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 3k32_1_D DATA FIRST_RESID 5 DATA SEQUENCE DVHVLFSGGK DSSLSAVILK KLGYNPHLIT INFGVIPSYK LAEETAKILG DATA SEQUENCE FKHKVITLDR KIVEKAADXI IEHKYPGPAI QYVHKTVLEI LADEYSILAD DATA SEQUENCE GTRRDDRVPK LSYSEIQSLE XRKNIQYITP LXGFGYKTLR HLASEFFILE DATA SEQUENCE EIXXXXXXSS DYEAEIRHIL KERGESPEKY FPEHKQTRVV GLKKEI 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.290 176.300 -0.016 0.000 2.045 5 D CA 0.000 54.023 54.000 0.038 0.000 0.868 5 D CB 0.000 40.753 40.800 -0.078 0.000 0.688 6 V N 1.997 121.825 119.914 -0.142 0.000 2.760 6 V HA 0.493 4.612 4.120 -0.000 0.000 0.309 6 V C -1.475 174.373 176.094 -0.409 0.000 1.077 6 V CA -0.402 61.760 62.300 -0.229 0.000 0.910 6 V CB 1.852 33.500 31.823 -0.291 0.000 1.008 6 V HN 0.596 nan 8.190 nan 0.000 0.424 7 H N 4.327 123.287 119.070 -0.184 0.000 2.541 7 H HA 0.649 5.205 4.556 -0.000 0.000 0.316 7 H C -0.494 174.727 175.328 -0.179 0.000 1.043 7 H CA -0.391 55.489 56.048 -0.280 0.000 1.232 7 H CB 1.690 31.055 29.762 -0.661 0.000 1.406 7 H HN 0.493 nan 8.280 nan 0.000 0.469 8 V N 4.860 124.736 119.914 -0.063 0.000 2.409 8 V HA 0.120 4.239 4.120 -0.000 0.000 0.291 8 V C -0.344 175.793 176.094 0.073 0.000 1.020 8 V CA -0.972 61.317 62.300 -0.019 0.000 0.848 8 V CB 1.243 33.019 31.823 -0.079 0.000 0.990 8 V HN 0.512 nan 8.190 nan 0.000 0.430 9 L N 5.584 126.878 121.223 0.118 0.000 2.477 9 L HA 0.304 4.644 4.340 -0.000 0.000 0.272 9 L C -0.476 176.526 176.870 0.220 0.000 1.157 9 L CA 0.758 55.694 54.840 0.160 0.000 0.889 9 L CB -0.328 41.841 42.059 0.184 0.000 1.158 9 L HN 0.596 nan 8.230 nan 0.000 0.473 10 F N 2.013 121.989 119.950 0.044 0.000 2.518 10 F HA 0.385 4.912 4.527 -0.000 0.000 0.323 10 F C 0.865 176.693 175.800 0.048 0.000 1.129 10 F CA -0.312 57.723 58.000 0.057 0.000 0.920 10 F CB 2.027 41.099 39.000 0.121 0.000 1.160 10 F HN 0.536 nan 8.300 nan 0.000 0.440 11 S N 2.656 117.993 115.700 -0.605 0.000 2.497 11 S HA 0.396 4.865 4.470 -0.000 0.000 0.218 11 S C 1.417 175.624 174.600 -0.657 0.000 1.023 11 S CA 0.525 58.437 58.200 -0.479 0.000 0.913 11 S CB 0.339 63.319 63.200 -0.367 0.000 0.800 11 S HN 1.805 nan 8.310 nan 0.000 0.505 12 G N 0.783 108.804 108.800 -1.297 0.000 2.234 12 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.235 12 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.235 12 G C 0.610 175.221 174.900 -0.481 0.000 0.997 12 G CA -0.040 44.553 45.100 -0.845 0.000 0.623 12 G HN 1.121 nan 8.290 nan 0.000 0.514 13 G N 0.416 108.965 108.800 -0.419 0.000 2.699 13 G HA2 0.438 4.398 3.960 -0.000 0.000 0.246 13 G HA3 0.438 4.398 3.960 -0.000 0.000 0.246 13 G C 1.043 175.820 174.900 -0.205 0.000 1.219 13 G CA 0.751 45.698 45.100 -0.256 0.000 0.866 13 G HN 0.997 nan 8.290 nan 0.000 0.572 14 K N -0.685 119.635 120.400 -0.132 0.000 2.097 14 K HA -0.042 4.277 4.320 -0.000 0.000 0.205 14 K C 1.168 177.792 176.600 0.039 0.000 1.050 14 K CA 1.499 57.731 56.287 -0.092 0.000 0.938 14 K CB 0.041 32.530 32.500 -0.019 0.000 0.718 14 K HN 0.318 nan 8.250 nan 0.000 0.442 15 D N 1.042 121.454 120.400 0.021 0.000 2.149 15 D HA -0.093 4.546 4.640 -0.000 0.000 0.201 15 D C 2.009 178.341 176.300 0.055 0.000 0.972 15 D CA 0.963 54.993 54.000 0.051 0.000 0.835 15 D CB -0.090 40.730 40.800 0.033 0.000 0.966 15 D HN 0.231 nan 8.370 nan 0.000 0.476 16 S N -0.083 115.609 115.700 -0.015 0.000 2.382 16 S HA -0.118 4.351 4.470 -0.000 0.000 0.228 16 S C 2.087 176.813 174.600 0.209 0.000 1.027 16 S CA 1.301 59.501 58.200 -0.001 0.000 0.991 16 S CB 0.009 63.055 63.200 -0.256 0.000 0.823 16 S HN 0.099 nan 8.310 nan 0.000 0.469 17 S N 1.346 117.164 115.700 0.197 0.000 2.371 17 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 17 S C 1.765 176.639 174.600 0.456 0.000 1.029 17 S CA 0.662 59.071 58.200 0.349 0.000 0.978 17 S CB -0.436 62.712 63.200 -0.087 0.000 0.833 17 S HN 0.425 nan 8.310 nan 0.000 0.466 18 L N 1.810 123.299 121.223 0.444 0.000 2.013 18 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 18 L C 2.841 179.837 176.870 0.209 0.000 1.073 18 L CA 1.865 56.938 54.840 0.388 0.000 0.753 18 L CB -0.759 41.428 42.059 0.212 0.000 0.890 18 L HN 0.505 nan 8.230 nan 0.000 0.432 19 S N -0.400 115.385 115.700 0.142 0.000 2.359 19 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 19 S C 2.102 176.727 174.600 0.041 0.000 1.035 19 S CA 1.056 59.294 58.200 0.063 0.000 1.018 19 S CB -0.528 62.704 63.200 0.054 0.000 0.876 19 S HN 0.425 nan 8.310 nan 0.000 0.448 20 A N 1.477 124.343 122.820 0.078 0.000 1.877 20 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 20 A C 2.493 180.039 177.584 -0.062 0.000 1.186 20 A CA 1.720 53.701 52.037 -0.093 0.000 0.620 20 A CB -1.285 17.618 19.000 -0.162 0.000 0.822 20 A HN 0.480 nan 8.150 nan 0.000 0.443 21 V N 0.151 120.179 119.914 0.189 0.000 2.287 21 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 21 V C 2.443 178.548 176.094 0.019 0.000 1.053 21 V CA 2.178 64.592 62.300 0.190 0.000 1.027 21 V CB -0.680 31.274 31.823 0.217 0.000 0.646 21 V HN 0.581 nan 8.190 nan 0.000 0.447 22 I N -0.929 119.656 120.570 0.026 0.000 2.151 22 I HA -0.277 3.893 4.170 -0.000 0.000 0.243 22 I C 2.339 178.466 176.117 0.018 0.000 1.080 22 I CA 1.317 62.619 61.300 0.004 0.000 1.339 22 I CB -0.400 37.596 38.000 -0.006 0.000 1.039 22 I HN 0.252 nan 8.210 nan 0.000 0.409 23 L N 0.704 121.924 121.223 -0.005 0.000 2.012 23 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 23 L C 2.465 179.387 176.870 0.088 0.000 1.073 23 L CA 1.841 56.700 54.840 0.032 0.000 0.748 23 L CB -1.190 40.792 42.059 -0.128 0.000 0.891 23 L HN 0.183 nan 8.230 nan 0.000 0.431 24 K N 0.334 120.717 120.400 -0.028 0.000 2.074 24 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 24 K C 1.955 178.562 176.600 0.011 0.000 1.048 24 K CA 1.657 57.942 56.287 -0.003 0.000 0.926 24 K CB -0.168 32.377 32.500 0.075 0.000 0.713 24 K HN 0.221 nan 8.250 nan 0.000 0.444 25 K N 0.029 120.422 120.400 -0.011 0.000 2.362 25 K HA -0.023 4.297 4.320 -0.000 0.000 0.200 25 K C 1.359 177.957 176.600 -0.005 0.000 1.046 25 K CA 0.894 57.160 56.287 -0.035 0.000 0.952 25 K CB 0.000 32.448 32.500 -0.088 0.000 0.753 25 K HN 0.228 nan 8.250 nan 0.000 0.466 26 L N -0.335 120.912 121.223 0.041 0.000 2.592 26 L HA 0.141 4.481 4.340 -0.000 0.000 0.227 26 L C 0.951 177.766 176.870 -0.093 