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_E 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 0.000 176.395 176.300 0.159 0.000 2.045 23 D CA 0.000 54.071 54.000 0.118 0.000 0.868 23 D CB 0.000 40.825 40.800 0.043 0.000 0.688 24 K N -0.460 119.971 120.400 0.052 0.000 2.044 24 K HA 0.133 4.453 4.320 -0.000 0.000 0.204 24 K C 1.492 178.138 176.600 0.076 0.000 1.049 24 K CA 0.407 56.708 56.287 0.023 0.000 0.945 24 K CB 0.484 32.963 32.500 -0.036 0.000 0.724 24 K HN 0.264 nan 8.250 nan 0.000 0.440 25 R N 1.648 122.160 120.500 0.021 0.000 2.265 25 R HA 0.216 4.556 4.340 -0.000 0.000 0.319 25 R C -1.056 175.191 176.300 -0.088 0.000 1.006 25 R CA -0.247 55.840 56.100 -0.021 0.000 0.880 25 R CB 0.607 30.891 30.300 -0.026 0.000 1.077 25 R HN 0.001 nan 8.270 nan 0.000 0.454 26 I N 4.111 124.580 120.570 -0.168 0.000 2.439 26 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 26 I C -0.696 175.292 176.117 -0.215 0.000 1.021 26 I CA -0.868 60.252 61.300 -0.301 0.000 1.091 26 I CB 1.631 39.209 38.000 -0.703 0.000 1.242 26 I HN 0.539 nan 8.210 nan 0.000 0.439 27 D N 4.502 124.809 120.400 -0.156 0.000 2.210 27 D HA 0.347 4.987 4.640 -0.000 0.000 0.249 27 D C 0.710 176.943 176.300 -0.112 0.000 1.078 27 D CA 0.029 53.964 54.000 -0.110 0.000 0.875 27 D CB 2.080 42.838 40.800 -0.071 0.000 1.175 27 D HN 0.684 nan 8.370 nan 0.000 0.440 28 G N 1.163 109.903 108.800 -0.100 0.000 2.380 28 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.242 28 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.242 28 G C 1.047 175.914 174.900 -0.055 0.000 1.298 28 G CA -0.437 44.610 45.100 -0.088 0.000 0.878 28 G HN 0.486 nan 8.290 nan 0.000 0.542 29 N N 0.913 119.589 118.700 -0.041 0.000 2.461 29 N HA 0.107 4.847 4.740 -0.000 0.000 0.188 29 N C 1.504 177.005 175.510 -0.015 0.000 1.134 29 N CA 0.692 53.728 53.050 -0.022 0.000 0.878 29 N CB 0.145 38.626 38.487 -0.010 0.000 0.972 29 N HN 1.242 nan 8.380 nan 0.000 0.456 30 G N -0.201 108.588 108.800 -0.017 0.000 2.136 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 30 G C -0.669 174.231 174.900 0.000 0.000 0.989 30 G CA -0.038 45.057 45.100 -0.008 0.000 0.682 30 G HN 0.463 nan 8.290 nan 0.000 0.522 31 N N 1.508 120.211 118.700 0.004 0.000 2.800 31 N HA 0.436 5.176 4.740 -0.000 0.000 0.240 31 N C -2.897 172.629 175.510 0.027 0.000 1.096 31 N CA -1.256 51.804 53.050 0.016 0.000 0.877 31 N CB 1.906 40.405 38.487 0.019 0.000 1.138 31 N HN 0.152 nan 8.380 nan 0.000 0.509 32 P HA 0.123 nan 4.420 nan 0.000 0.276 32 P C -0.337 177.010 177.300 0.078 0.000 1.230 32 P CA 0.070 63.194 63.100 0.041 0.000 0.776 32 P CB 1.229 32.950 31.700 0.035 0.000 0.888 33 E N 1.482 121.767 120.200 0.143 0.000 2.222 33 E HA 0.403 4.753 4.350 -0.000 0.000 0.267 33 E C -1.074 175.685 176.600 0.265 0.000 0.884 33 E CA -0.632 55.885 56.400 0.195 0.000 0.764 33 E CB 1.202 31.048 29.700 0.244 0.000 1.169 33 E HN 0.215 nan 8.360 nan 0.000 0.413 34 T N 4.162 118.808 114.554 0.153 0.000 2.771 34 T HA 0.442 4.792 4.350 -0.000 0.000 0.281 34 T C -0.459 174.267 174.700 0.043 0.000 0.982 34 T CA -0.572 61.610 62.100 0.137 0.000 0.978 34 T CB 0.693 69.612 68.868 0.085 0.000 0.930 34 T HN 0.331 nan 8.240 nan 0.000 0.447 35 R N 2.466 122.981 120.500 0.025 0.000 2.480 35 R HA 0.328 4.668 4.340 -0.000 0.000 0.306 35 R C -0.449 175.794 176.300 -0.096 0.000 0.958 35 R CA -0.723 55.294 56.100 -0.138 0.000 0.861 35 R CB 1.976 32.019 30.300 -0.428 0.000 1.171 35 R HN 0.624 nan 8.270 nan 0.000 0.445 36 E N 3.647 123.784 120.200 -0.104 0.000 2.194 36 E HA 0.242 4.592 4.350 -0.000 0.000 0.284 36 E C -0.346 176.160 176.600 -0.157 0.000 1.035 36 E CA -0.124 56.183 56.400 -0.154 0.000 0.836 36 E CB 1.326 30.985 29.700 -0.067 0.000 1.070 36 E HN 0.339 nan 8.360 nan 0.000 0.401 37 I N 3.185 123.639 120.570 -0.192 0.000 2.378 37 I HA 0.193 4.363 4.170 -0.000 0.000 0.291 37 I C 0.211 176.263 176.117 -0.109 0.000 0.992 37 I CA -0.788 60.432 61.300 -0.134 0.000 1.154 37 I CB 1.470 39.402 38.000 -0.113 0.000 1.315 37 I HN 0.255 nan 8.210 nan 0.000 0.448 38 K N 7.843 128.205 120.400 -0.063 0.000 2.383 38 K HA 0.436 4.756 4.320 -0.000 0.000 0.286 38 K C -0.844 175.754 176.600 -0.002 0.000 1.051 38 K CA -0.013 56.260 56.287 -0.023 0.000 0.974 38 K CB 0.465 32.958 32.500 -0.012 0.000 0.968 38 K HN 0.614 nan 8.250 nan 0.000 0.475 39 I N -0.033 120.556 120.570 0.031 0.000 2.894 39 I HA 0.391 4.561 4.170 -0.000 0.000 0.302 39 I C -0.537 175.644 176.117 0.107 0.000 1.188 39 I CA -0.882 60.461 61.300 0.072 0.000 1.014 39 I CB 2.305 40.365 38.000 0.101 0.000 1.242 39 I HN 0.310 nan 8.210 nan 0.000 0.430 40 S N 1.714 117.486 115.700 0.120 0.000 2.661 40 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 40 S C -0.429 174.285 174.600 0.191 0.000 1.225 40 S CA -0.379 57.896 58.200 0.125 0.000 0.986 40 S CB 0.706 63.968 63.200 0.103 0.000 1.008 40 S HN 0.823 nan 8.310 nan 0.000 0.565 41 D N 0.115 120.593 120.400 0.129 0.000 2.382 41 D HA 0.330 4.970 4.640 -0.000 0.000 0.240 41 D C -0.892 175.518 176.300 0.182 0.000 1.146 41 D CA 0.288 54.341 54.000 0.088 0.000 0.897 41 D CB 0.236 41.047 40.800 0.019 0.000 1.197 41 D HN 0.464 nan 8.370 nan 0.000 0.432 42 Y N -0.708 119.654 120.300 0.102 0.000 2.562 42 Y HA 0.408 4.958 4.550 -0.000 0.000 0.345 42 Y C -0.612 175.344 175.900 0.094 0.000 1.045 42 Y CA -1.043 57.112 58.100 0.093 0.000 1.028 42 Y CB 1.207 39.729 38.460 0.104 0.000 1.297 42 Y HN 0.245 nan 8.280 nan 0.000 0.463 43 D N -0.818 119.704 120.400 0.204 0.000 2.469 43 D HA 0.183 4.823 4.640 -0.000 0.000 0.215 43 D C -0.280 176.107 176.300 0.145 0.000 1.154 43 D CA 0.063 54.136 54.000 0.121 0.000 0.832 43 D CB 0.712 41.553 40.800 0.070 0.000 1.008 43 D HN 0.741 nan 8.370 nan 0.000 0.506 44 E N 0.084 120.425 120.200 0.235 0.000 2.390 44 E HA 0.531 4.881 4.350 -0.000 0.000 0.277 44 E C -1.548 175.120 176.600 0.113 0.000 0.939 44 E CA -0.857 55.617 56.400 0.124 0.000 0.769 44 E CB 1.968 31.712 29.700 0.073 0.000 1.251 44 E HN -0.001 nan 8.360 nan 0.000 0.450 45 I N 2.299 122.871 120.570 0.003 0.000 2.466 45 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 45 I C -0.759 175.357 176.117 -0.002 0.000 1.026 45 I CA -0.716 60.565 61.300 -0.031 0.000 1.078 45 I CB 2.384 40.316 38.000 -0.113 0.000 1.249 45 I HN 0.422 nan 8.210 nan 0.000 0.429 46 T N 6.268 120.872 114.554 0.084 0.000 2.770 46 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 46 T C -0.830 174.050 174.700 0.299 0.000 0.997 46 T CA -0.237 61.944 62.100 0.136 0.000 0.949 46 T CB 0.349 69.304 68.868 0.146 0.000 0.941 46 T HN 0.267 nan 8.240 nan 0.000 0.457 47 F N 5.119 125.122 119.950 0.087 0.000 2.477 47 F HA 0.688 5.215 4.527 -0.000 0.000 0.335 47 F C -1.283 174.608 175.800 0.152 0.000 1.130 47 F CA -1.572 56.538 58.000 0.183 0.000 0.948 47 F CB 0.937 40.061 39.000 0.207 0.000 1.154 47 F HN 0.237 nan 8.300 nan 0.000 0.439 48 V N 6.021 125.925 119.914 -0.017 0.000 2.487 48 V HA 0.966 5.086 4.120 -0.000 0.000 0.298 48 V C 0.127 176.082 176.094 -0.231 0.000 1.028 48 V CA 0.012 62.176 62.300 -0.226 0.000 0.860 48 V CB 0.844 32.685 31.823 0.031 0.000 0.991 48 V HN 1.245 nan 8.190 nan 0.000 0.427 49 G N 3.417 111.980 108.800 -0.395 0.000 2.357 49 G HA2 0.181 4.141 3.960 -0.000 0.000 0.289 49 G HA3 0.181 4.141 3.960 -0.000 0.000 0.289 49 G C 0.090 174.959 174.900 -0.052 0.000 1.302 49 G CA 0.005 45.078 45.100 -0.044 0.000 0.936 49 G HN 1.174 nan 8.290 nan 0.000 0.513 50 S N -0.611 115.202 115.700 0.189 0.000 2.557 50 S HA 0.643 5.113 4.470 -0.000 0.000 0.223 50 S C 1.159 175.854 174.600 0.157 0.000 0.969 50 S CA 1.202 59.501 58.200 0.166 0.000 0.927 50 S CB 0.251 63.559 63.200 0.181 0.000 0.806 50 S HN 2.123 nan 8.310 nan 0.000 0.489 51 A N 1.618 124.450 122.820 0.021 0.000 2.406 51 A HA 0.389 4.709 4.320 -0.000 0.000 0.243 51 A C -0.187 177.402 177.584 0.007 0.000 1.082 51 A CA -0.245 51.585 52.037 -0.346 0.000 0.786 51 A CB -0.003 18.311 19.000 -1.142 0.000 1.029 51 A HN 0.380 nan 8.150 nan 0.000 0.495 52 D N 0.648 121.018 120.400 -0.050 0.000 2.316 52 D HA 0.402 5.042 4.640 -0.000 0.000 0.245 52 D C -1.220 175.051 176.300 -0.048 0.000 1.171 52 D CA 0.563 54.569 54.000 0.010 0.000 0.856 52 D CB 0.693 41.500 40.800 0.011 0.000 1.090 52 D HN 0.278 nan 8.370 nan 0.000 0.476 53 