 302 L N -0.296 120.899 121.223 -0.046 0.000 2.191 302 L HA -0.229 4.111 4.340 -0.001 0.000 0.212 302 L C 2.095 178.848 176.870 -0.194 0.000 1.103 302 L CA 1.267 56.027 54.840 -0.133 0.000 0.769 302 L CB -0.365 41.667 42.059 -0.044 0.000 0.908 302 L HN 0.348 nan 8.230 nan 0.000 0.438 303 I N -0.769 119.710 120.570 -0.152 0.000 2.339 303 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 303 I C 2.346 178.362 176.117 -0.168 0.000 1.096 303 I CA 0.782 62.008 61.300 -0.124 0.000 1.408 303 I CB 0.014 37.963 38.000 -0.086 0.000 1.092 303 I HN 0.095 nan 8.210 nan 0.000 0.423 304 I N 0.549 120.988 120.570 -0.217 0.000 2.151 304 I HA -0.368 3.802 4.170 -0.001 0.000 0.243 304 I C 2.796 178.735 176.117 -0.297 0.000 1.080 304 I CA 1.517 62.675 61.300 -0.236 0.000 1.339 304 I CB -0.443 37.412 38.000 -0.242 0.000 1.039 304 I HN 0.232 nan 8.210 nan 0.000 0.409 305 R N 0.794 121.012 120.500 -0.470 0.000 2.073 305 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 305 R C 2.333 178.496 176.300 -0.229 0.000 1.134 305 R CA 1.666 57.515 56.100 -0.418 0.000 0.952 305 R CB -0.574 29.388 30.300 -0.564 0.000 0.850 305 R HN 0.447 nan 8.270 nan 0.000 0.433 306 G N 0.351 109.035 108.800 -0.193 0.000 2.462 306 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.220 306 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.220 306 G C 1.311 176.234 174.900 0.039 0.000 1.121 306 G CA 0.526 45.614 45.100 -0.020 0.000 0.758 306 G HN 0.272 nan 8.290 nan 0.000 0.559 307 M N 0.227 119.803 119.600 -0.039 0.000 2.618 307 M HA 0.126 4.606 4.480 -0.001 0.000 0.240 307 M C 1.723 178.008 176.300 -0.025 0.000 1.123 307 M CA 0.403 55.686 55.300 -0.028 0.000 1.060 307 M CB 0.216 32.771 32.600 -0.076 0.000 1.535 307 M HN 0.055 nan 8.290 nan 0.000 0.507 308 K N 0.019 120.401 120.400 -0.029 0.000 2.432 308 K HA -0.000 4.319 4.320 -0.001 0.000 0.196 308 K C 1.328 177.999 176.600 0.117 0.000 1.038 308 K CA 1.250 57.526 56.287 -0.018 0.000 0.986 308 K CB -0.119 32.349 32.500 -0.053 0.000 0.782 308 K HN 0.378 nan 8.250 nan 0.000 0.485 309 T N -2.462 112.184 114.554 0.154 0.000 3.337 309 T HA 0.123 4.472 4.350 -0.001 0.000 0.299 309 T C 1.259 176.083 174.700 0.206 0.000 0.998 309 T CA -0.409 61.809 62.100 0.196 0.000 0.948 309 T CB -0.006 68.924 68.868 0.104 0.000 1.170 309 T HN -0.092 nan 8.240 nan 0.000 0.508 310 L N 3.117 124.480 121.223 0.234 0.000 1.990 310 L HA -0.147 4.193 4.340 -0.001 0.000 0.213 310 L C 2.714 179.704 176.870 0.199 0.000 1.072 310 L CA 2.490 57.431 54.840 0.169 0.000 0.755 310 L CB -0.780 41.332 42.059 0.089 0.000 0.889 310 L HN 0.646 nan 8.230 nan 0.000 0.432 311 H N -0.591 118.480 119.070 0.002 0.000 2.319 311 H HA -0.173 4.382 4.556 -0.001 0.000 0.299 311 H C 2.195 177.531 175.328 0.013 0.000 1.092 311 H CA 2.115 58.163 56.048 -0.001 0.000 1.302 311 H CB -1.380 28.380 29.762 -0.004 0.000 1.373 311 H HN 0.430 nan 8.280 nan 0.000 0.497 312 L N 0.199 121.090 121.223 -0.555 0.000 2.042 312 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 312 L C 3.100 179.907 176.870 -0.105 0.000 1.076 312 L CA 1.619 56.244 54.840 -0.358 0.000 0.749 312 L CB -0.496 41.349 42.059 -0.356 0.000 0.893 312 L HN 0.192 nan 8.230 nan 0.000 0.432 313 R N -0.295 120.188 120.500 -0.029 0.000 2.062 313 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 313 R C 2.328 178.678 176.300 0.083 0.000 1.136 313 R CA 1.184 57.310 56.100 0.044 0.000 0.948 313 R CB -0.527 29.815 30.300 0.069 0.000 0.845 313 R HN 0.139 nan 8.270 nan 0.000 0.430 314 V N 1.353 121.311 119.914 0.073 0.000 2.287 314 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 314 V C 2.390 178.501 176.094 0.030 0.000 1.053 314 V CA 1.797 64.121 62.300 0.040 0.000 1.027 314 V CB -0.577 31.230 31.823 -0.027 0.000 0.646 314 V HN 0.374 nan 8.190 nan 0.000 0.447 315 Q N -0.583 119.224 119.800 0.013 0.000 2.045 315 Q HA -0.355 3.984 4.340 -0.001 0.000 0.206 315 Q C 2.390 178.403 176.000 0.022 0.000 0.991 315 Q CA 2.621 58.426 55.803 0.003 0.000 0.851 315 Q CB -0.185 28.542 28.738 -0.018 0.000 0.911 315 Q HN 0.704 nan 8.270 nan 0.000 0.418 316 Q N 0.445 120.264 119.800 0.032 0.000 2.020 316 Q HA -0.228 4.112 4.340 -0.001 0.000 0.202 316 Q C 1.854 177.912 176.000 0.096 0.000 0.982 316 Q CA 2.018 57.853 55.803 0.054 0.000 0.838 316 Q CB -0.114 28.662 28.738 0.063 0.000 0.899 316 Q HN 0.354 nan 8.270 nan 0.000 0.423 317 Q N -0.369 119.516 119.800 0.142 0.000 2.234 317 Q HA -0.159 4.181 4.340 -0.001 0.000 0.206 317 Q C 1.690 177.804 176.000 0.191 0.000 0.980 317 Q CA 1.269 57.205 55.803 0.223 0.000 0.869 317 Q CB -0.059 28.871 28.738 0.319 0.000 0.912 317 Q HN 0.434 nan 8.270 nan 0.000 0.436 318 N N -0.545 118.230 118.700 0.125 0.000 2.270 318 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 318 N C 1.457 177.034 175.510 0.112 0.000 1.016 318 N CA 1.054 54.182 53.050 0.131 0.000 0.870 318 N CB -0.014 38.506 38.487 0.054 0.000 0.979 318 N HN 0.078 nan 8.380 nan 0.000 0.431 319 S N 0.179 115.906 115.700 0.045 0.000 2.354 319 S HA -0.069 4.401 4.470 -0.001 0.000 0.200 319 S C 1.936 176.493 174.600 -0.071 0.000 