0.000 1.127 26 L CA 0.252 55.114 54.840 0.037 0.000 0.884 26 L CB 0.096 42.252 42.059 0.161 0.000 1.065 26 L HN 0.384 nan 8.230 nan 0.000 0.457 27 G N -1.054 107.692 108.800 -0.090 0.000 2.144 27 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.218 27 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.218 27 G C -0.058 174.689 174.900 -0.256 0.000 0.988 27 G CA -0.458 44.538 45.100 -0.173 0.000 0.659 27 G HN 0.231 nan 8.290 nan 0.000 0.522 28 Y N 0.063 120.328 120.300 -0.059 0.000 2.298 28 Y HA 0.572 5.121 4.550 -0.000 0.000 0.329 28 Y C 0.807 176.644 175.900 -0.105 0.000 1.293 28 Y CA -0.462 57.591 58.100 -0.078 0.000 1.388 28 Y CB 0.758 39.160 38.460 -0.098 0.000 1.309 28 Y HN 0.125 nan 8.280 nan 0.000 0.544 29 N N 2.428 121.175 118.700 0.078 0.000 2.621 29 N HA 0.351 5.091 4.740 -0.000 0.000 0.237 29 N C -3.148 172.282 175.510 -0.134 0.000 0.997 29 N CA -2.542 50.486 53.050 -0.036 0.000 0.918 29 N CB 0.855 39.355 38.487 0.021 0.000 1.122 29 N HN 0.107 nan 8.380 nan 0.000 0.510 30 P HA 0.135 nan 4.420 nan 0.000 0.271 30 P C -1.071 175.917 177.300 -0.519 0.000 1.233 30 P CA 0.150 62.951 63.100 -0.498 0.000 0.764 30 P CB 0.205 31.346 31.700 -0.932 0.000 0.825 31 H N 2.728 121.552 119.070 -0.410 0.000 2.638 31 H HA 0.322 4.878 4.556 -0.000 0.000 0.303 31 H C -0.245 174.943 175.328 -0.234 0.000 1.034 31 H CA -0.594 55.272 56.048 -0.304 0.000 1.225 31 H CB 0.245 29.770 29.762 -0.395 0.000 1.394 31 H HN 0.192 nan 8.280 nan 0.000 0.477 32 L N 4.462 125.606 121.223 -0.132 0.000 2.349 32 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 32 L C -0.050 176.749 176.870 -0.119 0.000 1.115 32 L CA 0.197 54.969 54.840 -0.113 0.000 0.820 32 L CB 0.299 42.233 42.059 -0.207 0.000 1.135 32 L HN 0.603 nan 8.230 nan 0.000 0.445 33 I N 2.059 122.611 120.570 -0.031 0.000 2.499 33 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 33 I C -0.431 175.706 176.117 0.034 0.000 1.048 33 I CA -0.325 60.910 61.300 -0.109 0.000 1.062 33 I CB 2.163 40.126 38.000 -0.062 0.000 1.238 33 I HN 0.475 nan 8.210 nan 0.000 0.426 34 T N 6.035 120.574 114.554 -0.025 0.000 2.829 34 T HA 0.541 4.891 4.350 -0.000 0.000 0.280 34 T C -0.210 174.518 174.700 0.047 0.000 0.999 34 T CA -0.479 61.695 62.100 0.124 0.000 0.983 34 T CB 1.693 70.749 68.868 0.312 0.000 0.968 34 T HN 0.164 nan 8.240 nan 0.000 0.446 35 I N 3.795 124.414 120.570 0.081 0.000 2.365 35 I HA 0.341 4.511 4.170 -0.000 0.000 0.291 35 I C 0.505 176.595 176.117 -0.046 0.000 1.004 35 I CA -0.500 60.780 61.300 -0.034 0.000 1.311 35 I CB 0.885 38.906 38.000 0.036 0.000 1.401 35 I HN 0.635 nan 8.210 nan 0.000 0.491 36 N N 4.804 123.395 118.700 -0.182 0.000 2.319 36 N HA 0.362 5.102 4.740 -0.000 0.000 0.305 36 N C -0.703 174.625 175.510 -0.303 0.000 1.103 36 N CA -0.343 52.678 53.050 -0.048 0.000 0.815 36 N CB 1.962 40.534 38.487 0.141 0.000 1.288 36 N HN 0.279 nan 8.380 nan 0.000 0.493 37 F N 0.468 120.478 119.950 0.100 0.000 2.661 37 F HA 0.341 4.868 4.527 -0.000 0.000 0.306 37 F C 1.556 177.387 175.800 0.052 0.000 1.094 37 F CA 0.050 58.088 58.000 0.064 0.000 1.254 37 F CB 0.507 39.541 39.000 0.057 0.000 1.040 37 F HN 0.782 nan 8.300 nan 0.000 0.562 38 G N 0.700 109.600 108.800 0.166 0.000 2.225 38 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 38 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 38 G C 0.507 175.462 174.900 0.093 0.000 1.060 38 G CA 0.471 45.639 45.100 0.114 0.000 0.833 38 G HN 0.252 nan 8.290 nan 0.000 0.498 39 V N -0.216 119.748 119.914 0.084 0.000 2.854 39 V HA 0.492 4.612 4.120 -0.000 0.000 0.236 39 V C 1.134 177.147 176.094 -0.136 0.000 1.157 39 V CA 1.818 64.117 62.300 -0.002 0.000 1.187 39 V CB 0.242 32.083 31.823 0.029 0.000 0.949 39 V HN 0.851 nan 8.190 nan 0.000 0.488 40 I N -2.734 117.768 120.570 -0.112 0.000 2.841 40 I HA 0.493 4.663 4.170 -0.000 0.000 0.298 40 I C -3.069 172.966 176.117 -0.137 0.000 1.304 40 I CA -2.357 58.837 61.300 -0.178 0.000 1.019 40 I CB 2.251 40.077 38.000 -0.289 0.000 1.282 40 I HN -0.051 nan 8.210 nan 0.000 0.432 41 P HA 0.134 nan 4.420 nan 0.000 0.237 41 P C 0.720 177.599 177.300 -0.702 0.000 1.788 41 P CA -0.125 62.616 63.100 -0.598 0.000 1.061 41 P CB 0.047 31.427 31.700 -0.534 0.000 1.967 42 S N -0.045 115.427 115.700 -0.381 0.000 2.481 42 S HA -0.180 4.290 4.470 -0.000 0.000 0.231 42 S C 1.513 176.005 174.600 -0.180 0.000 0.996 42 S CA 0.240 58.314 58.200 -0.210 0.000 0.942 42 S CB -1.231 61.940 63.200 -0.048 0.000 0.768 42 S HN 0.392 nan 8.310 nan 0.000 0.520 43 Y N 1.072 121.390 120.300 0.031 0.000 2.632 43 Y HA 0.413 4.963 4.550 -0.000 0.000 0.301 43 Y C 1.752 177.667 175.900 0.024 0.000 1.172 43 Y CA -0.518 57.615 58.100 0.055 0.000 1.328 43 Y CB -0.633 37.894 38.460 0.111 0.000 1.016 43 Y HN 0.066 nan 8.280 nan 0.000 0.529 44 K N 0.807 121.168 120.400 -0.065 0.000 2.057 44 K HA -0.124 4.195 4.320 -0.000 0.000 0.207 44 K C 2.047 178.648 176.600 0.002 0.000 1.049 44 K CA 1.342 57.636 56.287 0.013 0.000 0.931 44 K CB -0.296 32.145 32.500 -0.099 0.000 0.714 44 K HN 0.425 nan 8.250 nan 0.000 0.440 45 L N 0.413 121.611 121.223 -0.041 0.000 1.989 45 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 45 L C 2.349 179.185 176.870 -0.058 0.000 1.071 45 L CA 1.733 56.536 54.840 -0.061 0.000 0.749 45 L CB -0.613 41.389 42.059 -0.095 0.000 0.890 45 L HN 0.255 nan 8.230 nan 0.000 0.431 46 A N -0.400 122.389 122.820 -0.052 0.000 1.873 46 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 46 A C 2.043 179.550 177.584 -0.129 0.000 1.193 46 A CA 1.998 54.021 52.037 -0.022 0.000 0.629 46 A CB -0.718 18.340 19.000 0.098 0.000 0.826 46 A HN 0.540 nan 8.150 nan 0.000 0.447 47 E N -0.530 119.508 120.200 -0.270 0.000 2.065 47 E HA -0.258 4.092 4.350 -0.000 0.000 0.201 47 E C 2.107 178.616 176.600 -0.151 0.000 1.016 47 E CA 1.760 57.958 56.400 -0.337 0.000 0.818 47 E CB -0.206 29.483 29.700 -0.018 0.000 0.749 47 E HN 0.761 nan 8.360 nan 0.000 0.453 48 E N -0.339 119.823 120.200 -0.063 0.000 2.051 48 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 48 E C 2.187 178.764 176.600 -0.039 0.000 0.991 48 E CA 1.585 57.960 56.400 -0.042 0.000 0.799 48 E CB -0.122 29.559 29.700 -0.031 0.000 0.748 48 E HN 0.215 nan 8.360 nan 0.000 0.449 49 T N 1.186 115.736 114.554 -0.006 0.000 2.759 49 T HA -0.170 4.180 4.350 -0.000 0.000 0.269 49 T C 2.015 