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 3jx8_1_F DATA FIRST_RESID 23 DATA SEQUENCE DKRIDGNGNP ETREIKISDY DEITFVGSAD FEYEQSDKAP YLSVTIDENL DATA SEQUENCE FDYLVTEVEG GTLKIYPKSI KKGFNNNSYD LRPTVYKIKS NSKELKELNT DATA SEQUENCE VGSGSFIISK PTKVNRXEIN XAGSGNVELR GPVKGYKLEC NXAGSGNIIA DATA SEQUENCE KDIQLDNLSC SLASSGEIEV IGTVDRASFN VAGSGEIKAF DCQARKAECN DATA SEQUENCE IASSGEISVY ATQILDANIV GSGEIHYKGD PEISKSIXGS GSINKVK 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 23 D HA 0.000 nan 4.640 nan 0.000 0.175 23 D C 0.000 176.369 176.300 0.115 0.000 2.045 23 D CA 0.000 54.051 54.000 0.085 0.000 0.868 23 D CB 0.000 40.829 40.800 0.048 0.000 0.688 24 K N -0.308 120.113 120.400 0.035 0.000 2.098 24 K HA 0.101 4.421 4.320 0.000 0.000 0.203 24 K C 1.241 177.883 176.600 0.069 0.000 1.051 24 K CA 0.267 56.562 56.287 0.013 0.000 0.957 24 K CB 0.224 32.700 32.500 -0.039 0.000 0.738 24 K HN 0.241 nan 8.250 nan 0.000 0.447 25 R N 1.544 122.054 120.500 0.018 0.000 2.265 25 R HA 0.211 4.551 4.340 0.000 0.000 0.319 25 R C -1.082 175.164 176.300 -0.090 0.000 1.006 25 R CA -0.392 55.693 56.100 -0.024 0.000 0.880 25 R CB 0.640 30.922 30.300 -0.029 0.000 1.077 25 R HN 0.093 nan 8.270 nan 0.000 0.454 26 I N 4.129 124.593 120.570 -0.177 0.000 2.410 26 I HA 0.262 4.432 4.170 0.000 0.000 0.286 26 I C -0.678 175.304 176.117 -0.225 0.000 1.009 26 I CA -0.880 60.232 61.300 -0.312 0.000 1.111 26 I CB 1.556 39.108 38.000 -0.746 0.000 1.262 26 I HN 0.541 nan 8.210 nan 0.000 0.443 27 D N 4.480 124.785 120.400 -0.159 0.000 2.255 27 D HA 0.331 4.971 4.640 0.000 0.000 0.249 27 D C 0.753 176.984 176.300 -0.114 0.000 1.078 27 D CA 0.019 53.952 54.000 -0.113 0.000 0.896 27 D CB 1.992 42.748 40.800 -0.073 0.000 1.194 27 D HN 0.683 nan 8.370 nan 0.000 0.429 28 G N 1.215 109.953 108.800 -0.102 0.000 2.353 28 G HA2 -0.076 3.885 3.960 0.000 0.000 0.239 28 G HA3 -0.076 3.885 3.960 0.000 0.000 0.239 28 G C 1.050 175.915 174.900 -0.058 0.000 1.295 28 G CA -0.395 44.651 45.100 -0.091 0.000 0.884 28 G HN 0.500 nan 8.290 nan 0.000 0.537 29 N N 1.058 119.731 118.700 -0.044 0.000 2.461 29 N HA 0.104 4.844 4.740 0.000 0.000 0.188 29 N C 1.550 177.050 175.510 -0.016 0.000 1.134 29 N CA 0.733 53.769 53.050 -0.024 0.000 0.878 29 N CB 0.119 38.600 38.487 -0.011 0.000 0.972 29 N HN 1.239 nan 8.380 nan 0.000 0.456 30 G N -0.174 108.615 108.800 -0.019 0.000 2.159 30 G HA2 -0.267 3.694 3.960 0.000 0.000 0.256 30 G HA3 -0.267 3.694 3.960 0.000 0.000 0.256 30 G C -0.608 174.291 174.900 -0.001 0.000 0.977 30 G CA 0.064 45.159 45.100 -0.009 0.000 0.652 30 G HN 0.488 nan 8.290 nan 0.000 0.531 31 N N 1.747 120.448 118.700 0.002 0.000 2.707 31 N HA 0.436 5.176 4.740 0.000 0.000 0.235 31 N C -2.869 172.656 175.510 0.025 0.000 1.028 31 N CA -1.247 51.812 53.050 0.015 0.000 0.906 31 N CB 1.981 40.479 38.487 0.018 0.000 1.131 31 N HN 0.191 nan 8.380 nan 0.000 0.509 32 P HA 0.150 nan 4.420 nan 0.000 0.276 32 P C -0.413 176.932 177.300 0.074 0.000 1.230 32 P CA 0.015 63.138 63.100 0.038 0.000 0.776 32 P CB 1.383 33.101 31.700 0.031 0.000 0.888 33 E N 1.422 121.704 120.200 0.136 0.000 2.266 33 E HA 0.419 4.769 4.350 0.000 0.000 0.268 33 E C -1.138 175.617 176.600 0.258 0.000 0.879 33 E CA -0.626 55.887 56.400 0.188 0.000 0.762 33 E CB 1.374 31.219 29.700 0.241 0.000 1.199 33 E HN 0.211 nan 8.360 nan 0.000 0.422 34 T N 4.059 118.703 114.554 0.149 0.000 2.771 34 T HA 0.476 4.826 4.350 0.000 0.000 0.281 34 T C -0.554 174.172 174.700 0.043 0.000 0.982 34 T CA -0.616 61.565 62.100 0.134 0.000 0.978 34 T CB 0.753 69.670 68.868 0.082 0.000 0.930 34 T HN 0.332 nan 8.240 nan 0.000 0.447 35 R N 2.423 122.938 120.500 0.025 0.000 2.513 35 R HA 0.342 4.682 4.340 0.000 0.000 0.301 35 R C -0.597 175.647 176.300 -0.094 0.000 0.968 35 R CA -0.769 55.254 56.100 -0.128 0.000 0.872 35 R CB 2.148 32.213 30.300 -0.393 0.000 1.177 35 R HN 0.619 nan 8.270 nan 0.000 0.444 36 E N 3.429 123.566 120.200 -0.104 0.000 2.194 36 E HA 0.235 4.585 4.350 0.000 0.000 0.284 36 E C -0.382 176.127 176.600 -0.151 0.000 1.035 36 E CA -0.201 56.104 56.400 -0.158 0.000 0.836 36 E CB 1.337 30.988 29.700 -0.081 0.000 1.070 36 E HN 0.324 nan 8.360 nan 0.000 0.401 37 I N 2.209 122.673 120.570 -0.178 0.000 2.377 37 I HA 0.079 4.249 4.170 0.000 0.000 0.293 37 I C 0.189 176.251 176.117 -0.092 0.000 0.987 37 I CA -0.679 60.550 61.300 -0.118 0.000 1.185 37 I CB 1.586 39.529 38.000 -0.096 0.000 1.341 37 I HN 0.116 nan 8.210 nan 0.000 0.455 38 K N 7.652 128.022 120.400 -0.050 0.000 2.383 38 K HA 0.503 4.823 4.320 0.000 0.000 0.286 38 K C -0.665 175.942 176.600 0.011 0.000 1.051 38 K CA -0.073 56.207 56.287 -0.012 0.000 0.974 38 K CB -0.059 32.439 32.500 -0.003 0.000 0.968 38 K HN 0.568 nan 8.250 nan 0.000 0.475 39 I N 0.252 120.848 120.570 0.044 0.000 2.865 39 I HA 0.618 4.788 4.170 0.000 0.000 0.302 39 I C 0.091 176.275 176.117 0.110 0.000 1.140 39 I CA -0.866 60.484 61.300 0.084 0.000 1.021 39 I CB 2.565 40.640 38.000 0.124 0.000 1.233 39 I HN 0.638 nan 8.210 nan 0.000 0.427 40 S N 1.593 117.365 115.700 0.120 0.000 2.713 40 S HA 0.392 4.862 4.470 0.000 0.000 0.277 40 S C -0.278 174.429 174.600 0.177 0.000 1.168 40 S CA -0.522 57.749 58.200 0.119 0.000 0.994 40 S CB 1.158 64.412 63.200 0.090 0.000 1.054 40 S HN 0.799 nan 8.310 nan 0.000 0.555 41 D N -0.040 120.432 120.400 0.119 0.000 2.400 41 D HA 0.341 4.981 4.640 0.000 0.000 0.238 41 D C -0.745 175.652 176.300 0.162 0.000 1.157 41 D CA 0.258 54.300 54.000 0.071 0.000 0.889 41 D CB 0.125 40.931 40.800 0.010 0.000 1.199 41 D HN 0.585 nan 8.370 nan 0.000 0.436 42 Y N -0.588 119.777 120.300 0.108 0.000 2.562 42 Y HA 0.422 4.972 4.550 0.000 0.000 0.345 42 Y C -0.506 175.453 175.900 0.099 0.000 1.045 42 Y CA -1.060 57.099 58.100 0.098 0.000 1.028 42 Y CB 1.249 39.776 38.460 0.110 0.000 1.297 42 Y HN 0.243 nan 8.280 nan 0.000 0.463 43 D N -0.854 119.682 120.400 0.226 0.000 2.469 43 D HA 0.175 4.815 4.640 0.000 0.000 0.215 43 D C -0.286 176.109 176.300 0.158 0.000 1.154 43 D CA 0.046 54.130 54.000 0.139 0.000 0.832 43 D CB 0.670 41.517 40.800 0.078 0.000 1.008 43 D HN 0.737 nan 8.370 nan 0.000 0.506 44 E N 0.096 120.437 120.200 0.235 0.000 2.366 44 E HA 0.548 4.898 4.350 0.000 0.000 0.278 44 E C -1.486 175.168 176.600 0.090 0.000 0.923 44 E CA -0.863 55.605 56.400 0.115 0.000 0.761 44 E CB 2.018 31.758 29.700 0.068 0.000 1.231 44 E HN -0.003 nan 8.360 nan 0.000 0.443 45 I N 2.317 122.874 120.570 -0.022 0.000 2.466 45 I HA 0.286 4.456 4.170 0.000 0.000 0.289 45 I C -0.745 175.359 176.117 -0.021 0.000 1.026 45 I CA -0.680 60.584 61.300 -0.061 0.000 1.078 45 I CB 2.382 40.294 38.000 -0.146 0.000 1.249 45 I HN 0.426 nan 8.210 nan 0.000 0.429 46 T N 6.382 120.975 114.554 0.066 0.000 2.821 46 T HA 0.388 4.738 4.350 0.000 0.000 0.307 46 T C -0.876 173.992 174.700 0.279 0.000 1.034 46 T CA -0.244 61.923 62.100 0.112 0.000 0.953 46 T CB 0.328 69.259 68.868 0.104 0.000 0.968 46 T HN 0.281 nan 8.240 nan 0.000 0.462 47 F N 5.239 125.236 119.950 0.080 0.000 2.460 47 F HA 0.677 5.204 4.527 0.000 0.000 0.341 47 F C -1.310 174.582 175.800 0.154 0.000 1.130 47 F CA -1.447 56.667 58.000 0.190 0.000 0.962 47 F CB 0.902 40.039 39.000 0.228 0.000 1.171 47 F HN 0.229 nan 8.300 nan 0.000 0.436 48 V N 6.272 126.131 119.914 -0.091 0.000 2.448 48 V HA 0.966 5.086 4.120 0.000 0.000 0.295 48 V C 0.208 176.144 176.094 -0.265 0.000 1.025 48 V CA 0.063 62.210 62.300 -0.256 0.000 0.859 48 V CB 0.733 32.559 31.823 0.006 0.000 0.988 48 V HN 1.249 nan 8.190 nan 0.000 0.431 49 G N 3.577 112.131 108.800 -0.409 0.000 2.346 49 G HA2 0.162 4.122 3.960 0.000 0.000 0.294 49 G HA3 0.162 4.122 3.960 0.000 0.000 0.294 49 G C 0.094 174.957 174.900 -0.062 0.000 1.294 49 G CA 0.000 45.062 45.100 -0.063 0.000 0.962 49 G HN 1.153 nan 8.290 nan 0.000 0.508 50 S N -0.627 115.179 115.700 0.178 0.000 2.557 50 S HA 0.654 5.124 4.470 0.000 0.000 0.223 50 S C 1.151 175.829 174.600 0.130 0.000 0.969 50 S CA 1.227 59.520 58.200 0.155 0.000 0.927 50 S CB 0.320 63.627 63.200 0.177 0.000 0.806 50 S HN 2.128 nan 8.310 nan 0.000 0.489 51 A N 1.667 124.452 122.820 -0.059 0.000 2.406 51 A HA 0.403 4.723 4.320 0.000 0.000 0.243 51 A C -0.214 177.349 177.584 -0.034 0.000 1.082 51 A CA -0.251 51.525 52.037 -0.435 