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 1yt5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKIAILYREE REKEGEFLKE KISKEHEVIE FGEANAPGRV TADLIVVVGG DATA SEQUENCE DGTVLKAAKK AADGTPMVGF KAGRLGFLTS YTLDEIDRFL EDLRNWNFRE DATA SEQUENCE ETRWFIQIES ELGNHLALND VTLERDLSGK MVEIEVEVEH HSSMWFFADG DATA SEQUENCE VVISTPTGST AYSLSIGGPI IFPECEVLEI SPIAPQFFLT RSVVIPSNFK DATA SEQUENCE VVVESQRDIN MLVDGVLTGK TKRIEVKKSR RYVRILRPPE YDYVTVIRDK DATA SEQUENCE LGYGRR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.391 176.300 0.152 0.000 1.140 1 M CA 0.000 55.419 55.300 0.198 0.000 0.988 1 M CB 0.000 32.728 32.600 0.214 0.000 1.302 2 K N 2.645 123.106 120.400 0.101 0.000 2.267 2 K HA 0.648 4.968 4.320 -0.001 0.000 0.282 2 K C -1.301 175.349 176.600 0.084 0.000 1.078 2 K CA 0.074 56.411 56.287 0.084 0.000 0.903 2 K CB 0.505 33.042 32.500 0.062 0.000 1.111 2 K HN 0.386 nan 8.250 nan 0.000 0.475 3 I N 2.442 123.066 120.570 0.089 0.000 2.433 3 I HA 0.356 4.526 4.170 -0.001 0.000 0.292 3 I C -0.256 175.918 176.117 0.095 0.000 1.001 3 I CA -0.903 60.450 61.300 0.089 0.000 1.119 3 I CB 2.009 40.060 38.000 0.085 0.000 1.289 3 I HN 0.546 nan 8.210 nan 0.000 0.438 4 A N 7.490 130.364 122.820 0.090 0.000 2.301 4 A HA 0.814 5.133 4.320 -0.001 0.000 0.312 4 A C -0.586 177.067 177.584 0.114 0.000 1.182 4 A CA -0.393 51.702 52.037 0.096 0.000 0.826 4 A CB 0.539 19.577 19.000 0.064 0.000 1.134 4 A HN 0.686 nan 8.150 nan 0.000 0.501 5 I N 2.948 123.618 120.570 0.166 0.000 2.410 5 I HA 0.320 4.489 4.170 -0.001 0.000 0.286 5 I C -0.921 175.281 176.117 0.142 0.000 1.009 5 I CA -0.135 61.287 61.300 0.203 0.000 1.111 5 I CB 1.451 39.662 38.000 0.352 0.000 1.262 5 I HN 0.491 nan 8.210 nan 0.000 0.443 6 L N 7.402 128.659 121.223 0.058 0.000 2.346 6 L HA 0.548 4.887 4.340 -0.001 0.000 0.276 6 L C -1.046 175.808 176.870 -0.027 0.000 1.006 6 L CA -0.922 53.861 54.840 -0.094 0.000 0.817 6 L CB 1.522 43.522 42.059 -0.099 0.000 1.272 6 L HN 0.474 nan 8.230 nan 0.000 0.421 7 Y N 0.148 120.368 120.300 -0.133 0.000 2.536 7 Y HA 0.644 5.194 4.550 -0.001 0.000 0.347 7 Y C -0.199 175.659 175.900 -0.071 0.000 1.000 7 Y CA -1.551 56.497 58.100 -0.086 0.000 1.051 7 Y CB 0.951 39.349 38.460 -0.103 0.000 1.259 7 Y HN 0.501 nan 8.280 nan 0.000 0.468 8 R N 2.297 122.872 120.500 0.126 0.000 2.570 8 R HA 0.004 4.344 4.340 -0.001 0.000 0.277 8 R C 0.982 177.390 176.300 0.180 0.000 1.039 8 R CA 0.235 56.387 56.100 0.087 0.000 1.065 8 R CB 0.596 30.943 30.300 0.079 0.000 0.964 8 R HN 1.094 nan 8.270 nan 0.000 0.428 9 E N 2.611 122.869 120.200 0.096 0.000 2.095 9 E HA -0.283 4.066 4.350 -0.001 0.000 0.212 9 E C 0.541 177.213 176.600 0.119 0.000 1.044 9 E CA 1.986 58.454 56.400 0.112 0.000 0.857 9 E CB 0.077 29.805 29.700 0.046 0.000 0.764 9 E HN 0.669 nan 8.360 nan 0.000 0.462 10 E N -0.215 120.031 120.200 0.076 0.000 2.505 10 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 10 E C 0.579 177.208 176.600 0.048 0.000 1.111 10 E CA 0.223 56.654 56.400 0.051 0.000 0.887 10 E CB 0.220 29.941 29.700 0.035 0.000 0.913 10 E HN 0.117 nan 8.360 nan 0.000 0.517 11 R N -0.229 120.316 120.500 0.074 0.000 2.592 11 R HA 0.118 4.457 4.340 -0.001 0.000 0.439 11 R C 1.028 177.281 176.300 -0.079 0.000 0.995 11 R CA -0.091 56.034 56.100 0.043 0.000 1.141 11 R CB 0.281 30.636 30.300 0.093 0.000 1.495 11 R HN 0.191 nan 8.270 nan 0.000 0.579 12 E N 2.016 122.096 120.200 -0.200 0.000 2.065 12 E HA -0.224 4.125 4.350 -0.001 0.000 0.201 12 E C 1.134 177.577 176.600 -0.262 0.000 1.016 12 E CA 1.601 57.667 56.400 -0.557 0.000 0.818 12 E CB 0.252 29.767 29.700 -0.308 0.000 0.749 12 E HN 0.190 nan 8.360 nan 0.000 0.453 13 K N 0.228 120.567 120.400 -0.102 0.000 2.034 13 K HA -0.256 4.063 4.320 -0.001 0.000 0.214 13 K C 2.148 178.758 176.600 0.016 0.000 1.051 13 K CA 2.123 58.391 56.287 -0.031 0.000 0.931 13 K CB -0.148 32.337 32.500 -0.025 0.000 0.715 13 K HN 0.061 nan 8.250 nan 0.000 0.446 14 E N -0.460 119.752 120.200 0.019 0.000 2.077 14 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 14 E C 2.003 178.678 176.600 0.124 0.000 0.989 14 E CA 1.340 57.799 56.400 0.099 0.000 0.800 14 E CB -0.391 29.360 29.700 0.084 0.000 0.746 14 E HN 0.478 nan 8.360 nan 0.000 0.452 15 G N 0.656 109.488 108.800 0.053 0.000 2.446 15 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.217 15 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.217 15 G C 1.349 176.396 174.900 0.245 0.000 1.168 15 G CA 0.956 46.166 45.100 0.182 0.000 0.771 15 G HN 0.255 nan 8.290 nan 0.000 0.551 16 E N -0.562 119.723 120.200 0.142 0.000 2.110 16 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 16 E C 2.042 178.641 176.600 -0.003 0.000 0.988 16 E CA 0.606 56.988 56.400 -0.030 0.000 0.804 16 E CB -0.215 29.473 29.700 -0.020 0.000 0.745 16 E HN 0.427 nan 8.360 nan 0.000 0.458 17 F N 1.510 121.413 119.950 -0.078 0.000 2.069 17 F HA -0.208 4.318 4.527 -0.001 0.000 0.298 17 F C 1.806 177.546 175.800 -0.101 0.000 1.113 17 F CA 1.461 59.412 58.000 -0.082 0.000 1.214 17 F CB -0.405 38.552 39.000 -0.072 0.000 0.978 17 F HN -0.074 nan 8.300 nan 0.000 0.474 18 L N 0.058 121.078 121.223 -0.338 0.000 2.191 18 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 18 L C 2.553 179.254 176.870 -0.282 0.000 1.103 18 L CA 1.605 56.162 54.840 -0.471 0.000 0.769 18 L CB -0.689 41.152 42.059 -0.362 0.000 0.908 18 L HN 0.176 nan 8.230 nan 0.000 0.438 19 K N 0.446 120.725 120.400 -0.201 0.000 2.062 19 K HA -0.221 4.098 4.320 -0.001 0.000 0.205 19 K C 2.066 178.553 176.600 -0.188 0.000 1.051 19 K CA 1.288 57.447 56.287 -0.213 0.000 0.941 19 K CB 0.056 32.299 32.500 -0.428 0.000 0.719 19 K HN 0.261 nan 8.250 nan 0.000 0.440 20 E N 0.604 120.693 120.200 -0.184 0.000 2.038 20 E HA -0.258 4.091 4.350 -0.001 0.000 0.195 20 E C 1.722 178.239 176.600 -0.139 0.000 1.000 20 E CA 1.287 57.609 56.400 -0.131 0.000 0.803 20 E CB 0.100 29.758 29.700 -0.069 0.000 0.750 20 E HN 0.044 nan 8.360 nan 0.000 0.448 21 K N 0.610 120.868 120.400 -0.237 0.000 2.020 21 K HA -0.146 4.173 4.320 -0.001 0.000 0.212 21 K C 2.235 178.774 176.600 -0.102 0.000 1.050 21 K CA 1.447 57.605 56.287 -0.215 0.000 0.929 21 K CB -0.635 31.625 32.500 -0.401 0.000 0.714 21 K HN 0.344 nan 8.250 nan 0.000 0.443 22 I N 0.716 121.236 120.570 -0.083 0.000 2.315 22 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 22 I C 2.044 178.204 176.117 0.071 0.000 1.117 22 I CA 0.804 62.133 61.300 0.049 0.000 1.404 22 I CB -0.228 37.803 38.000 0.052 0.000 1.071 22 I HN 0.004 nan 8.210 nan 0.000 0.419 23 S N 0.659 116.357 115.700 -0.003 0.000 2.420 23 S HA -0.178 4.292 4.470 -0.001 0.000 0.237 23 S C 1.925 176.513 174.600 -0.020 0.000 1.023 23 S CA 1.117 59.311 58.200 -0.010 0.000 0.991 23 S CB -0.204 62.967 63.200 -0.049 0.000 0.792 23 S HN 0.362 nan 8.310 nan 0.000 0.488 24 K N 0.963 121.345 120.400 -0.030 0.000 2.097 24 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 24 K C 1.639 178.192 176.600 -0.078 0.000 1.049 24 K CA 1.248 57.508 56.287 -0.046 0.000 0.933 24 K CB -0.114 32.361 32.500 -0.043 0.000 0.717 24 K HN 0.618 nan 8.250 nan 0.000 0.442 25 E N -0.900 119.231 120.200 -0.115 0.000 2.514 25 E HA 0.091 4.441 4.350 -0.001 0.000 0.215 25 E C 0.448 176.726 176.600 -0.535 0.000 0.946 25 E CA 0.082 56.286 56.400 -0.326 0.000 1.038 25 E CB 0.527 29.945 29.700 -0.470 0.000 1.069 25 E HN 0.298 nan 8.360 nan 0.000 0.503 26 H N 0.708 119.775 119.070 -0.004 0.000 2.894 26 H HA 0.344 4.899 4.556 -0.001 0.000 0.368 26 H C -0.977 174.358 175.328 0.011 0.000 1.181 26 H CA -0.711 55.346 56.048 0.013 0.000 1.146 26 H CB 2.101 31.884 29.762 0.034 0.000 1.839 26 H HN -0.034 nan 8.280 nan 0.000 0.557 27 E N 1.621 121.911 120.200 0.150 0.000 2.194 27 E HA 0.289 4.638 4.350 -0.001 0.000 0.284 27 E C -0.928 175.729 176.600 0.094 0.000 1.035 27 E CA -0.571 55.882 56.400 0.088 0.000 0.836 27 E CB 0.798 30.538 29.700 0.066 0.000 1.070 27 E HN 0.203 nan 8.360 nan 0.000 0.401 28 V N 7.381 127.335 119.914 0.067 0.000 2.385 28 V HA 0.083 4.202 4.120 -0.001 0.000 0.269 28 V C 0.908 177.043 176.094 0.070 0.000 1.043 28 V CA -0.102 62.239 62.300 0.070 0.000 0.906 28 V CB 0.542 32.388 31.823 0.038 0.000 0.995 28 V HN 0.711 nan 8.190 nan 0.000 0.467 29 I N 1.803 122.422 120.570 0.082 0.000 3.708 29 I HA 0.455 4.625 4.170 -0.001 0.000 0.302 29 I C 0.673 176.842 176.117 0.086 0.000 1.255 29 I CA 0.640 61.983 61.300 0.072 0.000 1.362 29 I CB 0.254 38.290 38.000 0.061 0.000 1.100 29 I HN 0.593 nan 8.210 nan 0.000 0.434 30 E N 0.394 120.663 120.200 0.116 0.000 2.331 30 E HA 0.547 4.896 4.350 -0.001 0.000 0.275 30 E C -1.889 174.855 176.600 0.241 0.000 0.895 30 E CA -0.810 55.669 56.400 0.133 0.000 0.753 30 E CB 2.139 31.886 29.700 0.078 0.000 1.216 30 E HN 0.108 nan 8.360 nan 0.000 0.434 31 F N 3.481 123.466 119.950 0.058 0.000 2.730 31 F HA 0.719 5.245 4.527 -0.001 0.000 0.335 31 F C -0.644 175.235 175.800 0.131 0.000 1.212 31 F CA 0.175 58.243 58.000 0.113 0.000 1.016 31 F CB 1.508 40.580 39.000 0.121 0.000 1.290 31 F HN 0.568 nan 