176.736 174.700 0.034 0.000 1.042 49 T CA 1.154 63.273 62.100 0.033 0.000 1.140 49 T CB -0.240 68.691 68.868 0.104 0.000 0.864 49 T HN 0.248 nan 8.240 nan 0.000 0.455 50 A N 2.207 125.036 122.820 0.015 0.000 1.902 50 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 50 A C 2.287 179.790 177.584 -0.135 0.000 1.181 50 A CA 1.411 53.375 52.037 -0.121 0.000 0.623 50 A CB -0.399 18.501 19.000 -0.166 0.000 0.818 50 A HN 0.469 nan 8.150 nan 0.000 0.443 51 K N -0.386 119.954 120.400 -0.099 0.000 2.063 51 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 51 K C 1.844 178.368 176.600 -0.126 0.000 1.048 51 K CA 1.589 57.818 56.287 -0.096 0.000 0.928 51 K CB -0.479 31.983 32.500 -0.063 0.000 0.713 51 K HN 0.543 nan 8.250 nan 0.000 0.442 52 I N 0.979 121.482 120.570 -0.111 0.000 2.286 52 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 52 I C 2.012 178.021 176.117 -0.180 0.000 1.115 52 I CA 0.830 62.062 61.300 -0.114 0.000 1.392 52 I CB -0.161 37.789 38.000 -0.084 0.000 1.065 52 I HN 0.045 nan 8.210 nan 0.000 0.418 53 L N 0.293 121.358 121.223 -0.262 0.000 2.217 53 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 53 L C 1.743 178.099 176.870 -0.857 0.000 1.107 53 L CA 1.503 56.038 54.840 -0.509 0.000 0.783 53 L CB -1.369 40.385 42.059 -0.508 0.000 0.919 53 L HN 0.463 nan 8.230 nan 0.000 0.442 54 G N -1.751 106.699 108.800 -0.584 0.000 2.132 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.228 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.228 54 G C -0.011 174.631 174.900 -0.430 0.000 1.000 54 G CA -0.202 44.620 45.100 -0.464 0.000 0.693 54 G HN 0.104 nan 8.290 nan 0.000 0.515 55 F N 0.748 120.608 119.950 -0.149 0.000 2.450 55 F HA 0.586 5.112 4.527 -0.000 0.000 0.332 55 F C 0.962 176.658 175.800 -0.174 0.000 1.093 55 F CA -1.645 56.235 58.000 -0.200 0.000 1.003 55 F CB 1.180 40.018 39.000 -0.271 0.000 1.151 55 F HN -0.101 nan 8.300 nan 0.000 0.474 56 K N 1.910 122.312 120.400 0.004 0.000 2.355 56 K HA 0.103 4.423 4.320 -0.000 0.000 0.270 56 K C -0.462 176.163 176.600 0.040 0.000 1.003 56 K CA -0.017 56.261 56.287 -0.015 0.000 0.957 56 K CB 0.491 32.945 32.500 -0.078 0.000 0.939 56 K HN 0.664 nan 8.250 nan 0.000 0.482 57 H N 2.068 121.120 119.070 -0.029 0.000 2.806 57 H HA 0.309 4.865 4.556 -0.000 0.000 0.367 57 H C -1.557 173.774 175.328 0.004 0.000 1.136 57 H CA -0.674 55.363 56.048 -0.019 0.000 1.178 57 H CB 1.964 31.720 29.762 -0.011 0.000 1.718 57 H HN 0.512 nan 8.280 nan 0.000 0.540 58 K N 4.501 124.569 120.400 -0.553 0.000 2.565 58 K HA 0.231 4.551 4.320 -0.000 0.000 0.249 58 K C -1.405 174.926 176.600 -0.448 0.000 0.958 58 K CA -0.731 55.359 56.287 -0.329 0.000 0.806 58 K CB 2.050 34.469 32.500 -0.136 0.000 1.194 58 K HN 0.321 nan 8.250 nan 0.000 0.434 59 V N 6.351 126.084 119.914 -0.301 0.000 2.408 59 V HA 0.431 4.551 4.120 -0.000 0.000 0.267 59 V C -0.192 175.790 176.094 -0.187 0.000 1.047 59 V CA -0.459 61.696 62.300 -0.242 0.000 0.937 59 V CB 0.392 31.995 31.823 -0.367 0.000 0.999 59 V HN 0.712 nan 8.190 nan 0.000 0.472 60 I N 5.270 125.754 120.570 -0.144 0.000 2.437 60 I HA 0.705 4.874 4.170 -0.000 0.000 0.298 60 I C 0.048 176.071 176.117 -0.157 0.000 0.984 60 I CA 0.124 61.350 61.300 -0.123 0.000 1.214 60 I CB 2.059 40.009 38.000 -0.082 0.000 1.365 60 I HN 0.639 nan 8.210 nan 0.000 0.469 61 T N 7.684 122.154 114.554 -0.140 0.000 2.771 61 T HA 0.644 4.994 4.350 -0.000 0.000 0.281 61 T C -0.464 174.139 174.700 -0.161 0.000 0.982 61 T CA -0.346 61.661 62.100 -0.155 0.000 0.978 61 T CB 1.173 69.991 68.868 -0.084 0.000 0.930 61 T HN 0.332 nan 8.240 nan 0.000 0.447 62 L N 2.000 123.074 121.223 -0.248 0.000 2.309 62 L HA 0.488 4.828 4.340 -0.000 0.000 0.261 62 L C -0.117 176.782 176.870 0.049 0.000 1.021 62 L CA -0.876 53.875 54.840 -0.148 0.000 0.823 62 L CB 1.398 43.291 42.059 -0.277 0.000 1.366 62 L HN 0.496 nan 8.230 nan 0.000 0.423 63 D N 0.762 121.234 120.400 0.120 0.000 2.520 63 D HA -0.028 4.612 4.640 -0.000 0.000 0.243 63 D C 1.243 177.712 176.300 0.282 0.000 1.160 63 D CA 0.389 54.486 54.000 0.163 0.000 0.877 63 D CB 0.513 41.380 40.800 0.111 0.000 1.150 63 D HN 0.379 nan 8.370 nan 0.000 0.494 64 R N 3.579 124.212 120.500 0.221 0.000 2.170 64 R HA -0.230 4.110 4.340 -0.000 0.000 0.242 64 R C 1.601 177.956 176.300 0.091 0.000 1.145 64 R CA 1.415 57.629 56.100 0.190 0.000 0.984 64 R CB 0.088 30.465 30.300 0.129 0.000 0.869 64 R HN 0.297 nan 8.270 nan 0.000 0.455 65 K N 0.405 120.857 120.400 0.088 0.000 2.107 65 K HA -0.205 4.115 4.320 -0.000 0.000 0.211 65 K C 1.932 178.560 176.600 0.046 0.000 1.049 65 K CA 2.263 58.585 56.287 0.058 0.000 0.927 65 K CB -0.194 32.347 32.500 0.069 0.000 0.714 65 K HN 0.240 nan 8.250 nan 0.000 0.452 66 I N 0.127 120.737 120.570 0.067 0.000 2.163 66 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 66 I C 2.086 178.145 176.117 -0.097 0.000 1.085 66 I CA 1.423 62.755 61.300 0.053 0.000 1.347 66 I CB -0.231 37.805 38.000 0.060 0.000 1.044 66 I HN 0.100 nan 8.210 nan 0.000 0.408 67 V N -2.444 117.257 119.914 -0.355 0.000 2.591 67 V HA -0.075 4.045 4.120 -0.000 0.000 0.249 67 V C 2.194 178.201 176.094 -0.146 0.000 1.053 67 V CA 1.057 63.126 62.300 -0.385 0.000 1.068 67 V CB -0.783 30.663 31.823 -0.627 0.000 0.689 67 V HN 0.313 nan 8.190 nan 0.000 0.462 68 E N 1.623 121.773 120.200 -0.083 0.000 2.085 68 E HA -0.273 4.076 4.350 -0.000 0.000 0.194 68 E C 2.132 178.702 176.600 -0.049 0.000 0.994 68 E CA 2.070 58.446 56.400 -0.041 0.000 0.801 68 E CB -0.187 29.504 29.700 -0.015 0.000 0.743 68 E HN 0.746 nan 8.360 nan 0.000 0.453 69 K N 1.192 121.564 120.400 -0.047 0.000 2.148 69 K HA -0.023 4.297 4.320 -0.000 0.000 0.204 69 K C 1.926 178.468 176.600 -0.097 0.000 1.050 69 K CA 1.328 57.565 56.287 -0.083 0.000 0.942 69 K CB -0.266 32.179 32.500 -0.093 0.000 0.724 69 K HN 0.040 nan 8.250 nan 0.000 0.446 70 A N 1.031 123.829 122.820 -0.036 0.000 1.858 70 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 70 A C 2.478 180.042 177.584 -0.035 0.000 1.190 70 A CA 2.058 54.090 52.037 -0.008 0.000 0.617 70 A CB -1.340 17.659 19.000 -0.002 0.000 0.827 70 A HN 0.464 nan 8.150 nan 0.000 0.443 71 A N 0.105 122.897 122.820 -0.047 0.000 1.892 71 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 71 A C 1.106 178.628 177.584 -0.103 0.000 1.188 71 A CA 1.649 53.644 52.037 -0.070 