0.000 0.786 51 A CB 0.005 18.217 19.000 -1.312 0.000 1.029 51 A HN 0.379 nan 8.150 nan 0.000 0.495 52 D N 0.616 120.968 120.400 -0.081 0.000 2.316 52 D HA 0.392 5.032 4.640 0.000 0.000 0.245 52 D C -1.263 174.984 176.300 -0.088 0.000 1.171 52 D CA 0.548 54.538 54.000 -0.018 0.000 0.856 52 D CB 0.711 41.507 40.800 -0.007 0.000 1.090 52 D HN 0.280 nan 8.370 nan 0.000 0.476 53 F N 2.192 121.973 119.950 -0.282 0.000 2.402 53 F HA 0.258 4.785 4.527 0.000 0.000 0.355 53 F C 0.035 175.539 175.800 -0.493 0.000 1.123 53 F CA -1.052 56.671 58.000 -0.460 0.000 1.021 53 F CB 1.041 39.615 39.000 -0.709 0.000 1.160 53 F HN 0.119 nan 8.300 nan 0.000 0.451 54 E N 5.873 126.097 120.200 0.041 0.000 2.133 54 E HA 0.223 4.573 4.350 0.000 0.000 0.274 54 E C -1.771 174.881 176.600 0.087 0.000 0.930 54 E CA -0.668 55.713 56.400 -0.032 0.000 0.770 54 E CB 2.039 31.723 29.700 -0.028 0.000 1.104 54 E HN 0.586 nan 8.360 nan 0.000 0.403 55 Y N 2.318 122.505 120.300 -0.187 0.000 2.499 55 Y HA 0.371 4.921 4.550 0.000 0.000 0.347 55 Y C -0.988 174.921 175.900 0.015 0.000 0.987 55 Y CA -0.644 57.439 58.100 -0.029 0.000 1.044 55 Y CB 1.485 39.877 38.460 -0.113 0.000 1.245 55 Y HN 0.367 nan 8.280 nan 0.000 0.461 56 E N 3.783 123.383 120.200 -0.999 0.000 2.356 56 E HA 0.223 4.573 4.350 0.000 0.000 0.275 56 E C -1.493 174.518 176.600 -0.981 0.000 0.904 56 E CA -0.985 54.981 56.400 -0.725 0.000 0.757 56 E CB 2.237 31.755 29.700 -0.304 0.000 1.232 56 E HN 0.737 nan 8.360 nan 0.000 0.442 57 Q N 0.691 120.266 119.800 -0.375 0.000 2.327 57 Q HA 0.485 4.826 4.340 0.000 0.000 0.254 57 Q C -0.251 175.668 176.000 -0.136 0.000 0.952 57 Q CA 0.006 55.724 55.803 -0.143 0.000 0.884 57 Q CB 1.289 30.055 28.738 0.047 0.000 1.224 57 Q HN 0.354 nan 8.270 nan 0.000 0.422 58 S N 0.464 116.103 115.700 -0.102 0.000 2.537 58 S HA 0.166 4.636 4.470 0.000 0.000 0.271 58 S C -0.886 173.684 174.600 -0.049 0.000 1.148 58 S CA -0.714 57.440 58.200 -0.076 0.000 0.868 58 S CB 1.268 64.411 63.200 -0.094 0.000 1.115 58 S HN 0.582 nan 8.310 nan 0.000 0.461 59 D N 1.855 122.233 120.400 -0.036 0.000 2.349 59 D HA 0.154 4.794 4.640 0.000 0.000 0.215 59 D C 0.412 176.698 176.300 -0.023 0.000 1.016 59 D CA 0.482 54.467 54.000 -0.025 0.000 0.870 59 D CB 0.250 41.039 40.800 -0.018 0.000 0.917 59 D HN 0.442 nan 8.370 nan 0.000 0.524 60 K N 0.684 121.065 120.400 -0.031 0.000 2.156 60 K HA 0.370 4.690 4.320 0.000 0.000 0.242 60 K C 0.428 177.022 176.600 -0.009 0.000 1.033 60 K CA -0.387 55.885 56.287 -0.026 0.000 0.878 60 K CB 0.556 33.030 32.500 -0.044 0.000 1.057 60 K HN -0.098 nan 8.250 nan 0.000 0.505 61 A N 2.085 124.909 122.820 0.007 0.000 2.483 61 A HA 0.161 4.482 4.320 0.000 0.000 0.238 61 A C -2.136 175.489 177.584 0.067 0.000 1.070 61 A CA -0.969 51.089 52.037 0.035 0.000 0.770 61 A CB -0.647 18.381 19.000 0.047 0.000 1.008 61 A HN 0.348 nan 8.150 nan 0.000 0.497 62 P HA 0.238 nan 4.420 nan 0.000 0.266 62 P C -1.017 176.418 177.300 0.225 0.000 1.195 62 P CA 0.643 63.815 63.100 0.121 0.000 0.768 62 P CB 0.142 31.910 31.700 0.114 0.000 0.838 63 Y N 3.126 123.489 120.300 0.105 0.000 2.513 63 Y HA 0.627 5.178 4.550 0.000 0.000 0.340 63 Y C -1.979 174.000 175.900 0.130 0.000 1.055 63 Y CA -1.288 56.864 58.100 0.088 0.000 1.020 63 Y CB 1.591 40.076 38.460 0.040 0.000 1.301 63 Y HN 0.282 nan 8.280 nan 0.000 0.453 64 L N 4.621 125.503 121.223 -0.569 0.000 2.470 64 L HA 0.733 5.073 4.340 0.000 0.000 0.268 64 L C -1.578 174.865 176.870 -0.711 0.000 0.964 64 L CA -0.157 54.413 54.840 -0.449 0.000 0.839 64 L CB 2.133 44.089 42.059 -0.171 0.000 1.276 64 L HN 0.574 nan 8.230 nan 0.000 0.403 65 S N 3.694 119.096 115.700 -0.496 0.000 2.532 65 S HA 0.908 5.379 4.470 0.000 0.000 0.299 65 S C -1.484 173.043 174.600 -0.121 0.000 1.105 65 S CA -0.428 57.611 58.200 -0.269 0.000 1.018 65 S CB 1.412 64.554 63.200 -0.098 0.000 1.021 65 S HN 0.480 nan 8.310 nan 0.000 0.483 66 V N 4.111 124.024 119.914 -0.001 0.000 2.588 66 V HA 0.584 4.704 4.120 0.000 0.000 0.304 66 V C -0.374 175.851 176.094 0.218 0.000 1.042 66 V CA -0.598 61.762 62.300 0.100 0.000 0.877 66 V CB 2.102 34.048 31.823 0.205 0.000 0.996 66 V HN 0.921 nan 8.190 nan 0.000 0.425 67 T N 6.345 120.986 114.554 0.144 0.000 2.815 67 T HA 0.759 5.109 4.350 0.000 0.000 0.289 67 T C -0.602 174.124 174.700 0.044 0.000 1.000 67 T CA -0.135 62.045 62.100 0.134 0.000 0.958 67 T CB 1.062 69.986 68.868 0.092 0.000 0.944 67 T HN 0.577 nan 8.240 nan 0.000 0.442 68 I N 1.474 121.967 120.570 -0.127 0.000 3.093 68 I HA 0.362 4.532 4.170 0.000 0.000 0.308 68 I C -1.235 174.737 176.117 -0.241 0.000 1.303 68 I CA -1.132 59.980 61.300 -0.313 0.000 0.975 68 I CB 2.293 39.846 38.000 -0.746 0.000 1.286 68 I HN 0.458 nan 8.210 nan 0.000 0.459 69 D N 3.483 123.762 120.400 -0.201 0.000 2.571 69 D HA -0.052 4.588 4.640 0.000 0.000 0.231 69 D C 0.986 177.236 176.300 -0.084 0.000 1.133 69 D CA 0.521 54.456 54.000 -0.108 0.000 0.862 69 D CB 0.672 41.410 40.800 -0.102 0.000 1.179 69 D HN 0.566 nan 8.370 nan 0.000 0.474 70 E N 2.464 122.689 120.200 0.043 0.000 2.118 70 E HA -0.344 4.006 4.350 0.000 0.000 0.195 70 E C 1.227 177.917 176.600 0.150 0.000 0.992 70 E CA 1.021 57.521 56.400 0.168 0.000 0.804 70 E CB -0.319 29.452 29.700 0.119 0.000 0.741 70 E HN 0.519 nan 8.360 nan 0.000 0.458 71 N N 1.831 120.568 118.700 0.062 0.000 2.381 71 N HA -0.143 4.597 4.740 0.000 0.000 0.182 71 N C 1.776 177.354 175.510 0.113 0.000 1.025 71 N CA 0.907 54.004 53.050 0.078 0.000 0.888 71 N CB -0.371 38.146 38.487 0.051 0.000 0.965 71 N HN 0.347 nan 8.380 nan 0.000 0.438 72 L N -1.101 120.117 121.223 -0.008 0.000 2.509 72 L HA 0.162 4.502 4.340 0.000 0.000 0.222 72 L C 1.538 178.368 176.870 -0.068 0.000 1.123 72 L CA 0.082 54.893 54.840 -0.048 0.000 0.856 72 L CB -0.381 41.518 42.059 -0.266 0.000 0.985 72 L HN -0.132 nan 8.230 nan 0.000 0.456 73 F N 1.020 120.948 119.950 -0.037 0.000 2.161 73 F HA -0.237 4.290 4.527 0.000 0.000 0.300 73 F C 2.148 177.891 175.800 -0.095 0.000 1.089 73 F CA 1.363 59.323 58.000 -0.067 0.000 1.282 73 F CB -0.400 38.559 39.000 -0.069 0.000 1.010 73 F HN 0.151 nan 8.300 nan 0.000 0.485 74 D N -1.478 118.944 120.400 0.037 0.000 2.309 74 D HA -0.186 4.454 4.640 0.000 0.000 0.212 74 D C 1.143 177.166 176.300 -0.461 0.000 0.968 74 D CA 1.250 55.107 54.000 -0.239 0.000 0.882 74 D CB -0.337 40.209 40.800 -0.424 0.000 0.918 74 D HN 0.370 nan 8.370 nan 0.000 0.503 75 Y N -0.615 119.590 120.300 -0.159 0.000 2.555 75 Y HA 0.305 4.855 4.550 0.000 0.000 0.259 75 Y C 0.171 176.022 175.900 -0.083 0.000 1.179 75 Y CA -0.537 57.425 58.100 -0.230 0.000 1.230 75 Y CB 0.645 38.857 38.460 -0.412 0.000 1.146 75 Y HN -0.168 nan 8.280 nan 0.000 0.526 76 L N 0.184 121.424 121.223 0.029 0.000 2.386 76 L HA 0.614 4.954 4.340 0.000 0.000 0.271 76 L C -0.818 176.016 176.870 -0.061 0.000 0.993 76 L CA -1.058 53.782 54.840 0.000 0.000 0.819 76 L CB 1.774 43.814 42.059 -0.030 0.000 1.294 76 L HN -0.250 nan 8.230 nan 0.000 0.414 77 V N 2.835 122.620 119.914 -0.216 0.000 2.432 77 V HA 0.562 4.682 4.120 0.000 0.000 0.275 77 V C 0.020 175.971 176.094 -0.238 0.000 1.043 77 V CA -0.225 61.877 62.300 -0.330 0.000 0.925 77 V CB 1.332 32.681 31.823 -0.789 0.000 0.985 77 V HN 0.875 nan 8.190 nan 0.000 0.466 78 T N 1.941 116.431 114.554 -0.106 0.000 3.038 78 T HA 0.717 5.067 4.350 0.000 0.000 0.344 78 T C -0.767 173.910 174.700 -0.038 0.000 1.054 78 T CA -0.701 61.374 62.100 -0.041 0.000 1.092 78 T CB 0.834 69.719 68.868 0.028 0.000 1.031 78 T HN 0.895 nan 8.240 nan 0.000 0.482 79 E N 1.007 121.186 120.200 -0.035 0.000 2.429 79 E HA 0.597 4.947 4.350 0.000 0.000 0.280 79 E C -1.945 174.655 176.600 -0.001 0.000 1.068 79 E CA -1.240 55.151 56.400 -0.014 0.000 0.837 79 E CB 1.539 31.235 29.700 -0.007 0.000 1.357 79 E HN 0.254 nan 8.360 nan 0.000 0.455 80 V N 1.022 120.950 119.914 0.023 0.000 2.417 80 V HA 0.461 4.581 4.120 0.000 0.000 0.291 80 V C -0.437 175.695 176.094 0.064 0.000 1.024 80 V CA -0.313 62.016 62.300 0.048 0.000 0.861 80 V CB 1.219 33.107 31.823 0.108 0.000 0.985 80 V HN 0.668 nan 8.190 nan 0.000 0.436 81 E N 3.780 124.023 120.200 0.071 0.000 2.290 81 E HA 0.489 4.839 4.350 0.000 0.000 0.274 81 E C 0.435 177.080 176.600 0.075 0.000 0.889 81 E CA -0.010 56.432 