F N 2.292 122.105 119.950 -0.228 0.000 2.427 53 F HA 0.275 4.802 4.527 -0.000 0.000 0.348 53 F C -0.035 175.515 175.800 -0.415 0.000 1.125 53 F CA -1.135 56.633 58.000 -0.386 0.000 0.989 53 F CB 1.038 39.680 39.000 -0.596 0.000 1.165 53 F HN 0.126 nan 8.300 nan 0.000 0.442 54 E N 5.834 126.098 120.200 0.108 0.000 2.156 54 E HA 0.237 4.587 4.350 -0.000 0.000 0.279 54 E C -1.798 174.860 176.600 0.097 0.000 0.965 54 E CA -0.670 55.723 56.400 -0.011 0.000 0.789 54 E CB 2.169 31.860 29.700 -0.014 0.000 1.098 54 E HN 0.605 nan 8.360 nan 0.000 0.397 55 Y N 2.237 122.404 120.300 -0.222 0.000 2.512 55 Y HA 0.361 4.911 4.550 -0.000 0.000 0.348 55 Y C -1.086 174.804 175.900 -0.017 0.000 0.990 55 Y CA -0.648 57.412 58.100 -0.065 0.000 1.033 55 Y CB 1.538 39.896 38.460 -0.170 0.000 1.259 55 Y HN 0.365 nan 8.280 nan 0.000 0.461 56 E N 3.648 123.252 120.200 -0.992 0.000 2.383 56 E HA 0.236 4.586 4.350 -0.000 0.000 0.275 56 E C -1.545 174.463 176.600 -0.986 0.000 0.918 56 E CA -0.993 54.977 56.400 -0.718 0.000 0.764 56 E CB 2.225 31.740 29.700 -0.308 0.000 1.252 56 E HN 0.728 nan 8.360 nan 0.000 0.449 57 Q N 0.713 120.286 119.800 -0.377 0.000 2.288 57 Q HA 0.505 4.845 4.340 -0.000 0.000 0.254 57 Q C -0.329 175.593 176.000 -0.131 0.000 0.932 57 Q CA -0.096 55.622 55.803 -0.140 0.000 0.902 57 Q CB 1.437 30.203 28.738 0.047 0.000 1.203 57 Q HN 0.343 nan 8.270 nan 0.000 0.415 58 S N 0.914 116.552 115.700 -0.103 0.000 2.550 58 S HA 0.196 4.666 4.470 -0.000 0.000 0.270 58 S C -0.831 173.739 174.600 -0.049 0.000 1.145 58 S CA -0.704 57.450 58.200 -0.077 0.000 0.852 58 S CB 1.322 64.467 63.200 -0.092 0.000 1.119 58 S HN 0.575 nan 8.310 nan 0.000 0.465 59 D N 1.809 122.187 120.400 -0.036 0.000 2.340 59 D HA 0.183 4.823 4.640 -0.000 0.000 0.220 59 D C 0.284 176.571 176.300 -0.022 0.000 1.039 59 D CA 0.417 54.402 54.000 -0.024 0.000 0.866 59 D CB 0.313 41.103 40.800 -0.018 0.000 0.913 59 D HN 0.426 nan 8.370 nan 0.000 0.523 60 K N 0.553 120.936 120.400 -0.029 0.000 2.118 60 K HA 0.463 4.783 4.320 -0.000 0.000 0.240 60 K C 0.364 176.962 176.600 -0.003 0.000 1.035 60 K CA -0.581 55.693 56.287 -0.021 0.000 0.899 60 K CB 0.704 33.181 32.500 -0.039 0.000 1.085 60 K HN -0.122 nan 8.250 nan 0.000 0.498 61 A N 2.676 125.504 122.820 0.013 0.000 2.561 61 A HA 0.083 4.403 4.320 -0.000 0.000 0.234 61 A C -1.950 175.680 177.584 0.076 0.000 1.055 61 A CA -0.775 51.287 52.037 0.043 0.000 0.756 61 A CB -0.754 18.280 19.000 0.056 0.000 0.986 61 A HN 0.411 nan 8.150 nan 0.000 0.505 62 P HA 0.178 nan 4.420 nan 0.000 0.269 62 P C -1.053 176.388 177.300 0.236 0.000 1.215 62 P CA 0.585 63.766 63.100 0.134 0.000 0.780 62 P CB 0.335 32.108 31.700 0.123 0.000 0.898 63 Y N 2.369 122.740 120.300 0.119 0.000 2.479 63 Y HA 0.567 5.117 4.550 -0.000 0.000 0.338 63 Y C -1.897 174.081 175.900 0.130 0.000 1.055 63 Y CA -1.197 56.959 58.100 0.093 0.000 1.023 63 Y CB 1.671 40.158 38.460 0.045 0.000 1.287 63 Y HN 0.305 nan 8.280 nan 0.000 0.447 64 L N 4.726 125.588 121.223 -0.602 0.000 2.464 64 L HA 0.765 5.105 4.340 -0.000 0.000 0.266 64 L C -1.537 174.906 176.870 -0.712 0.000 0.965 64 L CA -0.160 54.394 54.840 -0.477 0.000 0.833 64 L CB 2.167 44.108 42.059 -0.197 0.000 1.296 64 L HN 0.566 nan 8.230 nan 0.000 0.405 65 S N 3.680 119.105 115.700 -0.459 0.000 2.557 65 S HA 0.908 5.378 4.470 -0.000 0.000 0.291 65 S C -1.551 172.984 174.600 -0.108 0.000 1.116 65 S CA -0.435 57.624 58.200 -0.235 0.000 0.992 65 S CB 1.466 64.632 63.200 -0.057 0.000 1.028 65 S HN 0.481 nan 8.310 nan 0.000 0.484 66 V N 4.111 124.030 119.914 0.008 0.000 2.531 66 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 66 V C -0.385 175.843 176.094 0.223 0.000 1.034 66 V CA -0.604 61.758 62.300 0.103 0.000 0.865 66 V CB 2.058 34.005 31.823 0.205 0.000 0.995 66 V HN 0.930 nan 8.190 nan 0.000 0.424 67 T N 6.472 121.111 114.554 0.142 0.000 2.786 67 T HA 0.771 5.121 4.350 -0.000 0.000 0.283 67 T C -0.564 174.161 174.700 0.041 0.000 0.992 67 T CA -0.166 62.014 62.100 0.133 0.000 0.954 67 T CB 1.071 69.995 68.868 0.094 0.000 0.934 67 T HN 0.576 nan 8.240 nan 0.000 0.440 68 I N 1.455 121.953 120.570 -0.120 0.000 3.066 68 I HA 0.312 4.482 4.170 -0.000 0.000 0.307 68 I C -1.251 174.728 176.117 -0.229 0.000 1.366 68 I CA -1.150 59.971 61.300 -0.298 0.000 0.972 68 I CB 2.335 39.895 38.000 -0.733 0.000 1.307 68 I HN 0.480 nan 8.210 nan 0.000 0.470 69 D N 3.864 124.149 120.400 -0.192 0.000 2.583 69 D HA -0.068 4.572 4.640 -0.000 0.000 0.232 69 D C 1.067 177.321 176.300 -0.078 0.000 1.128 69 D CA 0.549 54.488 54.000 -0.101 0.000 0.859 69 D CB 0.668 41.408 40.800 -0.100 0.000 1.169 69 D HN 0.560 nan 8.370 nan 0.000 0.481 70 E N 2.652 122.882 120.200 0.051 0.000 2.130 70 E HA -0.369 3.981 4.350 -0.000 0.000 0.196 70 E C 1.214 177.907 176.600 0.154 0.000 0.998 70 E CA 1.146 57.652 56.400 0.176 0.000 0.806 70 E CB -0.311 29.463 29.700 0.123 0.000 0.738 70 E HN 0.537 nan 8.360 nan 0.000 0.459 71 N N 1.775 120.513 118.700 0.064 0.000 2.396 71 N HA -0.137 4.603 4.740 -0.000 0.000 0.180 71 N C 1.841 177.417 175.510 0.109 0.000 1.028 71 N CA 0.893 53.991 53.050 0.080 0.000 0.893 71 N CB -0.430 38.087 38.487 0.051 0.000 0.967 71 N HN 0.340 nan 8.380 nan 0.000 0.440 72 L N -0.939 120.275 121.223 -0.015 0.000 2.492 72 L HA 0.130 4.470 4.340 -0.000 0.000 0.223 72 L C 1.542 178.375 176.870 -0.062 0.000 1.132 72 L CA 0.185 54.992 54.840 -0.055 0.000 0.850 72 L CB -0.414 41.486 42.059 -0.264 0.000 0.966 72 L HN -0.115 nan 8.230 nan 0.000 0.454 73 F N 0.882 120.811 119.950 -0.035 0.000 2.202 73 F HA -0.234 4.293 4.527 0.000 0.000 0.301 73 F C 2.147 177.890 175.800 -0.095 0.000 1.082 73 F CA 1.337 59.297 58.000 -0.067 0.000 1.313 73 F CB -0.351 38.608 39.000 -0.069 0.000 1.024 73 F HN 0.151 nan 8.300 nan 0.000 0.495 74 D N -1.559 118.861 120.400 0.033 0.000 2.310 74 D HA -0.167 4.473 4.640 -0.000 0.000 0.212 74 D C 1.160 177.188 176.300 -0.454 0.000 0.965 74 D CA 1.188 55.048 54.000 -0.233 0.000 0.879 74 D CB -0.296 40.261 40.800 -0.404 0.000 0.921 74 D HN 0.358 nan 8.370 nan 0.000 0.510 75 Y N -0.537 119.669 120.300 -0.156 0.000 2.555 75 Y HA 0.292 4.842 4.550 0.000 0.000 0.259 75 Y C 0.188 176.040 175.900 -0.081 0.000 1.179 75 Y CA -0.516 57.445 58.100 -0.231 0.000 1.230 75 Y CB 0.637 38.846 38.460 -0.418 0.000 1.146 75 Y HN -0.165 nan 8.280 nan 0.000 0.526 76 L N 0.209 121.450 121.223 0.029 0.000 2.385 76 L HA 0.611 4.951 4.340 -0.000 0.000 0.273 76 L C -0.795 176.051 176.870 -0.040 0.000 0.990 76 L CA -1.091 53.755 54.840 0.011 0.000 0.821 76 L CB 1.706 43.744 42.059 -0.034 0.000 1.279 76 L HN -0.251 nan 8.230 nan 0.000 0.412 77 V N 2.956 122.768 119.914 -0.169 0.000 2.465 77 V HA 0.609 4.729 4.120 -0.000 0.000 0.279 77 V C 0.021 175.968 176.094 -0.246 0.000 1.045 77 V CA -0.175 61.949 62.300 -0.293 0.000 0.938 77 V CB 1.402 32.816 31.823 -0.682 0.000 0.986 77 V HN 0.885 nan 8.190 nan 0.000 0.467 78 T N 1.834 116.312 114.554 -0.126 0.000 3.089 78 T HA 0.699 5.049 4.350 -0.000 0.000 0.340 78 T C -0.847 173.814 174.700 -0.065 0.000 1.008 78 T CA -0.714 61.344 62.100 -0.071 0.000 1.096 78 T CB 0.859 69.731 68.868 0.008 0.000 1.024 78 T HN 0.905 nan 8.240 nan 0.000 0.477 79 E N 0.986 121.144 120.200 -0.069 0.000 2.429 79 E HA 0.608 4.958 4.350 -0.000 0.000 0.280 79 E C -1.946 174.634 176.600 -0.033 0.000 1.068 79 E CA -1.269 55.105 56.400 -0.042 0.000 0.837 79 E CB 1.544 31.227 29.700 -0.028 0.000 1.357 79 E HN 0.261 nan 8.360 nan 0.000 0.455 80 V N 0.891 120.803 119.914 -0.004 0.000 2.384 80 V HA 0.470 4.590 4.120 -0.000 0.000 0.287 80 V C -0.556 175.567 176.094 0.049 0.000 1.020 80 V CA -0.314 62.000 62.300 0.024 0.000 0.850 80 V CB 1.204 33.077 31.823 0.083 0.000 0.987 80 V HN 0.691 nan 8.190 nan 0.000 0.436 81 E N 3.660 123.896 120.200 0.059 0.000 2.278 81 E HA 0.510 4.860 4.350 -0.000 0.000 0.272 81 E C 0.416 177.058 176.600 0.070 0.000 0.890 81 E CA -0.030 56.407 56.400 0.062 0.000 0.770 81 E CB 1.814 31.549 29.700 0.059 0.000 1.212 81 E HN 0.969 nan 8.360 nan 0.000 0.415 82 G N 2.984 111.824 108.800 0.066 0.000 2.323 82 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 82 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 82 G C 0.895 175.844 174.900 0.082 0.000 1.040 82 G CA 0.647 45.786 45.100 0.065 0.000 