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 2pw9_1_D DATA FIRST_RESID 7 DATA SEQUENCE PLSIMQKSVV IRPGGRQEMD EHVAIETPYA IALNDRVIGS SMVLPVDLEE DATA SEQUENCE FGAGFLFGQG YIKKAEEIRE ILVCPQGRIS VYADVENEEP XXXXXXXXXX DATA SEQUENCE XXXKIPKEML EXEFAPLADY CLPFAEIKSF IREALHSSPL GPQTHCVHGC DATA SEQUENCE GLWNNGRLQV YHEDVGRHNA VDKVLGSILL GRASNNSAVY TTGRLTSDMV DATA SEQUENCE LKCARIGIPI IMSRTSPSSL GLALAKRSGA TLVAYSRPER INVFNAPERI DATA SEQUENCE L 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.312 177.300 0.019 0.000 1.155 7 P CA 0.000 63.111 63.100 0.018 0.000 0.800 7 P CB 0.000 31.709 31.700 0.014 0.000 0.726 8 L N -0.093 121.142 121.223 0.020 0.000 2.463 8 L HA 0.237 4.578 4.340 0.001 0.000 0.219 8 L C 0.741 177.624 176.870 0.021 0.000 1.088 8 L CA 0.708 55.559 54.840 0.018 0.000 0.849 8 L CB 0.042 42.112 42.059 0.019 0.000 1.012 8 L HN 0.596 nan 8.230 nan 0.000 0.468 9 S N 0.093 115.810 115.700 0.028 0.000 2.625 9 S HA 0.750 5.221 4.470 0.001 0.000 0.271 9 S C -0.801 173.810 174.600 0.018 0.000 1.161 9 S CA -0.871 57.350 58.200 0.035 0.000 0.820 9 S CB 2.371 65.614 63.200 0.072 0.000 1.137 9 S HN 0.142 nan 8.310 nan 0.000 0.470 10 I N -1.941 118.631 120.570 0.003 0.000 2.802 10 I HA 0.568 4.738 4.170 0.001 0.000 0.298 10 I C -0.905 175.170 176.117 -0.070 0.000 1.176 10 I CA -1.339 59.942 61.300 -0.031 0.000 1.025 10 I CB 1.891 39.880 38.000 -0.018 0.000 1.243 10 I HN 0.441 nan 8.210 nan 0.000 0.424 11 M N 4.030 123.556 119.600 -0.122 0.000 2.217 11 M HA 0.384 4.865 4.480 0.001 0.000 0.354 11 M C -0.328 175.926 176.300 -0.077 0.000 1.225 11 M CA 0.338 55.543 55.300 -0.159 0.000 1.137 11 M CB 0.626 33.113 32.600 -0.188 0.000 1.576 11 M HN 0.592 nan 8.290 nan 0.000 0.461 12 Q N 1.641 121.409 119.800 -0.054 0.000 2.397 12 Q HA 0.474 4.814 4.340 0.001 0.000 0.275 12 Q C -1.015 174.976 176.000 -0.014 0.000 1.090 12 Q CA -0.784 55.005 55.803 -0.024 0.000 0.809 12 Q CB 2.911 31.645 28.738 -0.007 0.000 1.362 12 Q HN 0.505 nan 8.270 nan 0.000 0.431 13 K N 0.518 120.912 120.400 -0.009 0.000 2.218 13 K HA 0.457 4.778 4.320 0.001 0.000 0.276 13 K C -0.381 176.221 176.600 0.004 0.000 1.022 13 K CA 0.084 56.369 56.287 -0.003 0.000 0.946 13 K CB 1.106 33.603 32.500 -0.004 0.000 1.000 13 K HN 0.488 nan 8.250 nan 0.000 0.468 14 S N 1.525 117.230 115.700 0.008 0.000 2.595 14 S HA 0.585 5.056 4.470 0.001 0.000 0.281 14 S C -1.559 173.047 174.600 