8.300 nan 0.000 0.495 32 G N 4.028 112.558 108.800 -0.450 0.000 2.342 32 G HA2 0.250 4.209 3.960 -0.001 0.000 0.297 32 G HA3 0.250 4.209 3.960 -0.001 0.000 0.297 32 G C -1.714 172.549 174.900 -1.062 0.000 1.313 32 G CA -0.983 43.756 45.100 -0.601 0.000 0.830 32 G HN 0.490 nan 8.290 nan 0.000 0.506 33 E N 0.086 119.770 120.200 -0.859 0.000 2.376 33 E HA 0.380 4.729 4.350 -0.001 0.000 0.266 33 E C 1.359 177.695 176.600 -0.439 0.000 1.009 33 E CA 0.343 56.287 56.400 -0.761 0.000 0.902 33 E CB 1.538 30.994 29.700 -0.406 0.000 0.972 33 E HN 0.617 nan 8.360 nan 0.000 0.439 34 A N 4.684 127.286 122.820 -0.364 0.000 1.969 34 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 34 A C 1.670 179.174 177.584 -0.133 0.000 1.169 34 A CA 1.202 53.123 52.037 -0.192 0.000 0.635 34 A CB -0.239 18.687 19.000 -0.123 0.000 0.810 34 A HN 0.687 nan 8.150 nan 0.000 0.445 35 N N 0.666 119.285 118.700 -0.134 0.000 2.149 35 N HA -0.094 4.645 4.740 -0.001 0.000 0.188 35 N C 1.034 176.491 175.510 -0.088 0.000 1.019 35 N CA 0.856 53.852 53.050 -0.091 0.000 0.857 35 N CB -0.406 38.032 38.487 -0.082 0.000 0.997 35 N HN 0.485 nan 8.380 nan 0.000 0.426 36 A N 3.095 125.844 122.820 -0.117 0.000 2.565 36 A HA 0.119 4.438 4.320 -0.001 0.000 0.237 36 A C -1.839 175.700 177.584 -0.074 0.000 1.053 36 A CA -0.832 51.148 52.037 -0.095 0.000 0.755 36 A CB -0.135 18.795 19.000 -0.116 0.000 0.980 36 A HN 0.136 nan 8.150 nan 0.000 0.506 37 P HA 0.419 nan 4.420 nan 0.000 0.271 37 P C 0.270 177.542 177.300 -0.047 0.000 1.233 37 P CA 0.983 64.054 63.100 -0.047 0.000 0.789 37 P CB 0.572 32.249 31.700 -0.039 0.000 0.951 38 G N -0.348 108.426 108.800 -0.043 0.000 3.055 38 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.685 38 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.685 38 G C -0.612 174.265 174.900 -0.039 0.000 1.212 38 G CA -0.858 44.219 45.100 -0.038 0.000 0.822 38 G HN 0.729 nan 8.290 nan 0.000 0.610 39 R N -0.058 120.420 120.500 -0.036 0.000 2.697 39 R HA 0.383 4.722 4.340 -0.001 0.000 0.265 39 R C 0.222 176.507 176.300 -0.025 0.000 1.009 39 R CA 0.282 56.362 56.100 -0.034 0.000 1.099 39 R CB 0.423 30.703 30.300 -0.034 0.000 0.965 39 R HN 0.635 nan 8.270 nan 0.000 0.428 40 V N 3.848 123.750 119.914 -0.021 0.000 2.407 40 V HA 0.273 4.392 4.120 -0.001 0.000 0.291 40 V C -0.533 175.559 176.094 -0.002 0.000 1.018 40 V CA -0.785 61.509 62.300 -0.010 0.000 0.842 40 V CB 1.824 33.641 31.823 -0.010 0.000 0.996 40 V HN 0.952 nan 8.190 nan 0.000 0.426 41 T N 2.542 117.099 114.554 0.005 0.000 2.795 41 T HA 0.911 5.260 4.350 -0.001 0.000 0.282 41 T C -0.059 174.656 174.700 0.024 0.000 0.980 41 T CA -0.337 61.769 62.100 0.011 0.000 1.012 41 T CB 1.950 70.824 68.868 0.009 0.000 0.936 41 T HN 1.160 nan 8.240 nan 0.000 0.457 42 A N 1.769 124.607 122.820 0.030 0.000 2.540 42 A HA 0.612 4.931 4.320 -0.001 0.000 0.291 42 A C 0.025 177.640 177.584 0.051 0.000 1.083 42 A CA -0.710 51.353 52.037 0.044 0.000 0.650 42 A CB 0.581 19.613 19.000 0.054 0.000 1.292 42 A HN 0.611 nan 8.150 nan 0.000 0.435 43 D N -0.958 119.479 120.400 0.063 0.000 2.289 43 D HA 0.213 4.852 4.640 -0.001 0.000 0.207 43 D C -0.235 176.135 176.300 0.116 0.000 0.966 43 D CA 1.408 55.453 54.000 0.075 0.000 0.868 43 D CB 0.462 41.303 40.800 0.068 0.000 0.943 43 D HN 0.303 nan 8.370 nan 0.000 0.514 44 L N 0.305 121.591 121.223 0.105 0.000 2.545 44 L HA 0.402 4.741 4.340 -0.001 0.000 0.258 44 L C -1.811 175.109 176.870 0.084 0.000 0.942 44 L CA -0.572 54.335 54.840 0.111 0.000 0.855 44 L CB 2.130 44.279 42.059 0.151 0.000 1.374 44 L HN -0.266 nan 8.230 nan 0.000 0.411 45 I N 4.282 124.890 120.570 0.062 0.000 2.474 45 I HA 0.614 4.783 4.170 -0.001 0.000 0.294 45 I C -0.833 175.313 176.117 0.049 0.000 1.005 45 I CA -0.957 60.374 61.300 0.052 0.000 1.113 45 I CB 2.066 40.084 38.000 0.030 0.000 1.289 45 I HN 0.268 nan 8.210 nan 0.000 0.436 46 V N 6.917 126.872 119.914 0.068 0.000 2.448 46 V HA 0.442 4.562 4.120 -0.001 0.000 0.295 46 V C -0.249 175.899 176.094 0.089 0.000 1.025 46 V CA -0.623 61.724 62.300 0.078 0.000 0.859 46 V CB 2.094 33.967 31.823 0.084 0.000 0.988 46 V HN 0.389 nan 8.190 nan 0.000 0.431 47 V N 5.471 125.442 119.914 0.096 0.000 2.513 47 V HA 0.596 4.715 4.120 -0.001 0.000 0.299 47 V C -0.324 175.867 176.094 0.162 0.000 1.035 47 V CA -0.720 61.636 62.300 0.093 0.000 0.889 47 V CB 1.950 33.797 31.823 0.039 0.000 0.988 47 V HN 0.608 nan 8.190 nan 0.000 0.440 48 V N 2.668 122.675 119.914 0.155 0.000 2.459 48 V HA 1.055 5.174 4.120 -0.001 0.000 0.295 48 V C 0.605 176.778 176.094 0.131 0.000 1.029 48 V CA 0.487 62.888 62.300 0.169 0.000 0.874 48 V CB 0.523 32.444 31.823 0.162 0.000 0.985 48 V HN 1.309 nan 8.190 nan 0.000 0.438 49 G N 2.993 111.860 108.800 0.112 0.000 2.439 49 G HA2 0.516 4.475 3.960 -0.001 0.000 0.186 49 G HA3 0.516 4.475 3.960 -0.001 0.000 0.186 49 G C -0.214 174.723 174.900 0.061 0.000 1.260 49 G CA 0.259 45.407 45.100 0.080 0.000 1.020 49 G HN 1.154 nan 8.290 nan 0.000 0.470 50 G N -1.447 107.379 108.800 0.043 0.000 3.217 50 G HA2 0.514 4.473 3.960 -0.001 0.000 0.213 50 G HA3 0.514 4.473 3.960 -0.001 0.000 0.213 50 G C 0.135 175.051 174.900 0.026 0.000 1.294 50 G CA 0.909 46.029 45.100 0.033 0.000 0.987 50 G HN 0.384 nan 8.290 nan 0.000 0.584 51 D N -0.038 120.381 120.400 0.031 0.000 2.144 51 D HA -0.051 4.588 4.640 -0.001 0.000 0.199 51 D C 2.495 178.809 176.300 0.023 0.000 0.984 51 D CA 1.534 55.554 54.000 0.033 0.000 0.834 51 D CB -0.617 40.224 40.800 0.068 0.000 0.955 51 D HN 0.404 nan 8.370 nan 0.000 0.465 52 G N 0.188 109.003 108.800 0.024 0.000 2.469 52 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.219 52 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.219 52 G C 1.671 176.580 174.900 0.014 0.000 1.150 52 G CA 1.649 46.759 45.100 0.017 0.000 0.763 52 G HN 0.273 nan 8.290 nan 0.000 0.561 53 T N 0.712 115.275 114.554 0.015 0.000 2.812 53 T HA -0.059 4.291 4.350 -0.001 0.000 0.264 53 T C 2.526 177.230 174.700 0.006 0.000 1.042 53 T CA 1.054 63.159 62.100 0.009 0.000 1.140 53 T CB -0.211 68.670 68.868 0.021 0.000 0.870 53 T HN 0.077 nan 8.240 nan 0.000 0.445 54 V N 1.648 121.566 119.914 0.006 0.000 2.407 54 V HA -0.107 4.012 4.120 -0.001 0.000 0.248 54 V C 2.382 178.479 176.094 0.004 0.000 1.055 54 V CA 1.234 63.531 62.300 -0.004 0.000 1.049 54 V CB -0.742 31.067 31.823 -0.022 0.000 0.662 54 V HN 0.350 nan 8.190 nan 0.000 0.455 55 L N 0.093 121.322 121.223 0.010 0.000 2.012 55 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 55 L C 2.566 179.475 176.870 0.065 0.000 1.073 55 L CA 2.052 56.911 54.840 0.032 0.000 0.748 55 L CB -0.361 41.715 42.059 0.028 0.000 0.891 55 L HN 0.236 nan 8.230 nan 0.000 0.431 56 K N -0.401 120.020 120.400 0.035 0.000 2.097 56 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 56 K C 2.120 178.731 176.600 0.019 0.000 1.050 56 K CA 1.150 57.453 56.287 0.026 0.000 0.938 56 K CB -0.404 32.095 32.500 -0.002 0.000 0.718 56 K HN 0.455 nan 8.250 nan 0.000 0.442 57 A N 1.778 124.604 122.820 0.009 0.000 1.933 57 A HA -0.133 4.187 4.320 -0.001 0.000 0.218 57 A C 2.421 180.024 177.584 0.033 0.000 1.175 57 A CA 1.842 53.882 52.037 0.003 0.000 0.628 57 A CB -0.776 18.222 19.000 -0.004 0.000 0.814 57 A HN 0.327 nan 8.150 nan 0.000 0.444 58 A N -0.412 122.451 122.820 0.071 0.000 1.972 58 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 58 A C 2.083 179.804 177.584 0.229 0.000 1.169 58 A CA 1.967 54.095 52.037 0.152 0.000 0.635 58 A CB -0.381 18.715 19.000 0.160 0.000 0.810 58 A HN 0.531 nan 8.150 nan 0.000 0.446 59 K N -0.412 120.084 120.400 0.159 0.000 2.148 59 K HA -0.058 4.262 4.320 -0.001 0.000 0.204 59 K C 1.836 178.413 176.600 -0.038 0.000 1.050 59 K CA 1.455 57.749 56.287 0.010 0.000 0.942 59 K CB -0.052 32.445 32.500 -0.005 0.000 0.724 59 K HN 0.418 nan 8.250 nan 0.000 0.446 60 K N 0.226 120.618 120.400 -0.013 0.000 2.365 60 K HA 0.116 4.435 4.320 -0.001 0.000 0.197 60 K C 0.258 176.841 176.600 -0.028 0.000 1.042 60 K CA 0.116 56.384 56.287 -0.031 0.000 0.987 60 K CB 0.420 32.901 32.500 -0.031 0.000 0.779 60 K HN 0.061 nan 8.250 nan 0.000 0.484 61 A N 1.651 124.464 122.820 -0.012 0.000 2.488 61 A HA 0.412 4.731 4.320 -0.001 0.000 0.249 61 A C 0.145 177.708 177.584 -0.035 0.000 1.083 61 A CA -0.273 51.757 52.037 -0.012 0.000 0.768 61 A CB 0.053 19.056 19.000 0.006 0.000 1.017 61 A HN 0.300 nan 8.150 nan 0.000 0.496 62 A N 3.412 126.214 122.820 -0.030 0.000 2.462 62 A HA 0.408 4.727 4.320 -0.001 0.000 0.243 62 A C 0.046 177.595 177.584 -0.059 0.000 1.076 62 A CA -0.490 51.523 52.037 -0.040 0.000 0.773 62 A CB -0.044 18.942 19.000 -0.022 0.000 1.010 62 A HN 0.830 nan 8.150 nan 0.000 0.493 63 D N 1.196 121.545 120.400 -0.085 0.000 2.583 63 D HA 0.318 4.957 4.640 -0.001 0.000 0.232 63 D C 1.329 177.576 176.300 -0.089 0.000 1.128 63 D CA 2.113 56.027 54.000 -0.143 0.000 0.859 63 D CB 0.334 41.065 40.800 -0.115 0.000 1.169 63 D HN 1.174 nan 8.370 nan 0.000 0.481 64 G N 2.125 110.850 108.800 -0.124 0.000 2.143 64 