0.942 82 G HN 1.528 nan 8.290 nan 0.000 0.506 83 G N -2.022 106.840 108.800 0.104 0.000 2.203 83 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.263 83 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.263 83 G C 0.310 175.319 174.900 0.182 0.000 1.012 83 G CA 1.125 46.313 45.100 0.148 0.000 0.749 83 G HN 1.733 nan 8.290 nan 0.000 0.512 84 T N 0.390 115.026 114.554 0.136 0.000 2.815 84 T HA 0.497 4.847 4.350 -0.000 0.000 0.289 84 T C -0.115 174.595 174.700 0.017 0.000 1.000 84 T CA -0.579 61.581 62.100 0.101 0.000 0.958 84 T CB 1.974 70.889 68.868 0.078 0.000 0.944 84 T HN 0.538 nan 8.240 nan 0.000 0.442 85 L N 4.422 125.550 121.223 -0.158 0.000 2.418 85 L HA 0.385 4.725 4.340 -0.000 0.000 0.274 85 L C -0.268 176.568 176.870 -0.056 0.000 1.135 85 L CA 0.426 55.085 54.840 -0.301 0.000 0.870 85 L CB -0.165 41.381 42.059 -0.855 0.000 1.154 85 L HN 0.484 nan 8.230 nan 0.000 0.462 86 K N 7.132 127.539 120.400 0.012 0.000 2.413 86 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 86 K C -1.222 175.405 176.600 0.044 0.000 0.946 86 K CA -0.380 55.988 56.287 0.135 0.000 0.823 86 K CB 1.743 34.367 32.500 0.206 0.000 1.109 86 K HN 0.540 nan 8.250 nan 0.000 0.427 87 I N 4.681 125.365 120.570 0.190 0.000 2.497 87 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 87 I C -1.354 174.964 176.117 0.335 0.000 1.060 87 I CA -0.958 60.434 61.300 0.155 0.000 1.071 87 I CB 0.979 39.122 38.000 0.238 0.000 1.216 87 I HN 0.633 nan 8.210 nan 0.000 0.442 88 Y N 4.501 124.934 120.300 0.221 0.000 2.662 88 Y HA 0.618 5.168 4.550 -0.000 0.000 0.334 88 Y C -3.317 172.678 175.900 0.159 0.000 1.185 88 Y CA -3.155 55.057 58.100 0.185 0.000 1.074 88 Y CB 0.480 39.014 38.460 0.124 0.000 1.330 88 Y HN 0.175 nan 8.280 nan 0.000 0.458 89 P HA 0.188 nan 4.420 nan 0.000 0.271 89 P C -0.836 176.713 177.300 0.414 0.000 1.216 89 P CA -0.251 63.036 63.100 0.313 0.000 0.776 89 P CB 0.767 32.630 31.700 0.271 0.000 0.881 90 K N 1.267 121.892 120.400 0.376 0.000 2.440 90 K HA 0.137 4.457 4.320 -0.000 0.000 0.270 90 K C 0.515 177.315 176.600 0.334 0.000 0.980 90 K CA 0.065 56.582 56.287 0.384 0.000 0.953 90 K CB 0.008 32.719 32.500 0.352 0.000 0.925 90 K HN 0.427 nan 8.250 nan 0.000 0.497 91 S N 1.540 117.360 115.700 0.200 0.000 2.563 91 S HA 0.020 4.490 4.470 -0.000 0.000 0.284 91 S C 0.633 175.164 174.600 -0.115 0.000 1.331 91 S CA -0.422 57.793 58.200 0.025 0.000 1.047 91 S CB 0.159 63.381 63.200 0.035 0.000 0.859 91 S HN 0.305 nan 8.310 nan 0.000 0.514 92 I N 2.571 122.908 120.570 -0.389 0.000 2.618 92 I HA 0.014 4.184 4.170 -0.000 0.000 0.284 92 I C 0.915 176.904 176.117 -0.213 0.000 1.146 92 I CA 0.121 61.045 61.300 -0.628 0.000 1.425 92 I CB 0.292 37.946 38.000 -0.575 0.000 1.383 92 I HN 0.522 nan 8.210 nan 0.000 0.562 93 K N 7.624 128.020 120.400 -0.007 0.000 2.466 93 K HA -0.080 4.240 4.320 -0.000 0.000 0.278 93 K C 0.176 176.741 176.600 -0.058 0.000 1.048 93 K CA 0.097 56.415 56.287 0.051 0.000 1.088 93 K CB 0.244 32.830 32.500 0.143 0.000 0.884 93 K HN 0.467 nan 8.250 nan 0.000 0.478 94 K N 1.554 121.911 120.400 -0.072 0.000 3.281 94 K HA -0.165 4.155 4.320 -0.000 0.000 0.295 94 K C 0.462 176.670 176.600 -0.653 0.000 1.233 94 K CA 1.130 57.315 56.287 -0.170 0.000 0.866 94 K CB -2.002 30.458 32.500 -0.066 0.000 1.265 94 K HN 0.901 nan 8.250 nan 0.000 0.482 95 G N -0.248 108.211 108.800 -0.569 0.000 3.337 95 G HA2 0.316 4.276 3.960 -0.000 0.000 0.246 95 G HA3 0.316 4.276 3.960 -0.000 0.000 0.246 95 G C 0.304 174.851 174.900 -0.588 0.000 1.131 95 G CA -0.149 44.501 45.100 -0.750 0.000 0.773 95 G HN 0.197 nan 8.290 nan 0.000 0.544 96 F N -0.161 119.778 119.950 -0.018 0.000 3.057 96 F HA -0.227 4.300 4.527 -0.000 0.000 0.287 96 F C 0.883 176.674 175.800 -0.015 0.000 0.834 96 F CA 0.049 58.042 58.000 -0.012 0.000 1.147 96 F CB -2.774 36.219 39.000 -0.011 0.000 1.245 96 F HN 0.371 nan 8.300 nan 0.000 0.509 97 N N -1.435 117.313 118.700 0.080 0.000 2.713 97 N HA -0.240 4.500 4.740 -0.000 0.000 0.251 97 N C 0.763 176.281 175.510 0.013 0.000 1.117 97 N CA 1.142 54.213 53.050 0.034 0.000 0.770 97 N CB -1.184 37.331 38.487 0.048 0.000 1.137 97 N HN 0.571 nan 8.380 nan 0.000 0.566 98 N N 0.769 119.473 118.700 0.006 0.000 2.459 98 N HA -0.045 4.695 4.740 -0.000 0.000 0.181 98 N C 0.192 175.674 175.510 -0.046 0.000 1.046 98 N CA 0.941 53.987 53.050 -0.007 0.000 0.904 98 N CB 0.099 38.591 38.487 0.009 0.000 0.964 98 N HN 0.748 nan 8.380 nan 0.000 0.444 99 N N -2.030 116.622 118.700 -0.079 0.000 3.185 99 N HA 0.333 5.073 4.740 -0.000 0.000 0.238 99 N C -1.473 173.957 175.510 -0.134 0.000 1.451 99 N CA -0.850 52.141 53.050 -0.098 0.000 0.888 99 N CB 0.999 39.418 38.487 -0.113 0.000 1.413 99 N HN -0.091 nan 8.380 nan 0.000 0.511 100 S N -1.778 113.848 115.700 -0.123 0.000 2.632 100 S HA 0.616 5.086 4.470 -0.000 0.000 0.289 100 S C -1.244 173.276 174.600 -0.132 0.000 1.115 100 S CA -0.869 57.260 58.200 -0.118 0.000 0.889 100 S CB 0.653 63.862 63.200 0.015 0.000 1.116 100 S HN 0.456 nan 8.310 nan 0.000 0.486 101 Y N 1.069 121.399 120.300 0.050 0.000 2.597 101 Y HA 0.272 4.822 4.550 -0.000 0.000 0.336 101 Y C 0.813 176.708 175.900 -0.009 0.000 1.216 101 Y CA 0.347 58.456 58.100 0.015 0.000 1.463 101 Y CB 0.352 38.833 38.460 0.036 0.000 1.303 101 Y HN 0.732 nan 8.280 nan 0.000 0.576 102 D N 3.686 124.154 120.400 0.114 0.000 2.456 102 D HA 0.234 4.874 4.640 -0.000 0.000 0.219 102 D C -1.128 175.175 176.300 0.005 0.000 1.126 102 D CA -0.197 53.830 54.000 0.045 0.000 0.890 102 D CB -0.099 40.709 40.800 0.013 0.000 1.025 102 D HN 0.409 nan 8.370 nan 0.000 0.511 103 L N 4.036 125.259 121.223 0.000 0.000 2.305 103 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 103 L C 0.737 177.576 176.870 -0.053 0.000 1.085 103 L CA -0.744 54.053 54.840 -0.071 0.000 0.813 103 L CB 1.005 43.008 42.059 -0.094 0.000 1.157 103 L HN 0.090 nan 8.230 nan 0.000 0.436 104 R N 3.359 123.811 120.500 -0.080 0.000 2.505 104 R HA 0.354 4.694 4.340 -0.000 0.000 0.284 104 R C -2.558 173.704 176.300 -0.062 0.000 1.324 104 R CA -1.910 54.161 56.100 -0.048 0.000 1.432 104 R CB 0.643 30.918 30.300 -0.041 0.000 1.107 104 R HN 0.321 nan 8.270 nan 0.000 0.587 105 P HA 0.099 nan 4.420 nan 0.000 0.274 105 P C 0.851 178.139 177.300 -0.021 0.000 1.237 105 P CA -0.134 62.920 63.100 -0.076 0.000 0.793 105 P CB 0.854 32.489 31.700 -0.109 0.000 0.977 106 T N -2.037 112.502 114.554 -0.024 0.000 3.054 106 T HA 0.170 4.520 4.350 -0.000 0.000 0.259 106 T C 0.568 175.281 174.700 0.021 0.000 1.092 106 T CA 0.381 62.481 62.100 0.000 0.000 1.121 106 T CB -0.166 68.698 68.868 -0.006 0.000 0.912 106 T HN 0.220 nan 8.240 nan 0.000 0.489 107 V N 0.940 120.869 119.914 0.024 0.000 2.851 107 V HA 0.587 4.707 4.120 -0.000 0.000 0.307 107 V C -1.936 174.229 176.094 0.117 0.000 1.129 107 V CA -1.199 61.137 62.300 0.060 0.000 0.932 107 V CB 2.169 34.016 31.823 0.039 0.000 1.024 107 V HN 0.311 nan 8.190 nan 0.000 0.426 108 Y N 3.853 124.141 120.300 -0.020 0.000 2.274 108 Y HA 0.576 5.126 4.550 -0.000 0.000 0.323 108 Y C -0.931 174.960 175.900 -0.016 0.000 1.171 108 Y CA -1.470 56.610 58.100 -0.033 0.000 1.163 108 Y CB 1.589 40.042 38.460 -0.011 0.000 1.183 108 Y HN 0.700 nan 8.280 nan 0.000 0.424 109 K N 6.698 127.166 120.400 0.114 0.000 2.422 109 K HA 0.763 5.083 4.320 -0.000 0.000 0.251 109 K C -1.428 175.094 176.600 -0.130 0.000 0.933 109 K CA -0.883 55.372 56.287 -0.053 0.000 0.798 109 K CB 2.976 35.474 32.500 -0.003 0.000 1.238 109 K HN 0.517 nan 8.250 nan 0.000 0.428 110 I N 1.774 122.164 120.570 -0.300 0.000 2.582 110 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 110 I C -0.875 175.016 176.117 -0.377 0.000 1.066 110 I CA -0.776 60.235 61.300 -0.481 0.000 1.053 110 I CB 2.242 39.591 38.000 -1.085 0.000 1.241 110 I HN 0.386 nan 8.210 nan 0.000 0.421 111 K N 3.910 124.169 120.400 -0.235 0.000 2.426 111 K HA 0.735 5.055 4.320 -0.000 0.000 0.254 111 K C -1.357 175.270 176.600 0.044 0.000 0.936 111 K CA -0.282 55.985 56.287 -0.034 0.000 0.801 111 K CB 1.993 34.544 32.500 0.085 0.000 1.139 111 K HN 0.633 nan 8.250 nan 0.000 0.424 112 S N 2.616 118.435 115.700 0.199 0.000 2.570 112 S HA 0.523 4.993 4.470 -0.000 0.000 0.270 112 S C -2.082 172.712 174.600 0.324 0.000 1.149 112 S CA -0.886 57.519 58.200 