56.400 0.070 0.000 0.760 81 E CB 1.979 31.719 29.700 0.067 0.000 1.206 81 E HN 0.950 nan 8.360 nan 0.000 0.419 82 G N 2.710 111.552 108.800 0.069 0.000 2.305 82 G HA2 -0.244 3.716 3.960 0.000 0.000 0.287 82 G HA3 -0.244 3.716 3.960 0.000 0.000 0.287 82 G C 0.928 175.877 174.900 0.081 0.000 1.036 82 G CA 0.839 45.978 45.100 0.066 0.000 0.887 82 G HN 1.600 nan 8.290 nan 0.000 0.505 83 G N -2.528 106.335 108.800 0.105 0.000 2.155 83 G HA2 -0.031 3.929 3.960 0.000 0.000 0.257 83 G HA3 -0.031 3.929 3.960 0.000 0.000 0.257 83 G C 0.253 175.261 174.900 0.180 0.000 0.983 83 G CA 0.953 46.139 45.100 0.144 0.000 0.676 83 G HN 1.717 nan 8.290 nan 0.000 0.528 84 T N 0.580 115.215 114.554 0.135 0.000 2.840 84 T HA 0.524 4.874 4.350 0.000 0.000 0.287 84 T C -0.192 174.518 174.700 0.017 0.000 0.991 84 T CA -0.512 61.644 62.100 0.094 0.000 0.964 84 T CB 2.014 70.925 68.868 0.072 0.000 0.954 84 T HN 0.654 nan 8.240 nan 0.000 0.438 85 L N 4.253 125.377 121.223 -0.165 0.000 2.361 85 L HA 0.437 4.777 4.340 0.000 0.000 0.278 85 L C -0.320 176.523 176.870 -0.045 0.000 1.113 85 L CA 0.360 55.024 54.840 -0.293 0.000 0.849 85 L CB -0.075 41.459 42.059 -0.874 0.000 1.155 85 L HN 0.477 nan 8.230 nan 0.000 0.452 86 K N 6.926 127.354 120.400 0.046 0.000 2.394 86 K HA 0.590 4.910 4.320 0.000 0.000 0.260 86 K C -1.230 175.455 176.600 0.141 0.000 0.967 86 K CA -0.271 56.132 56.287 0.193 0.000 0.855 86 K CB 1.551 34.213 32.500 0.270 0.000 1.101 86 K HN 0.558 nan 8.250 nan 0.000 0.433 87 I N 4.810 125.550 120.570 0.284 0.000 2.468 87 I HA 0.397 4.567 4.170 0.000 0.000 0.285 87 I C -1.248 175.110 176.117 0.402 0.000 1.039 87 I CA -0.954 60.492 61.300 0.243 0.000 1.074 87 I CB 0.909 39.097 38.000 0.314 0.000 1.228 87 I HN 0.622 nan 8.210 nan 0.000 0.436 88 Y N 4.562 124.992 120.300 0.216 0.000 2.662 88 Y HA 0.621 5.171 4.550 0.000 0.000 0.334 88 Y C -3.318 172.675 175.900 0.155 0.000 1.185 88 Y CA -2.992 55.213 58.100 0.173 0.000 1.074 88 Y CB 0.572 39.101 38.460 0.114 0.000 1.330 88 Y HN 0.176 nan 8.280 nan 0.000 0.458 89 P HA 0.230 nan 4.420 nan 0.000 0.275 89 P C -0.881 176.647 177.300 0.381 0.000 1.227 89 P CA -0.332 62.938 63.100 0.284 0.000 0.781 89 P CB 0.864 32.715 31.700 0.252 0.000 0.906 90 K N 1.027 121.638 120.400 0.353 0.000 2.276 90 K HA 0.199 4.519 4.320 0.000 0.000 0.259 90 K C 0.468 177.259 176.600 0.318 0.000 1.001 90 K CA -0.096 56.405 56.287 0.358 0.000 0.927 90 K CB 0.102 32.801 32.500 0.332 0.000 0.969 90 K HN 0.416 nan 8.250 nan 0.000 0.490 91 S N 1.510 117.332 115.700 0.203 0.000 2.558 91 S HA 0.023 4.493 4.470 0.000 0.000 0.288 91 S C 0.592 175.130 174.600 -0.102 0.000 1.318 91 S CA -0.398 57.822 58.200 0.034 0.000 1.056 91 S CB 0.106 63.336 63.200 0.050 0.000 0.853 91 S HN 0.304 nan 8.310 nan 0.000 0.505 92 I N 2.636 122.970 120.570 -0.392 0.000 2.683 92 I HA -0.009 4.161 4.170 0.000 0.000 0.286 92 I C 0.941 176.952 176.117 -0.176 0.000 1.175 92 I CA 0.194 61.141 61.300 -0.588 0.000 1.429 92 I CB 0.228 37.892 38.000 -0.561 0.000 1.371 92 I HN 0.526 nan 8.210 nan 0.000 0.569 93 K N 7.423 127.834 120.400 0.019 0.000 2.453 93 K HA -0.065 4.255 4.320 0.000 0.000 0.280 93 K C 0.263 176.835 176.600 -0.046 0.000 1.045 93 K CA 0.047 56.369 56.287 0.058 0.000 1.059 93 K CB 0.272 32.855 32.500 0.137 0.000 0.901 93 K HN 0.461 nan 8.250 nan 0.000 0.475 94 K N 1.557 121.926 120.400 -0.053 0.000 3.209 94 K HA -0.177 4.144 4.320 0.000 0.000 0.289 94 K C 0.543 176.779 176.600 -0.606 0.000 1.191 94 K CA 1.104 57.301 56.287 -0.149 0.000 0.851 94 K CB -1.964 30.497 32.500 -0.065 0.000 1.242 94 K HN 0.921 nan 8.250 nan 0.000 0.480 95 G N -0.319 108.179 108.800 -0.503 0.000 3.088 95 G HA2 0.268 4.228 3.960 0.000 0.000 0.217 95 G HA3 0.268 4.228 3.960 0.000 0.000 0.217 95 G C 0.342 174.932 174.900 -0.516 0.000 1.159 95 G CA -0.069 44.637 45.100 -0.656 0.000 0.760 95 G HN 0.213 nan 8.290 nan 0.000 0.550 96 F N -0.136 119.805 119.950 -0.014 0.000 3.018 96 F HA -0.217 4.311 4.527 0.000 0.000 0.287 96 F C 0.851 176.645 175.800 -0.011 0.000 0.813 96 F CA 0.049 58.044 58.000 -0.008 0.000 1.209 96 F CB -2.766 36.229 39.000 -0.009 0.000 1.321 96 F HN 0.359 nan 8.300 nan 0.000 0.477 97 N N -1.213 117.549 118.700 0.103 0.000 2.708 97 N HA -0.239 4.501 4.740 0.000 0.000 0.251 97 N C 0.740 176.267 175.510 0.028 0.000 1.123 97 N CA 1.127 54.207 53.050 0.050 0.000 0.739 97 N CB -1.153 37.369 38.487 0.059 0.000 1.113 97 N HN 0.584 nan 8.380 nan 0.000 0.561 98 N N 0.696 119.408 118.700 0.020 0.000 2.463 98 N HA -0.030 4.710 4.740 0.000 0.000 0.181 98 N C 0.253 175.741 175.510 -0.037 0.000 1.078 98 N CA 0.826 53.879 53.050 0.005 0.000 0.902 98 N CB 0.145 38.645 38.487 0.022 0.000 0.970 98 N HN 0.732 nan 8.380 nan 0.000 0.451 99 N N -1.817 116.842 118.700 -0.069 0.000 3.227 99 N HA 0.272 5.013 4.740 0.000 0.000 0.241 99 N C -1.376 174.059 175.510 -0.126 0.000 1.480 99 N CA -0.810 52.188 53.050 -0.088 0.000 0.886 99 N CB 0.837 39.263 38.487 -0.102 0.000 1.406 99 N HN -0.094 nan 8.380 nan 0.000 0.514 100 S N -2.007 113.621 115.700 -0.120 0.000 2.667 100 S HA 0.644 5.114 4.470 0.000 0.000 0.292 100 S C -1.219 173.286 174.600 -0.159 0.000 1.126 100 S CA -0.849 57.274 58.200 -0.128 0.000 0.881 100 S CB 0.652 63.865 63.200 0.023 0.000 1.132 100 S HN 0.453 nan 8.310 nan 0.000 0.492 101 Y N 1.014 121.345 120.300 0.051 0.000 2.480 101 Y HA 0.308 4.858 4.550 0.000 0.000 0.338 101 Y C 0.761 176.653 175.900 -0.015 0.000 1.220 101 Y CA 0.273 58.378 58.100 0.010 0.000 1.430 101 Y CB 0.372 38.843 38.460 0.018 0.000 1.311 101 Y HN 0.729 nan 8.280 nan 0.000 0.575 102 D N 3.499 123.963 120.400 0.106 0.000 2.467 102 D HA 0.241 4.881 4.640 0.000 0.000 0.220 102 D C -1.182 175.119 176.300 0.001 0.000 1.103 102 D CA -0.211 53.813 54.000 0.040 0.000 0.886 102 D CB -0.114 40.692 40.800 0.010 0.000 1.025 102 D HN 0.422 nan 8.370 nan 0.000 0.514 103 L N 3.924 125.144 121.223 -0.005 0.000 2.292 103 L HA 0.466 4.807 4.340 0.000 0.000 0.284 103 L C 0.743 177.580 176.870 -0.055 0.000 1.065 103 L CA -0.743 54.050 54.840 -0.078 0.000 0.806 103 L CB 1.023 43.025 42.059 -0.094 0.000 1.175 103 L HN 0.084 nan 8.230 nan 0.000 0.431 104 R N 3.315 123.766 120.500 -0.082 0.000 2.664 104 R HA 0.344 4.684 4.340 0.000 0.000 0.281 104 R C -2.518 173.743 176.300 -0.065 0.000 1.383 104 R CA -2.033 54.038 56.100 -0.049 0.000 1.563 104 R CB 0.419 30.693 30.300 -0.043 0.000 1.131 104 R HN 0.309 nan 8.270 nan 0.000 0.599 105 P HA 0.072 nan 4.420 nan 0.000 0.272 105 P C 0.861 178.148 177.300 -0.022 0.000 1.230 105 P CA -0.029 63.022 63.100 -0.081 0.000 0.788 105 P CB 0.733 32.371 31.700 -0.102 0.000 0.949 106 T N -2.460 112.079 114.554 -0.025 0.000 3.051 106 T HA 0.205 4.555 4.350 0.000 0.000 0.255 106 T C 0.519 175.232 174.700 0.022 0.000 1.085 106 T CA 0.267 62.367 62.100 -0.000 0.000 1.109 106 T CB -0.141 68.723 68.868 -0.007 0.000 0.921 106 T HN 0.209 nan 8.240 nan 0.000 0.488 107 V N 1.065 120.995 119.914 0.027 0.000 2.851 107 V HA 0.587 4.708 4.120 0.000 0.000 0.307 107 V C -1.934 174.234 176.094 0.123 0.000 1.129 107 V CA -1.175 61.162 62.300 0.062 0.000 0.932 107 V CB 2.178 34.025 31.823 0.041 0.000 1.024 107 V HN 0.312 nan 8.190 nan 0.000 0.426 108 Y N 3.941 124.228 120.300 -0.022 0.000 2.278 108 Y HA 0.562 5.112 4.550 0.000 0.000 0.328 108 Y C -0.868 175.021 175.900 -0.019 0.000 1.166 108 Y CA -1.471 56.610 58.100 -0.033 0.000 1.211 108 Y CB 1.487 39.940 38.460 -0.011 0.000 1.167 108 Y HN 0.690 nan 8.280 nan 0.000 0.434 109 K N 6.553 127.026 120.400 0.121 0.000 2.371 109 K HA 0.772 5.092 4.320 0.000 0.000 0.251 109 K C -1.324 175.199 176.600 -0.129 0.000 0.934 109 K CA -0.879 55.375 56.287 -0.054 0.000 0.798 109 K CB 2.923 35.417 32.500 -0.010 0.000 1.204 109 K HN 0.499 nan 8.250 nan 0.000 0.427 110 I N 1.769 122.154 120.570 -0.308 0.000 2.582 110 I HA 0.364 4.534 4.170 0.000 0.000 0.292 110 I C -0.910 174.965 176.117 -0.404 0.000 1.066 110 I CA -0.833 60.173 61.300 -0.489 0.000 1.053 110 I CB 2.287 39.624 38.000 -1.104 0.000 1.241 110 I HN 0.431 nan 8.210 nan 0.000 0.421 111 K N 3.901 124.146 120.400 -0.260 0.000 2.471 111 K HA 0.703 5.023 4.320 0.000 0.000 0.252 111 K C -1.406 175.211 176.600 0.029 0.000 0.938 111 K CA -0.261 55.992 56.287 -0.056 0.000 0.796 