1.055 319 S CA 1.551 59.736 58.200 -0.026 0.000 1.077 319 S CB -1.005 62.155 63.200 -0.066 0.000 0.992 319 S HN 0.301 nan 8.310 nan 0.000 0.423 320 T N 2.944 117.478 114.554 -0.034 0.000 2.777 320 T HA -0.333 4.017 4.350 -0.001 0.000 0.259 320 T C 1.861 176.327 174.700 -0.389 0.000 1.034 320 T CA 1.796 63.892 62.100 -0.007 0.000 1.161 320 T CB -0.946 67.968 68.868 0.077 0.000 0.843 320 T HN 0.516 nan 8.240 nan 0.000 0.477 321 A N 0.978 123.607 122.820 -0.317 0.000 1.832 321 A HA 0.056 4.375 4.320 -0.001 0.000 0.214 321 A C 2.288 179.523 177.584 -0.581 0.000 1.200 321 A CA 1.633 53.402 52.037 -0.446 0.000 0.610 321 A CB -0.941 18.075 19.000 0.026 0.000 0.842 321 A HN 0.400 nan 8.150 nan 0.000 0.444 322 L N 0.206 121.249 121.223 -0.299 0.000 2.012 322 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 322 L C 2.561 179.307 176.870 -0.207 0.000 1.073 322 L CA 2.072 56.799 54.840 -0.189 0.000 0.748 322 L CB -0.578 41.595 42.059 0.190 0.000 0.891 322 L HN 0.352 nan 8.230 nan 0.000 0.431 323 R N -1.192 119.198 120.500 -0.183 0.000 2.062 323 R HA -0.104 4.236 4.340 -0.001 0.000 0.231 323 R C 2.116 178.350 176.300 -0.109 0.000 1.136 323 R CA 1.513 57.520 56.100 -0.156 0.000 0.948 323 R CB -0.922 29.206 30.300 -0.287 0.000 0.845 323 R HN 0.367 nan 8.270 nan 0.000 0.430 324 M N 0.850 120.368 119.600 -0.137 0.000 2.267 324 M HA -0.056 4.424 4.480 -0.001 0.000 0.263 324 M C 2.323 178.463 176.300 -0.266 0.000 1.063 324 M CA 1.266 56.432 55.300 -0.223 0.000 1.090 324 M CB -0.974 31.283 32.600 -0.571 0.000 1.392 324 M HN 0.192 nan 8.290 nan 0.000 0.422 325 A N 0.128 122.751 122.820 -0.328 0.000 1.902 325 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 325 A C 2.049 179.528 177.584 -0.175 0.000 1.181 325 A CA 1.636 53.504 52.037 -0.282 0.000 0.623 325 A CB -0.545 18.173 19.000 -0.470 0.000 0.818 325 A HN 0.569 nan 8.150 nan 0.000 0.443 326 E N -0.221 119.889 120.200 -0.150 0.000 2.072 326 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 326 E C 1.887 178.433 176.600 -0.090 0.000 0.985 326 E CA 1.058 57.396 56.400 -0.104 0.000 0.801 326 E CB -0.270 29.378 29.700 -0.086 0.000 0.750 326 E HN 0.679 nan 8.360 nan 0.000 0.452 327 I N 1.142 121.662 120.570 -0.083 0.000 2.179 327 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 327 I C 2.393 178.466 176.117 -0.072 0.000 1.088 327 I CA 1.144 62.411 61.300 -0.055 0.000 1.357 327 I CB -0.327 37.648 38.000 -0.041 0.000 1.051 327 I HN 0.126 nan 8.210 nan 0.000 0.409 328 L N 0.427 121.552 121.223 -0.162 0.000 2.042 328 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 328 L C 2.596 179.382 176.870 -0.140 0.000 1.076 328 L CA 1.580 56.275 54.840 -0.242 0.000 0.749 328 L CB -0.628 41.160 42.059 -0.453 0.000 0.893 328 L HN 0.293 nan 8.230 nan 0.000 0.432 329 E N 0.557 120.683 120.200 -0.123 0.000 2.160 329 E HA -0.211 4.139 4.350 -0.001 0.000 0.195 329 E C 1.815 178.365 176.600 -0.084 0.000 0.991 329 E CA 1.239 57.574 56.400 -0.109 0.000 0.810 329 E CB 0.015 29.645 29.700 -0.116 0.000 0.742 329 E HN 0.435 nan 8.360 nan 0.000 0.466 330 A N -0.017 122.764 122.820 -0.064 0.000 2.337 330 A HA 0.028 4.347 4.320 -0.001 0.000 0.227 330 A C 0.206 177.762 177.584 -0.048 0.000 1.259 330 A CA -0.238 51.763 52.037 -0.059 0.000 0.870 330 A CB -0.201 18.762 19.000 -0.061 0.000 0.927 330 A HN 0.298 nan 8.150 nan 0.000 0.497 331 H N 0.972 119.973 119.070 -0.117 0.000 2.502 331 H HA 0.237 4.793 4.556 -0.001 0.000 0.327 331 H C -1.772 173.500 175.328 -0.093 0.000 1.099 331 H CA -1.354 54.627 56.048 -0.112 0.000 1.323 331 H CB 1.783 31.453 29.762 -0.154 0.000 1.450 331 H HN 0.103 nan 8.280 nan 0.000 0.502 332 P HA 0.012 nan 4.420 nan 0.000 0.242 332 P C 0.504 177.831 177.300 0.045 0.000 1.197 332 P CA 0.720 63.782 63.100 -0.063 0.000 0.765 332 P CB 0.454 32.073 31.700 -0.134 0.000 0.936 333 K N -0.850 119.679 120.400 0.215 0.000 2.374 333 K HA 0.194 4.513 4.320 -0.001 0.000 0.202 333 K C -0.121 176.503 176.600 0.041 0.000 1.040 333 K CA 0.119 56.484 56.287 0.130 0.000 1.085 333 K CB 0.802 33.387 32.500 0.141 0.000 0.873 333 K HN -0.108 nan 8.250 nan 0.000 0.539 334 V N 1.545 121.486 119.914 0.046 0.000 2.328 334 V HA 0.246 4.366 4.120 -0.001 0.000 0.278 334 V C 0.969 177.095 176.094 0.054 0.000 1.021 334 V CA -0.499 61.814 62.300 0.022 0.000 0.838 334 V CB 1.269 33.049 31.823 -0.073 0.000 0.999 334 V HN 0.166 nan 8.190 nan 0.000 0.447 335 R N 2.291 122.848 120.500 0.095 0.000 2.081 335 R HA -0.056 4.284 4.340 -0.001 0.000 0.235 335 R C 0.767 177.130 176.300 0.105 0.000 1.131 335 R CA 1.388 57.543 56.100 0.092 0.000 0.960 335 R CB 0.162 30.531 30.300 0.115 0.000 0.856 335 R HN 0.788 nan 8.270 nan 0.000 0.436 336 H N -1.815 117.267 119.070 0.021 0.000 3.042 336 H HA 0.361 4.916 4.556 -0.001 0.000 0.346 336 H C -1.879 173.402 175.328 -0.079 0.000 1.294 336 H CA -0.709 55.282 56.048 -0.094 0.000 1.141 336 H CB 1.779 31.426 29.762 -0.191 0.000 1.872 336 H HN -0.126 nan 8.280 nan 0.000 0.541 337 V N 4.295 124.235 119.914 0.044 0.000 2.569 337 V HA 0.258 4.377 4.120 -0.001 0.000 0.301 337 V C -1.205 