0.341 0.000 0.837 112 S CB 1.028 64.491 63.200 0.438 0.000 1.124 112 S HN 0.873 nan 8.310 nan 0.000 0.465 113 N N 0.398 119.283 118.700 0.308 0.000 2.396 113 N HA 0.637 5.377 4.740 -0.000 0.000 0.275 113 N C -1.262 174.284 175.510 0.060 0.000 1.218 113 N CA -0.622 52.441 53.050 0.020 0.000 0.812 113 N CB 1.848 40.271 38.487 -0.106 0.000 1.592 113 N HN 0.678 nan 8.380 nan 0.000 0.480 114 S N -0.150 115.488 115.700 -0.104 0.000 2.794 114 S HA 0.436 4.906 4.470 -0.000 0.000 0.299 114 S C 0.502 175.030 174.600 -0.121 0.000 1.179 114 S CA -0.737 57.291 58.200 -0.286 0.000 0.838 114 S CB 2.117 64.750 63.200 -0.945 0.000 1.206 114 S HN 0.446 nan 8.310 nan 0.000 0.523 115 K N 0.478 120.814 120.400 -0.107 0.000 2.097 115 K HA 0.193 4.513 4.320 -0.000 0.000 0.205 115 K C 0.497 177.101 176.600 0.007 0.000 1.050 115 K CA 1.258 57.522 56.287 -0.039 0.000 0.938 115 K CB -0.373 32.110 32.500 -0.028 0.000 0.718 115 K HN 0.800 nan 8.250 nan 0.000 0.442 116 E N -0.120 120.094 120.200 0.023 0.000 2.363 116 E HA 0.224 4.574 4.350 -0.000 0.000 0.281 116 E C -1.874 174.783 176.600 0.095 0.000 0.953 116 E CA -0.535 55.909 56.400 0.074 0.000 0.778 116 E CB 1.389 31.114 29.700 0.041 0.000 1.220 116 E HN -0.097 nan 8.360 nan 0.000 0.431 117 L N 4.937 126.237 121.223 0.127 0.000 2.301 117 L HA 0.429 4.769 4.340 -0.000 0.000 0.278 117 L C 0.216 177.102 176.870 0.026 0.000 1.022 117 L CA 0.063 54.926 54.840 0.039 0.000 0.854 117 L CB 0.765 42.774 42.059 -0.084 0.000 1.226 117 L HN 0.622 nan 8.230 nan 0.000 0.429 118 K N 2.443 122.856 120.400 0.022 0.000 2.166 118 K HA 0.144 4.464 4.320 -0.000 0.000 0.201 118 K C -0.003 176.595 176.600 -0.003 0.000 1.052 118 K CA 0.527 56.827 56.287 0.021 0.000 0.969 118 K CB 0.556 33.073 32.500 0.029 0.000 0.761 118 K HN 0.586 nan 8.250 nan 0.000 0.459 119 E N 0.882 121.068 120.200 -0.022 0.000 2.304 119 E HA 0.226 4.576 4.350 -0.000 0.000 0.277 119 E C -2.055 174.483 176.600 -0.104 0.000 0.898 119 E CA -0.585 55.783 56.400 -0.053 0.000 0.764 119 E CB 1.460 31.143 29.700 -0.027 0.000 1.216 119 E HN -0.106 nan 8.360 nan 0.000 0.419 120 L N 4.421 125.544 121.223 -0.167 0.000 2.333 120 L HA 0.564 4.904 4.340 -0.000 0.000 0.280 120 L C -1.567 175.180 176.870 -0.205 0.000 1.004 120 L CA -0.398 54.278 54.840 -0.274 0.000 0.820 120 L CB 1.461 43.221 42.059 -0.498 0.000 1.247 120 L HN 0.466 nan 8.230 nan 0.000 0.416 121 N N 3.219 121.823 118.700 -0.160 0.000 2.483 121 N HA 0.342 5.082 4.740 -0.000 0.000 0.267 121 N C -1.175 174.273 175.510 -0.102 0.000 0.998 121 N CA -0.272 52.710 53.050 -0.112 0.000 0.918 121 N CB 1.981 40.429 38.487 -0.065 0.000 1.215 121 N HN 0.615 nan 8.380 nan 0.000 0.500 122 T N 1.142 115.620 114.554 -0.127 0.000 2.861 122 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 122 T C -1.167 173.441 174.700 -0.154 0.000 1.003 122 T CA -0.424 61.598 62.100 -0.130 0.000 0.977 122 T CB 0.914 69.716 68.868 -0.110 0.000 0.996 122 T HN 0.050 nan 8.240 nan 0.000 0.448 123 V N 4.153 123.931 119.914 -0.226 0.000 2.623 123 V HA 0.913 5.033 4.120 -0.000 0.000 0.304 123 V C 0.678 176.636 176.094 -0.227 0.000 1.054 123 V CA 0.271 62.464 62.300 -0.178 0.000 0.882 123 V CB 1.020 32.766 31.823 -0.129 0.000 1.002 123 V HN 1.400 nan 8.190 nan 0.000 0.424 124 G N 3.774 112.483 108.800 -0.151 0.000 2.270 124 G HA2 0.117 4.077 3.960 -0.000 0.000 0.268 124 G HA3 0.117 4.077 3.960 -0.000 0.000 0.268 124 G C 0.234 175.089 174.900 -0.076 0.000 1.312 124 G CA 0.188 45.215 45.100 -0.121 0.000 1.050 124 G HN 1.431 nan 8.290 nan 0.000 0.474 125 S N -0.231 115.444 115.700 -0.043 0.000 2.554 125 S HA 0.566 5.036 4.470 -0.000 0.000 0.226 125 S C 1.197 175.819 174.600 0.037 0.000 0.980 125 S CA 0.985 59.187 58.200 0.002 0.000 0.939 125 S CB 0.324 63.534 63.200 0.017 0.000 0.832 125 S HN 1.863 nan 8.310 nan 0.000 0.486 126 G N 0.861 109.683 108.800 0.037 0.000 2.563 126 G HA2 0.492 4.452 3.960 -0.000 0.000 0.283 126 G HA3 0.492 4.452 3.960 -0.000 0.000 0.283 126 G C -0.820 174.201 174.900 0.201 0.000 1.309 126 G CA -0.554 44.638 45.100 0.153 0.000 1.022 126 G HN 0.363 nan 8.290 nan 0.000 0.501 127 S N -1.035 114.827 115.700 0.269 0.000 2.605 127 S HA 0.557 5.027 4.470 -0.000 0.000 0.308 127 S C -1.602 173.176 174.600 0.298 0.000 1.113 127 S CA -0.650 57.687 58.200 0.228 0.000 1.049 127 S CB 0.564 63.846 63.200 0.137 0.000 1.001 127 S HN 0.448 nan 8.310 nan 0.000 0.480 128 F N 6.478 126.506 119.950 0.130 0.000 2.426 128 F HA 0.686 5.213 4.527 -0.000 0.000 0.348 128 F C -0.895 174.927 175.800 0.037 0.000 1.124 128 F CA -0.787 57.242 58.000 0.049 0.000 1.008 128 F CB 0.715 39.701 39.000 -0.024 0.000 1.139 128 F HN 0.468 nan 8.300 nan 0.000 0.452 129 I N 7.656 128.086 120.570 -0.233 0.000 2.466 129 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 129 I C -0.821 175.217 176.117 -0.132 0.000 1.026 129 I CA -0.709 60.544 61.300 -0.078 0.000 1.078 129 I CB 2.054 40.036 38.000 -0.031 0.000 1.249 129 I HN 0.430 nan 8.210 nan 0.000 0.429 130 I N 4.756 125.340 120.570 0.023 0.000 2.362 130 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 130 I C 0.647 176.786 176.117 0.038 0.000 0.994 130 I CA 0.073 61.407 61.300 0.057 0.000 1.158 130 I CB 1.934 40.040 38.000 0.176 0.000 1.315 130 I HN 0.580 nan 8.210 nan 0.000 0.451 131 S N 3.877 119.582 115.700 0.008 0.000 2.514 131 S HA 0.189 4.659 4.470 -0.000 0.000 0.223 131 S C 0.681 175.285 174.600 0.006 0.000 1.046 131 S CA 0.032 58.236 58.200 0.007 0.000 0.914 131 S CB 0.310 63.507 63.200 -0.006 0.000 0.807 131 S HN 0.519 nan 8.310 nan 0.000 0.497 132 K N 1.688 122.086 120.400 -0.003 0.000 2.109 132 K HA 0.371 4.691 4.320 -0.000 0.000 0.243 132 K C -2.923 173.684 176.600 0.010 0.000 1.006 132 K CA -2.232 54.052 56.287 -0.005 0.000 0.917 132 K CB 0.081 32.565 32.500 -0.027 0.000 1.081 132 K HN -0.095 nan 8.250 nan 0.000 0.468 133 P HA 0.030 nan 4.420 nan 0.000 0.268 133 P C -1.132 176.182 177.300 0.024 0.000 1.204 133 P CA 0.225 63.337 63.100 0.019 0.000 0.768 133 P CB 0.556 32.264 31.700 0.013 0.000 0.842 134 T N 3.334 117.911 114.554 0.039 0.000 2.949 134 T HA 0.263 4.613 4.350 -0.000 0.000 0.300 134 T C -0.508 174.225 174.700 0.054 0.000 0.988 134 T CA -0.769 61.363 62.100 0.054 0.000 0.993 134 T CB 0.868 69.786 68.868 0.083 0.000 0.984 134 T HN 0.210 nan 8.240 nan 0.000 0.442 135 K N 3.437 123.867 120.400 0.049 0.000 2.227 135 K HA 0.586 4.906 4.320 -0.000 0.000 0.280 135 K C -0.174 176.462 176.600 0.060 0.000 1.041 135 K CA -0.598 55.718 56.287 0.049 0.000 0.905 135 K CB 0.539 33.062 32.500 0.038 0.000 1.068 135 K HN 0.507 nan 8.250 nan 0.000 0.470 136 V N 1.620 121.574 119.914 0.066 0.000 2.715 136 V HA 0.378 4.498 4.120 -0.000 0.000 0.310 136 V C 0.168 176.316 176.094 0.091 0.000 1.054 136 V CA -0.894 61.452 62.300 0.075 0.000 0.928 136 V CB 1.691 33.558 31.823 0.074 0.000 1.007 136 V HN 0.879 nan 8.190 nan 0.000 0.437 137 N N 3.509 122.263 118.700 0.091 0.000 2.358 137 N HA 0.182 4.922 4.740 -0.000 0.000 0.209 137 N C 0.736 176.354 175.510 0.181 0.000 1.033 137 N CA 1.003 54.123 53.050 0.116 0.000 1.021 137 N CB 0.202 38.723 38.487 0.056 0.000 1.244 137 N HN 0.895 nan 8.380 nan 0.000 0.523 141 I N 4.230 124.763 120.570 -0.062 0.000 2.389 141 I HA 0.427 4.597 4.170 -0.000 0.000 0.288 141 I C -0.101 175.967 176.117 -0.080 0.000 0.999 141 I CA -0.681 60.560 61.300 -0.097 0.000 1.129 141 I CB 1.273 39.225 38.000 -0.080 0.000 1.288 141 I HN 0.386 nan 8.210 nan 0.000 0.444 145 G N 0.350 109.127 108.800 -0.038 0.000 2.396 145 G HA2 0.382 4.341 3.960 -0.000 0.000 0.254 145 G HA3 0.382 4.341 3.960 -0.000 0.000 0.254 145 G C 0.748 175.635 174.900 -0.022 0.000 1.248 145 G CA 0.444 45.523 45.100 -0.034 0.000 1.033 145 G HN 2.230 nan 8.290 nan 0.000 0.502 146 S N -0.414 115.277 115.700 -0.016 0.000 2.524 146 S HA 0.527 4.997 4.470 -0.000 0.000 0.215 146 S C 1.516 176.119 174.600 0.006 0.000 0.986 146 S CA 1.188 59.386 58.200 -0.004 0.000 0.911 146 S CB 0.366 63.565 63.200 -0.002 0.000 0.805 146 S HN 1.938 nan 8.310 nan 0.000 0.501 147 G N 2.063 110.866 108.800 0.005 0.000 2.485 147 G HA2 0.489 4.449 3.960 -0.000 0.000 0.260 147 G HA3 0.489 4.449 3.960 -0.000 0.000 0.260 147 G C -0.423 174.501 174.900 0.040 0.000 1.459 147 G CA -0.606 44.511 45.100 0.029 0.000 1.060 147 G HN 