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.249 64 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.249 64 G C 0.370 175.299 174.900 0.049 0.000 0.981 64 G CA 0.274 45.390 45.100 0.027 0.000 0.665 64 G HN 0.555 nan 8.290 nan 0.000 0.528 65 T N 3.777 118.340 114.554 0.016 0.000 2.762 65 T HA 0.522 4.871 4.350 -0.001 0.000 0.303 65 T C -1.764 172.966 174.700 0.051 0.000 0.977 65 T CA -0.755 61.368 62.100 0.039 0.000 0.961 65 T CB 2.067 70.947 68.868 0.020 0.000 0.944 65 T HN 0.254 nan 8.240 nan 0.000 0.481 66 P HA 0.180 nan 4.420 nan 0.000 0.268 66 P C -0.593 176.716 177.300 0.015 0.000 1.208 66 P CA -0.125 63.015 63.100 0.066 0.000 0.777 66 P CB 0.680 32.459 31.700 0.132 0.000 0.875 67 M N 1.001 120.577 119.600 -0.041 0.000 2.550 67 M HA 0.495 4.974 4.480 -0.001 0.000 0.292 67 M C -1.050 175.171 176.300 -0.132 0.000 1.221 67 M CA -1.105 54.160 55.300 -0.058 0.000 0.873 67 M CB 3.066 35.640 32.600 -0.043 0.000 1.727 67 M HN 0.060 nan 8.290 nan 0.000 0.459 68 V N 1.152 120.987 119.914 -0.131 0.000 2.733 68 V HA 0.884 5.003 4.120 -0.001 0.000 0.306 68 V C -0.802 175.173 176.094 -0.198 0.000 1.084 68 V CA -0.139 62.027 62.300 -0.223 0.000 0.905 68 V CB 2.155 33.807 31.823 -0.285 0.000 1.010 68 V HN 0.956 nan 8.190 nan 0.000 0.424 69 G N 4.837 113.488 108.800 -0.249 0.000 2.416 69 G HA2 0.704 4.663 3.960 -0.001 0.000 0.329 69 G HA3 0.704 4.663 3.960 -0.001 0.000 0.329 69 G C -1.496 173.232 174.900 -0.286 0.000 1.173 69 G CA -0.483 44.528 45.100 -0.148 0.000 0.929 69 G HN 0.501 nan 8.290 nan 0.000 0.475 70 F N 1.020 120.944 119.950 -0.044 0.000 2.469 70 F HA 0.540 5.067 4.527 -0.001 0.000 0.332 70 F C 0.539 176.354 175.800 0.024 0.000 1.103 70 F CA -0.819 57.183 58.000 0.003 0.000 0.979 70 F CB 2.531 41.520 39.000 -0.019 0.000 1.137 70 F HN 0.011 nan 8.300 nan 0.000 0.463 71 K N 1.515 122.025 120.400 0.183 0.000 2.270 71 K HA 0.636 4.955 4.320 -0.001 0.000 0.255 71 K C 0.406 177.090 176.600 0.139 0.000 0.936 71 K CA -0.308 56.054 56.287 0.125 0.000 0.809 71 K CB 2.022 34.557 32.500 0.058 0.000 1.131 71 K HN 0.723 nan 8.250 nan 0.000 0.427 72 A N 3.619 126.504 122.820 0.108 0.000 1.845 72 A HA -0.064 4.256 4.320 -0.001 0.000 0.215 72 A C 1.363 178.982 177.584 0.059 0.000 1.195 72 A CA 2.120 54.206 52.037 0.082 0.000 0.616 72 A CB -0.811 18.221 19.000 0.054 0.000 0.832 72 A HN 0.782 nan 8.150 nan 0.000 0.443 73 G N 0.087 108.911 108.800 0.040 0.000 3.152 73 G HA2 0.329 4.288 3.960 -0.001 0.000 0.157 73 G HA3 0.329 4.288 3.960 -0.001 0.000 0.157 73 G C 0.408 175.315 174.900 0.011 0.000 1.786 73 G CA -0.031 45.081 45.100 0.021 0.000 1.055 73 G HN 0.717 nan 8.290 nan 0.000 0.528 74 R N 0.340 120.835 120.500 -0.009 0.000 2.347 74 R HA 0.233 4.572 4.340 -0.001 0.000 0.304 74 R C -0.536 175.734 176.300 -0.051 0.000 1.072 74 R CA -0.711 55.368 56.100 -0.035 0.000 0.980 74 R CB 0.618 30.887 30.300 -0.051 0.000 0.986 74 R HN 0.196 nan 8.270 nan 0.000 0.448 75 L N 3.015 124.204 121.223 -0.058 0.000 2.667 75 L HA -0.032 4.307 4.340 -0.001 0.000 0.296 75 L C 0.614 177.394 176.870 -0.149 0.000 1.252 75 L CA 1.631 56.426 54.840 -0.075 0.000 0.891 75 L CB 0.207 42.221 42.059 -0.077 0.000 1.141 75 L HN 0.953 nan 8.230 nan 0.000 0.501 76 G N 3.378 112.101 108.800 -0.129 0.000 2.795 76 G HA2 0.343 4.302 3.960 -0.001 0.000 0.267 76 G HA3 0.343 4.302 3.960 -0.001 0.000 0.267 76 G C 0.340 175.091 174.900 -0.249 0.000 1.362 76 G CA -0.367 44.612 45.100 -0.202 0.000 1.048 76 G HN 0.570 nan 8.290 nan 0.000 0.547 77 F N -0.958 119.015 119.950 0.038 0.000 2.367 77 F HA 0.202 4.729 4.527 -0.001 0.000 0.298 77 F C 2.287 178.112 175.800 0.042 0.000 1.094 77 F CA 0.779 58.834 58.000 0.093 0.000 1.409 77 F CB 0.154 39.198 39.000 0.074 0.000 1.064 77 F HN 0.022 nan 8.300 nan 0.000 0.528 78 L N -0.737 120.554 121.223 0.114 0.000 2.609 78 L HA 0.133 4.472 4.340 -0.001 0.000 0.230 78 L C 0.779 177.589 176.870 -0.100 0.000 1.087 78 L CA -0.016 54.821 54.840 -0.005 0.000 0.874 78 L CB -0.333 41.725 42.059 -0.002 0.000 1.114 78 L HN 0.013 nan 8.230 nan 0.000 0.488 79 T N -3.563 110.935 114.554 -0.094 0.000 2.904 79 T HA 0.250 4.599 4.350 -0.001 0.000 0.290 79 T C 0.881 175.407 174.700 -0.290 0.000 1.018 79 T CA -0.475 61.528 62.100 -0.162 0.000 1.075 79 T CB 2.074 70.889 68.868 -0.088 0.000 0.986 79 T HN -0.076 nan 8.240 nan 0.000 0.523 80 S N 0.306 115.755 115.700 -0.418 0.000 2.524 80 S HA 0.270 4.739 4.470 -0.001 0.000 0.222 80 S C -0.693 173.455 174.600 -0.754 0.000 1.040 80 S CA -0.174 57.639 58.200 -0.645 0.000 0.915 80 S CB -0.056 62.730 63.200 -0.691 0.000 0.831 80 S HN 0.754 nan 8.310 nan 0.000 0.492 81 Y N 1.422 121.483 120.300 -0.398 0.000 2.534 81 Y HA 0.408 4.957 4.550 -0.001 0.000 0.345 81 Y C 0.436 176.273 175.900 -0.105 0.000 1.031 81 Y CA -1.424 56.513 58.100 -0.272 0.000 1.022 81 Y CB 1.021 39.177 38.460 -0.508 0.000 1.292 81 Y HN -0.064 nan 8.280 nan 0.000 0.459 82 T N -1.103 113.577 114.554 0.211 0.000 2.828 82 T HA 0.178 4.527 4.350 -0.001 0.000 0.290 82 T C 0.911 175.852 174.700 0.402 0.000 1.019 82 T CA -0.555 61.686 62.100 0.235 0.000 1.031 82 T CB 0.864 69.824 68.868 0.153 0.000 1.001 82 T HN 0.654 nan 8.240 nan 0.000 0.531 83 L N 1.351 122.780 121.223 0.344 0.000 2.083 83 L HA -0.036 4.303 4.340 -0.001 0.000 0.209 83 L C 2.283 179.360 176.870 0.345 0.000 1.083 83 L CA 2.056 57.109 54.840 0.355 0.000 0.752 83 L CB -0.692 41.516 42.059 0.249 0.000 0.899 83 L HN 0.950 nan 8.230 nan 0.000 0.433 84 D N -1.436 119.114 120.400 0.250 0.000 2.350 84 D HA -0.207 4.432 4.640 -0.001 0.000 0.216 84 D C 1.343 177.783 176.300 0.232 0.000 0.968 84 D CA 0.861 54.987 54.000 0.210 0.000 0.894 84 D CB -0.418 40.454 40.800 0.120 0.000 0.909 84 D HN 0.426 nan 8.370 nan 0.000 0.520 85 E N -0.715 119.661 120.200 0.292 0.000 2.403 85 E HA 0.114 4.463 4.350 -0.001 0.000 0.188 85 E C 1.355 178.128 176.600 0.287 0.000 1.056 85 E CA -0.365 56.217 56.400 0.303 0.000 0.892 85 E CB 0.049 29.985 29.700 0.394 0.000 1.049 85 E HN 0.245 nan 8.360 nan 0.000 0.465 86 I N 1.524 122.245 120.570 0.253 0.000 2.208 86 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 86 I C 1.517 177.718 176.117 0.141 0.000 1.097 86 I CA 1.785 63.177 61.300 0.153 0.000 1.363 86 I CB 0.043 37.965 38.000 -0.130 0.000 1.051 86 I HN 0.041 nan 8.210 nan 0.000 0.413 87 D N 0.291 120.754 120.400 0.105 0.000 2.149 87 D HA -0.215 4.424 4.640 -0.001 0.000 0.198 87 D C 2.274 178.610 176.300 0.061 0.000 0.990 87 D CA 1.103 55.144 54.000 0.068 0.000 0.839 87 D CB -0.284 40.557 40.800 0.068 0.000 0.948 87 D HN 0.425 nan 8.370 nan 0.000 0.460 88 R N -0.294 120.267 120.500 0.102 0.000 2.081 88 R HA -0.138 4.202 4.340 -0.001 0.000 0.235 88 R C 2.317 178.654 176.300 0.062 0.000 1.131 88 R CA 0.702 56.867 56.100 0.108 0.000 0.960 88 R CB -0.371 30.050 30.300 0.202 0.000 0.856 88 R HN 0.147 nan 8.270 nan 0.000 0.436 89 F N 1.462 121.272 119.950 -0.232 0.000 2.069 89 F HA -0.230 4.296 4.527 -0.002 0.000 0.298 89 F C 1.790 177.542 175.800 -0.081 0.000 1.113 89 F CA 1.587 59.336 58.000 -0.419 0.000 1.214 89 F CB -0.564 38.058 39.000 -0.630 0.000 0.978 89 F HN -0.055 nan 8.300 nan 0.000 0.474 90 L N 0.175 121.229 121.223 -0.282 0.000 2.042 90 L HA -0.232 4.107 4.340 -0.001 0.000 0.210 90 L C 2.593 179.347 176.870 -0.194 0.000 1.076 90 L CA 1.911 56.568 54.840 -0.305 0.000 0.749 90 L CB -0.897 41.110 42.059 -0.086 0.000 0.893 90 L HN 0.269 nan 8.230 nan 0.000 0.432 91 E N 0.160 120.290 120.200 -0.116 0.000 2.049 91 E HA -0.267 4.082 4.350 -0.001 0.000 0.198 91 E C 1.754 178.262 176.600 -0.154 0.000 1.007 91 E CA 1.776 58.123 56.400 -0.089 0.000 0.809 91 E CB 0.078 29.753 29.700 -0.041 0.000 0.749 91 E HN 0.472 nan 8.360 nan 0.000 0.450 92 D N 0.405 120.671 120.400 -0.225 0.000 2.117 92 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 92 D C 2.035 177.960 176.300 -0.624 0.000 0.987 92 D CA 0.513 54.233 54.000 -0.467 0.000 0.829 92 D CB -0.363 40.097 40.800 -0.566 0.000 0.961 92 D HN 0.153 nan 8.370 nan 0.000 0.460 93 L N 1.403 122.395 121.223 -0.385 0.000 2.013 93 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 93 L C 2.339 179.258 176.870 0.083 0.000 1.073 93 L CA 1.676 56.467 54.840 -0.081 0.000 0.753 93 L CB -0.528 41.311 42.059 -0.367 0.000 0.890 93 L HN -0.134 nan 8.230 nan 0.000 0.432 94 R N -0.420 120.089 120.500 0.014 0.000 2.112 94 R HA -0.179 4.161 4.340 -0.001 0.000 0.242 94 R C 1.485 177.829 176.300 0.073 0.000 1.137 94 R CA 1.945 58.082 56.100 0.061 0.000 0.944 94 R CB -0.255 30.047 30.300 0.004 0.000 0.857 94 R HN 0.525 nan 8.270 nan 0.000 0.435 95 N N -0.337 118.367 118.700 0.005 0.000 2.383 95 N HA -0.116 4.623 4.740 -0.001 0.000 0.192 95 N C -0.420 175.147 175.510 0.095 0.000 1.141 95 N CA 0.189 53.252 53.050 0.022 0.000 0.851 95 N CB 0.093 38.555 38.487 -0.042 0.000 0.976 95 N HN 0.362 nan 8.380 nan 0.000 0.465 96 W N 2.207 123.442 121.300 -0.107 0.000 7.223 96 W HA -0.269 4.390 4.660 -0.002 0.000 0.419 96 W C -0.514 175.871 176.519 -0.223 0.000 1.661 96 W CA 0.175 57.480 57.345 -0.068 0.000 1.173 96 W CB -1.574 