0.010 0.000 1.117 14 S CA -0.803 57.404 58.200 0.012 0.000 0.873 14 S CB 1.373 64.585 63.200 0.019 0.000 1.108 14 S HN 0.217 nan 8.310 nan 0.000 0.477 15 V N 3.296 123.216 119.914 0.009 0.000 2.350 15 V HA 0.447 4.567 4.120 0.001 0.000 0.285 15 V C -0.467 175.632 176.094 0.008 0.000 1.014 15 V CA -0.737 61.568 62.300 0.008 0.000 0.831 15 V CB 1.351 33.178 31.823 0.006 0.000 1.000 15 V HN 0.696 nan 8.190 nan 0.000 0.433 16 V N 6.812 126.731 119.914 0.009 0.000 2.408 16 V HA 0.367 4.488 4.120 0.001 0.000 0.267 16 V C 0.139 176.236 176.094 0.006 0.000 1.047 16 V CA -0.022 62.283 62.300 0.008 0.000 0.937 16 V CB 0.898 32.727 31.823 0.009 0.000 0.999 16 V HN 0.655 nan 8.190 nan 0.000 0.472 17 I N 6.634 127.206 120.570 0.004 0.000 2.336 17 I HA 0.550 4.721 4.170 0.001 0.000 0.292 17 I C 0.416 176.535 176.117 0.002 0.000 0.991 17 I CA -0.309 60.993 61.300 0.003 0.000 1.227 17 I CB 1.109 39.110 38.000 0.003 0.000 1.366 17 I HN 0.594 nan 8.210 nan 0.000 0.466 18 R N 5.463 125.964 120.500 0.002 0.000 2.950 18 R HA 0.482 4.822 4.340 0.001 0.000 0.253 18 R C -1.851 174.450 176.300 0.001 0.000 1.168 18 R CA -1.465 54.636 56.100 0.001 0.000 1.014 18 R CB 0.265 30.566 30.300 0.001 0.000 1.228 18 R HN 0.240 nan 8.270 nan 0.000 0.487 19 P HA -0.105 nan 4.420 nan 0.000 0.216 19 P C 1.235 178.535 177.300 0.001 0.000 1.153 19 P CA 1.329 64.430 63.100 0.001 0.000 0.848 19 P CB -0.103 31.598 31.700 0.001 0.000 0.787 20 G N -1.015 107.786 108.800 0.001 0.000 2.469 20 G HA2 0.140 4.101 3.960 0.001 0.000 0.220 20 G HA3 0.140 4.101 3.960 0.001 0.000 0.220 20 G C 0.802 175.703 174.900 0.002 0.000 1.136 20 G CA 1.120 46.221 45.100 0.002 0.000 0.759 20 G HN 0.701 nan 8.290 nan 0.000 0.562 21 G N -1.796 107.006 108.800 0.002 0.000 2.351 21 G HA2 0.434 4.395 3.960 0.001 0.000 0.279 21 G HA3 0.434 4.395 3.960 0.001 0.000 0.279 21 G C -1.313 173.588 174.900 0.003 0.000 1.297 21 G CA -0.937 44.165 45.100 0.002 0.000 0.886 21 G HN 0.402 nan 8.290 nan 0.000 0.493 22 R N -0.322 120.180 120.500 0.003 0.000 2.854 22 R HA 0.775 5.115 4.340 0.001 0.000 0.271 22 R C -0.808 175.494 176.300 0.004 0.000 0.996 22 R CA -0.839 55.263 56.100 0.004 0.000 0.961 22 R CB 2.179 32.481 30.300 0.003 0.000 1.182 22 R HN 0.706 nan 8.270 nan 0.000 0.479 23 Q N 1.433 121.236 119.800 0.005 0.000 2.364 23 Q HA 0.125 4.466 4.340 0.001 0.000 0.257 23 Q C -1.417 174.587 176.000 0.007 0.000 