0.719 nan 8.290 nan 0.000 0.546 148 N N -3.221 115.522 118.700 0.071 0.000 2.396 148 N HA 0.513 5.253 4.740 -0.000 0.000 0.275 148 N C -1.609 173.977 175.510 0.126 0.000 1.218 148 N CA -0.835 52.263 53.050 0.079 0.000 0.812 148 N CB 2.496 41.026 38.487 0.071 0.000 1.592 148 N HN 0.370 nan 8.380 nan 0.000 0.480 149 V N 0.250 120.230 119.914 0.110 0.000 2.487 149 V HA 0.455 4.575 4.120 -0.000 0.000 0.298 149 V C -0.796 175.376 176.094 0.129 0.000 1.028 149 V CA -0.566 61.828 62.300 0.156 0.000 0.860 149 V CB 1.327 33.204 31.823 0.090 0.000 0.991 149 V HN 0.749 nan 8.190 nan 0.000 0.427 150 E N 5.268 125.559 120.200 0.152 0.000 2.218 150 E HA 0.488 4.838 4.350 -0.000 0.000 0.263 150 E C -1.257 175.415 176.600 0.119 0.000 0.879 150 E CA -0.632 55.833 56.400 0.109 0.000 0.762 150 E CB 2.538 32.287 29.700 0.081 0.000 1.166 150 E HN 0.528 nan 8.360 nan 0.000 0.415 151 L N 4.188 125.473 121.223 0.104 0.000 2.352 151 L HA 0.359 4.699 4.340 -0.000 0.000 0.272 151 L C 1.337 178.251 176.870 0.073 0.000 1.109 151 L CA -0.222 54.678 54.840 0.100 0.000 0.952 151 L CB 0.083 42.200 42.059 0.097 0.000 1.314 151 L HN 0.412 nan 8.230 nan 0.000 0.427 152 R N 1.594 122.132 120.500 0.063 0.000 2.100 152 R HA 0.077 4.417 4.340 -0.000 0.000 0.220 152 R C 1.254 177.580 176.300 0.042 0.000 1.091 152 R CA 0.452 56.581 56.100 0.047 0.000 0.986 152 R CB 0.112 30.434 30.300 0.037 0.000 0.888 152 R HN 0.637 nan 8.270 nan 0.000 0.444 153 G N 2.481 111.307 108.800 0.043 0.000 2.606 153 G HA2 0.185 4.145 3.960 -0.000 0.000 0.252 153 G HA3 0.185 4.145 3.960 -0.000 0.000 0.252 153 G C -2.420 172.505 174.900 0.042 0.000 1.206 153 G CA -1.029 44.093 45.100 0.036 0.000 0.861 153 G HN -0.041 nan 8.290 nan 0.000 0.561 154 P HA 0.159 nan 4.420 nan 0.000 0.266 154 P C -0.362 176.963 177.300 0.042 0.000 1.215 154 P CA -0.130 62.993 63.100 0.037 0.000 0.763 154 P CB 1.037 32.755 31.700 0.030 0.000 0.806 155 V N 5.193 125.135 119.914 0.046 0.000 2.398 155 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 155 V C 0.443 176.562 176.094 0.042 0.000 1.026 155 V CA -0.230 62.100 62.300 0.050 0.000 0.868 155 V CB 1.284 33.141 31.823 0.056 0.000 0.982 155 V HN 0.479 nan 8.190 nan 0.000 0.443 156 K N 2.952 123.378 120.400 0.043 0.000 2.482 156 K HA 0.773 5.093 4.320 -0.000 0.000 0.251 156 K C -0.141 176.489 176.600 0.049 0.000 0.936 156 K CA 0.199 56.510 56.287 0.040 0.000 0.791 156 K CB 2.163 34.685 32.500 0.035 0.000 1.213 156 K HN 0.973 nan 8.250 nan 0.000 0.428 157 G N 2.028 110.860 108.800 0.053 0.000 2.373 157 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.250 157 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.250 157 G C -1.089 173.876 174.900 0.107 0.000 1.304 157 G CA -0.150 45.001 45.100 0.085 0.000 0.948 157 G HN 0.528 nan 8.290 nan 0.000 0.474 158 Y N 1.124 121.426 120.300 0.004 0.000 2.177 158 Y HA 0.557 5.107 4.550 0.000 0.000 0.291 158 Y C 1.079 176.975 175.900 -0.007 0.000 1.117 158 Y CA 2.072 60.170 58.100 -0.002 0.000 1.114 158 Y CB 0.232 38.691 38.460 -0.003 0.000 1.017 158 Y HN 0.532 nan 8.280 nan 0.000 0.505 159 K N 0.576 120.891 120.400 -0.142 0.000 2.535 159 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 159 K C -2.447 174.113 176.600 -0.066 0.000 0.942 159 K CA -0.862 55.286 56.287 -0.232 0.000 0.798 159 K CB 1.638 33.972 32.500 -0.278 0.000 1.267 159 K HN 0.138 nan 8.250 nan 0.000 0.434 160 L N 2.755 123.933 121.223 -0.074 0.000 2.365 160 L HA 0.527 4.867 4.340 -0.000 0.000 0.273 160 L C -1.282 175.564 176.870 -0.040 0.000 1.000 160 L CA -0.034 54.788 54.840 -0.030 0.000 0.819 160 L CB 1.830 43.884 42.059 -0.008 0.000 1.284 160 L HN 0.766 nan 8.230 nan 0.000 0.418 161 E N 3.947 124.132 120.200 -0.025 0.000 2.224 161 E HA 0.476 4.826 4.350 -0.000 0.000 0.265 161 E C -1.784 174.809 176.600 -0.013 0.000 0.878 161 E CA -0.619 55.766 56.400 -0.025 0.000 0.759 161 E CB 1.304 30.987 29.700 -0.028 0.000 1.164 161 E HN 0.755 nan 8.360 nan 0.000 0.414 162 C N 5.280 124.581 119.300 0.002 0.000 2.291 162 C HA 0.544 5.004 4.460 -0.000 0.000 0.322 162 C C -0.163 174.831 174.990 0.006 0.000 1.205 162 C CA -1.038 57.984 59.018 0.007 0.000 1.495 162 C CB -0.741 27.017 27.740 0.030 0.000 2.127 162 C HN 0.673 nan 8.230 nan 0.000 0.452 166 G N 0.356 109.146 108.800 -0.017 0.000 2.320 166 G HA2 0.506 4.466 3.960 -0.000 0.000 0.274 166 G HA3 0.506 4.466 3.960 -0.000 0.000 0.274 166 G C 0.588 175.481 174.900 -0.012 0.000 1.324 166 G CA 0.383 45.474 45.100 -0.016 0.000 0.957 166 G HN 1.954 nan 8.290 nan 0.000 0.481 167 S N -0.647 115.047 115.700 -0.010 0.000 2.556 167 S HA 0.514 4.984 4.470 -0.000 0.000 0.216 167 S C 1.367 175.965 174.600 -0.004 0.000 0.970 167 S CA 1.085 59.281 58.200 -0.007 0.000 0.912 167 S CB 0.363 63.560 63.200 -0.005 0.000 0.790 167 S HN 1.720 nan 8.310 nan 0.000 0.504 168 G N 2.140 110.938 108.800 -0.003 0.000 2.504 168 G HA2 0.491 4.451 3.960 -0.000 0.000 0.257 168 G HA3 0.491 4.451 3.960 -0.000 0.000 0.257 168 G C -0.410 174.493 174.900 0.004 0.000 1.451 168 G CA -0.607 44.495 45.100 0.003 0.000 1.059 168 G HN 0.600 nan 8.290 nan 0.000 0.550 169 N N -1.673 117.034 118.700 0.012 0.000 2.396 169 N HA 0.389 5.129 4.740 -0.000 0.000 0.275 169 N C -1.792 173.732 175.510 0.023 0.000 1.218 169 N CA -0.626 52.432 53.050 0.014 0.000 0.812 169 N CB 2.032 40.527 38.487 0.013 0.000 1.592 169 N HN 0.365 nan 8.380 nan 0.000 0.480 170 I N 1.241 121.823 120.570 0.021 0.000 2.436 170 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 170 I C -0.615 175.522 176.117 0.033 0.000 1.010 170 I CA -0.923 60.395 61.300 0.030 0.000 1.098 170 I CB 2.100 40.114 38.000 0.023 0.000 1.266 170 I HN 0.555 nan 8.210 nan 0.000 0.434 171 I N 5.469 126.066 120.570 0.045 0.000 2.498 171 I HA 0.746 4.916 4.170 -0.000 0.000 0.290 171 I C -0.828 175.322 176.117 0.055 0.000 1.032 171 I CA -0.312 61.014 61.300 0.044 0.000 1.073 171 I CB 1.651 39.675 38.000 0.039 0.000 1.251 171 I HN 0.663 nan 8.210 nan 0.000 0.426 172 A N 7.106 129.959 122.820 0.054 0.000 2.323 172 A HA 0.460 4.780 4.320 -0.000 0.000 0.305 172 A C 0.258 177.877 177.584 0.057 0.000 1.275 172 A CA -0.640 51.434 52.037 0.060 0.000 0.804 172 A CB 0.654 19.692 19.000 0.064 0.000 1.152 172 A HN 0.851 nan 8.150 nan 0.000 0.487 173 K N 0.680 121.112 120.400 0.054 0.000 2.365 173 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 173 K C -0.420 176.210 176.600 0.051 0.000 1.042 173 K CA 0.668 56.985 56.287 0.050 0.000 0.987 173 K CB 0.380 32.906 32.500 0.044 0.000 0.779 173 K HN 0.656 nan 8.250 nan 0.000 0.484 174 D N 0.865 121.296 120.400 0.051 0.000 2.474 174 D HA 0.112 4.752 4.640 -0.000 0.000 0.234 174 D C -1.141 175.188 176.300 0.047 0.000 1.323 174 D CA -0.345 53.684 54.000 0.048 0.000 0.915 174 D CB 0.253 41.078 40.800 0.042 0.000 1.487 174 D HN 0.104 nan 8.370 nan 0.000 0.524 175 I N -0.762 119.837 120.570 0.049 0.000 2.562 175 I HA 0.673 4.843 4.170 -0.000 0.000 0.301 175 I C -0.907 175.231 176.117 0.035 0.000 1.003 175 I CA -0.690 60.636 61.300 0.043 0.000 1.127 175 I CB 2.333 40.361 38.000 0.046 0.000 1.304 175 I HN 0.103 nan 8.210 nan 0.000 0.446 176 Q N 6.000 125.817 119.800 0.027 0.000 2.444 176 Q HA 0.593 4.933 4.340 -0.000 0.000 0.251 176 Q C -2.280 173.726 176.000 0.012 0.000 0.939 176 Q CA -0.481 55.333 55.803 0.019 0.000 0.740 176 Q CB 1.801 30.553 28.738 0.023 0.000 1.308 176 Q HN 0.841 nan 8.270 nan 0.000 0.461 177 L N 2.149 123.368 121.223 -0.006 0.000 2.409 177 L HA 0.429 4.769 4.340 -0.000 0.000 0.262 177 L C 0.222 177.058 176.870 -0.058 0.000 0.992 177 L CA -0.818 54.004 54.840 -0.030 0.000 0.817 177 L CB 2.022 44.051 42.059 -0.049 0.000 1.350 177 L HN 0.529 nan 8.230 nan 0.000 0.411 178 D N 0.255 120.604 120.400 -0.084 0.000 2.117 178 D HA -0.012 4.628 4.640 -0.000 0.000 0.198 178 D C -0.063 176.112 176.300 -0.208 0.000 0.982 178 D CA 1.450 55.377 54.000 -0.121 0.000 0.828 178 D CB 0.224 40.967 40.800 -0.094 0.000 0.967 178 D HN 0.418 nan 8.370 nan 0.000 0.464 179 N N 0.059 118.580 118.700 -0.299 0.000 2.287 179 N HA 0.369 5.109 4.740 -0.000 0.000 0.289 179 N C -1.469 173.905 175.510 -0.227 0.000 1.066 179 N CA -0.547 52.327 53.050 -0.293 0.000 0.841 179 N CB 2.937 41.175 38.487 -0.414 0.000 1.599 179 N HN -0.045 nan 8.380 nan 0.000 0.476 180 L N 0.921 