174.967 176.094 0.130 0.000 1.044 337 V CA -0.643 61.752 62.300 0.159 0.000 0.874 337 V CB 1.389 33.245 31.823 0.055 0.000 1.002 337 V HN 0.547 nan 8.190 nan 0.000 0.424 338 Y N 4.804 125.386 120.300 0.470 0.000 2.335 338 Y HA 0.732 5.281 4.550 -0.000 0.000 0.339 338 Y C -0.496 175.687 175.900 0.472 0.000 0.987 338 Y CA -0.744 57.621 58.100 0.442 0.000 1.140 338 Y CB 1.224 39.920 38.460 0.393 0.000 1.173 338 Y HN 0.637 nan 8.280 nan 0.000 0.486 339 Y N 5.043 125.582 120.300 0.398 0.000 2.294 339 Y HA 0.255 4.805 4.550 -0.001 0.000 0.316 339 Y C -2.562 173.282 175.900 -0.094 0.000 1.265 339 Y CA -2.636 55.556 58.100 0.154 0.000 1.149 339 Y CB 1.934 40.455 38.460 0.102 0.000 1.293 339 Y HN 0.269 nan 8.280 nan 0.000 0.416 340 P HA -0.041 nan 4.420 nan 0.000 0.221 340 P C 1.347 178.089 177.300 -0.930 0.000 1.145 340 P CA 2.063 64.568 63.100 -0.990 0.000 0.795 340 P CB 0.302 31.596 31.700 -0.676 0.000 0.775 341 G N -0.894 107.145 108.800 -1.269 0.000 2.448 341 G HA2 -0.054 3.906 3.960 -0.001 0.000 0.218 341 G HA3 -0.054 3.906 3.960 -0.001 0.000 0.218 341 G C 0.657 175.212 174.900 -0.575 0.000 1.135 341 G CA 0.074 44.376 45.100 -1.331 0.000 0.784 341 G HN 0.205 nan 8.290 nan 0.000 0.543 342 L N 0.050 121.111 121.223 -0.269 0.000 2.476 342 L HA 0.140 4.479 4.340 -0.001 0.000 0.255 342 L C 1.699 178.155 176.870 -0.691 0.000 1.218 342 L CA -0.360 54.303 54.840 -0.295 0.000 0.819 342 L CB 0.670 42.695 42.059 -0.056 0.000 1.119 342 L HN 0.143 nan 8.230 nan 0.000 0.485 343 Q N -0.006 119.480 119.800 -0.525 0.000 2.354 343 Q HA -0.039 4.301 4.340 -0.001 0.000 0.203 343 Q C 1.893 177.814 176.000 -0.132 0.000 0.933 343 Q CA 0.999 56.528 55.803 -0.457 0.000 0.901 343 Q CB 0.315 28.925 28.738 -0.213 0.000 1.007 343 Q HN 0.825 nan 8.270 nan 0.000 0.495 344 S N -0.261 115.374 115.700 -0.109 0.000 2.555 344 S HA -0.056 4.413 4.470 -0.001 0.000 0.230 344 S C 0.787 175.396 174.600 0.015 0.000 0.978 344 S CA 0.029 58.195 58.200 -0.058 0.000 0.934 344 S CB -0.335 62.783 63.200 -0.136 0.000 0.766 344 S HN 0.299 nan 8.310 nan 0.000 0.533 345 H N 3.164 122.221 119.070 -0.022 0.000 2.803 345 H HA 0.159 4.715 4.556 -0.001 0.000 0.330 345 H C -1.782 173.595 175.328 0.081 0.000 1.057 345 H CA -1.365 54.712 56.048 0.047 0.000 1.458 345 H CB 1.255 31.030 29.762 0.022 0.000 1.470 345 H HN 0.019 nan 8.280 nan 0.000 0.560 346 P HA -0.159 nan 4.420 nan 0.000 0.216 346 P C 0.281 177.649 177.300 0.112 0.000 1.150 346 P CA 1.426 64.516 63.100 -0.017 0.000 0.843 346 P CB 0.303 31.934 31.700 -0.114 0.000 0.787 347 E N -1.811 118.509 120.200 0.200 0.000 2.815 347 E HA 0.041 4.390 4.350 -0.001 0.000 0.211 347 E C 0.636 177.179 176.600 -0.096 0.000 1.004 347 E CA -0.265 56.055 56.400 -0.133 0.000 1.173 347 E CB -0.909 28.746 29.700 -0.076 0.000 1.163 347 E HN 0.373 nan 8.360 nan 0.000 0.449 348 H N 2.070 121.145 119.070 0.008 0.000 2.521 348 H HA -0.102 4.454 4.556 -0.001 0.000 0.286 348 H C 1.854 177.153 175.328 -0.047 0.000 1.034 348 H CA 2.054 58.054 56.048 -0.080 0.000 1.278 348 H CB 0.011 29.763 29.762 -0.017 0.000 1.386 348 H HN 0.405 nan 8.280 nan 0.000 0.567 349 H N -1.433 117.577 119.070 -0.100 0.000 2.448 349 H HA 0.022 4.577 4.556 -0.001 0.000 0.292 349 H C 1.952 177.227 175.328 -0.088 0.000 1.035 349 H CA 1.110 57.070 56.048 -0.148 0.000 1.349 349 H CB -0.261 29.472 29.762 -0.048 0.000 1.425 349 H HN 0.431 nan 8.280 nan 0.000 0.539 350 I N 1.473 121.825 120.570 -0.362 0.000 2.480 350 I HA -0.048 4.121 4.170 -0.001 0.000 0.251 350 I C 2.884 178.949 176.117 -0.087 0.000 1.124 350 I CA 0.811 62.022 61.300 -0.148 0.000 1.444 350 I CB -0.155 37.739 38.000 -0.178 0.000 1.098 350 I HN 0.279 nan 8.210 nan 0.000 0.428 351 A N 0.449 123.202 122.820 -0.110 0.000 1.969 351 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 351 A C 2.328 179.985 177.584 0.123 0.000 1.169 351 A CA 1.428 53.467 52.037 0.003 0.000 0.635 351 A CB -0.366 18.613 19.000 -0.035 0.000 0.810 351 A HN 0.249 nan 8.150 nan 0.000 0.445 352 K N -0.072 120.336 120.400 0.013 0.000 2.057 352 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 352 K C 2.215 178.834 176.600 0.031 0.000 1.050 352 K CA 1.622 57.944 56.287 0.058 0.000 0.935 352 K CB -0.109 32.300 32.500 -0.151 0.000 0.715 352 K HN 0.673 nan 8.250 nan 0.000 0.439 353 K N 0.842 121.243 120.400 0.001 0.000 2.167 353 K HA -0.154 4.165 4.320 -0.001 0.000 0.203 353 K C 1.783 178.380 176.600 -0.004 0.000 1.052 353 K CA 1.335 57.623 56.287 0.002 0.000 0.956 353 K CB 0.049 32.555 32.500 0.010 0.000 0.735 353 K HN 0.175 nan 8.250 nan 0.000 0.451 354 Q N 0.453 120.250 119.800 -0.006 0.000 2.319 354 Q HA 0.198 4.538 4.340 -0.001 0.000 0.209 354 Q C 0.052 176.034 176.000 -0.030 0.000 0.884 354 Q CA -0.201 55.594 55.803 -0.013 0.000 0.938 354 Q CB 0.274 29.007 28.738 -0.007 0.000 1.098 354 Q HN 0.241 nan 8.270 nan 0.000 0.517 355 M N 0.482 120.055 119.600 -0.045 0.000 2.530 355 M HA 0.306 4.786 4.480 -0.001 0.000 0.307 355 M C 0.281 176.454 176.300 -0.212 0.000 1.161 355 M CA -0.450 54.782 55.300 -0.113 0.000 0.903 355 M CB 2.240 34.773 32.600 -0.111 