27.940 29.460 0.089 0.000 2.887 96 W HN 0.067 nan 8.180 nan 0.000 1.606 97 N N 2.653 120.963 118.700 -0.649 0.000 3.298 97 N HA 0.286 5.025 4.740 -0.001 0.000 0.292 97 N C -1.138 173.942 175.510 -0.717 0.000 1.271 97 N CA 0.267 53.011 53.050 -0.511 0.000 1.184 97 N CB -0.670 37.610 38.487 -0.346 0.000 1.452 97 N HN 0.065 nan 8.380 nan 0.000 0.534 98 F N 0.114 119.922 119.950 -0.236 0.000 2.532 98 F HA 0.502 5.028 4.527 -0.001 0.000 0.321 98 F C 0.783 176.514 175.800 -0.115 0.000 1.089 98 F CA -1.239 56.614 58.000 -0.244 0.000 0.926 98 F CB 1.553 40.255 39.000 -0.497 0.000 1.168 98 F HN -0.195 nan 8.300 nan 0.000 0.459 99 R N 1.647 122.221 120.500 0.123 0.000 2.357 99 R HA 0.257 4.596 4.340 -0.001 0.000 0.296 99 R C -0.705 175.627 176.300 0.053 0.000 1.052 99 R CA -0.467 55.681 56.100 0.080 0.000 0.988 99 R CB 1.265 31.598 30.300 0.056 0.000 1.025 99 R HN 0.691 nan 8.270 nan 0.000 0.469 100 E N 3.051 123.287 120.200 0.061 0.000 2.114 100 E HA 0.068 4.417 4.350 -0.001 0.000 0.266 100 E C -0.800 175.813 176.600 0.022 0.000 0.896 100 E CA -0.389 56.038 56.400 0.044 0.000 0.750 100 E CB 1.109 30.879 29.700 0.116 0.000 1.121 100 E HN 0.541 nan 8.360 nan 0.000 0.413 101 E N 2.129 122.319 120.200 -0.018 0.000 2.221 101 E HA 0.443 4.792 4.350 -0.001 0.000 0.268 101 E C -0.791 175.805 176.600 -0.006 0.000 0.933 101 E CA -0.888 55.499 56.400 -0.023 0.000 0.809 101 E CB 1.595 31.262 29.700 -0.055 0.000 1.190 101 E HN 0.291 nan 8.360 nan 0.000 0.406 102 T N 0.808 115.362 114.554 -0.001 0.000 2.859 102 T HA 0.558 4.907 4.350 -0.001 0.000 0.281 102 T C -0.173 174.513 174.700 -0.025 0.000 1.005 102 T CA -1.124 61.000 62.100 0.041 0.000 1.025 102 T CB 1.145 70.000 68.868 -0.022 0.000 0.977 102 T HN 0.436 nan 8.240 nan 0.000 0.458 103 R N 2.299 122.775 120.500 -0.041 0.000 2.561 103 R HA 0.385 4.724 4.340 -0.001 0.000 0.297 103 R C -0.411 175.798 176.300 -0.152 0.000 0.969 103 R CA -0.714 55.233 56.100 -0.254 0.000 0.879 103 R CB 1.837 31.922 30.300 -0.358 0.000 1.178 103 R HN 0.828 nan 8.270 nan 0.000 0.445 104 W N 2.183 123.456 121.300 -0.046 0.000 2.375 104 W HA 0.452 5.112 4.660 -0.001 0.000 0.336 104 W C -0.769 175.712 176.519 -0.063 0.000 1.160 104 W CA -0.966 56.403 57.345 0.040 0.000 1.266 104 W CB -0.052 29.461 29.460 0.089 0.000 1.195 104 W HN 0.289 nan 8.180 nan 0.000 0.599 105 F N 1.778 121.941 119.950 0.354 0.000 2.370 105 F HA 0.387 4.913 4.527 -0.002 0.000 0.319 105 F C 1.036 177.048 175.800 0.353 0.000 1.129 105 F CA -0.905 57.240 58.000 0.242 0.000 1.109 105 F CB 0.711 39.801 39.000 0.150 0.000 1.262 105 F HN 0.141 nan 8.300 nan 0.000 0.534 106 I N -0.264 120.581 120.570 0.459 0.000 2.577 106 I HA 0.531 4.700 4.170 -0.001 0.000 0.305 106 I C -0.937 175.330 176.117 0.250 0.000 0.986 106 I CA -0.955 60.547 61.300 0.337 0.000 1.189 106 I CB 1.605 39.769 38.000 0.274 0.000 1.355 106 I HN 0.652 nan 8.210 nan 0.000 0.476 107 Q N 4.172 124.075 119.800 0.172 0.000 2.345 107 Q HA 0.781 5.120 4.340 -0.001 0.000 0.268 107 Q C -1.595 174.469 176.000 0.108 0.000 1.054 107 Q CA -0.856 55.020 55.803 0.121 0.000 0.835 107 Q CB 2.749 31.535 28.738 0.080 0.000 1.339 107 Q HN 0.731 nan 8.270 nan 0.000 0.447 108 I N 1.231 121.868 120.570 0.111 0.000 2.478 108 I HA 0.304 4.473 4.170 -0.001 0.000 0.287 108 I C -0.916 175.270 176.117 0.115 0.000 1.042 108 I CA -0.390 60.974 61.300 0.106 0.000 1.067 108 I CB 2.303 40.366 38.000 0.105 0.000 1.233 108 I HN 0.737 nan 8.210 nan 0.000 0.431 109 E N 4.772 125.020 120.200 0.081 0.000 2.166 109 E HA 0.772 5.121 4.350 -0.001 0.000 0.275 109 E C -0.930 175.711 176.600 0.068 0.000 0.941 109 E CA -0.291 56.150 56.400 0.068 0.000 0.784 109 E CB 1.267 30.991 29.700 0.040 0.000 1.115 109 E HN 0.700 nan 8.360 nan 0.000 0.399 110 S N 1.893 117.640 115.700 0.079 0.000 2.643 110 S HA 0.080 4.549 4.470 -0.001 0.000 0.270 110 S C 0.802 175.439 174.600 0.061 0.000 1.166 110 S CA -0.565 57.673 58.200 0.064 0.000 0.815 110 S CB 1.001 64.240 63.200 0.065 0.000 1.139 110 S HN 0.701 nan 8.310 nan 0.000 0.472 111 E N 0.248 120.476 120.200 0.046 0.000 2.333 111 E HA -0.165 4.185 4.350 -0.001 0.000 0.200 111 E C 0.928 177.560 176.600 0.054 0.000 1.010 111 E CA 1.337 57.761 56.400 0.040 0.000 0.841 111 E CB -0.598 29.121 29.700 0.032 0.000 0.757 111 E HN 0.698 nan 8.360 nan 0.000 0.508 112 L N -0.044 121.233 121.223 0.088 0.000 2.558 112 L HA 0.267 4.606 4.340 -0.001 0.000 0.225 112 L C 1.317 178.268 176.870 0.135 0.000 1.128 112 L CA 0.302 55.222 54.840 0.134 0.000 0.868 112 L CB 0.112 42.281 42.059 0.184 0.000 1.006 112 L HN 0.424 nan 8.230 nan 0.000 0.454 113 G N -0.047 108.802 108.800 0.083 0.000 2.341 113 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.196 113 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.196 113 G C -1.040 173.848 174.900 -0.021 0.000 1.231 113 G CA -0.781 44.308 45.100 -0.018 0.000 1.155 113 G HN 0.069 nan 8.290 nan 0.000 0.529 114 N N 0.960 119.562 118.700 -0.162 0.000 2.442 114 N HA 0.580 5.319 4.740 -0.001 0.000 0.274 114 N C -1.244 174.120 175.510 -0.244 0.000 1.002 114 N CA -0.272 52.718 53.050 -0.100 0.000 0.910 114 N CB 1.421 39.867 38.487 -0.069 0.000 1.244 114 N HN 0.546 nan 8.380 nan 0.000 0.492 115 H N 0.438 119.504 119.070 -0.006 0.000 2.670 115 H HA 0.577 5.132 4.556 -0.002 0.000 0.361 115 H C -0.688 174.640 175.328 -0.002 0.000 1.169 115 H CA -0.589 55.454 56.048 -0.008 0.000 1.198 115 H CB 1.769 31.535 29.762 0.006 0.000 1.700 115 H HN 0.244 nan 8.280 nan 0.000 0.542 116 L N 1.151 122.439 121.223 0.108 0.000 2.381 116 L HA 0.785 5.124 4.340 -0.001 0.000 0.268 116 L C -0.929 176.041 176.870 0.166 0.000 0.997 116 L CA -0.508 54.371 54.840 0.064 0.000 0.818 116 L CB 1.523 43.480 42.059 -0.170 0.000 1.310 116 L HN 0.844 nan 8.230 nan 0.000 0.416 117 A N 3.228 126.221 122.820 0.289 0.000 2.449 117 A HA 0.613 4.933 4.320 -0.001 0.000 0.302 117 A C -0.337 177.463 177.584 0.359 0.000 1.048 117 A CA -0.349 51.859 52.037 0.285 0.000 0.708 117 A CB 1.402 20.496 19.000 0.156 0.000 1.274 117 A HN 0.716 nan 8.150 nan 0.000 0.410 118 L N 1.345 122.689 121.223 0.202 0.000 2.408 118 L HA 0.204 4.543 4.340 -0.001 0.000 0.215 118 L C 1.322 178.118 176.870 -0.123 0.000 1.081 118 L CA 1.499 56.260 54.840 -0.130 0.000 0.840 118 L CB -0.208 41.670 42.059 -0.302 0.000 1.002 118 L HN 0.751 nan 8.230 nan 0.000 0.468 119 N N -0.146 118.531 118.700 -0.038 0.000 2.324 119 N HA 0.099 4.839 4.740 -0.001 0.000 0.192 119 N C -0.550 174.952 175.510 -0.013 0.000 1.046 119 N CA 1.128 54.150 53.050 -0.047 0.000 0.898 119 N CB 0.069 38.542 38.487 -0.022 0.000 1.079 119 N HN 0.495 nan 8.380 nan 0.000 0.456 120 D N -1.963 118.452 120.400 0.025 0.000 2.728 120 D HA 0.241 4.880 4.640 -0.001 0.000 0.249 120 D C -1.458 174.865 176.300 0.039 0.000 1.225 120 D CA -0.696 53.327 54.000 0.038 0.000 0.748 120 D CB 1.485 42.310 40.800 0.042 0.000 1.326 120 D HN -0.073 nan 8.370 nan 0.000 0.426 121 V N 0.002 119.940 119.914 0.039 0.000 2.604 121 V HA 0.780 4.899 4.120 -0.001 0.000 0.305 121 V C -1.024 175.083 176.094 0.022 0.000 1.043 121 V CA 0.040 62.351 62.300 0.018 0.000 0.888 121 V CB 1.805 33.640 31.823 0.019 0.000 0.995 121 V HN 0.799 nan 8.190 nan 0.000 0.429 122 T N 7.960 122.516 114.554 0.004 0.000 2.807 122 T HA 0.587 4.936 4.350 -0.001 0.000 0.279 122 T C -0.628 174.071 174.700 -0.002 0.000 0.993 122 T CA -0.302 61.809 62.100 0.020 0.000 0.970 122 T CB 1.225 70.099 68.868 0.010 0.000 0.950 122 T HN 0.536 nan 8.240 nan 0.000 0.441 123 L N 3.723 124.952 121.223 0.011 0.000 2.307 123 L HA 0.707 5.046 4.340 -0.001 0.000 0.284 123 L C 0.054 176.931 176.870 0.012 0.000 1.023 123 L CA -0.576 54.267 54.840 0.005 0.000 0.810 123 L CB 1.345 43.410 42.059 0.011 0.000 1.231 123 L HN 0.785 nan 8.230 nan 0.000 0.423 124 E N 3.034 123.237 120.200 0.004 0.000 2.400 124 E HA 0.337 4.686 4.350 -0.001 0.000 0.285 124 E C -1.289 175.310 176.600 -0.002 0.000 1.005 124 E CA -1.151 55.252 56.400 0.006 0.000 0.816 124 E CB 1.440 31.152 29.700 0.019 0.000 1.220 124 E HN 0.618 nan 8.360 nan 0.000 0.426 125 R N 2.045 122.543 120.500 -0.004 0.000 2.738 125 R HA 0.218 4.557 4.340 -0.001 0.000 0.268 125 R C -0.474 175.821 176.300 -0.009 0.000 1.062 125 R CA -0.264 55.832 56.100 -0.006 0.000 1.158 125 R CB 0.155 30.446 30.300 -0.016 0.000 1.046 125 R HN 0.394 nan 8.270 nan 0.000 0.493 126 D N 1.449 121.846 120.400 -0.006 0.000 2.419 126 D HA -0.054 4.585 4.640 -0.001 0.000 0.236 126 D C 1.540 177.834 176.300 -0.009 0.000 1.165 126 D CA -0.031 53.964 54.000 -0.008 0.000 0.882 126 D CB 0.581 41.379 40.800 -0.003 0.000 1.201 126 D HN 0.507 nan 8.370 nan 0.000 0.443 127 L N 1.029 122.247 121.223 -0.010 0.000 2.054 127 L HA -0.298 4.041 4.340 -0.001 0.000 0.220 127 L C 2.077 178.943 176.870 -0.008 0.000 1.081 127 L CA 2.040 56.875 54.840 -0.008 0.000 0.780 127 L CB -0.645 41.410 42.059 -0.007 0.000 0.893 127 L HN 0.402 nan 8.230 nan 0.000 0.438 128 S N -0.964 114.733 115.700 -0.005 0.000 2.575 128 S HA 0.212 4.681 4.470 -0.001 0.000 0.237 128 S C 0.748 