0.000 0.631 71 A CB -0.905 18.062 19.000 -0.055 0.000 0.822 71 A HN 0.520 nan 8.150 nan 0.000 0.447 75 I N 1.856 122.283 120.570 -0.239 0.000 2.252 75 I HA -0.247 3.922 4.170 -0.000 0.000 0.245 75 I C 2.457 178.546 176.117 -0.046 0.000 1.102 75 I CA 1.849 63.047 61.300 -0.169 0.000 1.385 75 I CB -0.094 37.814 38.000 -0.152 0.000 1.064 75 I HN 0.279 nan 8.210 nan 0.000 0.414 76 E N 1.092 121.231 120.200 -0.102 0.000 2.077 76 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 76 E C 1.669 178.090 176.600 -0.299 0.000 0.989 76 E CA 1.936 58.200 56.400 -0.227 0.000 0.800 76 E CB -0.100 29.393 29.700 -0.345 0.000 0.746 76 E HN 0.601 nan 8.360 nan 0.000 0.452 77 H N -1.166 117.925 119.070 0.036 0.000 2.827 77 H HA 0.331 4.887 4.556 -0.000 0.000 0.269 77 H C 1.036 176.437 175.328 0.122 0.000 1.031 77 H CA 0.301 56.392 56.048 0.071 0.000 1.202 77 H CB 0.756 30.561 29.762 0.071 0.000 1.511 77 H HN -0.020 nan 8.280 nan 0.000 0.517 78 K N -0.205 120.349 120.400 0.257 0.000 9.127 78 K HA -0.315 4.005 4.320 -0.000 0.000 0.501 78 K C 0.107 176.868 176.600 0.268 0.000 0.371 78 K CA 1.778 58.257 56.287 0.320 0.000 1.951 78 K CB -1.521 31.064 32.500 0.141 0.000 0.721 78 K HN 0.398 nan 8.250 nan 0.000 1.023 79 Y N 3.582 123.932 120.300 0.084 0.000 2.620 79 Y HA 0.068 4.618 4.550 -0.000 0.000 0.330 79 Y C -1.733 174.175 175.900 0.013 0.000 1.186 79 Y CA -1.195 56.921 58.100 0.027 0.000 1.467 79 Y CB 0.829 39.305 38.460 0.027 0.000 1.262 79 Y HN 0.117 nan 8.280 nan 0.000 0.550 80 P HA 0.071 nan 4.420 nan 0.000 0.240 80 P C 1.457 178.449 177.300 -0.514 0.000 1.190 80 P CA 1.234 64.094 63.100 -0.400 0.000 0.781 80 P CB 0.232 31.750 31.700 -0.304 0.000 0.931 81 G N 2.179 110.248 108.800 -1.218 0.000 2.631 81 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 81 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 81 G C -0.756 173.983 174.900 -0.269 0.000 1.214 81 G CA 1.312 45.953 45.100 -0.765 0.000 0.785 81 G HN 0.246 nan 8.290 nan 0.000 0.596 82 P HA -0.129 nan 4.420 nan 0.000 0.215 82 P C 2.275 179.547 177.300 -0.047 0.000 1.163 82 P CA 2.394 65.406 63.100 -0.148 0.000 0.894 82 P CB -0.299 31.195 31.700 -0.343 0.000 0.791 83 A N -0.544 122.249 122.820 -0.045 0.000 1.883 83 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 83 A C 2.164 179.813 177.584 0.108 0.000 1.186 83 A CA 1.716 53.781 52.037 0.047 0.000 0.624 83 A CB -1.592 17.426 19.000 0.030 0.000 0.822 83 A HN 0.035 nan 8.150 nan 0.000 0.444 84 I N 0.046 120.662 120.570 0.077 0.000 2.179 84 I HA -0.225 3.944 4.170 -0.000 0.000 0.242 84 I C 2.648 178.849 176.117 0.139 0.000 1.088 84 I CA 1.238 62.620 61.300 0.135 0.000 1.357 84 I CB -1.614 36.469 38.000 0.138 0.000 1.051 84 I HN 0.397 nan 8.210 nan 0.000 0.409 85 Q N -0.024 119.836 119.800 0.099 0.000 2.062 85 Q HA -0.284 4.056 4.340 -0.000 0.000 0.209 85 Q C 2.289 178.368 176.000 0.132 0.000 0.996 85 Q CA 2.210 58.086 55.803 0.122 0.000 0.859 85 Q CB -1.080 27.712 28.738 0.089 0.000 0.920 85 Q HN 0.626 nan 8.270 nan 0.000 0.415 86 Y N 1.191 121.496 120.300 0.008 0.000 2.145 86 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 86 Y C 2.232 178.109 175.900 -0.038 0.000 1.145 86 Y CA 1.531 59.622 58.100 -0.016 0.000 1.148 86 Y CB -0.357 38.082 38.460 -0.034 0.000 0.981 86 Y HN -0.122 nan 8.280 nan 0.000 0.507 87 V N 0.286 120.059 119.914 -0.234 0.000 2.261 87 V HA -0.326 3.794 4.120 -0.000 0.000 0.246 87 V C 2.283 178.149 176.094 -0.380 0.000 1.047 87 V CA 2.428 64.452 62.300 -0.460 0.000 1.015 87 V CB -1.117 30.432 31.823 -0.456 0.000 0.642 87 V HN 0.523 nan 8.190 nan 0.000 0.446 88 H N 0.822 119.758 119.070 -0.225 0.000 2.289 88 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 88 H C 2.295 177.593 175.328 -0.049 0.000 1.091 88 H CA 2.292 58.339 56.048 -0.001 0.000 1.274 88 H CB -0.091 29.786 29.762 0.193 0.000 1.364 88 H HN 0.363 nan 8.280 nan 0.000 0.490 89 K N -1.006 119.341 120.400 -0.089 0.000 2.026 89 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 89 K C 2.284 178.750 176.600 -0.223 0.000 1.048 89 K CA 1.729 57.921 56.287 -0.160 0.000 0.929 89 K CB -0.189 32.267 32.500 -0.074 0.000 0.713 89 K HN 0.263 nan 8.250 nan 0.000 0.439 90 T N 1.241 115.615 114.554 -0.300 0.000 2.699 90 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 90 T C 2.007 176.576 174.700 -0.219 0.000 1.036 90 T CA 1.369 63.282 62.100 -0.312 0.000 1.147 90 T CB -0.250 68.290 68.868 -0.546 0.000 0.862 90 T HN -0.038 nan 8.240 nan 0.000 0.446 91 V N 1.292 121.074 119.914 -0.221 0.000 2.343 91 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 91 V C 2.470 178.481 176.094 -0.139 0.000 1.051 91 V CA 1.436 63.654 62.300 -0.138 0.000 1.036 91 V CB -0.641 31.143 31.823 -0.065 0.000 0.654 91 V HN 0.445 nan 8.190 nan 0.000 0.451 92 L N -0.508 120.584 121.223 -0.219 0.000 2.017 92 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 92 L C 2.799 179.587 176.870 -0.135 0.000 1.073 92 L CA 1.428 56.151 54.840 -0.196 0.000 0.745 92 L CB -0.693 41.182 42.059 -0.305 0.000 0.894 92 L HN 0.307 nan 8.230 nan 0.000 0.432 93 E N 0.256 120.372 120.200 -0.139 0.000 2.097 93 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 93 E C 2.202 178.753 176.600 -0.082 0.000 1.000 93 E CA 1.483 57.820 56.400 -0.104 0.000 0.804 93 E CB -0.291 29.351 29.700 -0.097 0.000 0.740 93 E HN 0.537 nan 8.360 nan 0.000 0.454 94 I N 0.167 120.688 120.570 -0.082 0.000 2.233 94 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 94 I C 2.111 178.191 176.117 -0.061 0.000 1.093 94 I CA 0.429 61.687 61.300 -0.071 0.000 1.380 94 I CB -0.128 37.832 38.000 -0.067 0.000 1.067 94 I HN 0.077 nan 8.210 nan 0.000 0.413 95 L N 0.831 122.039 121.223 -0.025 0.000 2.131 95 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 95 L C 2.577 179.468 176.870 0.034 0.000 1.092 95 L CA 1.844 56.717 54.840 0.054 0.000 0.759 95 L CB -1.390 40.739 42.059 0.117 0.000 0.903 95 L HN 0.199 nan 8.230 nan 0.000 0.435 96 A N -1.356 121.459 122.820 -0.009 0.000 2.172 96 A HA -0.140 4.179 4.320 -0.000 0.000 0.216 96 A C 1.729 179.279 177.584 -0.056 0.000 1.154 96 A CA 1.269 53.298 52.037 -0.013 0.000 0.701 96 A CB -0.410 18.570 19.000 -0.033 0.000 0.789 96 A HN 0.365 nan 8.150 nan 0.000 0.465 97 D N -0.702 119.642 120.400 -0.094 0.000 2.349 97 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 97 D C 