0.000 1.711 355 M HN 0.058 nan 8.290 nan 0.000 0.451 356 T N -1.683 112.715 114.554 -0.259 0.000 3.039 356 T HA 0.322 4.672 4.350 -0.001 0.000 0.250 356 T C 0.632 175.034 174.700 -0.497 0.000 1.052 356 T CA 0.552 62.480 62.100 -0.287 0.000 1.125 356 T CB 0.207 68.976 68.868 -0.166 0.000 0.908 356 T HN 0.811 nan 8.240 nan 0.000 0.473 357 G N -0.466 108.002 108.800 -0.553 0.000 2.685 357 G HA2 0.567 4.527 3.960 -0.001 0.000 0.298 357 G HA3 0.567 4.527 3.960 -0.001 0.000 0.298 357 G C -0.839 173.564 174.900 -0.829 0.000 1.277 357 G CA -0.905 43.829 45.100 -0.611 0.000 0.986 357 G HN 0.149 nan 8.290 nan 0.000 0.487 358 F N 0.379 120.309 119.950 -0.034 0.000 2.683 358 F HA 0.502 5.028 4.527 -0.001 0.000 0.306 358 F C 1.323 177.066 175.800 -0.094 0.000 1.102 358 F CA -0.144 57.754 58.000 -0.171 0.000 1.244 358 F CB 0.501 39.257 39.000 -0.407 0.000 1.029 358 F HN 1.003 nan 8.300 nan 0.000 0.545 359 G N 0.273 109.142 108.800 0.115 0.000 2.710 359 G HA2 0.095 4.055 3.960 -0.001 0.000 0.668 359 G HA3 0.095 4.055 3.960 -0.001 0.000 0.668 359 G C 0.632 175.748 174.900 0.360 0.000 1.320 359 G CA -0.501 44.689 45.100 0.149 0.000 0.860 359 G HN 0.550 nan 8.290 nan 0.000 0.538 360 G N -0.663 108.414 108.800 0.461 0.000 3.324 360 G HA2 0.704 4.663 3.960 -0.001 0.000 0.251 360 G HA3 0.704 4.663 3.960 -0.001 0.000 0.251 360 G C 0.506 175.824 174.900 0.697 0.000 1.072 360 G CA 1.335 46.801 45.100 0.610 0.000 0.787 360 G HN 1.918 nan 8.290 nan 0.000 0.537 361 A N 0.300 123.507 122.820 0.644 0.000 2.305 361 A HA 0.767 5.086 4.320 -0.001 0.000 0.322 361 A C -1.015 176.891 177.584 0.536 0.000 1.187 361 A CA -0.437 51.908 52.037 0.514 0.000 0.825 361 A CB 1.826 21.058 19.000 0.388 0.000 1.164 361 A HN 0.323 nan 8.150 nan 0.000 0.498 362 V N 1.970 122.196 119.914 0.521 0.000 2.623 362 V HA 0.489 4.608 4.120 -0.001 0.000 0.304 362 V C -0.120 176.276 176.094 0.504 0.000 1.054 362 V CA -0.482 62.140 62.300 0.536 0.000 0.882 362 V CB 2.010 34.157 31.823 0.540 0.000 1.002 362 V HN 0.884 nan 8.190 nan 0.000 0.424 363 S N 5.090 121.078 115.700 0.479 0.000 2.472 363 S HA 0.912 5.382 4.470 -0.001 0.000 0.303 363 S C -0.778 174.228 174.600 0.677 0.000 1.099 363 S CA -0.484 57.952 58.200 0.393 0.000 1.077 363 S CB 1.171 64.486 63.200 0.192 0.000 1.031 363 S HN 0.684 nan 8.310 nan 0.000 0.487 364 F N -0.436 119.765 119.950 0.418 0.000 2.645 364 F HA 0.669 5.196 4.527 -0.000 0.000 0.310 364 F C -0.916 175.074 175.800 0.316 0.000 1.102 364 F CA -1.182 57.039 58.000 0.369 0.000 0.952 364 F CB 1.088 40.215 39.000 0.213 0.000 1.326 364 F HN 0.366 nan 8.300 nan 0.000 0.456 365 E N 2.080 122.563 120.200 0.472 0.000 2.133 365 E HA 0.513 4.862 4.350 -0.001 0.000 0.274 365 E C -0.881 175.888 176.600 0.281 0.000 0.930 365 E CA -1.073 55.511 56.400 0.306 0.000 0.770 365 E CB 2.636 32.505 29.700 0.282 0.000 1.104 365 E HN 0.471 nan 8.360 nan 0.000 0.403 366 V N 2.178 122.217 119.914 0.209 0.000 3.133 366 V HA -0.039 4.081 4.120 -0.001 0.000 0.305 366 V C 0.196 176.346 176.094 0.094 0.000 1.084 366 V CA -0.033 62.343 62.300 0.126 0.000 1.089 366 V CB 1.233 33.100 31.823 0.072 0.000 1.073 366 V HN 0.719 nan 8.190 nan 0.000 0.477 367 D N 1.625 122.058 120.400 0.055 0.000 2.483 367 D HA 0.523 5.162 4.640 -0.001 0.000 0.220 367 D C 0.280 176.613 176.300 0.055 0.000 1.173 367 D CA 0.943 54.976 54.000 0.055 0.000 0.964 367 D CB -0.204 40.621 40.800 0.042 0.000 1.046 367 D HN 0.791 nan 8.370 nan 0.000 0.517 368 G N 2.163 111.003 108.800 0.068 0.000 2.393 368 G HA2 0.280 4.239 3.960 -0.001 0.000 0.264 368 G HA3 0.280 4.239 3.960 -0.001 0.000 0.264 368 G C -1.564 173.381 174.900 0.075 0.000 1.221 368 G CA -0.525 44.616 45.100 0.068 0.000 0.912 368 G HN 0.371 nan 8.290 nan 0.000 0.483 369 D N -0.948 119.499 120.400 0.079 0.000 2.687 369 D HA 0.417 5.057 4.640 -0.001 0.000 0.264 369 D C 1.590 177.946 176.300 0.095 0.000 1.091 369 D CA -0.841 53.208 54.000 0.083 0.000 1.123 369 D CB 0.635 41.479 40.800 0.073 0.000 1.407 369 D HN 0.414 nan 8.370 nan 0.000 0.591 370 L N -0.303 120.983 121.223 0.106 0.000 2.030 370 L HA -0.203 4.137 4.340 -0.001 0.000 0.222 370 L C 1.967 178.893 176.870 0.093 0.000 1.082 370 L CA 1.730 56.641 54.840 0.119 0.000 0.785 370 L CB -0.637 41.523 42.059 0.170 0.000 0.895 370 L HN 0.458 nan 8.230 nan 0.000 0.439 371 L N -0.712 120.564 121.223 0.088 0.000 2.017 371 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 371 L C 2.546 179.461 176.870 0.075 0.000 1.073 371 L CA 2.083 56.966 54.840 0.072 0.000 0.745 371 L CB -1.323 40.777 42.059 0.068 0.000 0.894 371 L HN 0.339 nan 8.230 nan 0.000 0.432 372 T N -0.910 113.694 114.554 0.084 0.000 2.737 372 T HA -0.139 4.211 4.350 -0.001 0.000 0.265 372 T C 1.824 176.605 174.700 0.134 0.000 1.038 372 T CA 1.800 63.957 62.100 0.096 0.000 1.144 372 T CB -0.108 68.810 68.868 0.084 0.000 0.866 372 T HN 0.336 nan 8.240 nan 0.000 0.434 373 T N 2.158 116.795 114.554 0.138 0.000 2.720 373 T HA -0.102 4.248 4.350 -0.001 0.000 0.268 373 T C 2.339 177.158 174.700 0.199 0.000 1.037 373 T CA 1.249 63.467 62.100 0.197 0.000 1.144 373 