111 K CB 1.964 34.511 32.500 0.079 0.000 1.161 111 K HN 0.626 nan 8.250 nan 0.000 0.425 112 S N 2.814 118.624 115.700 0.183 0.000 2.579 112 S HA 0.541 5.011 4.470 0.000 0.000 0.272 112 S C -2.004 172.792 174.600 0.326 0.000 1.141 112 S CA -0.890 57.512 58.200 0.336 0.000 0.843 112 S CB 0.979 64.448 63.200 0.448 0.000 1.122 112 S HN 0.869 nan 8.310 nan 0.000 0.468 113 N N 0.437 119.314 118.700 0.295 0.000 2.416 113 N HA 0.657 5.397 4.740 0.000 0.000 0.276 113 N C -1.292 174.240 175.510 0.037 0.000 1.261 113 N CA -0.632 52.425 53.050 0.012 0.000 0.790 113 N CB 1.904 40.325 38.487 -0.110 0.000 1.554 113 N HN 0.667 nan 8.380 nan 0.000 0.481 114 S N -0.225 115.399 115.700 -0.126 0.000 2.720 114 S HA 0.425 4.895 4.470 0.000 0.000 0.287 114 S C 0.477 175.002 174.600 -0.125 0.000 1.168 114 S CA -0.720 57.300 58.200 -0.301 0.000 0.832 114 S CB 2.174 64.816 63.200 -0.931 0.000 1.166 114 S HN 0.435 nan 8.310 nan 0.000 0.493 115 K N 0.584 120.919 120.400 -0.109 0.000 2.057 115 K HA 0.189 4.509 4.320 0.000 0.000 0.206 115 K C 0.581 177.187 176.600 0.010 0.000 1.050 115 K CA 1.378 57.642 56.287 -0.039 0.000 0.935 115 K CB -0.454 32.030 32.500 -0.027 0.000 0.715 115 K HN 0.816 nan 8.250 nan 0.000 0.439 116 E N -0.265 119.953 120.200 0.030 0.000 2.352 116 E HA 0.249 4.599 4.350 0.000 0.000 0.280 116 E C -1.808 174.859 176.600 0.112 0.000 0.930 116 E CA -0.582 55.868 56.400 0.084 0.000 0.765 116 E CB 1.413 31.143 29.700 0.050 0.000 1.219 116 E HN -0.091 nan 8.360 nan 0.000 0.434 117 L N 4.798 126.105 121.223 0.140 0.000 2.324 117 L HA 0.420 4.760 4.340 0.000 0.000 0.274 117 L C 0.253 177.140 176.870 0.028 0.000 1.012 117 L CA 0.034 54.903 54.840 0.048 0.000 0.859 117 L CB 0.730 42.737 42.059 -0.086 0.000 1.224 117 L HN 0.623 nan 8.230 nan 0.000 0.429 118 K N 2.342 122.757 120.400 0.026 0.000 2.137 118 K HA 0.094 4.414 4.320 0.000 0.000 0.202 118 K C 0.024 176.619 176.600 -0.008 0.000 1.052 118 K CA 0.711 57.009 56.287 0.020 0.000 0.961 118 K CB 0.465 32.982 32.500 0.029 0.000 0.741 118 K HN 0.596 nan 8.250 nan 0.000 0.452 119 E N 0.915 121.098 120.200 -0.029 0.000 2.291 119 E HA 0.196 4.547 4.350 0.000 0.000 0.276 119 E C -2.009 174.522 176.600 -0.116 0.000 0.896 119 E CA -0.557 55.807 56.400 -0.060 0.000 0.774 119 E CB 1.364 31.044 29.700 -0.034 0.000 1.227 119 E HN -0.100 nan 8.360 nan 0.000 0.413 120 L N 4.563 125.673 121.223 -0.188 0.000 2.296 120 L HA 0.547 4.887 4.340 0.000 0.000 0.286 120 L C -1.444 175.293 176.870 -0.222 0.000 1.023 120 L CA -0.353 54.305 54.840 -0.303 0.000 0.812 120 L CB 1.331 43.064 42.059 -0.543 0.000 1.223 120 L HN 0.468 nan 8.230 nan 0.000 0.421 121 N N 3.392 121.987 118.700 -0.175 0.000 2.524 121 N HA 0.264 5.004 4.740 0.000 0.000 0.261 121 N C -1.116 174.329 175.510 -0.109 0.000 0.998 121 N CA -0.279 52.697 53.050 -0.123 0.000 0.915 121 N CB 1.854 40.294 38.487 -0.078 0.000 1.187 121 N HN 0.621 nan 8.380 nan 0.000 0.507 122 T N 1.100 115.575 114.554 -0.132 0.000 2.829 122 T HA 0.594 4.944 4.350 0.000 0.000 0.280 122 T C -0.976 173.636 174.700 -0.147 0.000 0.999 122 T CA -0.422 61.609 62.100 -0.115 0.000 0.983 122 T CB 0.882 69.709 68.868 -0.068 0.000 0.968 122 T HN 0.051 nan 8.240 nan 0.000 0.446 123 V N 4.217 123.996 119.914 -0.224 0.000 2.623 123 V HA 0.900 5.020 4.120 0.000 0.000 0.304 123 V C 0.679 176.642 176.094 -0.219 0.000 1.054 123 V CA 0.225 62.420 62.300 -0.175 0.000 0.882 123 V CB 1.005 32.749 31.823 -0.132 0.000 1.002 123 V HN 1.402 nan 8.190 nan 0.000 0.424 124 G N 3.811 112.528 108.800 -0.139 0.000 2.270 124 G HA2 0.105 4.066 3.960 0.000 0.000 0.268 124 G HA3 0.105 4.066 3.960 0.000 0.000 0.268 124 G C 0.241 175.104 174.900 -0.061 0.000 1.312 124 G CA 0.157 45.192 45.100 -0.108 0.000 1.050 124 G HN 1.397 nan 8.290 nan 0.000 0.474 125 S N -0.218 115.464 115.700 -0.029 0.000 2.554 125 S HA 0.560 5.030 4.470 0.000 0.000 0.226 125 S C 1.281 175.909 174.600 0.047 0.000 0.980 125 S CA 0.992 59.199 58.200 0.012 0.000 0.939 125 S CB 0.452 63.665 63.200 0.022 0.000 0.832 125 S HN 1.823 nan 8.310 nan 0.000 0.486 126 G N 1.205 110.040 108.800 0.057 0.000 2.570 126 G HA2 0.466 4.426 3.960 0.000 0.000 0.276 126 G HA3 0.466 4.426 3.960 0.000 0.000 0.276 126 G C -0.650 174.376 174.900 0.210 0.000 1.346 126 G CA -0.306 44.897 45.100 0.171 0.000 1.034 126 G HN 0.464 nan 8.290 nan 0.000 0.512 127 S N -1.333 114.530 115.700 0.272 0.000 2.594 127 S HA 0.569 5.039 4.470 0.000 0.000 0.296 127 S C -1.655 173.119 174.600 0.289 0.000 1.124 127 S CA -0.705 57.635 58.200 0.232 0.000 1.011 127 S CB 0.881 64.162 63.200 0.135 0.000 1.016 127 S HN 0.500 nan 8.310 nan 0.000 0.485 128 F N 5.970 125.993 119.950 0.122 0.000 2.402 128 F HA 0.707 5.234 4.527 0.000 0.000 0.355 128 F C -0.902 174.920 175.800 0.037 0.000 1.123 128 F CA -0.776 57.247 58.000 0.039 0.000 1.021 128 F CB 0.811 39.789 39.000 -0.037 0.000 1.160 128 F HN 0.525 nan 8.300 nan 0.000 0.451 129 I N 7.333 127.780 120.570 -0.204 0.000 2.498 129 I HA 0.417 4.587 4.170 0.000 0.000 0.290 129 I C -0.839 175.230 176.117 -0.080 0.000 1.032 129 I CA -0.644 60.630 61.300 -0.043 0.000 1.073 129 I CB 2.077 40.066 38.000 -0.019 0.000 1.251 129 I HN 0.412 nan 8.210 nan 0.000 0.426 130 I N 4.632 125.242 120.570 0.067 0.000 2.406 130 I HA 0.312 4.482 4.170 0.000 0.000 0.290 130 I C 0.474 176.627 176.117 0.060 0.000 0.999 130 I CA 0.025 61.383 61.300 0.097 0.000 1.124 130 I CB 1.988 40.116 38.000 0.215 0.000 1.289 130 I HN 0.564 nan 8.210 nan 0.000 0.441 131 S N 3.680 119.396 115.700 0.027 0.000 2.520 131 S HA 0.216 4.686 4.470 0.000 0.000 0.219 131 S C 0.538 175.146 174.600 0.014 0.000 1.028 131 S CA -0.117 58.094 58.200 0.019 0.000 0.921 131 S CB 0.349 63.551 63.200 0.004 0.000 0.844 131 S HN 0.516 nan 8.310 nan 0.000 0.495 132 K N 1.807 122.211 120.400 0.007 0.000 2.106 132 K HA 0.398 4.718 4.320 0.000 0.000 0.246 132 K C -2.956 173.654 176.600 0.017 0.000 0.987 132 K CA -2.338 53.950 56.287 0.001 0.000 0.904 132 K CB 0.188 32.676 32.500 -0.021 0.000 1.071 132 K HN -0.127 nan 8.250 nan 0.000 0.453 133 P HA -0.026 nan 4.420 nan 0.000 0.262 133 P C -1.109 176.208 177.300 0.027 0.000 1.182 133 P CA 0.454 63.567 63.100 0.022 0.000 0.761 133 P CB 0.448 32.157 31.700 0.015 0.000 0.795 134 T N 3.550 118.130 114.554 0.042 0.000 2.879 134 T HA 0.320 4.670 4.350 0.000 0.000 0.290 134 T C -0.559 174.175 174.700 0.056 0.000 0.993 134 T CA -0.782 61.352 62.100 0.056 0.000 0.975 134 T CB 1.202 70.121 68.868 0.085 0.000 0.981 134 T HN 0.208 nan 8.240 nan 0.000 0.439 135 K N 3.112 123.544 120.400 0.053 0.000 2.213 135 K HA 0.664 4.984 4.320 0.000 0.000 0.270 135 K C -0.439 176.199 176.600 0.063 0.000 1.002 135 K CA -0.700 55.618 56.287 0.052 0.000 0.868 135 K CB 0.779 33.303 32.500 0.040 0.000 1.093 135 K HN 0.502 nan 8.250 nan 0.000 0.454 136 V N 1.694 121.649 119.914 0.069 0.000 2.680 136 V HA 0.384 4.504 4.120 0.000 0.000 0.309 136 V C 0.159 176.311 176.094 0.097 0.000 1.052 136 V CA -0.868 61.480 62.300 0.078 0.000 0.908 136 V CB 1.623 33.491 31.823 0.075 0.000 1.001 136 V HN 0.911 nan 8.190 nan 0.000 0.431 137 N N 4.346 123.103 118.700 0.096 0.000 2.220 137 N HA 0.208 4.948 4.740 0.000 0.000 0.193 137 N C 0.743 176.367 175.510 0.190 0.000 1.052 137 N CA 1.012 54.137 53.050 0.125 0.000 0.898 137 N CB 0.134 38.658 38.487 0.062 0.000 1.080 137 N HN 0.843 nan 8.380 nan 0.000 0.467 141 I N 4.261 124.788 120.570 -0.071 0.000 2.382 141 I HA 0.427 4.597 4.170 0.000 0.000 0.286 141 I C -0.107 175.957 176.117 -0.089 0.000 1.002 141 I CA -0.777 60.457 61.300 -0.109 0.000 1.135 141 I CB 1.243 39.186 38.000 -0.095 0.000 1.288 141 I HN 0.386 nan 8.210 nan 0.000 0.448 145 G N 0.315 109.093 108.800 -0.036 0.000 2.318 145 G HA2 0.434 4.394 3.960 0.000 0.000 0.367 145 G HA3 0.434 4.394 3.960 0.000 0.000 0.367 145 G C 0.706 175.595 174.900 -0.018 0.000 1.260 145 G CA 0.398 45.479 45.100 -0.031 0.000 1.055 145 G HN 2.161 nan 8.290 nan 0.000 0.484 146 S N -0.444 115.249 115.700 -0.012 0.000 2.535 146 S HA 0.506 4.976 4.470 0.000 0.000 0.214 146 S C 1.525 176.131 174.600 0.010 0.000 0.980 146 S CA 1.189 59.388 58.200 -0.001 0.000 0.907 146 S CB 0.270 63.471 63.200 0.001 0.000 0.790 146 S HN 1.898 nan 8.310 nan 0.000 0.510 147 G N 2.318 111.124 108.800 0.011 