0.956 23 Q CA -0.500 55.307 55.803 0.006 0.000 0.924 23 Q CB 2.038 30.781 28.738 0.007 0.000 1.413 23 Q HN 0.488 nan 8.270 nan 0.000 0.418 24 E N 3.486 123.690 120.200 0.007 0.000 2.316 24 E HA 0.303 4.653 4.350 0.001 0.000 0.275 24 E C -0.902 175.703 176.600 0.009 0.000 1.029 24 E CA 0.107 56.511 56.400 0.007 0.000 0.871 24 E CB 1.264 30.967 29.700 0.004 0.000 1.022 24 E HN 0.625 nan 8.360 nan 0.000 0.418 25 M N 2.779 122.386 119.600 0.011 0.000 2.378 25 M HA 0.216 4.697 4.480 0.001 0.000 0.289 25 M C -1.612 174.697 176.300 0.016 0.000 1.136 25 M CA -0.640 54.670 55.300 0.017 0.000 0.917 25 M CB 1.925 34.539 32.600 0.024 0.000 1.669 25 M HN 0.157 nan 8.290 nan 0.000 0.461 26 D N 3.564 123.972 120.400 0.013 0.000 2.308 26 D HA 0.280 4.920 4.640 0.001 0.000 0.251 26 D C -0.841 175.473 176.300 0.024 0.000 1.127 26 D CA 0.485 54.485 54.000 -0.001 0.000 0.876 26 D CB 0.915 41.700 40.800 -0.025 0.000 1.176 26 D HN 0.357 nan 8.370 nan 0.000 0.446 27 E N 1.392 121.602 120.200 0.017 0.000 2.288 27 E HA 0.261 4.612 4.350 0.001 0.000 0.268 27 E C -0.480 176.146 176.600 0.043 0.000 0.885 27 E CA -0.753 55.696 56.400 0.081 0.000 0.767 27 E CB 1.493 31.240 29.700 0.079 0.000 1.220 27 E HN 0.524 nan 8.360 nan 0.000 0.427 28 H N 0.610 119.685 119.070 0.009 0.000 2.620 28 H HA 0.323 4.880 4.556 0.001 0.000 0.313 28 H C -0.491 174.836 175.328 -0.002 0.000 1.075 28 H CA -0.381 55.664 56.048 -0.005 0.000 1.397 28 H CB 1.433 31.178 29.762 -0.027 0.000 1.446 28 H HN 0.045 nan 8.280 nan 0.000 0.493 29 V N 2.967 122.936 119.914 0.091 0.000 2.444 29 V HA 0.287 4.407 4.120 0.001 0.000 0.294 29 V C 0.284 176.404 176.094 0.043 0.000 1.022 29 V CA -0.857 61.478 62.300 0.058 0.000 0.850 29 V CB 1.348 33.192 31.823 0.035 0.000 0.992 29 V HN 0.912 nan 8.190 nan 0.000 0.426 30 A N 5.763 128.604 122.820 0.035 0.000 2.445 30 A HA 0.613 4.933 4.320 0.001 0.000 0.242 30 A C -0.175 177.420 177.584 0.018 0.000 1.075 30 A CA -0.065 51.986 52.037 0.022 0.000 0.777 30 A CB 0.063 19.068 19.000 0.009 0.000 1.013 30 A HN 0.774 nan 8.150 nan 0.000 0.493 31 I N 1.314 121.893 120.570 0.014 0.000 2.371 31 I HA 0.183 4.354 4.170 0.001 0.000 0.290 31 I C 0.632 176.753 176.117 0.008 0.000 1.028 31 I CA 0.346 61.653 61.300 0.012 0.000 1.345 31 I CB 0.977 38.986 38.000 0.015 0.000 1.407 31 I HN 0.752 nan 8.210 nan 0.000 0.501 32 E N 4.955 125.162 120.200 0.011 0.000 2.176 32 E HA 