122.022 121.223 -0.203 0.000 2.410 180 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 180 L C -0.859 175.885 176.870 -0.210 0.000 0.983 180 L CA -0.279 54.463 54.840 -0.163 0.000 0.822 180 L CB 1.966 43.950 42.059 -0.126 0.000 1.285 180 L HN 0.554 nan 8.230 nan 0.000 0.409 181 S N 4.481 120.099 115.700 -0.136 0.000 2.647 181 S HA 0.738 5.208 4.470 -0.000 0.000 0.300 181 S C -1.303 173.279 174.600 -0.030 0.000 1.129 181 S CA -0.415 57.711 58.200 -0.123 0.000 1.029 181 S CB 0.623 63.764 63.200 -0.099 0.000 1.007 181 S HN 0.764 nan 8.310 nan 0.000 0.484 182 C N 3.724 123.045 119.300 0.035 0.000 2.369 182 C HA 0.840 5.300 4.460 -0.000 0.000 0.322 182 C C -0.103 174.945 174.990 0.096 0.000 1.258 182 C CA -0.602 58.486 59.018 0.117 0.000 1.487 182 C CB 0.853 28.757 27.740 0.272 0.000 2.165 182 C HN 0.861 nan 8.230 nan 0.000 0.483 183 S N 2.562 118.292 115.700 0.051 0.000 2.594 183 S HA 0.704 5.174 4.470 -0.000 0.000 0.296 183 S C -1.097 173.515 174.600 0.020 0.000 1.124 183 S CA -0.437 57.783 58.200 0.033 0.000 1.011 183 S CB 1.459 64.665 63.200 0.011 0.000 1.016 183 S HN 0.624 nan 8.310 nan 0.000 0.485 184 L N 3.436 124.669 121.223 0.017 0.000 2.349 184 L HA 0.897 5.237 4.340 -0.000 0.000 0.278 184 L C -0.591 176.278 176.870 -0.002 0.000 0.996 184 L CA -0.510 54.333 54.840 0.004 0.000 0.825 184 L CB 1.038 43.097 42.059 0.001 0.000 1.243 184 L HN 0.728 nan 8.230 nan 0.000 0.412 185 A N 3.574 126.390 122.820 -0.007 0.000 2.330 185 A HA 0.886 5.206 4.320 -0.000 0.000 0.327 185 A C 0.285 177.863 177.584 -0.010 0.000 1.155 185 A CA 0.396 52.427 52.037 -0.009 0.000 0.803 185 A CB 1.151 20.144 19.000 -0.011 0.000 1.208 185 A HN 1.304 nan 8.150 nan 0.000 0.477 186 S N 0.222 115.916 115.700 -0.010 0.000 3.795 186 S HA -0.211 4.259 4.470 -0.000 0.000 0.634 186 S C 1.133 175.727 174.600 -0.010 0.000 2.115 186 S CA 1.317 59.511 58.200 -0.010 0.000 2.496 186 S CB -1.607 61.586 63.200 -0.011 0.000 0.325 186 S HN 2.400 nan 8.310 nan 0.000 1.601 187 S N 0.732 116.426 115.700 -0.010 0.000 2.540 187 S HA 0.507 4.977 4.470 -0.000 0.000 0.218 187 S C 1.059 175.653 174.600 -0.009 0.000 0.977 187 S CA 0.704 58.899 58.200 -0.009 0.000 0.918 187 S CB 0.219 63.414 63.200 -0.007 0.000 0.806 187 S HN 1.312 nan 8.310 nan 0.000 0.496 188 G N 0.970 109.764 108.800 -0.010 0.000 2.580 188 G HA2 0.512 4.472 3.960 -0.000 0.000 0.225 188 G HA3 0.512 4.472 3.960 -0.000 0.000 0.225 188 G C -0.635 174.257 174.900 -0.013 0.000 1.521 188 G CA -0.562 44.532 45.100 -0.009 0.000 1.068 188 G HN 0.491 nan 8.290 nan 0.000 0.564 189 E N -1.612 118.581 120.200 -0.012 0.000 2.352 189 E HA 0.486 4.836 4.350 -0.000 0.000 0.280 189 E C -1.581 175.009 176.600 -0.016 0.000 0.930 189 E CA -0.612 55.776 56.400 -0.020 0.000 0.765 189 E CB 1.913 31.602 29.700 -0.018 0.000 1.219 189 E HN 0.307 nan 8.360 nan 0.000 0.434 190 I N 3.027 123.580 120.570 -0.028 0.000 2.498 190 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 190 I C -0.657 175.433 176.117 -0.044 0.000 1.032 190 I CA -0.635 60.654 61.300 -0.018 0.000 1.073 190 I CB 2.055 40.054 38.000 -0.001 0.000 1.251 190 I HN 0.517 nan 8.210 nan 0.000 0.426 191 E N 6.464 126.652 120.200 -0.020 0.000 2.256 191 E HA 0.659 5.009 4.350 -0.000 0.000 0.268 191 E C -1.681 174.925 176.600 0.010 0.000 0.877 191 E CA -0.714 55.670 56.400 -0.026 0.000 0.757 191 E CB 2.432 32.124 29.700 -0.013 0.000 1.183 191 E HN 0.444 nan 8.360 nan 0.000 0.418 192 V N 1.972 121.895 119.914 0.015 0.000 2.709 192 V HA 0.707 4.827 4.120 -0.000 0.000 0.308 192 V C -0.621 175.518 176.094 0.075 0.000 1.062 192 V CA -0.746 61.592 62.300 0.063 0.000 0.901 192 V CB 1.485 33.380 31.823 0.120 0.000 1.003 192 V HN 0.662 nan 8.190 nan 0.000 0.425 193 I N 3.821 124.439 120.570 0.081 0.000 2.569 193 I HA 0.927 5.097 4.170 -0.000 0.000 0.290 193 I C 0.603 176.771 176.117 0.084 0.000 1.088 193 I CA 0.179 61.532 61.300 0.088 0.000 1.047 193 I CB 1.852 39.896 38.000 0.073 0.000 1.237 193 I HN 1.248 nan 8.210 nan 0.000 0.421 194 G N 3.884 112.740 108.800 0.093 0.000 2.366 194 G HA2 0.225 4.185 3.960 -0.000 0.000 0.190 194 G HA3 0.225 4.185 3.960 -0.000 0.000 0.190 194 G C -0.901 174.037 174.900 0.064 0.000 1.299 194 G CA -0.051 45.092 45.100 0.072 0.000 1.056 194 G HN 0.699 nan 8.290 nan 0.000 0.468 195 T N -1.929 112.648 114.554 0.038 0.000 2.916 195 T HA 0.852 5.202 4.350 -0.000 0.000 0.298 195 T C -0.502 174.196 174.700 -0.003 0.000 1.031 195 T CA 0.012 62.117 62.100 0.008 0.000 0.993 195 T CB 1.458 70.326 68.868 0.000 0.000 1.045 195 T HN 2.215 nan 8.240 nan 0.000 0.454 196 V N -0.009 119.889 119.914 -0.026 0.000 2.971 196 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 196 V C 0.400 176.454 176.094 -0.066 0.000 1.130 196 V CA -0.806 61.467 62.300 -0.045 0.000 0.964 196 V CB 1.855 33.648 31.823 -0.051 0.000 1.029 196 V HN 0.889 nan 8.190 nan 0.000 0.427 197 D N 2.481 122.838 120.400 -0.072 0.000 2.085 197 D HA 0.054 4.694 4.640 -0.000 0.000 0.199 197 D C 0.827 177.074 176.300 -0.089 0.000 0.981 197 D CA 1.431 55.389 54.000 -0.070 0.000 0.834 197 D CB 0.345 41.112 40.800 -0.056 0.000 0.992 197 D HN 0.692 nan 8.370 nan 0.000 0.457 198 R N -0.445 119.985 120.500 -0.118 0.000 2.534 198 R HA 0.749 5.089 4.340 -0.000 0.000 0.301 198 R C -1.191 174.984 176.300 -0.208 0.000 0.961 198 R CA -0.766 55.248 56.100 -0.143 0.000 0.871 198 R CB 2.345 32.568 30.300 -0.128 0.000 1.170 198 R HN 0.065 nan 8.270 nan 0.000 0.446 199 A N 1.384 124.039 122.820 -0.274 0.000 2.386 199 A HA 0.596 4.916 4.320 -0.000 0.000 0.311 199 A C -0.916 176.335 177.584 -0.554 0.000 1.068 199 A CA -0.603 51.129 52.037 -0.509 0.000 0.743 199 A CB 2.057 20.637 19.000 -0.700 0.000 1.258 199 A HN 0.506 nan 8.150 nan 0.000 0.429 200 S N 1.304 116.641 115.700 -0.605 0.000 2.552 200 S HA 0.773 5.243 4.470 -0.000 0.000 0.314 200 S C -1.656 172.677 174.600 -0.445 0.000 1.099 200 S CA -0.334 57.610 58.200 -0.427 0.000 1.070 200 S CB 0.018 63.087 63.200 -0.218 0.000 0.998 200 S HN 0.433 nan 8.310 nan 0.000 0.474 201 F N 4.243 124.175 119.950 -0.030 0.000 2.460 201 F HA 0.535 5.062 4.527 0.000 0.000 0.341 201 F C 0.371 176.152 175.800 -0.031 0.000 1.130 201 F CA -1.050 56.932 58.000 -0.029 0.000 0.962 201 F CB 1.652 40.636 39.000 -0.027 0.000 1.171 201 F HN 0.482 nan 8.300 nan 0.000 0.436 202 N N 2.751 121.544 118.700 0.156 0.000 2.296 202 N HA 0.604 5.344 4.740 -0.000 0.000 0.294 202 N C -1.609 173.929 175.510 0.047 0.000 1.033 202 N CA -0.466 52.626 53.050 0.071 0.000 0.839 202 N CB 3.160 41.668 38.487 0.036 0.000 1.395 202 N HN 0.211 nan 8.380 nan 0.000 0.479 203 V N 0.828 120.755 119.914 0.023 0.000 2.531 203 V HA 0.684 4.804 4.120 -0.000 0.000 0.301 203 V C -0.437 175.656 176.094 -0.001 0.000 1.034 203 V CA -0.810 61.493 62.300 0.005 0.000 0.865 203 V CB 1.557 33.374 31.823 -0.010 0.000 0.995 203 V HN 0.818 nan 8.190 nan 0.000 0.424 204 A N 3.629 126.447 122.820 -0.003 0.000 2.586 204 A HA 0.947 5.267 4.320 -0.000 0.000 0.320 204 A C 0.316 177.895 177.584 -0.008 0.000 1.281 204 A CA 0.246 52.280 52.037 -0.006 0.000 0.775 204 A CB 0.576 19.572 19.000 -0.006 0.000 1.122 204 A HN 1.846 nan 8.150 nan 0.000 0.470 205 G N 0.307 109.102 108.800 -0.009 0.000 2.293 205 G HA2 0.307 4.267 3.960 -0.000 0.000 0.282 205 G HA3 0.307 4.267 3.960 -0.000 0.000 0.282 205 G C 0.612 175.506 174.900 -0.010 0.000 1.299 205 G CA 0.297 45.392 45.100 -0.009 0.000 1.018 205 G HN 1.565 nan 8.290 nan 0.000 0.478 206 S N -0.405 115.290 115.700 -0.009 0.000 2.593 206 S HA 0.480 4.950 4.470 -0.000 0.000 0.217 206 S C 1.388 175.982 174.600 -0.010 0.000 0.966 206 S CA 1.085 59.281 58.200 -0.008 0.000 0.914 206 S CB 0.024 63.221 63.200 -0.006 0.000 0.776 206 S HN 1.843 nan 8.310 nan 0.000 0.523 207 G N 0.694 109.486 108.800 -0.013 0.000 2.553 207 G HA2 0.469 4.429 3.960 -0.000 0.000 0.278 207 G HA3 0.469 4.429 3.960 -0.000 0.000 0.278 207 G C -0.775 174.110 174.900 -0.025 0.000 1.349 207 G CA -0.658 44.432 45.100 -0.017 0.000 1.037 207 G HN 0.472 nan 8.290 nan 0.000 0.508 208 E N -1.338 118.841 120.200 -0.034 0.000 2.292 208 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 208 E C -1.065 175.487 176.600 -0.082 0.000 0.881 208 E CA -0.666 55.702 56.400 -0.054 0.000 0.754 208 E CB 1.778 31.450 29.700 -0.047 0.000 1.201 