1.365 177.543 176.300 -0.203 0.000 1.016 97 D CA 0.508 54.436 54.000 -0.121 0.000 0.870 97 D CB 0.245 40.981 40.800 -0.106 0.000 0.917 97 D HN 0.451 nan 8.370 nan 0.000 0.524 98 E N -0.637 119.366 120.200 -0.328 0.000 2.332 98 E HA 0.061 4.411 4.350 -0.000 0.000 0.202 98 E C -0.111 176.030 176.600 -0.765 0.000 0.877 98 E CA 0.336 56.346 56.400 -0.649 0.000 0.979 98 E CB 0.620 29.688 29.700 -1.054 0.000 0.969 98 E HN 0.261 nan 8.360 nan 0.000 0.495 99 Y N -0.147 120.069 120.300 -0.139 0.000 2.446 99 Y HA 0.322 4.871 4.550 -0.000 0.000 0.345 99 Y C 1.340 177.230 175.900 -0.017 0.000 0.984 99 Y CA -0.615 57.416 58.100 -0.115 0.000 1.058 99 Y CB 2.002 40.339 38.460 -0.206 0.000 1.220 99 Y HN -0.268 nan 8.280 nan 0.000 0.455 100 S N 1.597 117.405 115.700 0.181 0.000 2.425 100 S HA 0.204 4.674 4.470 -0.000 0.000 0.225 100 S C 0.420 175.102 174.600 0.136 0.000 1.024 100 S CA 0.650 58.924 58.200 0.122 0.000 0.951 100 S CB 0.011 63.269 63.200 0.097 0.000 0.796 100 S HN 0.442 nan 8.310 nan 0.000 0.498 101 I N 2.520 123.194 120.570 0.173 0.000 2.411 101 I HA 0.335 4.505 4.170 -0.000 0.000 0.284 101 I C -1.401 174.782 176.117 0.110 0.000 1.012 101 I CA -0.601 60.768 61.300 0.115 0.000 1.119 101 I CB 1.484 39.529 38.000 0.075 0.000 1.261 101 I HN 0.029 nan 8.210 nan 0.000 0.448 102 L N 5.485 126.774 121.223 0.110 0.000 2.330 102 L HA 0.890 5.230 4.340 -0.000 0.000 0.271 102 L C 0.013 176.918 176.870 0.059 0.000 1.013 102 L CA -0.520 54.394 54.840 0.124 0.000 0.816 102 L CB 1.787 43.973 42.059 0.212 0.000 1.287 102 L HN 0.724 nan 8.230 nan 0.000 0.435 103 A N 1.316 124.155 122.820 0.031 0.000 2.606 103 A HA 0.802 5.121 4.320 -0.000 0.000 0.293 103 A C -1.601 176.012 177.584 0.047 0.000 1.082 103 A CA -0.424 51.583 52.037 -0.049 0.000 0.685 103 A CB 1.777 20.689 19.000 -0.148 0.000 1.284 103 A HN 0.733 nan 8.150 nan 0.000 0.408 104 D N -1.052 119.370 120.400 0.037 0.000 2.867 104 D HA 0.569 5.209 4.640 -0.000 0.000 0.308 104 D C 0.514 176.855 176.300 0.068 0.000 1.202 104 D CA 0.230 54.305 54.000 0.125 0.000 1.035 104 D CB 0.565 41.547 40.800 0.302 0.000 1.427 104 D HN 0.750 nan 8.370 nan 0.000 0.570 105 G N -1.202 107.645 108.800 0.079 0.000 3.393 105 G HA2 0.199 4.159 3.960 -0.000 0.000 0.255 105 G HA3 0.199 4.159 3.960 -0.000 0.000 0.255 105 G C -0.060 174.865 174.900 0.041 0.000 1.097 105 G CA -0.301 44.827 45.100 0.046 0.000 0.780 105 G HN 0.447 nan 8.290 nan 0.000 0.540 106 T N 1.769 116.355 114.554 0.054 0.000 2.849 106 T HA 0.187 4.537 4.350 -0.000 0.000 0.289 106 T C 0.445 175.191 174.700 0.077 0.000 1.010 106 T CA 0.537 62.672 62.100 0.058 0.000 1.161 106 T CB 0.743 69.668 68.868 0.096 0.000 0.989 106 T HN 0.290 nan 8.240 nan 0.000 0.523 107 R N 1.489 122.040 120.500 0.086 0.000 2.787 107 R HA 0.474 4.814 4.340 -0.000 0.000 0.271 107 R C 1.571 177.941 176.300 0.116 0.000 0.993 107 R CA -1.064 55.105 56.100 0.115 0.000 0.993 107 R CB 0.781 31.155 30.300 0.123 0.000 1.155 107 R HN 0.480 nan 8.270 nan 0.000 0.486 108 R N 0.689 121.267 120.500 0.131 0.000 2.140 108 R HA -0.232 4.108 4.340 -0.000 0.000 0.250 108 R C 0.153 176.511 176.300 0.096 0.000 1.150 108 R CA 2.181 58.343 56.100 0.103 0.000 0.966 108 R CB -0.080 30.277 30.300 0.096 0.000 0.869 108 R HN 0.609 nan 8.270 nan 0.000 0.445 109 D N 0.435 120.902 120.400 0.111 0.000 2.363 109 D HA -0.013 4.627 4.640 -0.000 0.000 0.220 109 D C -0.305 176.048 176.300 0.089 0.000 0.994 109 D CA 0.566 54.625 54.000 0.098 0.000 0.890 109 D CB -0.133 40.736 40.800 0.114 0.000 0.906 109 D HN 0.217 nan 8.370 nan 0.000 0.530 110 D N 0.177 120.633 120.400 0.093 0.000 2.345 110 D HA 0.128 4.767 4.640 -0.000 0.000 0.247 110 D C 1.365 177.720 176.300 0.090 0.000 1.108 110 D CA -0.027 54.027 54.000 0.090 0.000 0.894 110 D CB 1.249 42.097 40.800 0.080 0.000 1.203 110 D HN 0.042 nan 8.370 nan 0.000 0.430 111 R N 0.315 120.875 120.500 0.101 0.000 2.237 111 R HA 0.225 4.565 4.340 -0.000 0.000 0.195 111 R C -0.163 176.207 176.300 0.117 0.000 0.956 111 R CA 0.114 56.279 56.100 0.110 0.000 1.029 111 R CB 0.877 31.251 30.300 0.123 0.000 0.972 111 R HN 0.139 nan 8.270 nan 0.000 0.493 112 V N 2.466 122.443 119.914 0.106 0.000 2.852 112 V HA 0.231 4.351 4.120 -0.000 0.000 0.300 112 V C -2.465 173.657 176.094 0.047 0.000 1.205 112 V CA -1.593 60.755 62.300 0.079 0.000 0.940 112 V CB 2.934 34.802 31.823 0.075 0.000 1.047 112 V HN 0.048 nan 8.190 nan 0.000 0.429 113 P HA 0.687 nan 4.420 nan 0.000 0.279 113 P C -1.651 175.662 177.300 0.022 0.000 1.252 113 P CA -0.651 62.441 63.100 -0.014 0.000 0.811 113 P CB 1.279 32.873 31.700 -0.177 0.000 1.035 114 K N 0.656 121.115 120.400 0.099 0.000 2.580 114 K HA 0.365 4.685 4.320 -0.000 0.000 0.258 114 K C -0.737 175.967 176.600 0.173 0.000 0.936 114 K CA -0.948 55.433 56.287 0.156 0.000 0.852 114 K CB 0.757 33.340 32.500 0.139 0.000 1.329 114 K HN 0.065 nan 8.250 nan 0.000 0.430 115 L N 3.068 124.417 121.223 0.210 0.000 2.453 115 L HA 0.113 4.452 4.340 -0.000 0.000 0.272 115 L C 1.097 178.063 176.870 0.159 0.000 1.182 115 L CA 0.297 55.226 54.840 0.147 0.000 0.858 115 L CB 0.777 42.889 42.059 0.089 0.000 1.120 115 L HN 1.073 nan 8.230 nan 0.000 0.474 116 S N 3.066 118.841 115.700 0.126 0.000 2.617 116 S HA -0.028 4.441 4.470 -0.000 0.000 0.255 116 S C 1.080 175.793 174.600 0.189 0.000 1.318 116 S CA -0.109 58.180 58.200 0.148 0.000 0.978 116 S CB 0.298 63.569 63.200 0.119 0.000 0.961 116 S HN 0.599 nan 8.310 nan 0.000 0.582 117 Y N 0.916 121.257 120.300 0.068 0.000 2.200 117 Y HA -0.118 4.432 4.550 -0.000 0.000 0.290 117 Y C 2.799 178.731 175.900 0.054 0.000 1.137 117 Y CA 1.840 59.979 58.100 0.066 0.000 1.163 117 Y CB -0.463 38.029 38.460 0.055 0.000 0.988 117 Y HN 0.851 nan 8.280 nan 0.000 0.518 118 S N -0.475 115.214 115.700 -0.018 0.000 2.387 118 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 118 S C 1.651 176.199 174.600 -0.087 0.000 1.026 118 S CA 1.243 59.375 58.200 -0.113 0.000 0.972 118 S CB -0.539 62.648 63.200 -0.021 0.000 0.814 118 S HN 0.610 nan 8.310 nan 0.000 0.477 119 E N 1.139 121.322 120.200 -0.027 0.000 2.085 119 E HA -0.091 4.258 4.350 -0.000 0.000 0.194 119 E C 1.980 178.541 176.600 -0.065 0.000 0.994 119 E CA 1.644 58.023 56.400 -0.034 0.000 0.801 119 E CB -0.380 29.317 29.700 -0.005 0.000 0.743 119 E HN 0.600 nan 8.360 nan 0.000 0.453 120 I N 