0.464 4.814 4.350 0.001 0.000 0.267 32 E C -1.181 175.430 176.600 0.018 0.000 0.893 32 E CA -0.418 55.987 56.400 0.009 0.000 0.761 32 E CB 1.600 31.308 29.700 0.013 0.000 1.133 32 E HN 0.524 nan 8.360 nan 0.000 0.409 33 T N 4.547 119.118 114.554 0.029 0.000 2.933 33 T HA 0.454 4.804 4.350 0.001 0.000 0.305 33 T C -2.849 171.896 174.700 0.075 0.000 1.092 33 T CA -1.799 60.330 62.100 0.048 0.000 1.008 33 T CB 1.690 70.601 68.868 0.071 0.000 1.102 33 T HN 0.304 nan 8.240 nan 0.000 0.469 34 P HA 0.339 nan 4.420 nan 0.000 0.281 34 P C -1.593 175.702 177.300 -0.008 0.000 1.252 34 P CA -0.255 62.857 63.100 0.020 0.000 0.778 34 P CB 0.368 32.056 31.700 -0.019 0.000 0.895 35 Y N 1.225 121.488 120.300 -0.060 0.000 2.391 35 Y HA 0.515 5.065 4.550 0.001 0.000 0.341 35 Y C 0.511 176.369 175.900 -0.069 0.000 0.965 35 Y CA -0.862 57.204 58.100 -0.056 0.000 1.067 35 Y CB 2.168 40.598 38.460 -0.050 0.000 1.199 35 Y HN 0.439 nan 8.280 nan 0.000 0.450 36 A N 3.856 126.680 122.820 0.006 0.000 2.316 36 A HA 0.721 5.041 4.320 0.001 0.000 0.284 36 A C -1.071 176.473 177.584 -0.068 0.000 1.115 36 A CA -0.303 51.704 52.037 -0.051 0.000 0.812 36 A CB 0.193 19.153 19.000 -0.067 0.000 1.064 36 A HN 0.616 nan 8.150 nan 0.000 0.489 37 I N 1.165 121.618 120.570 -0.196 0.000 2.436 37 I HA 0.560 4.731 4.170 0.001 0.000 0.289 37 I C 0.428 176.433 176.117 -0.187 0.000 1.010 37 I CA 0.150 61.303 61.300 -0.244 0.000 1.098 37 I CB 1.806 39.479 38.000 -0.545 0.000 1.266 37 I HN 0.695 nan 8.210 nan 0.000 0.434 38 A N 5.964 128.681 122.820 -0.172 0.000 2.340 38 A HA 0.915 5.235 4.320 0.001 0.000 0.331 38 A C -1.355 176.074 177.584 -0.259 0.000 1.140 38 A CA -0.585 51.338 52.037 -0.191 0.000 0.801 38 A CB 1.387 20.290 19.000 -0.163 0.000 1.234 38 A HN 0.628 nan 8.150 nan 0.000 0.469 39 L N 1.909 122.968 121.223 -0.274 0.000 2.349 39 L HA 0.502 4.843 4.340 0.001 0.000 0.278 39 L C -0.414 176.306 176.870 -0.250 0.000 0.996 39 L CA -0.064 54.600 54.840 -0.294 0.000 0.825 39 L CB 0.739 42.607 42.059 -0.317 0.000 1.243 39 L HN 0.723 nan 8.230 nan 0.000 0.412 40 N N 4.272 122.784 118.700 -0.312 0.000 2.686 40 N HA -0.243 4.498 4.740 0.001 0.000 0.261 40 N C -0.119 175.354 175.510 -0.061 0.000 1.001 40 N CA 1.210 54.189 53.050 -0.118 0.000 0.764 40 N CB -0.871 37.621 38.487 0.008 0.000 0.898 40 N HN 0.836 nan 8.380 nan 0.000 0.544 41 D N -2.431 117.893 120.400 -0.127 0.000 3.067 