208 E HN 0.303 nan 8.360 nan 0.000 0.425 209 I N 3.833 124.325 120.570 -0.130 0.000 2.354 209 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 209 I C -0.353 175.594 176.117 -0.283 0.000 0.989 209 I CA -0.703 60.473 61.300 -0.207 0.000 1.188 209 I CB 1.511 39.346 38.000 -0.275 0.000 1.342 209 I HN 0.309 nan 8.210 nan 0.000 0.457 210 K N 5.608 125.858 120.400 -0.251 0.000 2.389 210 K HA 0.602 4.922 4.320 -0.000 0.000 0.261 210 K C -0.046 176.405 176.600 -0.248 0.000 1.014 210 K CA -0.185 55.952 56.287 -0.250 0.000 0.920 210 K CB 1.692 34.112 32.500 -0.134 0.000 1.149 210 K HN 0.744 nan 8.250 nan 0.000 0.444 211 A N 3.140 125.766 122.820 -0.323 0.000 2.592 211 A HA 0.179 4.499 4.320 -0.000 0.000 0.290 211 A C 0.376 177.998 177.584 0.063 0.000 0.998 211 A CA -0.309 51.608 52.037 -0.201 0.000 0.983 211 A CB -0.042 18.593 19.000 -0.609 0.000 1.240 211 A HN 0.591 nan 8.150 nan 0.000 0.535 212 F N 1.024 120.991 119.950 0.029 0.000 2.269 212 F HA -0.059 4.468 4.527 -0.000 0.000 0.301 212 F C 0.910 176.796 175.800 0.144 0.000 1.082 212 F CA 1.270 59.318 58.000 0.079 0.000 1.360 212 F CB 0.127 39.127 39.000 0.000 0.000 1.041 212 F HN 0.239 nan 8.300 nan 0.000 0.512 213 D N -1.451 119.131 120.400 0.304 0.000 2.427 213 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 213 D C -0.160 176.283 176.300 0.239 0.000 1.157 213 D CA 0.230 54.380 54.000 0.250 0.000 0.828 213 D CB -0.148 40.745 40.800 0.155 0.000 0.974 213 D HN 0.049 nan 8.370 nan 0.000 0.498 214 C N 1.867 121.326 119.300 0.266 0.000 2.250 214 C HA 0.300 4.760 4.460 -0.000 0.000 0.319 214 C C 0.240 175.330 174.990 0.166 0.000 1.124 214 C CA -0.749 58.391 59.018 0.203 0.000 1.527 214 C CB -0.665 27.202 27.740 0.213 0.000 2.001 214 C HN 0.196 nan 8.230 nan 0.000 0.435 215 Q N 4.225 124.038 119.800 0.021 0.000 2.324 215 Q HA 0.514 4.854 4.340 -0.000 0.000 0.257 215 Q C -0.052 175.816 176.000 -0.220 0.000 1.080 215 Q CA -0.020 55.565 55.803 -0.364 0.000 0.907 215 Q CB 0.755 29.274 28.738 -0.366 0.000 1.274 215 Q HN 0.915 nan 8.270 nan 0.000 0.434 216 A N 4.365 127.066 122.820 -0.199 0.000 2.312 216 A HA 0.306 4.626 4.320 -0.000 0.000 0.326 216 A C 0.540 178.046 177.584 -0.131 0.000 1.172 216 A CA -0.640 51.334 52.037 -0.105 0.000 0.821 216 A CB 1.232 20.217 19.000 -0.025 0.000 1.166 216 A HN 1.048 nan 8.150 nan 0.000 0.493 217 R N 0.893 121.336 120.500 -0.095 0.000 2.055 217 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 217 R C -0.151 176.118 176.300 -0.051 0.000 1.135 217 R CA 1.232 57.290 56.100 -0.071 0.000 0.959 217 R CB -0.048 30.220 30.300 -0.054 0.000 0.854 217 R HN 0.679 nan 8.270 nan 0.000 0.431 218 K N 0.015 120.380 120.400 -0.059 0.000 2.324 218 K HA 0.536 4.856 4.320 -0.000 0.000 0.253 218 K C -1.559 174.996 176.600 -0.075 0.000 0.932 218 K CA -0.642 55.612 56.287 -0.055 0.000 0.799 218 K CB 2.293 34.759 32.500 -0.057 0.000 1.154 218 K HN 0.189 nan 8.250 nan 0.000 0.425 219 A N 2.197 124.984 122.820 -0.055 0.000 2.414 219 A HA 0.418 4.738 4.320 -0.000 0.000 0.306 219 A C -1.310 176.241 177.584 -0.056 0.000 1.054 219 A CA -0.651 51.344 52.037 -0.071 0.000 0.724 219 A CB 1.489 20.510 19.000 0.035 0.000 1.267 219 A HN 0.794 nan 8.150 nan 0.000 0.418 220 E N 1.070 121.217 120.200 -0.089 0.000 2.187 220 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 220 E C -1.513 175.086 176.600 -0.001 0.000 0.896 220 E CA -0.464 55.906 56.400 -0.051 0.000 0.766 220 E CB 1.313 30.971 29.700 -0.069 0.000 1.142 220 E HN 0.686 nan 8.360 nan 0.000 0.408 221 C N 4.455 123.779 119.300 0.039 0.000 2.369 221 C HA 0.552 5.012 4.460 -0.000 0.000 0.322 221 C C -0.644 174.367 174.990 0.034 0.000 1.258 221 C CA -0.977 58.093 59.018 0.087 0.000 1.487 221 C CB 0.341 28.138 27.740 0.094 0.000 2.165 221 C HN 0.659 nan 8.230 nan 0.000 0.483 222 N N 2.996 121.719 118.700 0.038 0.000 2.346 222 N HA 0.626 5.366 4.740 -0.000 0.000 0.289 222 N C -1.345 174.171 175.510 0.010 0.000 1.027 222 N CA -0.263 52.795 53.050 0.013 0.000 0.864 222 N CB 1.985 40.476 38.487 0.007 0.000 1.370 222 N HN 0.567 nan 8.380 nan 0.000 0.481 223 I N 1.185 121.753 120.570 -0.005 0.000 2.466 223 I HA 0.504 4.674 4.170 -0.000 0.000 0.289 223 I C -0.309 175.801 176.117 -0.011 0.000 1.026 223 I CA -0.921 60.372 61.300 -0.011 0.000 1.078 223 I CB 1.968 39.954 38.000 -0.025 0.000 1.249 223 I HN 0.399 nan 8.210 nan 0.000 0.429 224 A N 4.578 127.393 122.820 -0.009 0.000 2.303 224 A HA 0.810 5.130 4.320 -0.000 0.000 0.320 224 A C 0.118 177.696 177.584 -0.010 0.000 1.192 224 A CA 0.043 52.075 52.037 -0.009 0.000 0.821 224 A CB 1.502 20.498 19.000 -0.007 0.000 1.188 224 A HN 0.891 nan 8.150 nan 0.000 0.492 225 S N 1.180 116.875 115.700 -0.009 0.000 3.886 225 S HA -0.217 4.253 4.470 -0.000 0.000 0.631 225 S C 1.075 175.669 174.600 -0.010 0.000 2.088 225 S CA 1.459 59.654 58.200 -0.009 0.000 3.080 225 S CB -1.650 61.545 63.200 -0.008 0.000 0.293 225 S HN 2.332 nan 8.310 nan 0.000 1.168 226 S N 1.222 116.916 115.700 -0.009 0.000 2.554 226 S HA 0.542 5.012 4.470 -0.000 0.000 0.226 226 S C 0.982 175.576 174.600 -0.010 0.000 0.980 226 S CA 0.623 58.819 58.200 -0.007 0.000 0.939 226 S CB 0.175 63.373 63.200 -0.003 0.000 0.832 226 S HN 1.397 nan 8.310 nan 0.000 0.486 227 G N 0.641 109.432 108.800 -0.015 0.000 2.611 227 G HA2 0.519 4.479 3.960 -0.000 0.000 0.273 227 G HA3 0.519 4.479 3.960 -0.000 0.000 0.273 227 G C -0.670 174.210 174.900 -0.032 0.000 1.305 227 G CA -0.527 44.562 45.100 -0.020 0.000 1.010 227 G HN 0.429 nan 8.290 nan 0.000 0.509 228 E N -1.326 118.850 120.200 -0.039 0.000 2.314 228 E HA 0.488 4.838 4.350 -0.000 0.000 0.272 228 E C -1.070 175.475 176.600 -0.092 0.000 0.884 228 E CA -0.487 55.878 56.400 -0.058 0.000 0.753 228 E CB 2.375 32.084 29.700 0.015 0.000 1.213 228 E HN 0.300 nan 8.360 nan 0.000 0.432 229 I N 1.589 122.075 120.570 -0.139 0.000 2.498 229 I HA 0.316 4.486 4.170 -0.000 0.000 0.290 229 I C -0.733 175.257 176.117 -0.212 0.000 1.032 229 I CA -0.647 60.543 61.300 -0.183 0.000 1.073 229 I CB 2.246 40.164 38.000 -0.137 0.000 1.251 229 I HN 0.296 nan 8.210 nan 0.000 0.426 230 S N 4.904 120.388 115.700 -0.361 0.000 2.530 230 S HA 0.605 5.075 4.470 -0.000 0.000 0.322 230 S C -0.696 173.597 174.600 -0.512 0.000 1.085 230 S CA -0.576 57.231 58.200 -0.655 0.000 1.096 230 S CB 1.971 64.347 63.200 -1.373 0.000 0.988 230 S HN 0.402 nan 8.310 nan 0.000 0.466 231 V N 4.379 124.247 119.914 -0.077 0.000 2.962 231 V HA 0.718 4.838 4.120 -0.000 0.000 0.313 231 V C -2.160 174.244 176.094 0.517 0.000 1.099 231 V CA -0.697 61.717 62.300 0.190 0.000 0.971 231 V CB 2.165 34.129 31.823 0.235 0.000 1.028 231 V HN 0.824 nan 8.190 nan 0.000 0.430 232 Y N 5.353 125.843 120.300 0.317 0.000 2.332 232 Y HA 0.845 5.395 4.550 0.000 0.000 0.326 232 Y C -0.366 175.664 175.900 0.217 0.000 0.978 232 Y CA -1.043 57.227 58.100 0.284 0.000 1.205 232 Y CB 1.208 39.817 38.460 0.248 0.000 1.131 232 Y HN 0.931 nan 8.280 nan 0.000 0.462 233 A N 3.583 126.608 122.820 0.341 0.000 2.371 233 A HA 0.554 4.874 4.320 -0.000 0.000 0.311 233 A C 0.544 178.195 177.584 0.111 0.000 1.068 233 A CA -0.035 52.067 52.037 0.107 0.000 0.744 233 A CB 0.969 20.038 19.000 0.114 0.000 1.239 233 A HN 0.835 nan 8.150 nan 0.000 0.435 234 T N -1.003 113.546 114.554 -0.008 0.000 3.037 234 T HA 0.081 4.431 4.350 -0.000 0.000 0.252 234 T C 1.261 175.988 174.700 0.045 0.000 1.073 234 T CA 1.175 63.297 62.100 0.038 0.000 1.091 234 T CB 0.134 68.985 68.868 -0.027 0.000 0.935 234 T HN 0.617 nan 8.240 nan 0.000 0.488 235 Q N -0.624 119.188 119.800 0.019 0.000 2.644 235 Q HA 0.372 4.712 4.340 -0.000 0.000 0.220 235 Q C -0.563 175.444 176.000 0.011 0.000 0.866 235 Q CA 0.013 55.826 55.803 0.015 0.000 0.915 235 Q CB 0.990 29.727 28.738 -0.002 0.000 1.191 235 Q HN 0.318 nan 8.270 nan 0.000 0.641 236 I N 2.369 122.937 120.570 -0.004 0.000 2.466 236 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 236 I C -1.258 174.843 176.117 -0.027 0.000 1.026 236 I CA -0.772 60.517 61.300 -0.018 0.000 1.078 236 I CB 1.742 39.727 38.000 -0.025 0.000 1.249 236 I HN 0.193 nan 8.210 nan 0.000 0.429 237 L N 6.376 127.568 121.223 -0.052 0.000 2.376 237 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 237 L C -0.943 175.870 176.870 -0.094 0.000 0.987 237 L CA -0.077 