0.876 121.421 120.570 -0.043 0.000 2.163 120 I HA -0.305 3.865 4.170 -0.000 0.000 0.240 120 I C 2.521 178.597 176.117 -0.069 0.000 1.081 120 I CA 1.169 62.455 61.300 -0.022 0.000 1.353 120 I CB -0.285 37.790 38.000 0.125 0.000 1.054 120 I HN 0.133 nan 8.210 nan 0.000 0.407 121 Q N -0.051 119.643 119.800 -0.177 0.000 2.096 121 Q HA -0.268 4.072 4.340 -0.000 0.000 0.208 121 Q C 2.396 178.331 176.000 -0.109 0.000 0.993 121 Q CA 2.200 57.887 55.803 -0.192 0.000 0.862 121 Q CB -0.315 28.221 28.738 -0.338 0.000 0.915 121 Q HN 0.409 nan 8.270 nan 0.000 0.416 122 S N 0.415 116.054 115.700 -0.100 0.000 2.356 122 S HA -0.118 4.352 4.470 -0.000 0.000 0.223 122 S C 1.810 176.373 174.600 -0.060 0.000 1.032 122 S CA 0.786 58.944 58.200 -0.070 0.000 1.005 122 S CB -0.238 62.925 63.200 -0.061 0.000 0.867 122 S HN 0.382 nan 8.310 nan 0.000 0.449 123 L N 0.998 122.177 121.223 -0.073 0.000 2.046 123 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 123 L C 1.215 178.058 176.870 -0.046 0.000 1.077 123 L CA 1.324 56.117 54.840 -0.078 0.000 0.747 123 L CB -0.438 41.538 42.059 -0.138 0.000 0.896 123 L HN 0.436 nan 8.230 nan 0.000 0.432 127 K N 0.708 121.095 120.400 -0.023 0.000 2.374 127 K HA 0.238 4.557 4.320 -0.000 0.000 0.202 127 K C -0.069 176.526 176.600 -0.008 0.000 1.040 127 K CA 0.043 56.318 56.287 -0.021 0.000 1.085 127 K CB 0.354 32.838 32.500 -0.028 0.000 0.873 127 K HN 0.073 nan 8.250 nan 0.000 0.539 128 N N 1.224 119.924 118.700 -0.000 0.000 2.725 128 N HA -0.193 4.546 4.740 -0.000 0.000 0.251 128 N C -0.828 174.698 175.510 0.027 0.000 1.031 128 N CA 0.932 53.989 53.050 0.012 0.000 0.720 128 N CB -1.205 37.286 38.487 0.007 0.000 0.930 128 N HN 0.507 nan 8.380 nan 0.000 0.543 129 I N -3.363 117.229 120.570 0.036 0.000 3.067 129 I HA 0.533 4.703 4.170 -0.000 0.000 0.312 129 I C -0.175 175.992 176.117 0.083 0.000 1.073 129 I CA -1.049 60.289 61.300 0.064 0.000 1.016 129 I CB 1.795 39.839 38.000 0.073 0.000 1.227 129 I HN -0.050 nan 8.210 nan 0.000 0.456 130 Q N 2.168 122.028 119.800 0.100 0.000 2.290 130 Q HA 0.340 4.679 4.340 -0.000 0.000 0.259 130 Q C -1.746 174.348 176.000 0.157 0.000 0.941 130 Q CA -0.614 55.255 55.803 0.111 0.000 0.912 130 Q CB 2.151 30.940 28.738 0.085 0.000 1.244 130 Q HN 0.597 nan 8.270 nan 0.000 0.441 131 Y N 3.912 124.227 120.300 0.024 0.000 2.335 131 Y HA 0.484 5.033 4.550 -0.000 0.000 0.339 131 Y C -1.186 174.729 175.900 0.025 0.000 0.987 131 Y CA -1.048 57.066 58.100 0.025 0.000 1.140 131 Y CB 0.586 39.067 38.460 0.036 0.000 1.173 131 Y HN 0.516 nan 8.280 nan 0.000 0.486 132 I N 5.980 126.324 120.570 -0.376 0.000 2.418 132 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 132 I C -0.508 175.334 176.117 -0.459 0.000 1.008 132 I CA -0.728 60.365 61.300 -0.345 0.000 1.104 132 I CB 1.997 39.849 38.000 -0.246 0.000 1.264 132 I HN 0.680 nan 8.210 nan 0.000 0.438 133 T N 2.763 117.103 114.554 -0.357 0.000 3.253 133 T HA 0.323 4.673 4.350 -0.000 0.000 0.391 133 T C -1.549 173.128 174.700 -0.039 0.000 1.527 133 T CA -1.568 60.405 62.100 -0.212 0.000 1.268 133 T CB 0.631 69.389 68.868 -0.183 0.000 1.126 133 T HN 0.364 nan 8.240 nan 0.000 0.620 134 P HA -0.024 nan 4.420 nan 0.000 0.216 134 P C 0.810 178.226 177.300 0.194 0.000 1.150 134 P CA 0.507 63.653 63.100 0.076 0.000 0.837 134 P CB 0.269 31.975 31.700 0.010 0.000 0.786 138 F N 1.703 121.676 119.950 0.038 0.000 2.477 138 F HA 0.676 5.202 4.527 -0.001 0.000 0.335 138 F C 0.889 176.720 175.800 0.052 0.000 1.130 138 F CA -1.000 57.024 58.000 0.040 0.000 0.948 138 F CB 1.888 40.912 39.000 0.040 0.000 1.154 138 F HN 0.102 nan 8.300 nan 0.000 0.439 139 G N 1.296 110.209 108.800 0.188 0.000 2.572 139 G HA2 0.048 4.008 3.960 -0.000 0.000 0.261 139 G HA3 0.048 4.008 3.960 -0.000 0.000 0.261 139 G C 0.532 175.549 174.900 0.196 0.000 1.197 139 G CA -0.302 44.900 45.100 0.171 0.000 0.870 139 G HN 0.832 nan 8.290 nan 0.000 0.548 140 Y N 0.445 120.796 120.300 0.085 0.000 2.132 140 Y HA -0.319 4.231 4.550 -0.000 0.000 0.280 140 Y C 2.695 178.638 175.900 0.071 0.000 1.193 140 Y CA 2.623 60.767 58.100 0.073 0.000 1.157 140 Y CB 0.063 38.558 38.460 0.057 0.000 0.966 140 Y HN 0.545 nan 8.280 nan 0.000 0.511 141 K N -0.821 119.604 120.400 0.042 0.000 2.025 141 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 141 K C 2.015 178.580 176.600 -0.059 0.000 1.049 141 K CA 1.932 58.188 56.287 -0.052 0.000 0.933 141 K CB -0.428 32.113 32.500 0.069 0.000 0.714 141 K HN 0.314 nan 8.250 nan 0.000 0.438 142 T N 2.470 117.044 114.554 0.033 0.000 2.643 142 T HA -0.118 4.231 4.350 -0.000 0.000 0.264 142 T C 1.956 176.684 174.700 0.047 0.000 1.045 142 T CA 1.169 63.325 62.100 0.093 0.000 1.155 142 T CB -0.393 68.601 68.868 0.210 0.000 0.863 142 T HN 0.094 nan 8.240 nan 0.000 0.420 143 L N 0.708 121.939 121.223 0.014 0.000 2.089 143 L HA -0.206 4.133 4.340 -0.000 0.000 0.213 143 L C 2.867 179.644 176.870 -0.155 0.000 1.079 143 L CA 1.644 56.440 54.840 -0.074 0.000 0.758 143 L CB -0.624 41.414 42.059 -0.035 0.000 0.891 143 L HN 0.225 nan 8.230 nan 0.000 0.433 144 R N -0.647 119.710 120.500 -0.238 0.000 2.073 144 R HA -0.224 4.116 4.340 -0.000 0.000 0.234 144 R C 2.617 178.813 176.300 -0.173 0.000 1.134 144 R CA 1.677 57.615 56.100 -0.270 0.000 0.952 144 R CB -0.462 29.578 30.300 -0.433 0.000 0.850 144 R HN 0.472 nan 8.270 nan 0.000 0.433 145 H N 0.618 119.571 119.070 -0.195 0.000 2.353 145 H HA -0.115 4.440 4.556 -0.001 0.000 0.300 145 H C 1.934 177.093 175.328 -0.282 0.000 1.090 145 H CA 1.867 57.805 56.048 -0.183 0.000 1.327 145 H CB -0.056 29.626 29.762 -0.133 0.000 1.383 145 H HN 0.289 nan 8.280 nan 0.000 0.508 146 L N 0.358 121.295 121.223 -0.477 0.000 2.093 146 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 146 L C 3.150 179.488 176.870 -0.887 0.000 1.085 146 L CA 0.846 55.208 54.840 -0.798 0.000 0.755 146 L CB -0.484 41.269 42.059 -0.510 0.000 0.904 146 L HN 0.316 nan 8.230 nan 0.000 0.435 147 A N 0.064 122.623 122.820 -0.435 0.000 1.858 147 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 147 A C 2.522 179.958 177.584 -0.247 0.000 1.190 147 A CA 1.970 53.892 52.037 -0.191 0.000 0.617 147 A CB -0.890 18.137 19.000 0.045 0.000 0.827 147 A HN 0.487 nan 8.150 nan 0.000 0.443 148 S N -0.366 115.180 115.700 -0.256 0.000 2.419 148 S HA -0.205 4.265 4.470 -0.000 0.000 0.235 