175.348 174.600 -0.001 0.000 0.975 128 S CA -0.145 58.054 58.200 -0.003 0.000 0.960 128 S CB 0.073 63.273 63.200 0.000 0.000 0.822 128 S HN 0.262 nan 8.310 nan 0.000 0.472 129 G N 1.422 110.220 108.800 -0.003 0.000 2.599 129 G HA2 0.388 4.347 3.960 -0.001 0.000 0.264 129 G HA3 0.388 4.347 3.960 -0.001 0.000 0.264 129 G C -0.130 174.766 174.900 -0.007 0.000 1.200 129 G CA -0.626 44.474 45.100 0.001 0.000 0.896 129 G HN 0.268 nan 8.290 nan 0.000 0.536 130 K N -0.219 120.183 120.400 0.004 0.000 2.118 130 K HA 0.213 4.532 4.320 -0.001 0.000 0.240 130 K C 0.776 177.334 176.600 -0.070 0.000 1.035 130 K CA -0.296 55.987 56.287 -0.006 0.000 0.899 130 K CB 0.749 33.283 32.500 0.056 0.000 1.085 130 K HN 0.411 nan 8.250 nan 0.000 0.498 131 M N 0.728 120.210 119.600 -0.196 0.000 2.198 131 M HA 0.063 4.542 4.480 -0.001 0.000 0.315 131 M C -0.289 175.821 176.300 -0.317 0.000 1.134 131 M CA -0.201 54.836 55.300 -0.437 0.000 1.171 131 M CB 0.785 32.833 32.600 -0.920 0.000 1.413 131 M HN 0.196 nan 8.290 nan 0.000 0.467 132 V N -0.277 119.502 119.914 -0.225 0.000 2.656 132 V HA 0.376 4.495 4.120 -0.001 0.000 0.307 132 V C -0.466 175.842 176.094 0.356 0.000 1.051 132 V CA -1.123 61.261 62.300 0.140 0.000 0.893 132 V CB 1.506 33.391 31.823 0.103 0.000 0.999 132 V HN 0.831 nan 8.190 nan 0.000 0.426 133 E N 3.869 124.397 120.200 0.546 0.000 2.415 133 E HA 0.188 4.537 4.350 -0.001 0.000 0.260 133 E C -0.970 175.856 176.600 0.376 0.000 1.016 133 E CA -0.097 56.607 56.400 0.506 0.000 0.924 133 E CB 0.456 30.390 29.700 0.391 0.000 0.961 133 E HN 0.597 nan 8.360 nan 0.000 0.459 134 I N 4.579 125.379 120.570 0.382 0.000 2.378 134 I HA 0.217 4.387 4.170 -0.001 0.000 0.291 134 I C -0.025 176.158 176.117 0.110 0.000 0.992 134 I CA -0.507 60.945 61.300 0.254 0.000 1.154 134 I CB 1.593 39.754 38.000 0.268 0.000 1.315 134 I HN 0.629 nan 8.210 nan 0.000 0.448 135 E N 6.006 126.115 120.200 -0.153 0.000 2.133 135 E HA 0.491 4.840 4.350 -0.001 0.000 0.274 135 E C -1.606 174.794 176.600 -0.333 0.000 0.930 135 E CA -0.533 55.487 56.400 -0.633 0.000 0.770 135 E CB 1.925 31.005 29.700 -1.033 0.000 1.104 135 E HN 0.376 nan 8.360 nan 0.000 0.403 136 V N 5.223 124.953 119.914 -0.307 0.000 2.304 136 V HA 0.220 4.339 4.120 -0.001 0.000 0.278 136 V C -0.253 175.774 176.094 -0.111 0.000 1.018 136 V CA -0.655 61.588 62.300 -0.095 0.000 0.814 136 V CB 1.222 33.108 31.823 0.104 0.000 1.021 136 V HN 0.696 nan 8.190 nan 0.000 0.440 137 E N 4.195 124.346 120.200 -0.081 0.000 2.055 137 E HA 0.419 4.768 4.350 -0.001 0.000 0.274 137 E C -1.147 175.470 176.600 0.028 0.000 0.949 137 E CA -0.463 55.916 56.400 -0.035 0.000 0.775 137 E CB 1.612 31.282 29.700 -0.050 0.000 1.097 137 E HN 0.505 nan 8.360 nan 0.000 0.404 138 V N 6.675 126.643 119.914 0.090 0.000 2.353 138 V HA 0.109 4.228 4.120 -0.001 0.000 0.264 138 V C 0.645 176.809 176.094 0.118 0.000 1.049 138 V CA -0.255 62.134 62.300 0.147 0.000 0.896 138 V CB 0.295 32.255 31.823 0.228 0.000 1.025 138 V HN 0.864 nan 8.190 nan 0.000 0.475 139 E N 2.316 122.493 120.200 -0.038 0.000 3.259 139 E HA -0.312 4.037 4.350 -0.001 0.000 0.332 139 E C 1.340 177.841 176.600 -0.164 0.000 1.477 139 E CA 1.494 57.743 56.400 -0.252 0.000 1.742 139 E CB -0.752 28.591 29.700 -0.595 0.000 1.842 139 E HN 0.802 nan 8.360 nan 0.000 0.499 140 H N 1.569 120.423 119.070 -0.359 0.000 2.296 140 H HA -0.097 4.458 4.556 -0.001 0.000 0.291 140 H C 0.802 175.965 175.328 -0.275 0.000 1.074 140 H CA 2.127 57.925 56.048 -0.416 0.000 1.176 140 H CB -1.045 28.220 29.762 -0.829 0.000 1.357 140 H HN 0.348 nan 8.280 nan 0.000 0.520 141 H N 0.573 119.720 119.070 0.128 0.000 3.169 141 H HA -0.052 4.503 4.556 -0.001 0.000 0.331 141 H C 1.167 176.511 175.328 0.027 0.000 1.054 141 H CA 0.801 56.885 56.048 0.059 0.000 1.321 141 H CB 0.091 29.896 29.762 0.072 0.000 1.223 141 H HN 0.367 nan 8.280 nan 0.000 0.601 142 S N 1.506 117.308 115.700 0.169 0.000 2.580 142 S HA 0.149 4.618 4.470 -0.001 0.000 0.266 142 S C 0.223 174.868 174.600 0.074 0.000 1.354 142 S CA -0.754 57.508 58.200 0.103 0.000 1.008 142 S CB 0.685 63.945 63.200 0.099 0.000 0.898 142 S HN 0.543 nan 8.310 nan 0.000 0.555 143 S N 1.164 116.880 115.700 0.026 0.000 2.610 143 S HA 0.445 4.914 4.470 -0.001 0.000 0.273 143 S C -0.054 174.449 174.600 -0.161 0.000 1.274 143 S CA -0.715 57.403 58.200 -0.138 0.000 1.023 143 S CB 0.479 63.423 63.200 -0.427 0.000 0.962 143 S HN 0.697 nan 8.310 nan 0.000 0.523 144 M N 1.788 121.243 119.600 -0.242 0.000 2.264 144 M HA 0.369 4.848 4.480 -0.001 0.000 0.352 144 M C -1.408 174.516 176.300 -0.627 0.000 1.173 144 M CA -0.028 55.088 55.300 -0.307 0.000 1.075 144 M CB 0.894 33.397 32.600 -0.161 0.000 1.621 144 M HN 0.616 nan 8.290 nan 0.000 0.457 145 W N 3.052 123.980 121.300 -0.620 0.000 2.587 145 W HA 0.604 5.262 4.660 -0.002 0.000 0.324 145 W C -1.353 174.642 176.519 -0.873 0.000 1.040 145 W CA -0.194 56.840 57.345 -0.519 0.000 1.222 145 W CB 1.093 30.397 29.460 -0.259 0.000 1.381 145 W HN 0.376 nan 8.180 nan 0.000 0.483 146 F N 2.432 122.552 119.950 0.285 0.000 2.577 146 F HA 0.528 5.054 4.527 -0.001 0.000 0.318 146 F C -0.801 175.210 175.800 0.351 0.000 1.065 146 F CA -1.399 56.753 58.000 0.254 0.000 0.929 146 F CB 1.198 40.289 39.000 0.152 0.000 1.237 146 F HN 0.017 nan 8.300 nan 0.000 0.468 147 F N 2.255 122.400 119.950 0.324 0.000 2.347 147 F HA 0.805 5.331 4.527 -0.001 0.000 0.366 147 F C -0.350 175.566 175.800 0.194 0.000 1.107 147 F CA -0.910 57.227 58.000 0.229 0.000 1.058 147 F CB 0.214 39.325 39.000 0.186 0.000 1.236 147 F HN 0.629 nan 8.300 nan 0.000 0.456 148 A N 4.322 127.097 122.820 -0.076 0.000 2.529 148 A HA 0.457 4.776 4.320 -0.001 0.000 0.296 148 A C -0.032 177.456 177.584 -0.159 0.000 1.205 148 A CA -0.557 51.422 52.037 -0.096 0.000 0.671 148 A CB 0.695 19.701 19.000 0.009 0.000 1.301 148 A HN 0.415 nan 8.150 nan 0.000 0.450 149 D N -0.565 119.769 120.400 -0.109 0.000 2.277 149 D HA 0.391 5.030 4.640 -0.001 0.000 0.208 149 D C 0.880 177.160 176.300 -0.034 0.000 0.962 149 D CA 2.177 56.131 54.000 -0.077 0.000 0.865 149 D CB 0.506 41.278 40.800 -0.047 0.000 0.939 149 D HN 1.094 nan 8.370 nan 0.000 0.510 150 G N -1.844 106.941 108.800 -0.026 0.000 2.333 150 G HA2 0.366 4.326 3.960 -0.001 0.000 0.288 150 G HA3 0.366 4.326 3.960 -0.001 0.000 0.288 150 G C -1.862 173.016 174.900 -0.038 0.000 1.286 150 G CA -0.507 44.590 45.100 -0.006 0.000 0.865 150 G HN -0.024 nan 8.290 nan 0.000 0.506 151 V N -0.906 118.993 119.914 -0.025 0.000 3.048 151 V HA 0.680 4.799 4.120 -0.001 0.000 0.303 151 V C -0.646 175.442 176.094 -0.009 0.000 1.214 151 V CA -0.697 61.564 62.300 -0.065 0.000 0.984 151 V CB 1.993 33.780 31.823 -0.061 0.000 1.054 151 V HN 1.015 nan 8.190 nan 0.000 0.430 152 V N 4.644 124.547 119.914 -0.017 0.000 2.487 152 V HA 0.558 4.677 4.120 -0.001 0.000 0.298 152 V C -0.649 175.450 176.094 0.009 0.000 1.028 152 V CA -0.568 61.751 62.300 0.031 0.000 0.860 152 V CB 1.890 33.753 31.823 0.066 0.000 0.991 152 V HN 0.605 nan 8.190 nan 0.000 0.427 153 I N 3.594 124.180 120.570 0.028 0.000 2.321 153 I HA 0.524 4.693 4.170 -0.001 0.000 0.291 153 I C 0.248 176.392 176.117 0.046 0.000 0.998 153 I CA 0.251 61.573 61.300 0.037 0.000 1.227 153 I CB 1.399 39.431 38.000 0.053 0.000 1.368 153 I HN 0.676 nan 8.210 nan 0.000 0.466 154 S N 4.551 120.274 115.700 0.038 0.000 2.542 154 S HA 0.664 5.133 4.470 -0.001 0.000 0.293 154 S C 0.064 174.677 174.600 0.022 0.000 1.089 154 S CA -0.439 57.773 58.200 0.021 0.000 0.961 154 S CB 1.467 64.663 63.200 -0.007 0.000 1.062 154 S HN 0.767 nan 8.310 nan 0.000 0.483 155 T N 2.359 116.897 114.554 -0.028 0.000 2.754 155 T HA 0.399 4.749 4.350 -0.001 0.000 0.286 155 T C -1.919 172.676 174.700 -0.175 0.000 0.997 155 T CA -1.161 60.860 62.100 -0.131 0.000 0.982 155 T CB -0.006 68.663 68.868 -0.331 0.000 1.027 155 T HN 0.381 nan 8.240 nan 0.000 0.529 156 P HA -0.080 nan 4.420 nan 0.000 0.216 156 P C 1.734 178.888 177.300 -0.243 0.000 1.153 156 P CA 1.296 64.270 63.100 -0.209 0.000 0.858 156 P CB -0.391 31.169 31.700 -0.233 0.000 0.789 157 T N -0.856 113.509 114.554 -0.315 0.000 2.665 157 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 157 T C 1.927 176.501 174.700 -0.209 0.000 1.035 157 T CA 2.008 63.947 62.100 -0.267 0.000 1.151 157 T CB -1.303 67.386 68.868 -0.297 0.000 0.862 157 T HN 0.239 nan 8.240 nan 0.000 0.438 158 G N 0.751 109.449 108.800 -0.170 0.000 2.650 158 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.214 158 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.214 158 G C 1.752 176.589 174.900 -0.104 0.000 1.136 158 G CA 0.956 45.992 45.100 -0.107 0.000 0.789 158 G HN 0.617 nan 8.290 nan 0.000 0.536 159 S N 0.883 116.503 115.700 -0.134 0.000 2.419 159 S HA -0.159 4.310 4.470 -0.001 0.000 0.235 159 S C 2.086 176.600 174.600 -0.142 0.000 1.019 159 S CA 1.912 60.041 58.200 -0.119 0.000 0.982 159 S CB -0.706 62.428 63.200 -0.110 0.000 0.789 159 S HN 0.429 nan 8.310 nan 0.000 0.490 160 T N -2.081 112.345 114.554 -0.212 0.000 3.188 160 T HA 