T CB -0.580 68.379 68.868 0.151 0.000 0.864 373 T HN 0.424 nan 8.240 nan 0.000 0.444 374 A N 1.654 124.537 122.820 0.106 0.000 1.908 374 A HA -0.151 4.168 4.320 -0.001 0.000 0.218 374 A C 2.233 179.848 177.584 0.051 0.000 1.181 374 A CA 1.899 53.962 52.037 0.044 0.000 0.627 374 A CB -0.590 18.416 19.000 0.009 0.000 0.818 374 A HN 0.444 nan 8.150 nan 0.000 0.445 375 K N -1.423 119.029 120.400 0.087 0.000 2.152 375 K HA -0.193 4.126 4.320 -0.001 0.000 0.206 375 K C 1.763 178.442 176.600 0.132 0.000 1.048 375 K CA 1.705 58.044 56.287 0.087 0.000 0.933 375 K CB -0.314 32.242 32.500 0.094 0.000 0.721 375 K HN 0.488 nan 8.250 nan 0.000 0.447 376 F N 1.275 121.249 119.950 0.040 0.000 2.060 376 F HA -0.182 4.344 4.527 -0.001 0.000 0.295 376 F C 1.991 177.825 175.800 0.056 0.000 1.120 376 F CA 1.659 59.694 58.000 0.057 0.000 1.205 376 F CB -1.025 38.028 39.000 0.089 0.000 0.986 376 F HN -0.124 nan 8.300 nan 0.000 0.470 377 V N 0.175 119.820 119.914 -0.450 0.000 2.490 377 V HA -0.234 3.886 4.120 -0.001 0.000 0.250 377 V C 1.814 177.730 176.094 -0.298 0.000 1.061 377 V CA 2.676 64.650 62.300 -0.544 0.000 1.064 377 V CB -0.957 30.688 31.823 -0.297 0.000 0.670 377 V HN 0.325 nan 8.190 nan 0.000 0.461 378 D N 0.735 121.039 120.400 -0.160 0.000 2.269 378 D HA 0.081 4.721 4.640 -0.001 0.000 0.208 378 D C 2.149 178.396 176.300 -0.088 0.000 0.963 378 D CA 1.496 55.436 54.000 -0.101 0.000 0.864 378 D CB -0.156 40.614 40.800 -0.050 0.000 0.936 378 D HN 0.644 nan 8.370 nan 0.000 0.505 379 A N 0.062 122.830 122.820 -0.087 0.000 2.016 379 A HA 0.073 4.393 4.320 -0.001 0.000 0.217 379 A C 1.144 178.689 177.584 -0.064 0.000 1.162 379 A CA 0.083 52.097 52.037 -0.037 0.000 0.662 379 A CB -0.370 18.659 19.000 0.048 0.000 0.812 379 A HN 0.157 nan 8.150 nan 0.000 0.450 380 L N -0.192 120.942 121.223 -0.148 0.000 2.499 380 L HA 0.006 4.346 4.340 -0.001 0.000 0.281 380 L C 1.335 178.147 176.870 -0.096 0.000 1.234 380 L CA 0.188 54.958 54.840 -0.117 0.000 0.839 380 L CB 0.296 42.247 42.059 -0.180 0.000 1.104 380 L HN 0.262 nan 8.230 nan 0.000 0.500 381 K N 1.769 122.125 120.400 -0.073 0.000 2.474 381 K HA 0.265 4.585 4.320 -0.001 0.000 0.204 381 K C 1.445 177.967 176.600 -0.130 0.000 1.220 381 K CA 0.252 56.486 56.287 -0.088 0.000 0.966 381 K CB 0.829 33.297 32.500 -0.054 0.000 1.049 381 K HN 0.541 nan 8.250 nan 0.000 0.554 382 I N 2.170 122.669 120.570 -0.119 0.000 2.729 382 I HA 0.024 4.194 4.170 -0.001 0.000 0.256 382 I C -1.481 174.465 176.117 -0.285 0.000 1.115 382 I CA -0.258 60.946 61.300 -0.160 0.000 1.446 382 I CB -0.768 37.198 38.000 -0.057 0.000 1.176 382 I HN -0.039 nan 8.210 nan 0.000 0.446 383 P HA 0.033 nan 4.420 nan 0.000 0.274 383 P C -1.379 175.697 177.300 -0.372 0.000 1.237 383 P CA 0.328 63.229 63.100 -0.331 0.000 0.793 383 P CB 0.464 31.902 31.700 -0.435 0.000 0.977 384 Y N -0.100 120.091 120.300 -0.181 0.000 2.334 384 Y HA 0.327 4.877 4.550 -0.000 0.000 0.328 384 Y C 1.024 176.815 175.900 -0.182 0.000 1.130 384 Y CA -0.517 57.493 58.100 -0.150 0.000 1.163 384 Y CB 0.783 39.171 38.460 -0.120 0.000 1.207 384 Y HN 0.126 nan 8.280 nan 0.000 0.471 385 I N 3.879 124.455 120.570 0.011 0.000 2.329 385 I HA 0.480 4.649 4.170 -0.001 0.000 0.295 385 I C 0.112 176.201 176.117 -0.046 0.000 1.109 385 I CA 0.166 61.424 61.300 -0.069 0.000 1.297 385 I CB -0.483 37.467 38.000 -0.083 0.000 1.433 385 I HN 0.683 nan 8.210 nan 0.000 0.509 386 A N 8.124 130.906 122.820 -0.062 0.000 2.540 386 A HA 0.801 5.121 4.320 -0.001 0.000 0.291 386 A C -2.923 174.627 177.584 -0.057 0.000 1.083 386 A CA -1.017 50.982 52.037 -0.063 0.000 0.650 386 A CB 1.258 20.216 19.000 -0.069 0.000 1.292 386 A HN 0.353 nan 8.150 nan 0.000 0.435 387 P HA 0.603 nan 4.420 nan 0.000 0.293 387 P C 0.286 177.563 177.300 -0.037 0.000 1.304 387 P CA 0.611 63.696 63.100 -0.025 0.000 0.767 387 P CB 0.899 32.581 31.700 -0.031 0.000 1.247 388 S N -1.941 113.748 115.700 -0.018 0.000 3.918 388 S HA 0.019 4.488 4.470 -0.001 0.000 0.653 388 S C -0.879 173.691 174.600 -0.050 0.000 1.661 388 S CA 0.552 58.650 58.200 -0.170 0.000 1.805 388 S CB -1.456 61.597 63.200 -0.245 0.000 0.331 388 S HN 0.668 nan 8.310 nan 0.000 1.611 389 F N -2.630 117.189 119.950 -0.218 0.000 2.900 389 F HA 0.657 5.184 4.527 -0.001 0.000 0.321 389 F C 0.867 176.357 175.800 -0.516 0.000 1.160 389 F CA 0.046 57.882 58.000 -0.273 0.000 0.890 389 F CB 0.658 39.548 39.000 -0.184 0.000 1.334 389 F HN 1.824 nan 8.300 nan 0.000 0.459 390 G N -0.602 107.971 108.800 -0.379 0.000 2.176 390 G HA2 0.270 4.230 3.960 -0.001 0.000 0.232 390 G HA3 0.270 4.230 3.960 -0.001 0.000 0.232 390 G C 0.159 174.790 174.900 -0.447 0.000 0.986 390 G CA -0.009 44.434 45.100 -1.095 0.000 0.643 390 G HN 1.752 nan 8.290 nan 0.000 0.522 391 G N -1.712 106.948 108.800 -0.233 0.000 2.509 391 G HA2 0.478 4.437 3.960 -0.001 0.000 0.328 391 G HA3 0.478 4.437 3.960 -0.001 0.000 0.328 391 G C 1.217 176.068 174.900 -0.082 0.000 1.194 391 G CA 0.341 45.346 45.100 -0.158 0.000 0.967 391 G HN 0.630 nan 8.290 nan 0.000 0.488 392 C N -0.558 118.659 119.300 -0.138 0.000 