41 D HA -0.240 4.401 4.640 0.001 0.000 0.216 41 D C 0.068 176.340 176.300 -0.047 0.000 1.162 41 D CA 1.263 55.241 54.000 -0.035 0.000 0.960 41 D CB -0.634 40.211 40.800 0.076 0.000 1.129 41 D HN 0.643 nan 8.370 nan 0.000 0.408 42 R N 0.050 120.503 120.500 -0.078 0.000 2.393 42 R HA 0.546 4.887 4.340 0.001 0.000 0.310 42 R C -0.089 176.151 176.300 -0.100 0.000 0.968 42 R CA -0.776 55.282 56.100 -0.069 0.000 0.867 42 R CB 1.994 32.261 30.300 -0.055 0.000 1.124 42 R HN -0.168 nan 8.270 nan 0.000 0.450 43 V N 4.914 124.784 119.914 -0.074 0.000 2.555 43 V HA -0.001 4.119 4.120 0.001 0.000 0.286 43 V C 1.091 177.144 176.094 -0.069 0.000 1.044 43 V CA 0.205 62.459 62.300 -0.078 0.000 1.026 43 V CB 0.957 32.748 31.823 -0.053 0.000 0.981 43 V HN 0.739 nan 8.190 nan 0.000 0.480 44 I N 2.779 123.300 120.570 -0.082 0.000 3.339 44 I HA 0.400 4.571 4.170 0.001 0.000 0.285 44 I C 1.040 177.205 176.117 0.080 0.000 1.201 44 I CA 1.006 62.277 61.300 -0.050 0.000 1.434 44 I CB -0.191 37.712 38.000 -0.163 0.000 1.152 44 I HN 0.793 nan 8.210 nan 0.000 0.443 45 G N -0.579 108.254 108.800 0.055 0.000 2.342 45 G HA2 0.424 4.385 3.960 0.001 0.000 0.297 45 G HA3 0.424 4.385 3.960 0.001 0.000 0.297 45 G C -1.564 173.310 174.900 -0.044 0.000 1.313 45 G CA -0.158 45.014 45.100 0.120 0.000 0.830 45 G HN -0.023 nan 8.290 nan 0.000 0.506 46 S N -1.465 114.244 115.700 0.015 0.000 2.556 46 S HA 0.856 5.327 4.470 0.001 0.000 0.271 46 S C -0.957 173.684 174.600 0.069 0.000 1.135 46 S CA 0.260 58.450 58.200 -0.017 0.000 0.858 46 S CB 1.806 65.013 63.200 0.012 0.000 1.114 46 S HN 1.649 nan 8.310 nan 0.000 0.468 47 S N 2.549 118.295 115.700 0.078 0.000 2.579 47 S HA 0.650 5.121 4.470 0.001 0.000 0.272 47 S C -1.594 173.045 174.600 0.066 0.000 1.141 47 S CA -0.678 57.603 58.200 0.136 0.000 0.843 47 S CB 1.181 64.562 63.200 0.301 0.000 1.122 47 S HN 0.683 nan 8.310 nan 0.000 0.468 48 M N 3.790 123.418 119.600 0.046 0.000 2.108 48 M HA 0.431 4.911 4.480 0.001 0.000 0.354 48 M C -0.313 175.956 176.300 -0.053 0.000 1.229 48 M CA -0.508 54.800 55.300 0.014 0.000 1.081 48 M CB 0.505 33.121 32.600 0.027 0.000 1.606 48 M HN 0.596 nan 8.290 nan 0.000 0.467 49 V N 2.542 122.403 119.914 -0.088 0.000 3.040 49 V HA 0.659 4.779 4.120 0.001 0.000 0.312 49 V C -0.976 175.036 176.094 -0.137 0.000 1.115 49 V CA -1.285 60.881 62.300 -0.224 0.000 0.998 49 V CB 2.273 33.797 31.823 -0.498 