148 S C 1.635 176.063 174.600 -0.286 0.000 1.019 148 S CA 1.614 59.693 58.200 -0.201 0.000 0.982 148 S CB -0.385 62.710 63.200 -0.175 0.000 0.789 148 S HN 0.554 nan 8.310 nan 0.000 0.490 149 E N 0.541 120.417 120.200 -0.540 0.000 2.051 149 E HA 0.041 4.390 4.350 -0.000 0.000 0.189 149 E C 1.583 178.023 176.600 -0.267 0.000 0.979 149 E CA 0.936 57.038 56.400 -0.497 0.000 0.803 149 E CB -0.316 28.909 29.700 -0.792 0.000 0.761 149 E HN 0.678 nan 8.360 nan 0.000 0.451 150 F N -0.640 119.023 119.950 -0.479 0.000 2.569 150 F HA 0.168 4.695 4.527 -0.001 0.000 0.295 150 F C 0.685 176.158 175.800 -0.545 0.000 1.115 150 F CA 0.017 57.625 58.000 -0.654 0.000 1.450 150 F CB -0.108 38.217 39.000 -1.125 0.000 1.107 150 F HN -0.186 nan 8.300 nan 0.000 0.563 151 F N -0.369 119.633 119.950 0.086 0.000 2.563 151 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 151 F C -0.002 175.801 175.800 0.004 0.000 1.076 151 F CA -2.235 55.792 58.000 0.045 0.000 0.921 151 F CB 1.021 40.043 39.000 0.038 0.000 1.209 151 F HN -0.405 nan 8.300 nan 0.000 0.462 152 I N 3.896 124.601 120.570 0.225 0.000 2.371 152 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 152 I C -0.423 175.748 176.117 0.089 0.000 1.028 152 I CA -0.154 61.213 61.300 0.112 0.000 1.345 152 I CB 0.610 38.651 38.000 0.068 0.000 1.407 152 I HN 0.337 nan 8.210 nan 0.000 0.501 153 L N 6.085 127.345 121.223 0.061 0.000 2.286 153 L HA 0.708 5.048 4.340 -0.000 0.000 0.265 153 L C -0.269 176.609 176.870 0.014 0.000 1.012 153 L CA -0.612 54.248 54.840 0.034 0.000 0.818 153 L CB 2.126 44.212 42.059 0.044 0.000 1.337 153 L HN 0.609 nan 8.230 nan 0.000 0.438 154 E N -0.031 120.171 120.200 0.002 0.000 2.417 154 E HA 0.166 4.516 4.350 -0.000 0.000 0.280 154 E C -1.982 174.616 176.600 -0.004 0.000 1.112 154 E CA -0.682 55.718 56.400 -0.001 0.000 0.863 154 E CB 2.279 31.975 29.700 -0.007 0.000 1.346 154 E HN 0.639 nan 8.360 nan 0.000 0.443 155 E N 2.416 122.615 120.200 -0.002 0.000 2.175 155 E HA 0.425 4.775 4.350 -0.000 0.000 0.278 155 E C -0.208 176.388 176.600 -0.007 0.000 0.969 155 E CA -0.554 55.845 56.400 -0.001 0.000 0.796 155 E CB 0.980 30.683 29.700 0.005 0.000 1.104 155 E HN 0.379 nan 8.360 nan 0.000 0.395 164 S N 2.821 118.436 115.700 -0.142 0.000 2.603 164 S HA 0.162 4.632 4.470 -0.000 0.000 0.220 164 S C 0.310 174.852 174.600 -0.097 0.000 0.967 164 S CA 0.410 58.559 58.200 -0.086 0.000 0.920 164 S CB -0.874 62.296 63.200 -0.051 0.000 0.773 164 S HN 0.702 nan 8.310 nan 0.000 0.529 165 D N 0.653 120.939 120.400 -0.189 0.000 2.369 165 D HA -0.061 4.579 4.640 -0.000 0.000 0.241 165 D C 0.666 176.884 176.300 -0.136 0.000 1.271 165 D CA -0.318 53.509 54.000 -0.290 0.000 0.942 165 D CB 0.271 40.862 40.800 -0.349 0.000 1.129 165 D HN 0.154 nan 8.370 nan 0.000 0.476 166 Y N -0.878 119.468 120.300 0.077 0.000 2.384 166 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 166 Y C 2.481 178.380 175.900 -0.001 0.000 1.152 166 Y CA 1.009 59.178 58.100 0.116 0.000 1.258 166 Y CB -0.812 37.724 38.460 0.127 0.000 0.979 166 Y HN 0.565 nan 8.280 nan 0.000 0.549 167 E N 0.441 120.647 120.200 0.010 0.000 2.047 167 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 167 E C 2.454 178.947 176.600 -0.179 0.000 0.987 167 E CA 0.998 57.265 56.400 -0.223 0.000 0.799 167 E CB -0.173 29.283 29.700 -0.407 0.000 0.752 167 E HN 0.366 nan 8.360 nan 0.000 0.449 168 A N 1.380 124.143 122.820 -0.094 0.000 1.896 168 A HA -0.316 4.004 4.320 -0.000 0.000 0.220 168 A C 1.995 179.592 177.584 0.022 0.000 1.206 168 A CA 2.182 54.194 52.037 -0.041 0.000 0.647 168 A CB -0.727 18.255 19.000 -0.030 0.000 0.828 168 A HN 0.411 nan 8.150 nan 0.000 0.455 169 E N -0.661 119.575 120.200 0.061 0.000 2.028 169 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 169 E C 2.038 178.692 176.600 0.091 0.000 0.984 169 E CA 1.057 57.515 56.400 0.096 0.000 0.800 169 E CB -0.307 29.488 29.700 0.157 0.000 0.758 169 E HN 0.697 nan 8.360 nan 0.000 0.448 170 I N 1.152 121.749 120.570 0.045 0.000 2.113 170 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 170 I C 2.556 178.729 176.117 0.093 0.000 1.064 170 I CA 1.398 62.729 61.300 0.051 0.000 1.320 170 I CB -0.415 37.634 38.000 0.082 0.000 1.028 170 I HN 0.073 nan 8.210 nan 0.000 0.406 171 R N -0.432 120.102 120.500 0.057 0.000 2.119 171 R HA -0.282 4.057 4.340 -0.000 0.000 0.246 171 R C 2.340 178.697 176.300 0.095 0.000 1.146 171 R CA 2.179 58.335 56.100 0.093 0.000 0.962 171 R CB -0.756 29.551 30.300 0.012 0.000 0.863 171 R HN 0.491 nan 8.270 nan 0.000 0.442 172 H N 0.377 119.461 119.070 0.023 0.000 2.357 172 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 172 H C 1.978 177.320 175.328 0.024 0.000 1.082 172 H CA 1.737 57.800 56.048 0.024 0.000 1.342 172 H CB 0.020 29.794 29.762 0.020 0.000 1.389 172 H HN 0.084 nan 8.280 nan 0.000 0.511 173 I N 0.098 120.763 120.570 0.158 0.000 2.208 173 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 173 I C 2.063 178.187 176.117 0.012 0.000 1.097 173 I CA 1.082 62.431 61.300 0.082 0.000 1.363 173 I CB -0.259 37.776 38.000 0.058 0.000 1.051 173 I HN 0.306 nan 8.210 nan 0.000 0.413 174 L N 0.297 121.525 121.223 0.008 0.000 2.083 174 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 174 L C 2.649 179.505 176.870 -0.022 0.000 1.083 174 L CA 1.365 56.194 54.840 -0.017 0.000 0.752 174 L CB -0.589 41.467 42.059 -0.005 0.000 0.899 174 L HN 0.186 nan 8.230 nan 0.000 0.433 175 K N 0.229 120.596 120.400 -0.054 0.000 2.026 175 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 175 K C 1.991 178.519 176.600 -0.122 0.000 1.048 175 K CA 1.559 57.779 56.287 -0.112 0.000 0.929 175 K CB -0.056 32.298 32.500 -0.243 0.000 0.713 175 K HN 0.373 nan 8.250 nan 0.000 0.439 176 E N 0.029 120.147 120.200 -0.136 0.000 2.160 176 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 176 E C 1.862 178.444 176.600 -0.029 0.000 0.991 176 E CA 1.110 57.470 56.400 -0.066 0.000 0.810 176 E CB 0.021 29.722 29.700 0.001 0.000 0.742 176 E HN 0.238 nan 8.360 nan 0.000 0.466 177 R N -0.843 119.642 120.500 -0.025 0.000 2.299 177 R HA 0.057 4.396 4.340 -0.000 0.000 0.197 177 R C 1.201 177.496 176.300 -0.009 0.000 0.971 177 R CA 0.532 56.623 56.100 -0.014 0.000 1.030 177 R CB 0.502 30.790 30.300 -0.019 0.000 0.932 177 R HN 0.235 nan 8.270 nan 0.000 0.477 178 G N 1.091 109.885 108.800 -0.010 0.000 2.141 178 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 178 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 178 G C -0.119 174.794 174.900 0.021 0.000 0.984 178 G CA -0.282 44.819 45.100 0.001 0.000 0.660 178 G HN 0.193 nan 8.290 nan 0.000 0.525 179 E N 0.603 120.821 120.200 0.029 0.000 2.345 179 E HA 0.500 4.850 4.350 -0.000 0.000 0.259 179 E C 0.595 177.252 176.600 0.095 0.000 1.117 179 E CA 0.390 56.839 56.400 0.081 0.000 0.913 179 E CB 1.128 30.875 29.700 0.078 0.000 1.057 179 E HN 0.592 nan 8.360 nan 0.000 0.432 180 S N 0.763 116.551 115.700 0.146 0.000 2.474 180 S HA 0.296 4.766 4.470 -0.000 0.000 0.320 180 S C -2.155 172.570 174.600 0.208 0.000 1.067 180 S CA -1.434 56.840 58.200 0.124 0.000 1.127 180 S CB 1.319 64.564 63.200 0.074 0.000 0.971 180 S HN 0.131 nan 8.310 nan 0.000 0.472 181 P HA -0.140 nan 4.420 nan 0.000 0.218 181 P C 1.266 178.769 177.300 0.338 0.000 1.146 181 P CA 1.010 64.298 63.100 0.314 0.000 0.813 181 P CB 0.123 31.961 31.700 0.230 0.000 0.778 182 E N -0.553 119.764 120.200 0.195 0.000 2.401 182 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 182 E C 1.683 178.312 176.600 0.048 0.000 1.023 182 E CA 0.794 57.270 56.400 0.128 0.000 0.859 182 E CB -0.205 29.538 29.700 0.071 0.000 0.780 182 E HN 0.315 nan 8.360 nan 0.000 0.523 183 K N -0.734 119.662 120.400 -0.005 0.000 2.418 183 K HA -0.049 4.270 4.320 -0.000 0.000 0.195 183 K C 0.736 177.008 176.600 -0.546 0.000 1.035 183 K CA 0.565 56.666 56.287 -0.309 0.000 1.003 183 K CB 0.248 32.457 32.500 -0.485 0.000 0.793 183 K HN 0.052 nan 8.250 nan 0.000 0.494 184 Y N -1.981 118.265 120.300 -0.091 0.000 2.452 184 Y HA 0.292 4.842 4.550 -0.000 0.000 0.262 184 Y C -0.272 175.346 175.900 -0.470 0.000 1.089 184 Y CA -0.663 57.257 58.100 -0.301 0.000 1.262 184 Y CB 0.661 38.859 38.460 -0.437 0.000 1.236 184 Y HN -0.198 nan 8.280 nan 0.000 0.512 185 F N 3.268 123.306 119.950 0.147 0.000 2.449 185 F HA 0.481 5.008 4.527 -0.000 0.000 0.342 185 F C -1.942 173.858 175.800 -0.000 0.000 1.127 185 F CA -2.679 55.366 58.000 0.075 0.000 0.975 185 F CB 0.999 40.051 39.000 0.086 0.000 1.146 185 F HN -0.194 nan 8.300 nan 0.000 0.444 186 P HA 0.055 nan 4.420 nan 0.000 0.285 186 P C -0.676 176.566 177.300 -0.097 0.000 1.282 186 P CA -0.227 62.874 63.100 0.002 0.000 0.778 186 P CB 0.815 32.502 31.700 -0.022 0.000 1.222 187 E N -0.421 119.697 120.200 -0.137 0.000 2.214 187 E HA 0.284 4.633 4.350 -0.000 0.000 0.274 187 E C -0.272 176.186 176.600 -0.236 0.000 0.977 187 E CA -0.366 55.951 56.400 -0.138 0.000 0.827 187 E CB 0.664 30.340 29.700 -0.041 0.000 1.130 187 E HN 0.414 nan 8.360 nan 0.000 0.394 188 H N 1.202 120.289 119.070 0.029 0.000 2.573 188 H HA 0.322 4.878 4.556 -0.000 0.000 0.351 188 H C -0.462 174.873 175.328 0.013 0.000 1.163 188 H CA -0.745 55.313 56.048 0.017 0.000 1.205 188 H CB 1.272 31.032 29.762 -0.004 0.000 1.605 188 H HN -0.015 nan 8.280 nan 0.000 0.525 189 K N 2.594 123.099 120.400 0.175 0.000 2.292 189 K HA 0.087 4.407 4.320 -0.000 0.000 0.290 189 K C 0.188 176.824 176.600 0.060 0.000 1.083 189 K CA -0.421 55.925 56.287 0.098 0.000 0.918 189 K CB 0.294 32.856 32.500 0.103 0.000 1.089 189 K HN 0.279 nan 8.250 nan 0.000 0.473 190 Q N 1.981 121.808 119.800 0.044 0.000 3.107 190 Q HA 0.027 4.367 4.340 -0.000 0.000 0.268 190 Q C -0.442 175.560 176.000 0.003 0.000 1.382 190 Q CA 0.302 56.115 55.803 0.016 0.000 0.927 190 Q CB -0.651 28.096 28.738 0.015 0.000 1.755 190 Q HN 0.360 nan 8.270 nan 0.000 0.545 191 T N 1.529 116.080 114.554 -0.005 0.000 2.797 191 T HA 0.464 4.814 4.350 -0.000 0.000 0.279 191 T C -0.063 174.611 174.700 -0.044 0.000 0.991 191 T CA -0.575 61.518 62.100 -0.012 0.000 0.979 191 T CB 1.838 70.710 68.868 0.007 0.000 0.943 191 T HN 0.333 nan 8.240 nan 0.000 0.444 192 R N 2.334 122.806 120.500 -0.047 0.000 2.778 192 R HA 0.684 5.024 4.340 -0.000 0.000 0.277 192 R C -1.351 174.895 176.300 -0.091 0.000 0.977 192 R CA -0.637 55.417 56.100 -0.075 0.000 0.950 192 R CB 1.195 31.460 30.300 -0.059 0.000 1.165 192 R HN 0.409 nan 8.270 nan 0.000 0.474 193 V N 4.604 124.429 119.914 -0.148 0.000 2.348 193 V HA 0.132 4.251 4.120 -0.000 0.000 0.270 193 V C 0.786 176.810 176.094 -0.116 0.000 1.037 193 V CA -0.230 61.952 62.300 -0.197 0.000 0.872 193 V CB 1.328 32.873 31.823 -0.464 0.000 1.002 193 V HN 0.714 nan 8.190 nan 0.000 0.464 194 V N 4.019 123.900 119.914 -0.055 0.000 3.471 194 V HA 0.440 4.560 4.120 -0.000 0.000 0.258 194 V C 1.054 177.139 176.094 -0.014 0.000 1.192 194 V CA 1.307 63.588 62.300 -0.031 0.000 1.116 194 V CB 0.449 32.263 31.823 -0.015 0.000 0.792 194 V HN 0.917 nan 8.190 nan 0.000 0.459 195 G N -0.722 108.088 108.800 0.016 0.000 2.673 195 G HA2 0.521 4.481 3.960 -0.000 0.000 0.292 195 G HA3 0.521 4.481 3.960 -0.000 0.000 0.292 195 G C -1.932 173.053 174.900 0.141 0.000 1.450 195 G CA -0.660 44.467 45.100 0.045 0.000 0.837 195 G HN -0.137 nan 8.290 nan 0.000 0.505 196 L N 1.162 122.457 121.223 0.121 0.000 2.410 196 L HA 0.356 4.696 4.340 -0.000 0.000 0.273 196 L C 1.822 178.760 176.870 0.112 0.000 1.144 196 L CA 0.108 55.053 54.840 0.175 0.000 0.863 196 L CB 1.223 43.321 42.059 0.065 0.000 1.140 196 L HN 0.815 nan 8.230 nan 0.000 0.463 197 K N 2.486 122.957 120.400 0.119 0.000 2.217 197 K HA -0.098 4.221 4.320 -0.000 0.000 0.202 197 K C 0.840 177.456 176.600 0.027 0.000 1.051 197 K CA 1.345 57.669 56.287 0.061 0.000 0.952 197 K CB 0.399 32.926 32.500 0.044 0.000 0.736 197 K HN 0.755 nan 8.250 nan 0.000 0.453 198 K N -1.988 118.419 120.400 0.012 0.000 2.924 198 K HA 0.056 4.375 4.320 -0.000 0.000 0.232 198 K C 1.303 177.882 176.600 -0.035 0.000 1.932 198 K CA -0.009 56.272 56.287 -0.011 0.000 1.209 198 K CB 0.119 32.615 32.500 -0.007 0.000 2.242 198 K HN 0.024 nan 8.250 nan 0.000 0.463 199 E N 1.126 121.283 120.200 -0.070 0.000 2.661 199 E HA 0.256 4.606 4.350 -0.000 0.000 0.202 199 E C 0.381 176.913 176.600 -0.113 0.000 0.911 199 E CA -0.181 56.170 56.400 -0.083 0.000 1.581 199 E CB 0.620 30.273 29.700 -0.080 0.000 1.667 199 E HN 0.275 nan 8.360 nan 0.000 0.911 200 I N 0.000 120.459 120.570 -0.184 0.000 2.984 200 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 200 I CA 0.000 61.175 61.300 -0.208 0.000 1.566 200 I CB 0.000 37.943 38.000 -0.095 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494