0.000 2.468 147 G HA2 0.417 4.377 3.960 0.000 0.000 0.264 147 G HA3 0.417 4.377 3.960 0.000 0.000 0.264 147 G C -0.265 174.663 174.900 0.045 0.000 1.460 147 G CA -0.458 44.663 45.100 0.035 0.000 1.060 147 G HN 0.641 nan 8.290 nan 0.000 0.543 148 N N -2.681 116.065 118.700 0.078 0.000 2.494 148 N HA 0.424 5.165 4.740 0.000 0.000 0.270 148 N C -1.983 173.603 175.510 0.127 0.000 1.285 148 N CA -0.564 52.534 53.050 0.081 0.000 0.812 148 N CB 2.241 40.770 38.487 0.071 0.000 1.557 148 N HN 0.332 nan 8.380 nan 0.000 0.487 149 V N 0.479 120.458 119.914 0.109 0.000 2.531 149 V HA 0.424 4.544 4.120 0.000 0.000 0.301 149 V C -0.742 175.429 176.094 0.127 0.000 1.034 149 V CA -0.599 61.792 62.300 0.151 0.000 0.865 149 V CB 1.572 33.444 31.823 0.081 0.000 0.995 149 V HN 0.701 nan 8.190 nan 0.000 0.424 150 E N 5.368 125.661 120.200 0.154 0.000 2.216 150 E HA 0.477 4.827 4.350 0.000 0.000 0.260 150 E C -1.285 175.389 176.600 0.123 0.000 0.880 150 E CA -0.611 55.856 56.400 0.112 0.000 0.765 150 E CB 2.455 32.205 29.700 0.084 0.000 1.174 150 E HN 0.518 nan 8.360 nan 0.000 0.417 151 L N 4.082 125.369 121.223 0.106 0.000 2.315 151 L HA 0.367 4.707 4.340 0.000 0.000 0.278 151 L C 1.294 178.210 176.870 0.077 0.000 1.088 151 L CA -0.219 54.683 54.840 0.103 0.000 0.899 151 L CB 0.136 42.254 42.059 0.098 0.000 1.277 151 L HN 0.418 nan 8.230 nan 0.000 0.431 152 R N 1.595 122.136 120.500 0.069 0.000 2.140 152 R HA 0.096 4.436 4.340 0.000 0.000 0.213 152 R C 1.201 177.528 176.300 0.045 0.000 1.059 152 R CA 0.403 56.534 56.100 0.051 0.000 1.000 152 R CB 0.221 30.546 30.300 0.042 0.000 0.910 152 R HN 0.652 nan 8.270 nan 0.000 0.455 153 G N 2.203 111.031 108.800 0.047 0.000 2.537 153 G HA2 0.255 4.216 3.960 0.000 0.000 0.273 153 G HA3 0.255 4.216 3.960 0.000 0.000 0.273 153 G C -2.462 172.465 174.900 0.044 0.000 1.189 153 G CA -1.199 43.925 45.100 0.040 0.000 0.881 153 G HN -0.079 nan 8.290 nan 0.000 0.535 154 P HA 0.162 nan 4.420 nan 0.000 0.267 154 P C -0.467 176.859 177.300 0.044 0.000 1.209 154 P CA -0.078 63.046 63.100 0.039 0.000 0.763 154 P CB 1.203 32.922 31.700 0.032 0.000 0.816 155 V N 5.083 125.026 119.914 0.048 0.000 2.417 155 V HA 0.445 4.565 4.120 0.000 0.000 0.291 155 V C 0.394 176.515 176.094 0.044 0.000 1.024 155 V CA -0.269 62.062 62.300 0.052 0.000 0.861 155 V CB 1.510 33.367 31.823 0.057 0.000 0.985 155 V HN 0.521 nan 8.190 nan 0.000 0.436 156 K N 2.894 123.321 120.400 0.045 0.000 2.501 156 K HA 0.772 5.093 4.320 0.000 0.000 0.252 156 K C -0.184 176.446 176.600 0.050 0.000 0.934 156 K CA 0.227 56.539 56.287 0.041 0.000 0.797 156 K CB 2.300 34.822 32.500 0.037 0.000 1.270 156 K HN 0.993 nan 8.250 nan 0.000 0.431 157 G N 2.085 110.917 108.800 0.054 0.000 2.334 157 G HA2 -0.143 3.817 3.960 0.000 0.000 0.249 157 G HA3 -0.143 3.817 3.960 0.000 0.000 0.249 157 G C -0.979 173.983 174.900 0.104 0.000 1.327 157 G CA -0.131 45.020 45.100 0.085 0.000 0.979 157 G HN 0.544 nan 8.290 nan 0.000 0.471 158 Y N 1.182 121.486 120.300 0.007 0.000 2.177 158 Y HA 0.520 5.070 4.550 0.000 0.000 0.291 158 Y C 1.140 177.038 175.900 -0.004 0.000 1.117 158 Y CA 2.189 60.289 58.100 0.000 0.000 1.114 158 Y CB 0.187 38.647 38.460 -0.001 0.000 1.017 158 Y HN 0.557 nan 8.280 nan 0.000 0.505 159 K N 0.563 120.869 120.400 -0.156 0.000 2.513 159 K HA 0.465 4.785 4.320 0.000 0.000 0.251 159 K C -2.435 174.124 176.600 -0.067 0.000 0.939 159 K CA -0.850 55.297 56.287 -0.234 0.000 0.793 159 K CB 1.589 33.922 32.500 -0.278 0.000 1.241 159 K HN 0.140 nan 8.250 nan 0.000 0.431 160 L N 2.899 124.079 121.223 -0.072 0.000 2.362 160 L HA 0.523 4.863 4.340 0.000 0.000 0.275 160 L C -1.271 175.577 176.870 -0.037 0.000 0.998 160 L CA -0.027 54.796 54.840 -0.028 0.000 0.820 160 L CB 1.808 43.864 42.059 -0.005 0.000 1.270 160 L HN 0.770 nan 8.230 nan 0.000 0.415 161 E N 4.086 124.271 120.200 -0.024 0.000 2.199 161 E HA 0.474 4.824 4.350 0.000 0.000 0.265 161 E C -1.759 174.833 176.600 -0.014 0.000 0.882 161 E CA -0.630 55.755 56.400 -0.024 0.000 0.759 161 E CB 1.276 30.959 29.700 -0.029 0.000 1.148 161 E HN 0.757 nan 8.360 nan 0.000 0.412 162 C N 5.471 124.772 119.300 0.002 0.000 2.335 162 C HA 0.532 4.992 4.460 0.000 0.000 0.318 162 C C -0.226 174.767 174.990 0.005 0.000 1.150 162 C CA -1.044 57.977 59.018 0.005 0.000 1.466 162 C CB -0.878 26.879 27.740 0.029 0.000 2.024 162 C HN 0.679 nan 8.230 nan 0.000 0.429 166 G N 0.320 109.110 108.800 -0.017 0.000 2.340 166 G HA2 0.508 4.468 3.960 0.000 0.000 0.282 166 G HA3 0.508 4.468 3.960 0.000 0.000 0.282 166 G C 0.600 175.493 174.900 -0.011 0.000 1.312 166 G CA 0.378 45.469 45.100 -0.015 0.000 0.942 166 G HN 1.963 nan 8.290 nan 0.000 0.495 167 S N -0.669 115.026 115.700 -0.009 0.000 2.556 167 S HA 0.498 4.969 4.470 0.000 0.000 0.216 167 S C 1.388 175.986 174.600 -0.003 0.000 0.970 167 S CA 1.105 59.301 58.200 -0.006 0.000 0.912 167 S CB 0.268 63.465 63.200 -0.005 0.000 0.790 167 S HN 1.729 nan 8.310 nan 0.000 0.504 168 G N 2.086 110.885 108.800 -0.002 0.000 2.504 168 G HA2 0.489 4.449 3.960 0.000 0.000 0.257 168 G HA3 0.489 4.449 3.960 0.000 0.000 0.257 168 G C -0.388 174.515 174.900 0.005 0.000 1.451 168 G CA -0.580 44.522 45.100 0.004 0.000 1.059 168 G HN 0.609 nan 8.290 nan 0.000 0.550 169 N N -1.762 116.946 118.700 0.013 0.000 2.484 169 N HA 0.388 5.128 4.740 0.000 0.000 0.269 169 N C -1.835 173.688 175.510 0.023 0.000 1.237 169 N CA -0.629 52.429 53.050 0.013 0.000 0.838 169 N CB 1.967 40.461 38.487 0.012 0.000 1.593 169 N HN 0.364 nan 8.380 nan 0.000 0.485 170 I N 1.243 121.825 120.570 0.019 0.000 2.436 170 I HA 0.479 4.650 4.170 0.000 0.000 0.289 170 I C -0.584 175.550 176.117 0.028 0.000 1.010 170 I CA -0.887 60.430 61.300 0.028 0.000 1.098 170 I CB 2.160 40.172 38.000 0.019 0.000 1.266 170 I HN 0.535 nan 8.210 nan 0.000 0.434 171 I N 5.497 126.091 120.570 0.040 0.000 2.465 171 I HA 0.734 4.904 4.170 0.000 0.000 0.291 171 I C -0.695 175.453 176.117 0.051 0.000 1.014 171 I CA -0.369 60.954 61.300 0.039 0.000 1.093 171 I CB 1.561 39.582 38.000 0.035 0.000 1.267 171 I HN 0.675 nan 8.210 nan 0.000 0.431 172 A N 7.039 129.889 122.820 0.050 0.000 2.293 172 A HA 0.459 4.780 4.320 0.000 0.000 0.312 172 A C 0.221 177.837 177.584 0.054 0.000 1.309 172 A CA -0.630 51.441 52.037 0.057 0.000 0.839 172 A CB 0.666 19.702 19.000 0.060 0.000 1.155 172 A HN 0.860 nan 8.150 nan 0.000 0.501 173 K N 0.700 121.132 120.400 0.053 0.000 2.400 173 K HA 0.034 4.354 4.320 0.000 0.000 0.194 173 K C -0.466 176.164 176.600 0.050 0.000 1.033 173 K CA 0.571 56.887 56.287 0.049 0.000 1.021 173 K CB 0.396 32.922 32.500 0.044 0.000 0.808 173 K HN 0.656 nan 8.250 nan 0.000 0.505 174 D N 0.956 121.387 120.400 0.052 0.000 2.474 174 D HA 0.100 4.740 4.640 0.000 0.000 0.234 174 D C -1.127 175.202 176.300 0.049 0.000 1.323 174 D CA -0.354 53.676 54.000 0.049 0.000 0.915 174 D CB 0.151 40.977 40.800 0.043 0.000 1.487 174 D HN 0.123 nan 8.370 nan 0.000 0.524 175 I N -1.081 119.519 120.570 0.051 0.000 2.648 175 I HA 0.697 4.867 4.170 0.000 0.000 0.304 175 I C -0.953 175.187 176.117 0.039 0.000 1.009 175 I CA -0.676 60.652 61.300 0.046 0.000 1.114 175 I CB 2.353 40.382 38.000 0.049 0.000 1.293 175 I HN 0.099 nan 8.210 nan 0.000 0.449 176 Q N 5.781 125.599 119.800 0.030 0.000 2.650 176 Q HA 0.569 4.909 4.340 0.000 0.000 0.239 176 Q C -2.262 173.747 176.000 0.014 0.000 0.893 176 Q CA -0.454 55.362 55.803 0.023 0.000 0.755 176 Q CB 1.789 30.543 28.738 0.026 0.000 1.349 176 Q HN 0.826 nan 8.270 nan 0.000 0.461 177 L N 1.803 123.024 121.223 -0.003 0.000 2.393 177 L HA 0.471 4.811 4.340 0.000 0.000 0.260 177 L C 0.230 177.068 176.870 -0.054 0.000 1.002 177 L CA -0.839 53.984 54.840 -0.029 0.000 0.818 177 L CB 1.946 43.976 42.059 -0.048 0.000 1.369 177 L HN 0.499 nan 8.230 nan 0.000 0.412 178 D N -0.090 120.259 120.400 -0.086 0.000 2.162 178 D HA 0.020 4.660 4.640 0.000 0.000 0.203 178 D C -0.058 176.124 176.300 -0.197 0.000 0.967 178 D CA 1.307 55.239 54.000 -0.113 0.000 0.840 178 D CB 0.271 41.027 40.800 -0.074 0.000 0.972 178 D HN 0.415 nan 8.370 nan 0.000 0.482 179 N N 0.298 118.822 118.700 -0.294 0.000 2.249 179 N HA 0.372 5.112 4.740 0.000 0.000 0.296 179 N C -1.418 173.964 175.510 -0.214 0.000 1.051 179 N CA -0.537 52.343 