2.403 392 C HA -0.002 4.457 4.460 -0.001 0.000 0.282 392 C C 1.182 176.179 174.990 0.011 0.000 1.297 392 C CA 0.564 59.541 59.018 -0.068 0.000 1.785 392 C CB -1.046 26.617 27.740 -0.127 0.000 1.963 392 C HN 0.632 nan 8.230 nan 0.000 0.507 393 E N 0.906 121.119 120.200 0.021 0.000 2.249 393 E HA 0.322 4.672 4.350 -0.001 0.000 0.280 393 E C -0.013 176.614 176.600 0.045 0.000 1.016 393 E CA 0.130 56.572 56.400 0.070 0.000 0.830 393 E CB 0.716 30.522 29.700 0.176 0.000 1.081 393 E HN 0.210 nan 8.360 nan 0.000 0.395 394 S N 2.139 117.846 115.700 0.012 0.000 2.580 394 S HA 0.450 4.920 4.470 -0.001 0.000 0.274 394 S C 0.077 174.575 174.600 -0.171 0.000 1.329 394 S CA -0.388 57.774 58.200 -0.062 0.000 1.036 394 S CB 0.265 63.453 63.200 -0.021 0.000 0.919 394 S HN 0.323 nan 8.310 nan 0.000 0.515 395 I N 1.832 122.215 120.570 -0.311 0.000 2.686 395 I HA 0.489 4.658 4.170 -0.001 0.000 0.295 395 I C -0.991 174.793 176.117 -0.555 0.000 1.114 395 I CA -0.938 60.182 61.300 -0.299 0.000 1.038 395 I CB 2.136 40.065 38.000 -0.118 0.000 1.238 395 I HN 0.304 nan 8.210 nan 0.000 0.420 396 V N 1.743 121.378 119.914 -0.465 0.000 2.914 396 V HA 0.814 4.933 4.120 -0.001 0.000 0.314 396 V C -1.167 174.787 176.094 -0.233 0.000 1.084 396 V CA -0.510 61.517 62.300 -0.455 0.000 0.963 396 V CB 2.155 33.698 31.823 -0.467 0.000 1.025 396 V HN 0.881 nan 8.190 nan 0.000 0.432 397 D N 1.755 122.052 120.400 -0.171 0.000 2.663 397 D HA 0.198 4.837 4.640 -0.001 0.000 0.233 397 D C -1.394 174.855 176.300 -0.085 0.000 1.240 397 D CA -0.580 53.354 54.000 -0.110 0.000 0.774 397 D CB 2.345 43.103 40.800 -0.069 0.000 1.443 397 D HN 0.558 nan 8.370 nan 0.000 0.441 398 Q N 1.573 121.332 119.800 -0.067 0.000 2.509 398 Q HA 0.319 4.659 4.340 -0.001 0.000 0.236 398 Q C -1.790 174.214 176.000 0.008 0.000 1.073 398 Q CA -1.998 53.783 55.803 -0.037 0.000 0.867 398 Q CB 1.636 30.351 28.738 -0.038 0.000 1.181 398 Q HN 0.208 nan 8.270 nan 0.000 0.526 399 P HA -0.311 nan 4.420 nan 0.000 0.219 399 P C 0.656 178.106 177.300 0.251 0.000 1.151 399 P CA 1.669 64.838 63.100 0.114 0.000 0.850 399 P CB 0.318 32.037 31.700 0.033 0.000 0.784 400 A N -1.225 121.697 122.820 0.171 0.000 1.873 400 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 400 A C 2.201 180.017 177.584 0.386 0.000 1.186 400 A CA 1.468 53.664 52.037 0.266 0.000 0.616 400 A CB -1.312 17.816 19.000 0.213 0.000 0.823 400 A HN 0.143 nan 8.150 nan 0.000 0.442 401 I N -1.348 119.320 120.570 0.163 0.000 2.400 401 I HA -0.119 4.050 4.170 -0.001 0.000 0.248 401 I C 2.468 178.551 176.117 -0.057 0.000 1.109 401 I CA 0.744 61.981 61.300 -0.106 0.000 1.425 401 I CB -0.227 37.496 38.000 -0.460 0.000 1.094 401 I HN 0.233 nan 8.210 nan 0.000 0.425 402 M N 0.017 119.606 119.600 -0.017 0.000 2.394 402 M HA -0.038 4.441 4.480 -0.001 0.000 0.264 402 M C 1.198 177.496 176.300 -0.004 0.000 1.073 402 M CA 1.389 56.673 55.300 -0.025 0.000 1.111 402 M CB -0.323 32.260 32.600 -0.029 0.000 1.401 402 M HN 0.163 nan 8.290 nan 0.000 0.448 403 S N -2.595 113.132 115.700 0.045 0.000 2.820 403 S HA 0.185 4.654 4.470 -0.001 0.000 0.265 403 S C 0.187 174.537 174.600 -0.417 0.000 1.043 403 S CA -0.464 57.626 58.200 -0.182 0.000 1.245 403 S CB 0.308 63.330 63.200 -0.297 0.000 1.187 403 S HN 0.398 nan 8.310 nan 0.000 0.673 404 Y N -0.971 119.399 120.300 0.117 0.000 2.825 404 Y HA 0.348 4.898 4.550 -0.000 0.000 0.259 404 Y C 1.004 177.016 175.900 0.186 0.000 1.113 404 Y CA -1.294 56.877 58.100 0.118 0.000 1.241 404 Y CB -0.016 38.499 38.460 0.092 0.000 1.331 404 Y HN 0.386 nan 8.280 nan 0.000 0.570 405 W N 2.999 124.358 121.300 0.098 0.000 2.387 405 W HA -0.188 4.471 4.660 -0.001 0.000 0.272 405 W C 1.354 177.900 176.519 0.046 0.000 1.224 405 W CA 2.034 59.417 57.345 0.063 0.000 1.210 405 W CB 0.239 29.718 29.460 0.032 0.000 1.125 405 W HN 0.374 nan 8.180 nan 0.000 0.572 406 D N 0.384 120.862 120.400 0.131 0.000 2.348 406 D HA -0.100 4.540 4.640 -0.001 0.000 0.216 406 D C 0.733 177.023 176.300 -0.017 0.000 0.970 406 D CA 0.639 54.656 54.000 0.027 0.000 0.889 406 D CB -0.436 40.385 40.800 0.035 0.000 0.912 406 D HN 0.150 nan 8.370 nan 0.000 0.524 407 L N 1.095 122.326 121.223 0.012 0.000 2.358 407 L HA 0.246 4.586 4.340 -0.001 0.000 0.268 407 L C 0.798 177.623 176.870 -0.076 0.000 1.032 407 L CA -1.056 53.788 54.840 0.007 0.000 0.805 407 L CB 1.697 43.817 42.059 0.102 0.000 1.253 407 L HN -0.072 nan 8.230 nan 0.000 0.452 408 S N -0.540 115.120 115.700 -0.066 0.000 2.592 408 S HA 0.058 4.527 4.470 -0.001 0.000 0.271 408 S C 0.659 175.212 174.600 -0.078 0.000 1.326 408 S CA -0.510 57.630 58.200 -0.099 0.000 1.024 408 S CB 1.394 64.552 63.200 -0.070 0.000 0.921 408 S HN 0.731 nan 8.310 nan 0.000 0.527 409 Q N 2.221 121.963 119.800 -0.097 0.000 2.173 409 Q HA -0.214 4.126 4.340 -0.001 0.000 0.208 409 Q C 1.717 177.698 176.000 -0.032 0.000 0.989 409 Q CA 2.453 58.222 55.803 -0.057 0.000 0.872 409 Q CB -0.617 28.091 28.738 -0.050 0.000 0.909 409 Q HN 0.855 nan 8.270 nan 0.000 0.420 410 S N 0.441 116.119 115.700 -0.037 0.000 2.387 410 S HA -0.095 4.375 4.470 -0.001 0.000 0.226 410 S C 1.238 175.818 174.600 -0.034 0.000 1.026 410 S CA 1.042 59.223 58.200 -0.033 0.000 0.972 410 S CB -0.142 63.037 63.200 -0.034 0.000 0.814 410 S HN 0.449 nan 8.310 nan 0.000 0.477 411 D N 1.154 121.538 120.400 -0.026 0.000 2.194 411 D HA 0.070 4.709 4.640 -0.001 0.000 0.204 411 D C 2.146 178.454 176.300 0.014 0.000 0.964 411 D CA 0.559 54.552 54.000 -0.011 0.000 0.846 411 D CB -0.095 40.710 40.800 0.008 0.000 0.962 411 D HN 0.300 nan 8.370 nan 0.000 0.490 412 R N 0.626 121.134 120.500 0.013 0.000 2.061 412 R HA 0.028 4.367 4.340 -0.001 0.000 0.230 412 R C 2.200 178.485 176.300 -0.025 0.000 1.140 412 R CA 1.176 57.277 56.100 0.001 0.000 0.940 412 R CB -0.355 29.951 30.300 0.010 0.000 0.839 412 R HN 0.051 nan 8.270 nan 0.000 0.429 413 A N 1.409 124.221 122.820 -0.014 0.000 2.125 413 A HA -0.180 4.140 4.320 -0.001 0.000 0.219 413 A C 1.937 179.509 177.584 -0.020 0.000 1.156 413 A CA 1.200 53.232 52.037 -0.007 0.000 0.671 413 A CB -0.365 18.631 19.000 -0.007 0.000 0.794 413 A HN 0.223 nan 8.150 nan 0.000 0.459 414 K N -2.178 118.191 120.400 -0.050 0.000 2.519 414 K HA -0.123 4.197 4.320 -0.001 0.000 0.196 414 K C -0.577 175.889 176.600 -0.224 0.000 1.041 414 K CA 0.833 57.032 56.287 -0.147 0.000 0.954 414 K CB -0.116 32.279 32.500 -0.174 0.000 0.774 414 K HN 0.474 nan 8.250 nan 0.000 0.480 415 Y N -0.690 119.599 120.300 -0.020 0.000 2.712 415 Y HA 0.217 4.766 4.550 -0.001 0.000 0.287 415 Y C 0.639 176.542 175.900 0.005 0.000 0.944 415 Y CA -0.457 57.639 58.100 -0.006 0.000 1.122 415 Y CB 0.915 39.378 38.460 0.005 0.000 1.182 415 Y HN 0.170 nan 8.280 nan 0.000 0.632 416 G N 0.392 109.300 108.800 0.180 0.000 2.322 416 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.264 416 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.264 416 G C 0.274 175.311 174.900 0.229 0.000 0.992 416 G CA 0.467 45.676 45.100 0.181 0.000 0.624 416 G HN 0.243 nan 8.290 nan 0.000 0.543 417 I N 2.241 122.832 120.570 0.035 0.000 2.505 417 I HA 0.344 4.514 4.170 -0.001 0.000 0.287 417 I C 0.698 176.812 176.117 -0.005 0.000 1.104 417 I CA 0.326 61.573 61.300 -0.089 0.000 1.387 417 I CB 0.281 37.998 38.000 -0.471 0.000 1.404 417 I HN 0.092 nan 8.210 nan 0.000 0.528 418 M N 4.975 124.608 119.600 0.056 0.000 2.598 418 M HA 0.313 4.793 4.480 -0.001 0.000 0.317 418 M C 0.661 177.013 176.300 0.086 0.000 1.179 418 M CA -0.720 54.624 55.300 0.074 0.000 0.936 418 M CB 1.278 33.935 32.600 0.096 0.000 1.713 418 M HN 0.281 nan 8.290 nan 0.000 0.460 419 D N 0.517 120.978 120.400 0.102 0.000 2.351 419 D HA -0.072 4.568 4.640 -0.001 0.000 0.216 419 D C 1.268 177.630 176.300 0.105 0.000 0.968 419 D CA 1.048 55.123 54.000 0.124 0.000 0.899 419 D CB -0.103 40.781 40.800 0.140 0.000 0.907 419 D HN 0.616 nan 8.370 nan 0.000 0.514 420 N N -0.432 118.329 118.700 0.102 0.000 2.220 420 N HA -0.041 4.699 4.740 -0.001 0.000 0.182 420 N C 0.370 175.939 175.510 0.097 0.000 1.023 420 N CA -0.312 52.803 53.050 0.108 0.000 0.856 420 N CB 0.188 38.748 38.487 0.121 0.000 0.997 420 N HN 0.018 nan 8.380 nan 0.000 0.429 421 L N 2.257 123.538 121.223 0.098 0.000 2.640 421 L HA -0.026 4.314 4.340 -0.001 0.000 0.280 421 L C -0.760 176.086 176.870 -0.040 0.000 1.229 421 L CA 0.792 55.668 54.840 0.061 0.000 0.919 421 L CB 0.317 42.405 42.059 0.048 0.000 1.168 421 L HN -0.189 nan 8.230 nan 0.000 0.496 422 V N 6.445 126.255 119.914 -0.173 0.000 2.656 422 V HA 0.581 4.701 4.120 -0.001 0.000 0.307 422 V C -0.079 175.838 176.094 -0.294 0.000 1.051 422 V CA -0.883 61.246 62.300 -0.286 0.000 0.893 422 V CB 1.991 33.509 31.823 -0.509 0.000 0.999 422 V HN 0.713 nan 8.190 nan 0.000 0.426 423 R N 3.020 123.430 120.500 -0.150 0.000 2.393 423 R HA 0.482 4.821 4.340 -0.001 0.000 0.315 423 R C -2.045 174.258 176.300 0.006 0.000 0.952 423 R CA -0.455 55.618 56.100 -0.044 0.000 0.842 423 R CB 1.455 31.735 30.300 -0.033 0.000 1.163 423 R HN 0.591 nan 8.270 nan 0.000 0.450 424 F N 1.856 121.790 119.950 -0.026 0.000 2.449 424 F HA 0.276 4.802 4.527 -0.000 0.000 0.342 424 F C -0.146 175.575 175.800 -0.132 0.000 1.127 424 F CA -0.313 57.620 58.000 -0.112 0.000 0.975 424 F CB 1.924 40.862 39.000 -0.104 0.000 1.146 424 F HN 0.286 nan 8.300 nan 0.000 0.444 425 S N 6.606 122.236 115.700 -0.118 0.000 2.423 425 S HA 0.438 4.907 4.470 -0.001 0.000 0.317 425 S C -0.674 173.977 174.600 0.085 0.000 1.065 425 S CA -0.441 57.813 58.200 0.090 0.000 1.111 425 S CB -0.370 62.886 63.200 0.093 0.000 0.968 425 S HN 0.399 nan 8.310 nan 0.000 0.474 426 F N 3.924 124.162 119.950 0.479 0.000 2.506 426 F HA 0.350 4.876 4.527 -0.000 0.000 0.371 426 F C 1.579 177.551 175.800 0.287 0.000 1.078 426 F CA 0.371 58.634 58.000 0.438 0.000 1.195 426 F CB 0.386 39.589 39.000 0.338 0.000 1.099 426 F HN 0.693 nan 8.300 nan 0.000 0.548 427 G N 1.915 110.925 108.800 0.350 0.000 2.467 427 G HA2 0.177 4.136 3.960 -0.001 0.000 0.243 427 G HA3 0.177 4.136 3.960 -0.001 0.000 0.243 427 G C 0.388 175.426 174.900 0.230 0.000 1.521 427 G CA -0.294 44.937 45.100 0.219 0.000 1.055 427 G HN 0.476 nan 8.290 nan 0.000 0.553 428 V N 0.046 