0.727 5.076 4.350 -0.001 0.000 0.250 160 T C 1.000 175.639 174.700 -0.102 0.000 1.077 160 T CA 0.114 62.075 62.100 -0.233 0.000 0.967 160 T CB 0.250 68.786 68.868 -0.553 0.000 1.006 160 T HN 0.515 nan 8.240 nan 0.000 0.552 161 A N 0.913 123.704 122.820 -0.050 0.000 2.930 161 A HA 0.446 4.765 4.320 -0.001 0.000 0.213 161 A C 1.653 179.292 177.584 0.092 0.000 2.276 161 A CA -0.028 52.026 52.037 0.028 0.000 1.182 161 A CB -0.968 18.054 19.000 0.036 0.000 1.301 161 A HN 0.357 nan 8.150 nan 0.000 0.481 162 Y N 0.848 121.126 120.300 -0.037 0.000 2.347 162 Y HA 0.083 4.632 4.550 -0.002 0.000 0.294 162 Y C 2.707 178.585 175.900 -0.038 0.000 1.117 162 Y CA 1.172 59.253 58.100 -0.032 0.000 1.184 162 Y CB -0.357 38.086 38.460 -0.030 0.000 1.047 162 Y HN 0.300 nan 8.280 nan 0.000 0.546 163 S N 0.545 116.202 115.700 -0.070 0.000 2.370 163 S HA -0.201 4.269 4.470 -0.001 0.000 0.226 163 S C 1.958 176.462 174.600 -0.161 0.000 1.033 163 S CA 1.592 59.698 58.200 -0.158 0.000 1.011 163 S CB -0.732 62.418 63.200 -0.084 0.000 0.852 163 S HN 0.450 nan 8.310 nan 0.000 0.457 164 L N 1.822 122.980 121.223 -0.108 0.000 2.083 164 L HA -0.057 4.282 4.340 -0.001 0.000 0.209 164 L C 2.096 178.914 176.870 -0.087 0.000 1.083 164 L CA 1.604 56.389 54.840 -0.092 0.000 0.752 164 L CB -0.753 41.261 42.059 -0.075 0.000 0.899 164 L HN 0.162 nan 8.230 nan 0.000 0.433 165 S N -0.177 115.465 115.700 -0.096 0.000 2.442 165 S HA -0.088 4.381 4.470 -0.001 0.000 0.236 165 S C 1.650 176.162 174.600 -0.147 0.000 1.007 165 S CA 1.477 59.624 58.200 -0.088 0.000 0.965 165 S CB -0.556 62.622 63.200 -0.036 0.000 0.773 165 S HN 0.718 nan 8.310 nan 0.000 0.504 166 I N -2.712 117.719 120.570 -0.231 0.000 3.976 166 I HA 0.565 4.735 4.170 -0.001 0.000 0.337 166 I C 1.035 177.070 176.117 -0.136 0.000 1.359 166 I CA 0.171 61.339 61.300 -0.221 0.000 1.098 166 I CB 0.093 37.883 38.000 -0.350 0.000 1.027 166 I HN 0.232 nan 8.210 nan 0.000 0.394 167 G N 1.002 109.741 108.800 -0.103 0.000 2.148 167 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.203 167 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.203 167 G C 0.572 175.434 174.900 -0.064 0.000 0.993 167 G CA -0.372 44.691 45.100 -0.061 0.000 0.661 167 G HN 0.822 nan 8.290 nan 0.000 0.518 168 G N 0.548 109.294 108.800 -0.090 0.000 2.594 168 G HA2 0.564 4.523 3.960 -0.001 0.000 0.243 168 G HA3 0.564 4.523 3.960 -0.001 0.000 0.243 168 G C -1.276 173.580 174.900 -0.074 0.000 1.229 168 G CA -0.113 44.938 45.100 -0.081 0.000 0.843 168 G HN 0.319 nan 8.290 nan 0.000 0.578 169 P HA 0.264 nan 4.420 nan 0.000 0.276 169 P C -0.119 177.120 177.300 -0.103 0.000 1.252 169 P CA -0.424 62.629 63.100 -0.078 0.000 0.802 169 P CB 1.330 32.996 31.700 -0.056 0.000 1.035 170 I N 2.017 122.501 120.570 -0.144 0.000 2.452 170 I HA 0.183 4.352 4.170 -0.001 0.000 0.287 170 I C 0.566 176.687 176.117 0.007 0.000 1.079 170 I CA -0.031 61.200 61.300 -0.116 0.000 1.387 170 I CB -0.075 37.789 38.000 -0.225 0.000 1.404 170 I HN 0.105 nan 8.210 nan 0.000 0.522 171 I N 6.763 127.353 120.570 0.034 0.000 2.382 171 I HA 0.265 4.434 4.170 -0.001 0.000 0.286 171 I C -0.181 176.039 176.117 0.172 0.000 1.002 171 I CA -0.703 60.639 61.300 0.070 0.000 1.135 171 I CB 1.052 39.046 38.000 -0.010 0.000 1.288 171 I HN 0.280 nan 8.210 nan 0.000 0.448 172 F N 8.269 128.175 119.950 -0.074 0.000 2.602 172 F HA 0.098 4.624 4.527 -0.001 0.000 0.367 172 F C -0.946 174.667 175.800 -0.312 0.000 1.126 172 F CA -1.673 56.189 58.000 -0.229 0.000 1.321 172 F CB 0.003 38.903 39.000 -0.168 0.000 1.094 172 F HN 0.398 nan 8.300 nan 0.000 0.594 173 P HA -0.128 nan 4.420 nan 0.000 0.226 173 P C 0.531 177.711 177.300 -0.199 0.000 1.153 173 P CA 1.217 64.127 63.100 -0.316 0.000 0.777 173 P CB 0.209 31.671 31.700 -0.397 0.000 0.794 174 E N -0.793 119.338 120.200 -0.115 0.000 2.358 174 E HA -0.010 4.339 4.350 -0.001 0.000 0.195 174 E C 0.723 177.343 176.600 0.033 0.000 1.010 174 E CA 0.050 56.432 56.400 -0.030 0.000 0.856 174 E CB -0.737 28.961 29.700 -0.003 0.000 0.795 174 E HN 0.226 nan 8.360 nan 0.000 0.504 175 C N 2.689 122.008 119.300 0.032 0.000 2.634 175 C HA 0.022 4.482 4.460 -0.001 0.000 0.417 175 C C 0.863 175.939 174.990 0.144 0.000 1.334 175 C CA -0.349 58.703 59.018 0.057 0.000 1.829 175 C CB -0.054 27.704 27.740 0.031 0.000 2.665 175 C HN 0.278 nan 8.230 nan 0.000 0.614 176 E N 2.136 122.412 120.200 0.127 0.000 2.201 176 E HA 0.330 4.679 4.350 -0.001 0.000 0.272 176 E C -0.125 176.544 176.600 0.115 0.000 1.228 176 E CA 0.127 56.633 56.400 0.177 0.000 1.305 176 E CB 0.324 30.061 29.700 0.061 0.000 1.381 176 E HN 0.633 nan 8.360 nan 0.000 0.475 177 V N -1.529 118.513 119.914 0.213 0.000 3.114 177 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 177 V C -0.450 175.780 176.094 0.228 0.000 1.168 177 V CA -1.122 61.248 62.300 0.117 0.000 1.015 177 V CB 2.154 33.998 31.823 0.036 0.000 1.050 177 V HN 0.163 nan 8.190 nan 0.000 0.433 178 L N 1.408 122.714 121.223 0.138 0.000 2.313 178 L HA 0.745 5.084 4.340 -0.001 0.000 0.268 178 L C -0.146 176.765 176.870 0.069 0.000 1.010 178 L CA -0.425 54.504 54.840 0.148 0.000 0.814 178 L CB 1.922 44.068 42.059 0.145 0.000 1.304 178 L HN 0.899 nan 8.230 nan 0.000 0.441 179 E N 1.642 121.874 120.200 0.054 0.000 2.256 179 E HA 0.546 4.895 4.350 -0.001 0.000 0.268 179 E C -1.661 174.948 176.600 0.014 0.000 0.877 179 E CA -0.583 55.828 56.400 0.018 0.000 0.757 179 E CB 2.111 31.808 29.700 -0.005 0.000 1.183 179 E HN 0.426 nan 8.360 nan 0.000 0.418 180 I N 2.552 123.123 120.570 0.002 0.000 2.418 180 I HA 0.293 4.463 4.170 -0.001 0.000 0.287 180 I C -0.726 175.351 176.117 -0.067 0.000 1.008 180 I CA -0.598 60.694 61.300 -0.015 0.000 1.104 180 I CB 2.088 40.099 38.000 0.018 0.000 1.264 180 I HN 0.279 nan 8.210 nan 0.000 0.438 181 S N 7.306 122.940 115.700 -0.109 0.000 2.756 181 S HA 0.404 4.873 4.470 -0.001 0.000 0.303 181 S C -2.549 171.905 174.600 -0.243 0.000 1.135 181 S CA -1.159 56.943 58.200 -0.163 0.000 1.066 181 S CB 1.583 64.700 63.200 -0.138 0.000 1.008 181 S HN 0.379 nan 8.310 nan 0.000 0.482 182 P HA 0.210 nan 4.420 nan 0.000 0.268 182 P C -0.837 176.314 177.300 -0.249 0.000 1.204 182 P CA -0.164 62.663 63.100 -0.453 0.000 0.768 182 P CB 0.492 31.747 31.700 -0.741 0.000 0.842 183 I N 2.111 122.576 120.570 -0.174 0.000 2.312 183 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 183 I C 0.812 176.872 176.117 -0.095 0.000 1.008 183 I CA -0.582 60.645 61.300 -0.122 0.000 1.226 183 I CB 0.689 38.660 38.000 -0.048 0.000 1.371 183 I HN 0.486 nan 8.210 nan 0.000 0.468 184 A N 6.316 129.084 122.820 -0.087 0.000 2.560 184 A HA -0.132 4.187 4.320 -0.001 0.000 0.299 184 A C -2.239 175.306 177.584 -0.065 0.000 1.484 184 A CA -0.291 51.706 52.037 -0.067 0.000 0.749 184 A CB -1.915 17.049 19.000 -0.059 0.000 1.072 184 A HN 0.509 nan 8.150 nan 0.000 0.426 185 P HA 0.240 nan 4.420 nan 0.000 0.274 185 P C 0.218 177.522 177.300 0.007 0.000 1.246 185 P CA -0.051 63.066 63.100 0.029 0.000 0.795 185 P CB 0.576 32.333 31.700 0.095 0.000 1.006 186 Q N -0.429 119.414 119.800 0.072 0.000 2.318 186 Q HA 0.303 4.643 4.340 -0.001 0.000 0.222 186 Q C -0.201 175.852 176.000 0.089 0.000 1.003 186 Q CA -0.438 55.345 55.803 -0.034 0.000 0.936 186 Q CB 0.065 28.833 28.738 0.050 0.000 1.204 186 Q HN 0.324 nan 8.270 nan 0.000 0.524 187 F N -0.424 119.298 119.950 -0.381 0.000 3.084 187 F HA -0.286 4.241 4.527 -0.001 0.000 0.286 187 F C -0.107 175.620 175.800 -0.121 0.000 0.855 187 F CA 0.581 58.404 58.000 -0.296 0.000 1.091 187 F CB -2.237 36.776 39.000 0.022 0.000 1.177 187 F HN 0.639 nan 8.300 nan 0.000 0.542 188 F N -3.145 116.910 119.950 0.175 0.000 3.006 188 F HA -0.320 4.206 4.527 -0.002 0.000 0.289 188 F C 0.937 176.817 175.800 0.133 0.000 0.772 188 F CA 0.540 58.611 58.000 0.119 0.000 1.162 188 F CB -2.134 36.921 39.000 0.092 0.000 1.382 188 F HN 0.138 nan 8.300 nan 0.000 0.406 189 L N 0.214 121.591 121.223 0.256 0.000 2.873 189 L HA 0.037 4.376 4.340 -0.001 0.000 0.252 189 L C 0.959 177.911 176.870 0.137 0.000 1.266 189 L CA 0.414 55.400 54.840 0.244 0.000 1.111 189 L CB -0.823 41.453 42.059 0.362 0.000 1.440 189 L HN 0.136 nan 8.230 nan 0.000 0.427 190 T N 1.602 116.224 114.554 0.114 0.000 4.475 190 T HA 0.211 4.560 4.350 -0.001 0.000 0.254 190 T C 0.297 175.015 174.700 0.030 0.000 1.160 190 T CA -0.048 62.077 62.100 0.041 0.000 1.091 190 T CB -0.518 68.379 68.868 0.049 0.000 1.377 190 T HN 0.193 nan 8.240 nan 0.000 1.057 191 R N 0.649 121.161 120.500 0.019 0.000 2.668 191 R HA 0.541 4.880 4.340 -0.001 0.000 0.272 191 R C -0.534 175.759 176.300 -0.013 0.000 1.019 191 R CA -0.685 55.425 56.100 0.016 0.000 0.894 191 R CB 1.696 32.027 30.300 0.053 0.000 1.228 191 R HN 0.218 nan 8.270 nan 0.000 0.460 192 S N 0.059 115.747 115.700 -0.021 0.000 2.693 192 S HA 0.625 5.094 4.470 -0.001 0.000 0.276 192 S C -0.318 174.281 174.600 -0.001 0.000 1.192 192 S CA -0.665 57.515 58.200 -0.034 0.000 0.994 192 S CB 1.600 64.774 63.200 -0.044 0.000 1.012 192 S HN 0.247 nan 8.310 nan 0.000 