53.050 -0.283 0.000 0.815 179 N CB 2.973 41.219 38.487 -0.401 0.000 1.487 179 N HN -0.038 nan 8.380 nan 0.000 0.475 180 L N 0.958 122.070 121.223 -0.186 0.000 2.385 180 L HA 0.554 4.894 4.340 0.000 0.000 0.273 180 L C -0.749 176.008 176.870 -0.188 0.000 0.990 180 L CA -0.275 54.479 54.840 -0.144 0.000 0.821 180 L CB 1.933 43.938 42.059 -0.091 0.000 1.279 180 L HN 0.513 nan 8.230 nan 0.000 0.412 181 S N 4.374 120.004 115.700 -0.118 0.000 2.605 181 S HA 0.721 5.191 4.470 0.000 0.000 0.308 181 S C -1.263 173.328 174.600 -0.016 0.000 1.113 181 S CA -0.416 57.720 58.200 -0.106 0.000 1.049 181 S CB 0.544 63.691 63.200 -0.089 0.000 1.001 181 S HN 0.758 nan 8.310 nan 0.000 0.480 182 C N 3.782 123.111 119.300 0.049 0.000 2.369 182 C HA 0.805 5.265 4.460 0.000 0.000 0.322 182 C C -0.100 174.948 174.990 0.096 0.000 1.258 182 C CA -0.658 58.433 59.018 0.123 0.000 1.487 182 C CB 0.797 28.703 27.740 0.276 0.000 2.165 182 C HN 0.847 nan 8.230 nan 0.000 0.483 183 S N 2.681 118.410 115.700 0.049 0.000 2.605 183 S HA 0.678 5.148 4.470 0.000 0.000 0.308 183 S C -1.017 173.594 174.600 0.018 0.000 1.113 183 S CA -0.429 57.789 58.200 0.030 0.000 1.049 183 S CB 1.372 64.577 63.200 0.009 0.000 1.001 183 S HN 0.615 nan 8.310 nan 0.000 0.480 184 L N 3.643 124.875 121.223 0.016 0.000 2.349 184 L HA 0.869 5.209 4.340 0.000 0.000 0.278 184 L C -0.461 176.408 176.870 -0.002 0.000 0.996 184 L CA -0.475 54.367 54.840 0.003 0.000 0.825 184 L CB 0.943 43.002 42.059 0.000 0.000 1.243 184 L HN 0.722 nan 8.230 nan 0.000 0.412 185 A N 3.597 126.412 122.820 -0.007 0.000 2.317 185 A HA 0.877 5.197 4.320 0.000 0.000 0.327 185 A C 0.327 177.905 177.584 -0.011 0.000 1.178 185 A CA 0.421 52.452 52.037 -0.009 0.000 0.817 185 A CB 1.110 20.104 19.000 -0.011 0.000 1.189 185 A HN 1.233 nan 8.150 nan 0.000 0.489 186 S N 0.166 115.859 115.700 -0.010 0.000 3.795 186 S HA -0.212 4.258 4.470 0.000 0.000 0.634 186 S C 1.142 175.736 174.600 -0.010 0.000 2.115 186 S CA 1.277 59.471 58.200 -0.010 0.000 2.496 186 S CB -1.617 61.576 63.200 -0.011 0.000 0.325 186 S HN 2.388 nan 8.310 nan 0.000 1.601 187 S N 0.802 116.497 115.700 -0.009 0.000 2.540 187 S HA 0.498 4.968 4.470 0.000 0.000 0.218 187 S C 1.072 175.667 174.600 -0.009 0.000 0.977 187 S CA 0.697 58.892 58.200 -0.009 0.000 0.918 187 S CB 0.150 63.346 63.200 -0.007 0.000 0.806 187 S HN 1.316 nan 8.310 nan 0.000 0.496 188 G N 0.954 109.749 108.800 -0.010 0.000 2.514 188 G HA2 0.483 4.443 3.960 0.000 0.000 0.245 188 G HA3 0.483 4.443 3.960 0.000 0.000 0.245 188 G C -0.650 174.242 174.900 -0.014 0.000 1.488 188 G CA -0.572 44.523 45.100 -0.009 0.000 1.063 188 G HN 0.479 nan 8.290 nan 0.000 0.557 189 E N -1.424 118.768 120.200 -0.013 0.000 2.321 189 E HA 0.440 4.790 4.350 0.000 0.000 0.281 189 E C -1.496 175.093 176.600 -0.019 0.000 0.910 189 E CA -0.573 55.815 56.400 -0.021 0.000 0.770 189 E CB 1.745 31.433 29.700 -0.020 0.000 1.225 189 E HN 0.311 nan 8.360 nan 0.000 0.417 190 I N 3.289 123.840 120.570 -0.033 0.000 2.406 190 I HA 0.358 4.528 4.170 0.000 0.000 0.290 190 I C -0.440 175.644 176.117 -0.055 0.000 0.999 190 I CA -0.608 60.676 61.300 -0.027 0.000 1.124 190 I CB 1.939 39.932 38.000 -0.011 0.000 1.289 190 I HN 0.505 nan 8.210 nan 0.000 0.441 191 E N 6.473 126.654 120.200 -0.031 0.000 2.234 191 E HA 0.654 5.004 4.350 0.000 0.000 0.266 191 E C -1.570 175.028 176.600 -0.004 0.000 0.877 191 E CA -0.746 55.632 56.400 -0.037 0.000 0.758 191 E CB 2.244 31.933 29.700 -0.019 0.000 1.170 191 E HN 0.450 nan 8.360 nan 0.000 0.415 192 V N 2.168 122.078 119.914 -0.007 0.000 2.709 192 V HA 0.694 4.814 4.120 0.000 0.000 0.308 192 V C -0.670 175.462 176.094 0.063 0.000 1.062 192 V CA -0.724 61.604 62.300 0.046 0.000 0.901 192 V CB 1.451 33.334 31.823 0.100 0.000 1.003 192 V HN 0.656 nan 8.190 nan 0.000 0.425 193 I N 4.202 124.817 120.570 0.074 0.000 2.499 193 I HA 0.923 5.093 4.170 0.000 0.000 0.288 193 I C 0.607 176.773 176.117 0.082 0.000 1.048 193 I CA 0.139 61.489 61.300 0.083 0.000 1.062 193 I CB 1.776 39.817 38.000 0.068 0.000 1.238 193 I HN 1.229 nan 8.210 nan 0.000 0.426 194 G N 3.991 112.847 108.800 0.093 0.000 2.366 194 G HA2 0.234 4.194 3.960 0.000 0.000 0.190 194 G HA3 0.234 4.194 3.960 0.000 0.000 0.190 194 G C -0.871 174.072 174.900 0.072 0.000 1.299 194 G CA 0.005 45.151 45.100 0.075 0.000 1.056 194 G HN 0.694 nan 8.290 nan 0.000 0.468 195 T N -1.951 112.631 114.554 0.046 0.000 2.916 195 T HA 0.855 5.205 4.350 0.000 0.000 0.298 195 T C -0.523 174.181 174.700 0.007 0.000 1.031 195 T CA 0.085 62.196 62.100 0.019 0.000 0.993 195 T CB 1.423 70.297 68.868 0.009 0.000 1.045 195 T HN 2.233 nan 8.240 nan 0.000 0.454 196 V N 0.226 120.131 119.914 -0.015 0.000 2.971 196 V HA 0.628 4.748 4.120 0.000 0.000 0.309 196 V C 0.322 176.381 176.094 -0.058 0.000 1.130 196 V CA -0.736 61.543 62.300 -0.035 0.000 0.964 196 V CB 1.881 33.682 31.823 -0.037 0.000 1.029 196 V HN 0.911 nan 8.190 nan 0.000 0.427 197 D N 2.153 122.514 120.400 -0.066 0.000 2.106 197 D HA 0.111 4.751 4.640 0.000 0.000 0.203 197 D C 0.815 177.064 176.300 -0.085 0.000 0.977 197 D CA 1.256 55.217 54.000 -0.066 0.000 0.844 197 D CB 0.373 41.142 40.800 -0.052 0.000 1.002 197 D HN 0.683 nan 8.370 nan 0.000 0.461 198 R N -0.274 120.159 120.500 -0.112 0.000 2.480 198 R HA 0.752 5.093 4.340 0.000 0.000 0.306 198 R C -1.181 175.000 176.300 -0.199 0.000 0.958 198 R CA -0.763 55.254 56.100 -0.138 0.000 0.861 198 R CB 2.322 32.548 30.300 -0.124 0.000 1.171 198 R HN 0.057 nan 8.270 nan 0.000 0.445 199 A N 1.339 123.998 122.820 -0.267 0.000 2.386 199 A HA 0.624 4.944 4.320 0.000 0.000 0.311 199 A C -0.920 176.324 177.584 -0.566 0.000 1.068 199 A CA -0.626 51.114 52.037 -0.496 0.000 0.743 199 A CB 2.096 20.689 19.000 -0.678 0.000 1.258 199 A HN 0.500 nan 8.150 nan 0.000 0.429 200 S N 1.236 116.551 115.700 -0.641 0.000 2.707 200 S HA 0.728 5.198 4.470 0.000 0.000 0.303 200 S C -1.724 172.608 174.600 -0.447 0.000 1.132 200 S CA -0.348 57.586 58.200 -0.443 0.000 1.046 200 S CB -0.059 63.005 63.200 -0.228 0.000 1.004 200 S HN 0.432 nan 8.310 nan 0.000 0.483 201 F N 4.268 124.200 119.950 -0.030 0.000 2.449 201 F HA 0.542 5.069 4.527 0.000 0.000 0.342 201 F C 0.483 176.264 175.800 -0.032 0.000 1.127 201 F CA -1.146 56.836 58.000 -0.029 0.000 0.975 201 F CB 1.495 40.478 39.000 -0.027 0.000 1.146 201 F HN 0.463 nan 8.300 nan 0.000 0.444 202 N N 2.781 121.570 118.700 0.148 0.000 2.346 202 N HA 0.566 5.306 4.740 0.000 0.000 0.289 202 N C -1.561 173.976 175.510 0.045 0.000 1.027 202 N CA -0.422 52.668 53.050 0.067 0.000 0.864 202 N CB 3.086 41.592 38.487 0.032 0.000 1.370 202 N HN 0.212 nan 8.380 nan 0.000 0.481 203 V N 0.905 120.832 119.914 0.023 0.000 2.531 203 V HA 0.669 4.789 4.120 0.000 0.000 0.301 203 V C -0.365 175.728 176.094 -0.001 0.000 1.034 203 V CA -0.821 61.482 62.300 0.005 0.000 0.865 203 V CB 1.532 33.350 31.823 -0.007 0.000 0.995 203 V HN 0.804 nan 8.190 nan 0.000 0.424 204 A N 3.709 126.527 122.820 -0.003 0.000 2.536 204 A HA 0.941 5.261 4.320 0.000 0.000 0.329 204 A C 0.350 177.930 177.584 -0.008 0.000 1.321 204 A CA 0.264 52.298 52.037 -0.006 0.000 0.804 204 A CB 0.492 19.488 19.000 -0.006 0.000 1.126 204 A HN 1.769 nan 8.150 nan 0.000 0.480 205 G N 0.239 109.034 108.800 -0.008 0.000 2.302 205 G HA2 0.313 4.273 3.960 0.000 0.000 0.276 205 G HA3 0.313 4.273 3.960 0.000 0.000 0.276 205 G C 0.602 175.497 174.900 -0.009 0.000 1.316 205 G CA 0.308 45.403 45.100 -0.008 0.000 0.988 205 G HN 1.478 nan 8.290 nan 0.000 0.479 206 S N -0.405 115.290 115.700 -0.008 0.000 2.575 206 S HA 0.482 4.952 4.470 0.000 0.000 0.215 206 S C 1.431 176.026 174.600 -0.009 0.000 0.966 206 S CA 1.088 59.284 58.200 -0.007 0.000 0.911 206 S CB 0.114 63.311 63.200 -0.005 0.000 0.780 206 S HN 1.796 nan 8.310 nan 0.000 0.514 207 G N 0.762 109.555 108.800 -0.012 0.000 2.570 207 G HA2 0.456 4.416 3.960 0.000 0.000 0.276 207 G HA3 0.456 4.416 3.960 0.000 0.000 0.276 207 G C -0.701 174.185 174.900 -0.023 0.000 1.346 207 G CA -0.597 44.493 45.100 -0.016 0.000 1.034 207 G HN 0.471 nan 8.290 nan 0.000 0.512 208 E N -1.460 118.720 120.200 -0.033 0.000 2.308 208 E HA 0.445 4.795 4.350 0.000 0.000 0.275 208 E C -1.161 175.391 176.600 -0.080 0.000 0.890 208 E CA -0.653 