54.716 54.840 -0.079 0.000 0.828 237 L CB 1.519 43.485 42.059 -0.155 0.000 1.249 237 L HN 0.420 nan 8.230 nan 0.000 0.409 238 D N 4.504 124.864 120.400 -0.067 0.000 2.427 238 D HA 0.622 5.262 4.640 -0.000 0.000 0.226 238 D C -1.003 175.266 176.300 -0.053 0.000 1.076 238 D CA -0.052 53.913 54.000 -0.059 0.000 0.849 238 D CB 1.583 42.356 40.800 -0.045 0.000 1.052 238 D HN 0.699 nan 8.370 nan 0.000 0.515 239 A N 4.427 127.207 122.820 -0.067 0.000 2.267 239 A HA 0.552 4.872 4.320 -0.000 0.000 0.315 239 A C -0.600 176.961 177.584 -0.038 0.000 1.297 239 A CA -0.828 51.175 52.037 -0.057 0.000 0.865 239 A CB 0.495 19.439 19.000 -0.094 0.000 1.165 239 A HN 0.529 nan 8.150 nan 0.000 0.513 240 N N 2.396 121.082 118.700 -0.025 0.000 2.346 240 N HA 0.571 5.311 4.740 -0.000 0.000 0.289 240 N C -1.378 174.121 175.510 -0.017 0.000 1.027 240 N CA -0.147 52.892 53.050 -0.020 0.000 0.864 240 N CB 2.050 40.528 38.487 -0.016 0.000 1.370 240 N HN 0.553 nan 8.380 nan 0.000 0.481 241 I N 1.209 121.769 120.570 -0.017 0.000 2.533 241 I HA 0.376 4.546 4.170 -0.000 0.000 0.290 241 I C -0.601 175.508 176.117 -0.013 0.000 1.056 241 I CA -0.996 60.293 61.300 -0.018 0.000 1.057 241 I CB 2.498 40.485 38.000 -0.023 0.000 1.240 241 I HN 0.023 nan 8.210 nan 0.000 0.423 242 V N 5.318 125.225 119.914 -0.012 0.000 2.340 242 V HA 0.883 5.003 4.120 -0.000 0.000 0.277 242 V C 0.380 176.468 176.094 -0.009 0.000 1.017 242 V CA -0.087 62.208 62.300 -0.009 0.000 0.820 242 V CB 0.559 32.377 31.823 -0.008 0.000 1.028 242 V HN 1.134 nan 8.190 nan 0.000 0.436 243 G N 3.946 112.741 108.800 -0.008 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 0.361 175.256 174.900 -0.007 0.000 1.312 243 G CA 0.034 45.130 45.100 -0.007 0.000 1.050 243 G HN 1.050 nan 8.290 nan 0.000 0.474 244 S N -0.238 115.458 115.700 -0.006 0.000 2.556 244 S HA 0.517 4.987 4.470 -0.000 0.000 0.216 244 S C 1.347 175.943 174.600 -0.008 0.000 0.970 244 S CA 1.014 59.212 58.200 -0.004 0.000 0.912 244 S CB 0.233 63.433 63.200 -0.000 0.000 0.790 244 S HN 1.854 nan 8.310 nan 0.000 0.504 245 G N 0.804 109.594 108.800 -0.016 0.000 2.653 245 G HA2 0.492 4.452 3.960 -0.000 0.000 0.265 245 G HA3 0.492 4.452 3.960 -0.000 0.000 0.265 245 G C -0.653 174.215 174.900 -0.052 0.000 1.237 245 G CA -0.614 44.469 45.100 -0.029 0.000 0.946 245 G HN 0.480 nan 8.290 nan 0.000 0.522 246 E N -1.019 119.121 120.200 -0.101 0.000 2.275 246 E HA 0.366 4.716 4.350 -0.000 0.000 0.270 246 E C -1.048 175.327 176.600 -0.375 0.000 0.882 246 E CA -0.470 55.803 56.400 -0.212 0.000 0.758 246 E CB 2.583 32.156 29.700 -0.210 0.000 1.195 246 E HN 0.278 nan 8.360 nan 0.000 0.419 247 I N 3.407 123.777 120.570 -0.334 0.000 2.362 247 I HA 0.261 4.431 4.170 -0.000 0.000 0.289 247 I C -0.476 175.473 176.117 -0.279 0.000 0.994 247 I CA -0.761 60.371 61.300 -0.279 0.000 1.158 247 I CB 0.811 38.766 38.000 -0.075 0.000 1.315 247 I HN 0.360 nan 8.210 nan 0.000 0.451 248 H N 6.558 125.694 119.070 0.110 0.000 2.481 248 H HA 0.395 4.951 4.556 -0.000 0.000 0.333 248 H C -1.207 174.344 175.328 0.372 0.000 1.066 248 H CA -0.560 55.615 56.048 0.210 0.000 1.209 248 H CB 1.488 31.365 29.762 0.191 0.000 1.445 248 H HN 0.543 nan 8.280 nan 0.000 0.488 249 Y N 0.677 121.191 120.300 0.356 0.000 2.512 249 Y HA 0.552 5.102 4.550 -0.000 0.000 0.348 249 Y C -0.803 175.254 175.900 0.262 0.000 0.990 249 Y CA -1.223 57.081 58.100 0.340 0.000 1.033 249 Y CB 1.670 40.253 38.460 0.205 0.000 1.259 249 Y HN 0.554 nan 8.280 nan 0.000 0.461 250 K N 1.966 122.553 120.400 0.311 0.000 2.346 250 K HA 0.947 5.267 4.320 -0.000 0.000 0.238 250 K C -0.129 176.616 176.600 0.242 0.000 1.039 250 K CA -0.811 55.477 56.287 0.002 0.000 0.861 250 K CB 1.926 34.223 32.500 -0.340 0.000 1.278 250 K HN 1.595 nan 8.250 nan 0.000 0.460 251 G N 0.383 109.254 108.800 0.119 0.000 2.710 251 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.668 251 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.668 251 G C -1.383 173.656 174.900 0.232 0.000 1.320 251 G CA -0.322 44.965 45.100 0.311 0.000 0.860 251 G HN 0.682 nan 8.290 nan 0.000 0.538 252 D N 1.691 122.217 120.400 0.211 0.000 2.943 252 D HA 0.321 4.961 4.640 -0.000 0.000 0.347 252 D C -1.840 174.556 176.300 0.159 0.000 1.305 252 D CA -0.529 53.575 54.000 0.173 0.000 0.870 252 D CB 1.156 42.022 40.800 0.110 0.000 1.081 252 D HN 0.400 nan 8.370 nan 0.000 0.492 253 P HA 0.193 nan 4.420 nan 0.000 0.277 253 P C -0.163 177.179 177.300 0.071 0.000 1.271 253 P CA -0.340 62.822 63.100 0.103 0.000 0.795 253 P CB 1.552 33.300 31.700 0.081 0.000 1.101 254 E N 0.340 120.558 120.200 0.030 0.000 2.180 254 E HA 0.278 4.628 4.350 -0.000 0.000 0.283 254 E C -0.212 176.368 176.600 -0.033 0.000 1.061 254 E CA -0.307 56.099 56.400 0.009 0.000 0.861 254 E CB 0.380 30.083 29.700 0.005 0.000 1.056 254 E HN 0.362 nan 8.360 nan 0.000 0.407 255 I N 2.492 123.027 120.570 -0.059 0.000 2.353 255 I HA 0.131 4.301 4.170 -0.000 0.000 0.293 255 I C -0.621 175.447 176.117 -0.081 0.000 0.992 255 I CA -0.306 60.911 61.300 -0.138 0.000 1.268 255 I CB 0.995 38.824 38.000 -0.285 0.000 1.387 255 I HN 0.372 nan 8.210 nan 0.000 0.478 256 S N 7.227 122.878 115.700 -0.081 0.000 2.429 256 S HA 0.450 4.920 4.470 -0.000 0.000 0.302 256 S C -0.700 173.865 174.600 -0.059 0.000 1.115 256 S CA -0.780 57.388 58.200 -0.053 0.000 1.095 256 S CB 1.160 64.335 63.200 -0.041 0.000 0.987 256 S HN 0.475 nan 8.310 nan 0.000 0.474 257 K N 1.647 122.023 120.400 -0.041 0.000 2.221 257 K HA 0.644 4.964 4.320 -0.000 0.000 0.258 257 K C -0.609 175.978 176.600 -0.021 0.000 0.944 257 K CA -0.573 55.694 56.287 -0.034 0.000 0.823 257 K CB 1.794 34.284 32.500 -0.017 0.000 1.113 257 K HN 0.497 nan 8.250 nan 0.000 0.431 258 S N 3.883 119.571 115.700 -0.020 0.000 2.706 258 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 258 S C -0.949 173.644 174.600 -0.012 0.000 1.163 258 S CA -0.671 57.521 58.200 -0.014 0.000 1.042 258 S CB 0.236 63.426 63.200 -0.015 0.000 1.079 258 S HN 0.552 nan 8.310 nan 0.000 0.474 262 S N -0.743 114.958 115.700 0.001 0.000 2.603 262 S HA 0.382 4.852 4.470 -0.000 0.000 0.220 262 S C 1.326 175.928 174.600 0.004 0.000 0.967 262 S CA 0.748 58.950 58.200 0.004 0.000 0.920 262 S CB -0.166 63.036 63.200 0.004 0.000 0.773 262 S HN 1.374 nan 8.310 nan 0.000 0.529 263 G N 1.295 110.095 108.800 -0.000 0.000 2.631 263 G HA2 0.477 4.437 3.960 -0.000 0.000 0.271 263 G HA3 0.477 4.437 3.960 -0.000 0.000 0.271 263 G C -0.271 174.629 174.900 -0.000 0.000 1.302 263 G CA 0.081 45.179 45.100 -0.005 0.000 1.002 263 G HN 1.001 nan 8.290 nan 0.000 0.519 264 S N -1.911 113.784 115.700 -0.007 0.000 2.565 264 S HA 0.655 5.125 4.470 -0.000 0.000 0.269 264 S C -1.127 173.471 174.600 -0.004 0.000 1.153 264 S CA -0.891 57.314 58.200 0.007 0.000 0.835 264 S CB 1.509 64.725 63.200 0.027 0.000 1.122 264 S HN 0.577 nan 8.310 nan 0.000 0.462 265 I N 2.465 123.057 120.570 0.038 0.000 2.509 265 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 265 I C -1.061 175.143 176.117 0.145 0.000 1.020 265 I CA -0.616 60.733 61.300 0.082 0.000 1.088 265 I CB 2.023 40.084 38.000 0.102 0.000 1.267 265 I HN 0.877 nan 8.210 nan 0.000 0.430 266 N N 5.330 124.151 118.700 0.203 0.000 2.308 266 N HA 0.294 5.034 4.740 -0.000 0.000 0.283 266 N C -1.648 173.887 175.510 0.042 0.000 1.105 266 N CA -0.947 52.195 53.050 0.153 0.000 0.840 266 N CB 2.577 41.154 38.487 0.149 0.000 1.633 266 N HN 0.483 nan 8.380 nan 0.000 0.476 267 K N 1.305 121.587 120.400 -0.196 0.000 2.172 267 K HA 0.475 4.795 4.320 -0.000 0.000 0.276 267 K C -0.295 176.131 176.600 -0.289 0.000 1.013 267 K CA -0.637 55.280 56.287 -0.616 0.000 0.913 267 K CB 1.045 33.133 32.500 -0.687 0.000 1.055 267 K HN 0.521 nan 8.250 nan 0.000 0.461 268 V N -0.978 118.766 119.914 -0.284 0.000 3.046 268 V HA 0.555 4.675 4.120 -0.000 0.000 0.316 268 V C -0.237 175.698 176.094 -0.265 0.000 1.104 268 V CA -1.089 61.080 62.300 -0.220 0.000 1.006 268 V CB 1.554 33.253 31.823 -0.207 0.000 1.058 268 V HN 0.544 nan 8.190 nan 0.000 0.440 269 K N 0.000 120.261 120.400 -0.231 0.000 2.780 269 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 269 K CA 0.000 56.149 56.287 -0.231 0.000 0.838 269 K CB 0.000 32.403 32.500 -0.163 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543