0.550 193 V N 2.050 121.967 119.914 0.005 0.000 2.487 193 V HA 0.433 4.552 4.120 -0.001 0.000 0.298 193 V C -0.687 175.412 176.094 0.009 0.000 1.028 193 V CA -0.638 61.676 62.300 0.023 0.000 0.860 193 V CB 1.690 33.548 31.823 0.058 0.000 0.991 193 V HN 0.634 nan 8.190 nan 0.000 0.427 194 V N 6.656 126.567 119.914 -0.005 0.000 2.398 194 V HA 0.584 4.703 4.120 -0.001 0.000 0.286 194 V C -0.080 175.988 176.094 -0.043 0.000 1.026 194 V CA -0.385 61.905 62.300 -0.018 0.000 0.868 194 V CB 1.447 33.254 31.823 -0.027 0.000 0.982 194 V HN 0.808 nan 8.190 nan 0.000 0.443 195 I N 3.044 123.580 120.570 -0.056 0.000 2.892 195 I HA 0.768 4.937 4.170 -0.001 0.000 0.306 195 I C -2.854 173.120 176.117 -0.239 0.000 1.078 195 I CA -3.010 58.199 61.300 -0.153 0.000 1.032 195 I CB 2.569 40.548 38.000 -0.036 0.000 1.229 195 I HN 0.329 nan 8.210 nan 0.000 0.435 196 P HA 0.093 nan 4.420 nan 0.000 0.269 196 P C 0.504 177.661 177.300 -0.239 0.000 1.215 196 P CA -0.217 62.638 63.100 -0.409 0.000 0.780 196 P CB 0.787 32.084 31.700 -0.672 0.000 0.898 197 S N 0.756 116.368 115.700 -0.147 0.000 2.515 197 S HA -0.116 4.353 4.470 -0.001 0.000 0.231 197 S C 1.149 175.630 174.600 -0.198 0.000 0.987 197 S CA 0.638 58.729 58.200 -0.181 0.000 0.936 197 S CB -0.995 61.992 63.200 -0.354 0.000 0.766 197 S HN 0.545 nan 8.310 nan 0.000 0.528 198 N N 0.494 119.143 118.700 -0.085 0.000 2.383 198 N HA 0.099 4.838 4.740 -0.001 0.000 0.192 198 N C -0.780 174.873 175.510 0.239 0.000 1.141 198 N CA -0.257 52.804 53.050 0.019 0.000 0.851 198 N CB -0.603 37.899 38.487 0.025 0.000 0.976 198 N HN 0.286 nan 8.380 nan 0.000 0.465 199 F N 1.468 121.372 119.950 -0.076 0.000 2.404 199 F HA 0.433 4.960 4.527 -0.001 0.000 0.339 199 F C 0.735 176.513 175.800 -0.036 0.000 1.105 199 F CA -1.489 56.482 58.000 -0.049 0.000 1.087 199 F CB 1.226 40.219 39.000 -0.011 0.000 1.143 199 F HN -0.241 nan 8.300 nan 0.000 0.491 200 K N 1.870 122.309 120.400 0.065 0.000 2.154 200 K HA 0.643 4.962 4.320 -0.001 0.000 0.264 200 K C -1.088 175.546 176.600 0.057 0.000 1.008 200 K CA -0.592 55.718 56.287 0.038 0.000 0.937 200 K CB 1.242 33.730 32.500 -0.020 0.000 1.002 200 K HN 0.303 nan 8.250 nan 0.000 0.469 201 V N 2.096 122.046 119.914 0.059 0.000 2.487 201 V HA 0.291 4.411 4.120 -0.001 0.000 0.298 201 V C -0.576 175.536 176.094 0.030 0.000 1.028 201 V CA -1.095 61.239 62.300 0.057 0.000 0.860 201 V CB 1.672 33.539 31.823 0.073 0.000 0.991 201 V HN 0.438 nan 8.190 nan 0.000 0.427 202 V N 5.245 125.166 119.914 0.012 0.000 2.394 202 V HA 0.522 4.641 4.120 -0.001 0.000 0.282 202 V C -0.134 175.952 176.094 -0.014 0.000 1.031 202 V CA -0.449 61.850 62.300 -0.002 0.000 0.881 202 V CB 1.790 33.605 31.823 -0.014 0.000 0.982 202 V HN 0.648 nan 8.190 nan 0.000 0.451 203 V N 4.769 124.680 119.914 -0.006 0.000 2.540 203 V HA 0.537 4.656 4.120 -0.001 0.000 0.302 203 V C -0.294 175.792 176.094 -0.013 0.000 1.035 203 V CA -0.621 61.673 62.300 -0.011 0.000 0.873 203 V CB 1.855 33.686 31.823 0.013 0.000 0.992 203 V HN 0.932 nan 8.190 nan 0.000 0.428 204 E N 2.158 122.339 120.200 -0.033 0.000 2.272 204 E HA 0.595 4.944 4.350 -0.001 0.000 0.269 204 E C -0.938 175.677 176.600 0.025 0.000 0.877 204 E CA -0.498 55.897 56.400 -0.008 0.000 0.755 204 E CB 2.425 32.111 29.700 -0.023 0.000 1.192 204 E HN 0.787 nan 8.360 nan 0.000 0.422 205 S N 1.516 117.250 115.700 0.057 0.000 2.638 205 S HA 0.196 4.665 4.470 -0.001 0.000 0.298 205 S C 0.969 175.640 174.600 0.118 0.000 1.111 205 S CA -0.812 57.446 58.200 0.096 0.000 1.027 205 S CB 2.135 65.385 63.200 0.083 0.000 1.064 205 S HN 0.624 nan 8.310 nan 0.000 0.525 206 Q N 0.665 120.559 119.800 0.157 0.000 2.096 206 Q HA -0.201 4.138 4.340 -0.001 0.000 0.208 206 Q C 0.644 176.707 176.000 0.105 0.000 0.993 206 Q CA 1.737 57.630 55.803 0.149 0.000 0.862 206 Q CB 0.017 28.860 28.738 0.176 0.000 0.915 206 Q HN 0.802 nan 8.270 nan 0.000 0.416 207 R N -0.928 119.628 120.500 0.093 0.000 2.799 207 R HA 0.356 4.696 4.340 -0.001 0.000 0.270 207 R C -1.281 175.052 176.300 0.055 0.000 1.010 207 R CA -1.005 55.136 56.100 0.068 0.000 0.916 207 R CB 0.664 31.003 30.300 0.066 0.000 1.228 207 R HN -0.244 nan 8.270 nan 0.000 0.469 208 D N 1.575 122.000 120.400 0.042 0.000 2.531 208 D HA 0.116 4.755 4.640 -0.001 0.000 0.239 208 D C 0.260 176.577 176.300 0.028 0.000 1.144 208 D CA 0.720 54.739 54.000 0.032 0.000 0.869 208 D CB 0.446 41.261 40.800 0.025 0.000 1.160 208 D HN 0.486 nan 8.370 nan 0.000 0.484 209 I N -0.954 119.630 120.570 0.023 0.000 3.457 209 I HA 0.444 4.613 4.170 -0.001 0.000 0.307 209 I C -0.292 175.827 176.117 0.003 0.000 1.138 209 I CA -1.205 60.104 61.300 0.015 0.000 0.974 209 I CB 1.706 39.718 38.000 0.019 0.000 1.324 209 I HN -0.008 nan 8.210 nan 0.000 0.485 210 N N 2.138 120.834 118.700 -0.006 0.000 2.529 210 N HA 0.333 5.072 4.740 -0.001 0.000 0.278 210 N C -1.108 174.385 175.510 -0.029 0.000 1.146 210 N CA -0.287 52.751 53.050 -0.019 0.000 0.980 210 N CB 1.832 40.304 38.487 -0.025 0.000 1.124 210 N HN 0.599 nan 8.380 nan 0.000 0.458 211 M N 2.800 122.371 119.600 -0.047 0.000 2.149 211 M HA 0.320 4.799 4.480 -0.001 0.000 0.342 211 M C -1.778 174.468 176.300 -0.090 0.000 1.068 211 M CA -0.723 54.534 55.300 -0.071 0.000 0.991 211 M CB 0.542 33.082 32.600 -0.099 0.000 1.596 211 M HN 0.287 nan 8.290 nan 0.000 0.439 212 L N 5.835 127.009 121.223 -0.082 0.000 2.307 212 L HA 0.620 4.959 4.340 -0.001 0.000 0.284 212 L C -0.766 176.053 176.870 -0.084 0.000 1.023 212 L CA -0.528 54.259 54.840 -0.088 0.000 0.810 212 L CB 1.783 43.784 42.059 -0.095 0.000 1.231 212 L HN 0.401 nan 8.230 nan 0.000 0.423 213 V N 2.302 122.166 119.914 -0.083 0.000 2.378 213 V HA 0.305 4.424 4.120 -0.001 0.000 0.288 213 V C -0.275 175.812 176.094 -0.011 0.000 1.016 213 V CA -0.613 61.657 62.300 -0.051 0.000 0.840 213 V CB 1.301 33.078 31.823 -0.076 0.000 0.994 213 V HN 0.818 nan 8.190 nan 0.000 0.431 214 D N 4.461 124.865 120.400 0.008 0.000 2.737 214 D HA -0.218 4.421 4.640 -0.001 0.000 0.233 214 D C 1.371 177.660 176.300 -0.020 0.000 1.155 214 D CA 1.751 55.757 54.000 0.009 0.000 0.667 214 D CB -0.915 39.907 40.800 0.038 0.000 1.060 214 D HN 1.395 nan 8.370 nan 0.000 0.427 215 G N -2.108 106.662 108.800 -0.050 0.000 2.162 215 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.260 215 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.260 215 G C 0.336 175.196 174.900 -0.067 0.000 0.976 215 G CA 0.273 45.323 45.100 -0.084 0.000 0.655 215 G HN 0.573 nan 8.290 nan 0.000 0.533 216 V N 1.493 121.379 119.914 -0.047 0.000 2.370 216 V HA 0.585 4.704 4.120 -0.001 0.000 0.279 216 V C 0.880 176.945 176.094 -0.048 0.000 1.029 216 V CA -0.704 61.574 62.300 -0.037 0.000 0.870 216 V CB 1.521 33.337 31.823 -0.013 0.000 0.984 216 V HN 0.474 nan 8.190 nan 0.000 0.451 217 L N 4.628 125.823 121.223 -0.048 0.000 2.485 217 L HA 0.188 4.527 4.340 -0.001 0.000 0.275 217 L C 1.064 177.909 176.870 -0.041 0.000 1.207 217 L CA 1.372 56.182 54.840 -0.049 0.000 0.855 217 L CB 1.115 43.149 42.059 -0.041 0.000 1.114 217 L HN 0.772 nan 8.230 nan 0.000 0.485 218 T N 1.896 116.417 114.554 -0.055 0.000 3.092 218 T HA 0.458 4.807 4.350 -0.001 0.000 0.273 218 T C -0.082 174.598 174.700 -0.034 0.000 0.898 218 T CA 0.201 62.266 62.100 -0.059 0.000 0.868 218 T CB 0.175 68.930 68.868 -0.188 0.000 1.228 218 T HN 1.092 nan 8.240 nan 0.000 0.555 219 G N 1.272 110.052 108.800 -0.033 0.000 2.334 219 G HA2 0.146 4.106 3.960 -0.001 0.000 0.315 219 G HA3 0.146 4.106 3.960 -0.001 0.000 0.315 219 G C -1.974 172.915 174.900 -0.018 0.000 1.284 219 G CA -1.003 44.090 45.100 -0.012 0.000 0.985 219 G HN 0.200 nan 8.290 nan 0.000 0.504 220 K N 0.286 120.684 120.400 -0.004 0.000 2.221 220 K HA 0.758 5.077 4.320 -0.001 0.000 0.258 220 K C -0.718 175.886 176.600 0.006 0.000 0.944 220 K CA -0.542 55.745 56.287 -0.001 0.000 0.823 220 K CB 2.013 34.516 32.500 0.005 0.000 1.113 220 K HN 0.694 nan 8.250 nan 0.000 0.431 221 T N 0.876 115.433 114.554 0.006 0.000 2.883 221 T HA 0.322 4.671 4.350 -0.001 0.000 0.296 221 T C 0.310 175.022 174.700 0.021 0.000 1.117 221 T CA -0.916 61.193 62.100 0.014 0.000 1.006 221 T CB 2.163 71.038 68.868 0.010 0.000 1.191 221 T HN 0.429 nan 8.240 nan 0.000 0.508 222 K N -0.258 120.158 120.400 0.026 0.000 2.373 222 K HA 0.291 4.610 4.320 -0.001 0.000 0.200 222 K C 0.359 176.977 176.600 0.030 0.000 1.054 222 K CA -0.016 56.291 56.287 0.034 0.000 1.065 222 K CB 0.665 33.187 32.500 0.037 0.000 0.886 222 K HN 0.413 nan 8.250 nan 0.000 0.546 223 R N 1.281 121.795 120.500 0.024 0.000 2.560 223 R HA 0.255 4.595 4.340 -0.001 0.000 0.267 223 R C -1.759 174.552 176.300 0.020 0.000 1.150 223 R CA -0.471 55.640 56.100 0.019 0.000 0.997 223 R CB 0.861 31.173 30.300 0.019 0.000 1.250 223 R HN 0.108 nan 8.270 nan 0.000 0.433 224 I N -0.583 119.998 120.570 0.018 0.000 2.785 224 I HA 0.644 4.813 4.170 -0.001 0.000 0.302 224 I C -1.097 175.034 176.117 0.024 0.000 1.069 224 I CA -0.845 60.469 61.300 0.024 0.000 1.045 224 I CB 2.358 40.371 38.000 0.021 0.000 1.236 