120.051 119.914 0.151 0.000 3.346 428 V HA 0.214 4.334 4.120 -0.001 0.000 0.309 428 V C 0.445 176.607 176.094 0.112 0.000 1.457 428 V CA 0.119 62.495 62.300 0.127 0.000 1.069 428 V CB -0.103 31.765 31.823 0.074 0.000 0.944 428 V HN 0.593 nan 8.190 nan 0.000 0.449 429 E N 0.589 120.861 120.200 0.121 0.000 2.435 429 E HA 0.099 4.449 4.350 -0.001 0.000 0.256 429 E C -0.111 176.556 176.600 0.112 0.000 1.245 429 E CA 0.025 56.483 56.400 0.097 0.000 0.989 429 E CB 0.307 30.059 29.700 0.087 0.000 0.983 429 E HN 0.239 nan 8.360 nan 0.000 0.480 430 D N -0.156 120.297 120.400 0.089 0.000 2.455 430 D HA -0.026 4.613 4.640 -0.001 0.000 0.241 430 D C 0.148 176.519 176.300 0.120 0.000 1.138 430 D CA 0.184 54.247 54.000 0.105 0.000 0.877 430 D CB 0.320 41.166 40.800 0.077 0.000 1.187 430 D HN 0.371 nan 8.370 nan 0.000 0.451 431 F N 2.838 122.803 119.950 0.025 0.000 2.161 431 F HA -0.234 4.293 4.527 -0.001 0.000 0.300 431 F C 1.693 177.495 175.800 0.003 0.000 1.089 431 F CA 1.558 59.560 58.000 0.003 0.000 1.282 431 F CB 0.147 39.127 39.000 -0.033 0.000 1.010 431 F HN 0.374 nan 8.300 nan 0.000 0.485 432 D N 0.585 121.019 120.400 0.056 0.000 2.078 432 D HA -0.194 4.446 4.640 -0.001 0.000 0.193 432 D C 1.890 178.121 176.300 -0.115 0.000 0.990 432 D CA 1.746 55.725 54.000 -0.034 0.000 0.827 432 D CB -0.592 40.252 40.800 0.074 0.000 0.975 432 D HN 0.334 nan 8.370 nan 0.000 0.451 433 D N 0.559 120.931 120.400 -0.046 0.000 2.133 433 D HA -0.134 4.506 4.640 -0.001 0.000 0.195 433 D C 2.411 178.674 176.300 -0.063 0.000 0.997 433 D CA 0.471 54.450 54.000 -0.036 0.000 0.840 433 D CB -0.366 40.434 40.800 -0.001 0.000 0.947 433 D HN 0.250 nan 8.370 nan 0.000 0.452 434 L N 0.510 121.677 121.223 -0.092 0.000 2.005 434 L HA -0.167 4.173 4.340 -0.001 0.000 0.207 434 L C 2.566 179.329 176.870 -0.177 0.000 1.072 434 L CA 1.207 56.006 54.840 -0.068 0.000 0.744 434 L CB -0.395 41.666 42.059 0.003 0.000 0.895 434 L HN -0.006 nan 8.230 nan 0.000 0.433 435 K N 0.453 120.594 120.400 -0.431 0.000 2.032 435 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 435 K C 2.105 178.587 176.600 -0.197 0.000 1.048 435 K CA 1.591 57.618 56.287 -0.434 0.000 0.927 435 K CB -0.167 31.920 32.500 -0.688 0.000 0.712 435 K HN 0.261 nan 8.250 nan 0.000 0.441 436 A N 1.213 123.946 122.820 -0.145 0.000 1.883 436 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 436 A C 1.928 179.493 177.584 -0.031 0.000 1.186 436 A CA 2.195 54.194 52.037 -0.065 0.000 0.624 436 A CB -0.950 18.023 19.000 -0.045 0.000 0.822 436 A HN 0.607 nan 8.150 nan 0.000 0.444 437 D N -0.147 120.237 120.400 -0.026 0.000 2.097 437 D HA -0.131 4.509 4.640 -0.001 0.000 0.195 437 D C 1.775 178.106 176.300 0.051 0.000 0.989 437 D CA 1.472 55.479 54.000 0.012 0.000 0.827 437 D CB -0.232 40.580 40.800 0.019 0.000 0.966 437 D HN 0.474 nan 8.370 nan 0.000 0.456 438 I N 0.053 120.649 120.570 0.044 0.000 2.226 438 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 438 I C 2.325 178.492 176.117 0.083 0.000 1.100 438 I CA 0.659 62.026 61.300 0.112 0.000 1.374 438 I CB -0.264 37.731 38.000 -0.009 0.000 1.057 438 I HN 0.140 nan 8.210 nan 0.000 0.413 439 L N 0.223 121.447 121.223 0.001 0.000 2.005 439 L HA -0.216 4.124 4.340 -0.001 0.000 0.207 439 L C 2.758 179.658 176.870 0.051 0.000 1.072 439 L CA 1.225 56.067 54.840 0.003 0.000 0.744 439 L CB -0.943 41.124 42.059 0.014 0.000 0.895 439 L HN 0.357 nan 8.230 nan 0.000 0.433 440 Q N 1.081 120.911 119.800 0.051 0.000 2.152 440 Q HA -0.270 4.070 4.340 -0.001 0.000 0.206 440 Q C 2.064 178.119 176.000 0.091 0.000 0.985 440 Q CA 2.362 58.200 55.803 0.057 0.000 0.863 440 Q CB -0.093 28.668 28.738 0.039 0.000 0.904 440 Q HN 0.504 nan 8.270 nan 0.000 0.422 441 A N 0.953 123.858 122.820 0.142 0.000 1.897 441 A HA -0.040 4.280 4.320 -0.001 0.000 0.215 441 A C 2.282 180.046 177.584 0.300 0.000 1.181 441 A CA 0.927 53.104 52.037 0.234 0.000 0.620 441 A CB -0.646 18.529 19.000 0.293 0.000 0.821 441 A HN 0.416 nan 8.150 nan 0.000 0.443 442 L N -0.312 121.028 121.223 0.196 0.000 2.353 442 L HA -0.175 4.165 4.340 -0.001 0.000 0.220 442 L C 1.541 178.442 176.870 0.052 0.000 1.133 442 L CA 0.960 55.788 54.840 -0.020 0.000 0.798 442 L CB -0.382 41.484 42.059 -0.322 0.000 0.922 442 L HN 0.314 nan 8.230 nan 0.000 0.445 443 D N -0.977 119.475 120.400 0.086 0.000 2.194 443 D HA -0.103 4.537 4.640 -0.001 0.000 0.204 443 D C 2.330 178.674 176.300 0.074 0.000 0.964 443 D CA 1.284 55.331 54.000 0.080 0.000 0.846 443 D CB 0.046 40.887 40.800 0.068 0.000 0.962 443 D HN 0.243 nan 8.370 nan 0.000 0.490 444 S N 0.345 116.099 115.700 0.089 0.000 2.423 444 S HA -0.051 4.418 4.470 -0.001 0.000 0.231 444 S C 1.416 176.065 174.600 0.083 0.000 1.014 444 S CA 0.210 58.459 58.200 0.081 0.000 0.965 444 S CB -0.029 63.224 63.200 0.089 0.000 0.785 444 S HN 0.203 nan 8.310 nan 0.000 0.495 445 I N 0.000 120.628 120.570 0.097 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 445 I CA 0.000 61.351 61.300 0.085 0.000 1.566 445 I CB 0.000 38.041 38.000 0.069 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494