55.715 56.400 -0.052 0.000 0.754 208 E CB 1.813 31.485 29.700 -0.046 0.000 1.207 208 E HN 0.308 nan 8.360 nan 0.000 0.426 209 I N 3.915 124.410 120.570 -0.126 0.000 2.339 209 I HA 0.307 4.478 4.170 0.000 0.000 0.290 209 I C -0.354 175.595 176.117 -0.280 0.000 0.994 209 I CA -0.700 60.477 61.300 -0.205 0.000 1.191 209 I CB 1.484 39.323 38.000 -0.268 0.000 1.343 209 I HN 0.275 nan 8.210 nan 0.000 0.458 210 K N 5.847 126.098 120.400 -0.249 0.000 2.347 210 K HA 0.585 4.905 4.320 0.000 0.000 0.262 210 K C 0.056 176.503 176.600 -0.255 0.000 1.052 210 K CA -0.197 55.940 56.287 -0.250 0.000 0.946 210 K CB 1.608 34.026 32.500 -0.137 0.000 1.220 210 K HN 0.745 nan 8.250 nan 0.000 0.450 211 A N 3.139 125.762 122.820 -0.328 0.000 2.592 211 A HA 0.179 4.499 4.320 0.000 0.000 0.290 211 A C 0.421 178.040 177.584 0.060 0.000 0.998 211 A CA -0.327 51.582 52.037 -0.213 0.000 0.983 211 A CB -0.053 18.578 19.000 -0.615 0.000 1.240 211 A HN 0.584 nan 8.150 nan 0.000 0.535 212 F N 0.624 120.587 119.950 0.021 0.000 2.269 212 F HA -0.065 4.462 4.527 0.000 0.000 0.301 212 F C 1.238 177.108 175.800 0.117 0.000 1.082 212 F CA 1.564 59.602 58.000 0.064 0.000 1.360 212 F CB -0.106 38.888 39.000 -0.009 0.000 1.041 212 F HN 0.290 nan 8.300 nan 0.000 0.512 213 D N -1.660 118.916 120.400 0.293 0.000 2.388 213 D HA 0.075 4.715 4.640 0.000 0.000 0.221 213 D C -0.430 176.008 176.300 0.231 0.000 1.133 213 D CA 0.163 54.303 54.000 0.233 0.000 0.831 213 D CB 0.144 41.032 40.800 0.146 0.000 0.962 213 D HN 0.058 nan 8.370 nan 0.000 0.502 214 C N 1.713 121.172 119.300 0.264 0.000 2.294 214 C HA 0.348 4.808 4.460 0.000 0.000 0.319 214 C C -0.108 175.000 174.990 0.197 0.000 1.164 214 C CA -0.774 58.371 59.018 0.210 0.000 1.497 214 C CB -0.665 27.199 27.740 0.206 0.000 2.061 214 C HN 0.229 nan 8.230 nan 0.000 0.438 215 Q N 4.304 124.148 119.800 0.072 0.000 2.307 215 Q HA 0.519 4.859 4.340 0.000 0.000 0.261 215 Q C -0.063 175.817 176.000 -0.201 0.000 1.051 215 Q CA 0.030 55.649 55.803 -0.306 0.000 0.911 215 Q CB 0.770 29.303 28.738 -0.343 0.000 1.227 215 Q HN 0.916 nan 8.270 nan 0.000 0.418 216 A N 4.403 127.106 122.820 -0.194 0.000 2.312 216 A HA 0.331 4.651 4.320 0.000 0.000 0.328 216 A C 0.483 177.983 177.584 -0.139 0.000 1.158 216 A CA -0.671 51.303 52.037 -0.104 0.000 0.821 216 A CB 1.318 20.304 19.000 -0.024 0.000 1.170 216 A HN 1.046 nan 8.150 nan 0.000 0.490 217 R N 0.611 121.052 120.500 -0.099 0.000 2.055 217 R HA 0.050 4.390 4.340 0.000 0.000 0.226 217 R C -0.212 176.055 176.300 -0.055 0.000 1.135 217 R CA 1.169 57.224 56.100 -0.076 0.000 0.959 217 R CB -0.048 30.217 30.300 -0.058 0.000 0.854 217 R HN 0.675 nan 8.270 nan 0.000 0.431 218 K N 0.065 120.429 120.400 -0.060 0.000 2.324 218 K HA 0.546 4.866 4.320 0.000 0.000 0.253 218 K C -1.585 174.967 176.600 -0.080 0.000 0.932 218 K CA -0.656 55.597 56.287 -0.057 0.000 0.799 218 K CB 2.306 34.772 32.500 -0.057 0.000 1.154 218 K HN 0.191 nan 8.250 nan 0.000 0.425 219 A N 2.233 125.014 122.820 -0.064 0.000 2.422 219 A HA 0.415 4.736 4.320 0.000 0.000 0.302 219 A C -1.339 176.201 177.584 -0.073 0.000 1.041 219 A CA -0.658 51.324 52.037 -0.090 0.000 0.708 219 A CB 1.501 20.506 19.000 0.007 0.000 1.257 219 A HN 0.802 nan 8.150 nan 0.000 0.414 220 E N 1.031 121.165 120.200 -0.110 0.000 2.171 220 E HA 0.581 4.932 4.350 0.000 0.000 0.271 220 E C -1.474 175.110 176.600 -0.026 0.000 0.916 220 E CA -0.475 55.884 56.400 -0.068 0.000 0.774 220 E CB 1.364 31.015 29.700 -0.081 0.000 1.128 220 E HN 0.690 nan 8.360 nan 0.000 0.403 221 C N 4.160 123.471 119.300 0.017 0.000 2.396 221 C HA 0.560 5.021 4.460 0.000 0.000 0.321 221 C C -0.762 174.242 174.990 0.023 0.000 1.233 221 C CA -0.965 58.094 59.018 0.068 0.000 1.440 221 C CB 0.613 28.404 27.740 0.085 0.000 2.110 221 C HN 0.675 nan 8.230 nan 0.000 0.473 222 N N 2.910 121.627 118.700 0.029 0.000 2.410 222 N HA 0.585 5.325 4.740 0.000 0.000 0.287 222 N C -1.419 174.095 175.510 0.006 0.000 1.044 222 N CA -0.231 52.824 53.050 0.007 0.000 0.881 222 N CB 1.893 40.381 38.487 0.002 0.000 1.405 222 N HN 0.578 nan 8.380 nan 0.000 0.490 223 I N 1.272 121.837 120.570 -0.007 0.000 2.418 223 I HA 0.493 4.663 4.170 0.000 0.000 0.287 223 I C -0.055 176.055 176.117 -0.012 0.000 1.008 223 I CA -0.925 60.368 61.300 -0.012 0.000 1.104 223 I CB 1.865 39.851 38.000 -0.024 0.000 1.264 223 I HN 0.373 nan 8.210 nan 0.000 0.438 224 A N 4.774 127.588 122.820 -0.009 0.000 2.288 224 A HA 0.773 5.093 4.320 0.000 0.000 0.320 224 A C 0.280 177.858 177.584 -0.010 0.000 1.217 224 A CA 0.365 52.396 52.037 -0.009 0.000 0.840 224 A CB 1.254 20.249 19.000 -0.008 0.000 1.179 224 A HN 0.990 nan 8.150 nan 0.000 0.504 225 S N 1.604 117.298 115.700 -0.009 0.000 3.917 225 S HA -0.231 4.239 4.470 0.000 0.000 0.630 225 S C 0.989 175.584 174.600 -0.009 0.000 2.135 225 S CA 1.686 59.882 58.200 -0.008 0.000 3.637 225 S CB -1.747 61.449 63.200 -0.007 0.000 0.256 225 S HN 2.365 nan 8.310 nan 0.000 0.925 226 S N 1.614 117.309 115.700 -0.008 0.000 2.568 226 S HA 0.576 5.046 4.470 0.000 0.000 0.232 226 S C 1.044 175.639 174.600 -0.008 0.000 0.975 226 S CA 0.627 58.823 58.200 -0.006 0.000 0.949 226 S CB 0.025 63.223 63.200 -0.002 0.000 0.829 226 S HN 1.534 nan 8.310 nan 0.000 0.479 227 G N 0.786 109.578 108.800 -0.013 0.000 2.611 227 G HA2 0.472 4.432 3.960 0.000 0.000 0.273 227 G HA3 0.472 4.432 3.960 0.000 0.000 0.273 227 G C -0.726 174.158 174.900 -0.027 0.000 1.305 227 G CA -0.552 44.538 45.100 -0.017 0.000 1.010 227 G HN 0.471 nan 8.290 nan 0.000 0.509 228 E N -1.393 118.787 120.200 -0.032 0.000 2.314 228 E HA 0.539 4.889 4.350 0.000 0.000 0.272 228 E C -1.193 175.358 176.600 -0.082 0.000 0.884 228 E CA -0.648 55.724 56.400 -0.048 0.000 0.753 228 E CB 1.843 31.559 29.700 0.027 0.000 1.213 228 E HN 0.328 nan 8.360 nan 0.000 0.432 229 I N 2.206 122.700 120.570 -0.127 0.000 2.498 229 I HA 0.308 4.478 4.170 0.000 0.000 0.290 229 I C -0.778 175.223 176.117 -0.194 0.000 1.032 229 I CA -0.724 60.479 61.300 -0.162 0.000 1.073 229 I CB 2.307 40.243 38.000 -0.106 0.000 1.251 229 I HN 0.331 nan 8.210 nan 0.000 0.426 230 S N 4.868 120.363 115.700 -0.342 0.000 2.530 230 S HA 0.587 5.057 4.470 0.000 0.000 0.322 230 S C -0.710 173.593 174.600 -0.494 0.000 1.085 230 S CA -0.560 57.239 58.200 -0.668 0.000 1.096 230 S CB 1.898 64.237 63.200 -1.435 0.000 0.988 230 S HN 0.394 nan 8.310 nan 0.000 0.466 231 V N 4.524 124.404 119.914 -0.057 0.000 2.823 231 V HA 0.690 4.810 4.120 0.000 0.000 0.312 231 V C -2.088 174.327 176.094 0.534 0.000 1.072 231 V CA -0.691 61.740 62.300 0.219 0.000 0.937 231 V CB 2.094 34.074 31.823 0.262 0.000 1.013 231 V HN 0.821 nan 8.190 nan 0.000 0.430 232 Y N 5.570 126.066 120.300 0.327 0.000 2.363 232 Y HA 0.836 5.387 4.550 0.000 0.000 0.325 232 Y C -0.281 175.751 175.900 0.221 0.000 0.984 232 Y CA -1.063 57.207 58.100 0.283 0.000 1.248 232 Y CB 1.128 39.731 38.460 0.239 0.000 1.116 232 Y HN 0.899 nan 8.280 nan 0.000 0.470 233 A N 3.559 126.575 122.820 0.326 0.000 2.371 233 A HA 0.572 4.892 4.320 0.000 0.000 0.311 233 A C 0.574 178.214 177.584 0.094 0.000 1.068 233 A CA -0.012 52.085 52.037 0.099 0.000 0.744 233 A CB 0.988 20.056 19.000 0.113 0.000 1.239 233 A HN 0.796 nan 8.150 nan 0.000 0.435 234 T N -1.029 113.509 114.554 -0.027 0.000 3.039 234 T HA 0.047 4.398 4.350 0.000 0.000 0.250 234 T C 1.414 176.138 174.700 0.040 0.000 1.052 234 T CA 1.171 63.281 62.100 0.016 0.000 1.125 234 T CB 0.018 68.852 68.868 -0.057 0.000 0.908 234 T HN 0.609 nan 8.240 nan 0.000 0.473 235 Q N -0.473 119.336 119.800 0.014 0.000 2.499 235 Q HA 0.334 4.674 4.340 0.000 0.000 0.213 235 Q C -0.394 175.615 176.000 0.014 0.000 0.929 235 Q CA 0.206 56.018 55.803 0.015 0.000 0.904 235 Q CB 0.833 29.570 28.738 -0.003 0.000 1.052 235 Q HN 0.336 nan 8.270 nan 0.000 0.589 236 I N 2.168 122.738 120.570 -0.001 0.000 2.533 236 I HA 0.354 4.525 4.170 0.000 0.000 0.290 236 I C -1.292 174.810 176.117 -0.024 0.000 1.056 236 I CA -0.820 60.471 61.300 -0.015 0.000 1.057 236 I CB 1.863 39.848 38.000 -0.025 0.000 1.240 236 I HN 0.178 nan 8.210 nan 0.000 0.423 237 L N 6.124 127.318 121.223 -0.049 0.000 2.409 237 L HA 0.577 4.917 4.340 0.000 0.000 0.272 237 L C -1.126 175.684 176.870 -0.100 0.000 0.980 237 L CA -0.026 