224 I HN 0.657 nan 8.210 nan 0.000 0.429 225 E N 3.910 124.128 120.200 0.031 0.000 2.210 225 E HA 0.674 5.023 4.350 -0.001 0.000 0.266 225 E C -1.904 174.722 176.600 0.042 0.000 0.883 225 E CA -0.770 55.647 56.400 0.029 0.000 0.761 225 E CB 2.397 32.109 29.700 0.019 0.000 1.156 225 E HN 0.608 nan 8.360 nan 0.000 0.412 226 V N 4.937 124.879 119.914 0.047 0.000 2.588 226 V HA 0.508 4.627 4.120 -0.001 0.000 0.304 226 V C -0.685 175.449 176.094 0.067 0.000 1.042 226 V CA -0.639 61.701 62.300 0.066 0.000 0.877 226 V CB 1.630 33.498 31.823 0.075 0.000 0.996 226 V HN 0.754 nan 8.190 nan 0.000 0.425 227 K N 2.674 123.118 120.400 0.073 0.000 2.533 227 K HA 0.596 4.915 4.320 -0.001 0.000 0.272 227 K C -0.955 175.688 176.600 0.073 0.000 0.985 227 K CA -1.145 55.176 56.287 0.057 0.000 0.876 227 K CB 2.292 34.806 32.500 0.024 0.000 1.452 227 K HN 0.368 nan 8.250 nan 0.000 0.439 228 K N 1.472 121.872 120.400 -0.001 0.000 2.451 228 K HA 0.019 4.338 4.320 -0.001 0.000 0.280 228 K C -0.261 176.353 176.600 0.023 0.000 1.020 228 K CA 0.073 56.329 56.287 -0.053 0.000 1.008 228 K CB 0.732 32.963 32.500 -0.449 0.000 0.917 228 K HN 0.657 nan 8.250 nan 0.000 0.478 229 S N 3.032 118.827 115.700 0.158 0.000 2.693 229 S HA 0.159 4.628 4.470 -0.001 0.000 0.276 229 S C 1.099 175.793 174.600 0.157 0.000 1.192 229 S CA -0.667 57.625 58.200 0.154 0.000 0.994 229 S CB 1.528 64.856 63.200 0.215 0.000 1.012 229 S HN 0.834 nan 8.310 nan 0.000 0.550 230 R N 0.861 121.440 120.500 0.133 0.000 2.153 230 R HA 0.090 4.429 4.340 -0.001 0.000 0.218 230 R C 0.273 176.741 176.300 0.280 0.000 1.072 230 R CA 0.381 56.574 56.100 0.155 0.000 0.990 230 R CB -0.142 30.218 30.300 0.099 0.000 0.889 230 R HN 0.604 nan 8.270 nan 0.000 0.452 231 R N 0.948 121.600 120.500 0.254 0.000 2.623 231 R HA 0.009 4.348 4.340 -0.001 0.000 0.271 231 R C -0.699 175.963 176.300 0.603 0.000 1.043 231 R CA 0.420 56.690 56.100 0.284 0.000 1.083 231 R CB 0.399 30.745 30.300 0.076 0.000 0.974 231 R HN 0.150 nan 8.270 nan 0.000 0.436 232 Y N -2.359 118.195 120.300 0.423 0.000 2.638 232 Y HA 0.553 5.102 4.550 -0.001 0.000 0.335 232 Y C -1.320 174.729 175.900 0.249 0.000 1.155 232 Y CA -1.357 56.932 58.100 0.315 0.000 1.046 232 Y CB 1.094 39.684 38.460 0.216 0.000 1.303 232 Y HN 0.257 nan 8.280 nan 0.000 0.460 233 V N 2.736 122.746 119.914 0.160 0.000 2.581 233 V HA 0.646 4.766 4.120 -0.001 0.000 0.303 233 V C -0.892 175.295 176.094 0.155 0.000 1.041 233 V CA -0.896 61.444 62.300 0.066 0.000 0.907 233 V CB 1.631 33.425 31.823 -0.048 0.000 0.994 233 V HN 0.940 nan 8.190 nan 0.000 0.442 234 R N 5.829 126.405 120.500 0.127 0.000 2.229 234 R HA 0.644 4.983 4.340 -0.001 0.000 0.332 234 R C -1.113 175.196 176.300 0.015 0.000 0.989 234 R CA -0.428 55.751 56.100 0.132 0.000 0.842 234 R CB 0.987 31.396 30.300 0.183 0.000 1.119 234 R HN 0.804 nan 8.270 nan 0.000 0.456 235 I N 6.018 126.565 120.570 -0.039 0.000 2.433 235 I HA 0.271 4.441 4.170 -0.001 0.000 0.292 235 I C -0.437 175.578 176.117 -0.170 0.000 1.001 235 I CA -0.882 60.345 61.300 -0.122 0.000 1.119 235 I CB 1.888 39.796 38.000 -0.153 0.000 1.289 235 I HN 0.438 nan 8.210 nan 0.000 0.438 236 L N 6.529 127.595 121.223 -0.262 0.000 2.276 236 L HA 0.524 4.863 4.340 -0.001 0.000 0.286 236 L C -0.182 176.503 176.870 -0.308 0.000 1.061 236 L CA -0.762 53.861 54.840 -0.363 0.000 0.807 236 L CB 0.561 42.132 42.059 -0.813 0.000 1.177 236 L HN 0.467 nan 8.230 nan 0.000 0.429 237 R N 3.453 123.852 120.500 -0.168 0.000 2.637 237 R HA 0.510 4.849 4.340 -0.001 0.000 0.291 237 R C -2.593 173.757 176.300 0.083 0.000 0.963 237 R CA -2.472 53.517 56.100 -0.184 0.000 0.901 237 R CB 1.448 31.606 30.300 -0.237 0.000 1.160 237 R HN 0.286 nan 8.270 nan 0.000 0.457 238 P HA 0.090 nan 4.420 nan 0.000 0.269 238 P C -1.994 175.336 177.300 0.050 0.000 1.209 238 P CA -1.148 61.986 63.100 0.057 0.000 0.776 238 P CB 0.353 32.023 31.700 -0.051 0.000 0.876 239 P HA -0.158 nan 4.420 nan 0.000 0.218 239 P C 1.096 178.423 177.300 0.045 0.000 1.148 239 P CA 1.600 64.722 63.100 0.038 0.000 0.822 239 P CB -0.047 31.663 31.700 0.016 0.000 0.784 240 E N -2.208 118.014 120.200 0.037 0.000 2.347 240 E HA -0.116 4.233 4.350 -0.001 0.000 0.196 240 E C 0.472 177.083 176.600 0.019 0.000 1.008 240 E CA 0.011 56.424 56.400 0.022 0.000 0.852 240 E CB -0.756 28.952 29.700 0.013 0.000 0.783 240 E HN 0.326 nan 8.360 nan 0.000 0.505 241 Y N 2.033 122.282 120.300 -0.086 0.000 2.805 241 Y HA -0.039 4.510 4.550 -0.002 0.000 0.331 241 Y C -0.369 175.495 175.900 -0.061 0.000 1.241 241 Y CA 0.076 58.111 58.100 -0.109 0.000 1.546 241 Y CB 0.311 38.679 38.460 -0.153 0.000 1.248 241 Y HN -0.179 nan 8.280 nan 0.000 0.559 242 D N 5.410 125.433 120.400 -0.629 0.000 2.549 242 D HA 0.025 4.664 4.640 -0.001 0.000 0.251 242 D C -0.011 175.919 176.300 -0.618 0.000 1.153 242 D CA -0.570 53.174 54.000 -0.426 0.000 0.861 242 D CB 0.502 41.172 40.800 -0.218 0.000 1.207 242 D HN 0.637 nan 8.370 nan 0.000 0.543 243 Y N 3.963 123.943 120.300 -0.533 0.000 2.293 243 Y HA -0.086 4.463 4.550 -0.001 0.000 0.291 243 Y C 1.316 177.059 175.900 -0.261 0.000 1.137 243 Y CA 1.316 59.196 58.100 -0.368 0.000 1.202 243 Y CB 0.148 38.521 38.460 -0.145 0.000 0.990 243 Y HN 0.273 nan 8.280 nan 0.000 0.537 244 V N 0.234 119.999 119.914 -0.249 0.000 2.407 244 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 244 V C 2.247 178.215 176.094 -0.211 0.000 1.055 244 V CA 2.392 64.556 62.300 -0.227 0.000 1.049 244 V CB -1.024 30.780 31.823 -0.031 0.000 0.662 244 V HN 0.529 nan 8.190 nan 0.000 0.455 245 T N 0.105 114.522 114.554 -0.228 0.000 2.759 245 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 245 T C 1.879 176.416 174.700 -0.272 0.000 1.042 245 T CA 1.695 63.666 62.100 -0.216 0.000 1.140 245 T CB -0.197 68.538 68.868 -0.222 0.000 0.864 245 T HN 0.352 nan 8.240 nan 0.000 0.455 246 V N 1.062 120.728 119.914 -0.412 0.000 2.453 246 V HA -0.040 4.079 4.120 -0.001 0.000 0.247 246 V C 2.340 178.166 176.094 -0.447 0.000 1.048 246 V CA 1.039 63.023 62.300 -0.528 0.000 1.049 246 V CB -0.609 30.708 31.823 -0.843 0.000 0.672 246 V HN 0.484 nan 8.190 nan 0.000 0.457 247 I N -0.211 120.155 120.570 -0.339 0.000 2.208 247 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 247 I C 2.814 178.919 176.117 -0.019 0.000 1.097 247 I CA 1.702 62.946 61.300 -0.093 0.000 1.363 247 I CB -0.363 37.545 38.000 -0.152 0.000 1.051 247 I HN 0.237 nan 8.210 nan 0.000 0.413 248 R N 0.362 120.826 120.500 -0.060 0.000 2.062 248 R HA -0.120 4.219 4.340 -0.001 0.000 0.229 248 R C 1.955 178.225 176.300 -0.049 0.000 1.128 248 R CA 1.484 57.569 56.100 -0.024 0.000 0.960 248 R CB -0.264 30.012 30.300 -0.039 0.000 0.855 248 R HN 0.305 nan 8.270 nan 0.000 0.432 249 D N 0.236 120.575 120.400 -0.102 0.000 2.103 249 D HA -0.141 4.498 4.640 -0.001 0.000 0.199 249 D C 1.741 177.989 176.300 -0.088 0.000 0.978 249 D CA 1.344 55.285 54.000 -0.098 0.000 0.829 249 D CB 0.064 40.788 40.800 -0.128 0.000 0.981 249 D HN 0.145 nan 8.370 nan 0.000 0.464 250 K N -0.078 120.249 120.400 -0.123 0.000 2.244 250 K HA 0.134 4.453 4.320 -0.001 0.000 0.200 250 K C 1.799 178.396 176.600 -0.005 0.000 1.052 250 K CA 0.258 56.490 56.287 -0.093 0.000 0.980 250 K CB 0.211 32.593 32.500 -0.196 0.000 0.838 250 K HN 0.027 nan 8.250 nan 0.000 0.481 251 L N -0.155 121.088 121.223 0.034 0.000 2.477 251 L HA 0.295 4.634 4.340 -0.001 0.000 0.220 251 L C 1.042 177.965 176.870 0.088 0.000 1.106 251 L CA 0.430 55.324 54.840 0.089 0.000 0.851 251 L CB 0.221 42.359 42.059 0.131 0.000 0.994 251 L HN 0.548 nan 8.230 nan 0.000 0.462 252 G N 0.029 108.867 108.800 0.064 0.000 2.153 252 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.252 252 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.252 252 G C -0.063 174.897 174.900 0.100 0.000 0.994 252 G CA 0.041 45.175 45.100 0.057 0.000 0.698 252 G HN 0.381 nan 8.290 nan 0.000 0.521 253 Y N 0.234 120.529 120.300 -0.008 0.000 2.328 253 Y HA 0.448 4.997 4.550 -0.001 0.000 0.337 253 Y C 1.212 177.109 175.900 -0.004 0.000 1.008 253 Y CA 0.219 58.320 58.100 0.000 0.000 1.129 253 Y CB 1.438 39.906 38.460 0.013 0.000 1.185 253 Y HN 1.142 nan 8.280 nan 0.000 0.476 254 G N 4.363 112.959 108.800 -0.340 0.000 2.143 254 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 254 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 254 G C 0.193 175.038 174.900 -0.091 0.000 0.991 254 G CA -0.163 44.802 45.100 -0.224 0.000 0.689 254 G HN 0.680 nan 8.290 nan 0.000 0.522 255 R N 0.222 120.676 120.500 -0.076 0.000 2.522 255 R HA 0.296 4.635 4.340 -0.001 0.000 0.284 255 R C 1.341 177.606 176.300 -0.057 0.000 1.032 255 R CA -0.119 55.950 56.100 -0.052 0.000 1.049 255 R CB 0.477 30.752 30.300 -0.042 0.000 0.956 255 R HN 0.494 nan 8.270 nan 0.000 0.422 256 R N 0.000 120.474 120.500 -0.043 0.000 2.786 256 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 256 R CA 0.000 56.077 56.100 -0.039 0.000 0.921 256 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 256 R HN 0.000 nan 8.270 nan 0.000 0.535