0.000 1.042 49 V HN 0.713 nan 8.190 nan 0.000 0.433 50 L N 4.976 126.103 121.223 -0.159 0.000 2.315 50 L HA 0.569 4.909 4.340 0.001 0.000 0.283 50 L C -2.132 174.649 176.870 -0.149 0.000 1.089 50 L CA -1.560 53.218 54.840 -0.102 0.000 0.833 50 L CB 0.955 42.971 42.059 -0.072 0.000 1.170 50 L HN 0.630 nan 8.230 nan 0.000 0.442 51 P HA 0.082 nan 4.420 nan 0.000 0.230 51 P C -0.788 176.442 177.300 -0.118 0.000 1.791 51 P CA 0.311 63.325 63.100 -0.143 0.000 1.020 51 P CB 0.338 32.046 31.700 0.014 0.000 1.977 52 V N 1.376 121.208 119.914 -0.137 0.000 3.087 52 V HA 0.318 4.439 4.120 0.001 0.000 0.306 52 V C -0.821 175.231 176.094 -0.069 0.000 1.187 52 V CA -0.522 61.739 62.300 -0.066 0.000 0.999 52 V CB 2.012 33.828 31.823 -0.011 0.000 1.049 52 V HN 0.252 nan 8.190 nan 0.000 0.431 53 D N 3.506 123.895 120.400 -0.018 0.000 2.697 53 D HA -0.186 4.454 4.640 0.001 0.000 0.238 53 D C 0.920 177.191 176.300 -0.048 0.000 1.152 53 D CA 1.242 55.241 54.000 -0.002 0.000 0.666 53 D CB -0.684 40.145 40.800 0.048 0.000 1.037 53 D HN 0.497 nan 8.370 nan 0.000 0.423 54 L N -0.163 121.015 121.223 -0.075 0.000 2.217 54 L HA -0.090 4.250 4.340 0.001 0.000 0.211 54 L C 2.468 179.343 176.870 0.009 0.000 1.107 54 L CA 0.868 55.656 54.840 -0.087 0.000 0.783 54 L CB -0.134 41.773 42.059 -0.253 0.000 0.919 54 L HN 0.116 nan 8.230 nan 0.000 0.442 55 E N 0.292 120.495 120.200 0.004 0.000 2.031 55 E HA -0.238 4.113 4.350 0.001 0.000 0.193 55 E C 2.053 178.655 176.600 0.003 0.000 0.994 55 E CA 1.369 57.776 56.400 0.012 0.000 0.800 55 E CB 0.009 29.720 29.700 0.018 0.000 0.752 55 E HN 0.412 nan 8.360 nan 0.000 0.447 56 E N 0.554 120.745 120.200 -0.016 0.000 2.049 56 E HA -0.217 4.134 4.350 0.001 0.000 0.198 56 E C 1.712 178.296 176.600 -0.027 0.000 1.007 56 E CA 1.157 57.519 56.400 -0.063 0.000 0.809 56 E CB -0.371 29.211 29.700 -0.198 0.000 0.749 56 E HN 0.178 nan 8.360 nan 0.000 0.450 57 F N 0.969 120.835 119.950 -0.141 0.000 2.091 57 F HA -0.194 4.333 4.527 0.001 0.000 0.299 57 F C 2.161 177.961 175.800 0.000 0.000 1.103 57 F CA 2.043 59.993 58.000 -0.083 0.000 1.228 57 F CB -0.906 38.019 39.000 -0.125 0.000 0.984 57 F HN 0.062 nan 8.300 nan 0.000 0.477 58 G N -0.515 108.221 108.800 -0.108 0.000 2.446 58 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 58 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 58 G C 1.847 176.669 174.900 -0.129 0.000 1.168 