54.766 54.840 -0.080 0.000 0.826 237 L CB 1.677 43.646 42.059 -0.150 0.000 1.268 237 L HN 0.421 nan 8.230 nan 0.000 0.407 238 D N 4.417 124.771 120.400 -0.076 0.000 2.414 238 D HA 0.660 5.300 4.640 0.000 0.000 0.232 238 D C -1.183 175.079 176.300 -0.064 0.000 1.070 238 D CA -0.031 53.928 54.000 -0.068 0.000 0.839 238 D CB 1.832 42.600 40.800 -0.053 0.000 1.079 238 D HN 0.729 nan 8.370 nan 0.000 0.521 239 A N 4.256 127.029 122.820 -0.077 0.000 2.291 239 A HA 0.570 4.891 4.320 0.000 0.000 0.311 239 A C -0.632 176.923 177.584 -0.048 0.000 1.224 239 A CA -0.813 51.182 52.037 -0.069 0.000 0.821 239 A CB 0.661 19.592 19.000 -0.116 0.000 1.172 239 A HN 0.517 nan 8.150 nan 0.000 0.494 240 N N 2.314 120.994 118.700 -0.032 0.000 2.352 240 N HA 0.564 5.304 4.740 0.000 0.000 0.291 240 N C -1.496 174.001 175.510 -0.022 0.000 1.040 240 N CA -0.167 52.868 53.050 -0.025 0.000 0.864 240 N CB 2.125 40.600 38.487 -0.021 0.000 1.440 240 N HN 0.551 nan 8.380 nan 0.000 0.483 241 I N 1.299 121.857 120.570 -0.021 0.000 2.499 241 I HA 0.337 4.507 4.170 0.000 0.000 0.288 241 I C -0.615 175.493 176.117 -0.015 0.000 1.048 241 I CA -0.964 60.324 61.300 -0.020 0.000 1.062 241 I CB 2.484 40.469 38.000 -0.024 0.000 1.238 241 I HN 0.039 nan 8.210 nan 0.000 0.426 242 V N 5.552 125.458 119.914 -0.013 0.000 2.304 242 V HA 0.897 5.017 4.120 0.000 0.000 0.278 242 V C 0.452 176.540 176.094 -0.010 0.000 1.018 242 V CA -0.072 62.222 62.300 -0.010 0.000 0.814 242 V CB 0.436 32.253 31.823 -0.009 0.000 1.021 242 V HN 1.124 nan 8.190 nan 0.000 0.440 243 G N 3.994 112.789 108.800 -0.009 0.000 2.270 243 G HA2 0.034 3.994 3.960 0.000 0.000 0.268 243 G HA3 0.034 3.994 3.960 0.000 0.000 0.268 243 G C 0.356 175.252 174.900 -0.007 0.000 1.312 243 G CA 0.023 45.118 45.100 -0.007 0.000 1.050 243 G HN 0.988 nan 8.290 nan 0.000 0.474 244 S N -0.217 115.479 115.700 -0.006 0.000 2.556 244 S HA 0.507 4.977 4.470 0.000 0.000 0.216 244 S C 1.417 176.013 174.600 -0.007 0.000 0.970 244 S CA 1.036 59.235 58.200 -0.003 0.000 0.912 244 S CB 0.207 63.407 63.200 0.001 0.000 0.790 244 S HN 1.889 nan 8.310 nan 0.000 0.504 245 G N 0.938 109.730 108.800 -0.015 0.000 2.712 245 G HA2 0.422 4.382 3.960 0.000 0.000 0.258 245 G HA3 0.422 4.382 3.960 0.000 0.000 0.258 245 G C -0.553 174.319 174.900 -0.048 0.000 1.241 245 G CA -0.484 44.601 45.100 -0.026 0.000 0.923 245 G HN 0.500 nan 8.290 nan 0.000 0.548 246 E N -1.109 119.036 120.200 -0.092 0.000 2.292 246 E HA 0.412 4.762 4.350 0.000 0.000 0.272 246 E C -1.056 175.331 176.600 -0.355 0.000 0.881 246 E CA -0.527 55.755 56.400 -0.196 0.000 0.754 246 E CB 2.597 32.184 29.700 -0.189 0.000 1.201 246 E HN 0.283 nan 8.360 nan 0.000 0.425 247 I N 3.132 123.503 120.570 -0.333 0.000 2.378 247 I HA 0.253 4.423 4.170 0.000 0.000 0.291 247 I C -0.559 175.385 176.117 -0.288 0.000 0.992 247 I CA -0.739 60.394 61.300 -0.280 0.000 1.154 247 I CB 0.912 38.863 38.000 -0.081 0.000 1.315 247 I HN 0.353 nan 8.210 nan 0.000 0.448 248 H N 6.529 125.673 119.070 0.124 0.000 2.481 248 H HA 0.415 4.971 4.556 0.000 0.000 0.333 248 H C -1.247 174.323 175.328 0.404 0.000 1.066 248 H CA -0.582 55.608 56.048 0.237 0.000 1.209 248 H CB 1.500 31.393 29.762 0.218 0.000 1.445 248 H HN 0.543 nan 8.280 nan 0.000 0.488 249 Y N 0.613 121.135 120.300 0.370 0.000 2.512 249 Y HA 0.560 5.110 4.550 0.000 0.000 0.348 249 Y C -0.883 175.180 175.900 0.272 0.000 0.990 249 Y CA -1.268 57.047 58.100 0.359 0.000 1.033 249 Y CB 1.675 40.264 38.460 0.215 0.000 1.259 249 Y HN 0.568 nan 8.280 nan 0.000 0.461 250 K N 1.772 122.335 120.400 0.271 0.000 2.378 250 K HA 0.946 5.266 4.320 0.000 0.000 0.244 250 K C -0.170 176.573 176.600 0.238 0.000 1.039 250 K CA -0.818 55.458 56.287 -0.019 0.000 0.863 250 K CB 1.982 34.294 32.500 -0.314 0.000 1.326 250 K HN 1.645 nan 8.250 nan 0.000 0.460 251 G N 0.419 109.299 108.800 0.134 0.000 2.710 251 G HA2 -0.103 3.858 3.960 0.000 0.000 0.668 251 G HA3 -0.103 3.858 3.960 0.000 0.000 0.668 251 G C -1.412 173.620 174.900 0.221 0.000 1.320 251 G CA -0.356 44.935 45.100 0.318 0.000 0.860 251 G HN 0.678 nan 8.290 nan 0.000 0.538 252 D N 1.702 122.223 120.400 0.203 0.000 2.943 252 D HA 0.320 4.960 4.640 0.000 0.000 0.347 252 D C -1.842 174.554 176.300 0.160 0.000 1.305 252 D CA -0.552 53.548 54.000 0.167 0.000 0.870 252 D CB 1.155 42.017 40.800 0.104 0.000 1.081 252 D HN 0.397 nan 8.370 nan 0.000 0.492 253 P HA 0.187 nan 4.420 nan 0.000 0.276 253 P C -0.138 177.215 177.300 0.089 0.000 1.261 253 P CA -0.334 62.835 63.100 0.116 0.000 0.800 253 P CB 1.569 33.328 31.700 0.099 0.000 1.066 254 E N 0.319 120.544 120.200 0.041 0.000 2.180 254 E HA 0.283 4.633 4.350 0.000 0.000 0.283 254 E C -0.249 176.338 176.600 -0.021 0.000 1.061 254 E CA -0.319 56.093 56.400 0.019 0.000 0.861 254 E CB 0.344 30.051 29.700 0.011 0.000 1.056 254 E HN 0.360 nan 8.360 nan 0.000 0.407 255 I N 2.488 123.032 120.570 -0.044 0.000 2.359 255 I HA 0.140 4.310 4.170 0.000 0.000 0.294 255 I C -0.623 175.446 176.117 -0.079 0.000 0.987 255 I CA -0.299 60.926 61.300 -0.124 0.000 1.225 255 I CB 1.012 38.855 38.000 -0.261 0.000 1.366 255 I HN 0.344 nan 8.210 nan 0.000 0.466 256 S N 7.228 122.879 115.700 -0.081 0.000 2.429 256 S HA 0.417 4.887 4.470 0.000 0.000 0.302 256 S C -0.654 173.907 174.600 -0.065 0.000 1.115 256 S CA -0.736 57.431 58.200 -0.056 0.000 1.095 256 S CB 0.924 64.097 63.200 -0.044 0.000 0.987 256 S HN 0.470 nan 8.310 nan 0.000 0.474 257 K N 1.780 122.152 120.400 -0.046 0.000 2.182 257 K HA 0.601 4.922 4.320 0.000 0.000 0.262 257 K C -0.528 176.057 176.600 -0.026 0.000 0.957 257 K CA -0.512 55.751 56.287 -0.040 0.000 0.842 257 K CB 1.714 34.200 32.500 -0.023 0.000 1.099 257 K HN 0.464 nan 8.250 nan 0.000 0.438 258 S N 3.937 119.621 115.700 -0.026 0.000 2.720 258 S HA 0.561 5.031 4.470 0.000 0.000 0.278 258 S C -0.938 173.652 174.600 -0.016 0.000 1.172 258 S CA -0.646 57.544 58.200 -0.018 0.000 1.019 258 S CB 0.342 63.530 63.200 -0.019 0.000 1.049 258 S HN 0.557 nan 8.310 nan 0.000 0.483 262 S N -0.656 115.044 115.700 0.001 0.000 2.593 262 S HA 0.396 4.866 4.470 0.000 0.000 0.217 262 S C 1.356 175.958 174.600 0.004 0.000 0.966 262 S CA 0.750 58.953 58.200 0.004 0.000 0.914 262 S CB -0.060 63.143 63.200 0.005 0.000 0.776 262 S HN 1.380 nan 8.310 nan 0.000 0.523 263 G N 1.479 110.279 108.800 -0.000 0.000 2.712 263 G HA2 0.451 4.412 3.960 0.000 0.000 0.258 263 G HA3 0.451 4.412 3.960 0.000 0.000 0.258 263 G C -0.242 174.657 174.900 -0.000 0.000 1.241 263 G CA 0.145 45.242 45.100 -0.004 0.000 0.923 263 G HN 0.928 nan 8.290 nan 0.000 0.548 264 S N -1.761 113.934 115.700 -0.007 0.000 2.570 264 S HA 0.653 5.124 4.470 0.000 0.000 0.270 264 S C -1.022 173.575 174.600 -0.005 0.000 1.149 264 S CA -0.899 57.305 58.200 0.006 0.000 0.837 264 S CB 1.641 64.857 63.200 0.028 0.000 1.124 264 S HN 0.561 nan 8.310 nan 0.000 0.465 265 I N 2.621 123.212 120.570 0.034 0.000 2.433 265 I HA 0.507 4.677 4.170 0.000 0.000 0.292 265 I C -0.915 175.291 176.117 0.148 0.000 1.001 265 I CA -0.611 60.735 61.300 0.077 0.000 1.119 265 I CB 1.799 39.848 38.000 0.082 0.000 1.289 265 I HN 0.855 nan 8.210 nan 0.000 0.438 266 N N 5.667 124.493 118.700 0.210 0.000 2.264 266 N HA 0.324 5.064 4.740 0.000 0.000 0.288 266 N C -1.583 173.997 175.510 0.117 0.000 1.094 266 N CA -0.949 52.211 53.050 0.183 0.000 0.817 266 N CB 2.724 41.312 38.487 0.168 0.000 1.604 266 N HN 0.486 nan 8.380 nan 0.000 0.473 267 K N 1.280 121.610 120.400 -0.116 0.000 2.156 267 K HA 0.476 4.796 4.320 0.000 0.000 0.271 267 K C -0.497 175.942 176.600 -0.268 0.000 0.995 267 K CA -0.664 55.295 56.287 -0.546 0.000 0.890 267 K CB 1.109 33.212 32.500 -0.662 0.000 1.073 267 K HN 0.520 nan 8.250 nan 0.000 0.454 268 V N -0.709 119.039 119.914 -0.276 0.000 2.864 268 V HA 0.547 4.667 4.120 0.000 0.000 0.314 268 V C -0.256 175.675 176.094 -0.271 0.000 1.073 268 V CA -1.065 61.105 62.300 -0.217 0.000 0.956 268 V CB 1.550 33.255 31.823 -0.197 0.000 1.023 268 V HN 0.571 nan 8.190 nan 0.000 0.435 269 K N 0.000 120.262 120.400 -0.229 0.000 2.780 269 K HA 0.000 4.320 4.320 0.000 0.000 0.191 269 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 269 K CB 0.000 32.405 32.500 -0.159 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543