58 G CA 1.161 46.148 45.100 -0.188 0.000 0.771 58 G HN 0.666 nan 8.290 nan 0.000 0.551 59 A N 0.759 123.540 122.820 -0.066 0.000 1.877 59 A HA 0.159 4.479 4.320 0.001 0.000 0.216 59 A C 2.714 180.299 177.584 0.001 0.000 1.186 59 A CA 2.160 54.186 52.037 -0.017 0.000 0.620 59 A CB -1.069 17.924 19.000 -0.011 0.000 0.822 59 A HN 0.578 nan 8.150 nan 0.000 0.443 60 G N -1.793 106.977 108.800 -0.051 0.000 2.448 60 G HA2 -0.125 3.835 3.960 0.001 0.000 0.218 60 G HA3 -0.125 3.835 3.960 0.001 0.000 0.218 60 G C 1.413 176.305 174.900 -0.013 0.000 1.135 60 G CA 0.950 46.038 45.100 -0.020 0.000 0.784 60 G HN 0.491 nan 8.290 nan 0.000 0.543 61 F N 1.155 120.892 119.950 -0.355 0.000 2.102 61 F HA 0.036 4.564 4.527 0.001 0.000 0.298 61 F C 2.385 178.104 175.800 -0.135 0.000 1.105 61 F CA 1.218 58.975 58.000 -0.404 0.000 1.239 61 F CB -0.093 38.409 39.000 -0.830 0.000 0.991 61 F HN 0.034 nan 8.300 nan 0.000 0.474 62 L N -1.008 120.273 121.223 0.098 0.000 2.056 62 L HA -0.195 4.145 4.340 0.001 0.000 0.207 62 L C 2.426 179.366 176.870 0.116 0.000 1.078 62 L CA 1.429 56.338 54.840 0.115 0.000 0.749 62 L CB -0.960 41.156 42.059 0.096 0.000 0.901 62 L HN 0.213 nan 8.230 nan 0.000 0.433 63 F N 1.128 121.065 119.950 -0.022 0.000 2.091 63 F HA -0.219 4.308 4.527 0.001 0.000 0.299 63 F C 2.270 178.024 175.800 -0.076 0.000 1.103 63 F CA 1.782 59.763 58.000 -0.032 0.000 1.228 63 F CB -0.501 38.481 39.000 -0.029 0.000 0.984 63 F HN 0.012 nan 8.300 nan 0.000 0.477 64 G N -0.758 108.078 108.800 0.060 0.000 2.422 64 G HA2 -0.221 3.740 3.960 0.001 0.000 0.218 64 G HA3 -0.221 3.740 3.960 0.001 0.000 0.218 64 G C 1.283 176.050 174.900 -0.221 0.000 1.146 64 G CA 0.616 45.669 45.100 -0.077 0.000 0.769 64 G HN 0.392 nan 8.290 nan 0.000 0.547 65 Q N 0.075 119.720 119.800 -0.259 0.000 2.444 65 Q HA 0.152 4.493 4.340 0.001 0.000 0.206 65 Q C 1.735 177.578 176.000 -0.260 0.000 0.948 65 Q CA 0.672 56.351 55.803 -0.207 0.000 0.946 65 Q CB 0.207 28.912 28.738 -0.055 0.000 1.027 65 Q HN 0.584 nan 8.270 nan 0.000 0.513 66 G N 0.347 108.973 108.800 -0.290 0.000 2.143 66 G HA2 -0.333 3.628 3.960 0.001 0.000 0.249 66 G HA3 -0.333 3.628 3.960 0.001 0.000 0.249 66 G C 0.459 175.150 174.900 -0.348 0.000 0.981 66 G CA 0.479 45.350 45.100 -0.382 0.000 0.665 66 G HN 0.404 nan 8.290 nan 0.000 0.528 67 Y N -0.111 120.092 120.300 -0.162 0.000 2.231 67 Y HA 0.406 4.957 4.550 0.001 0.000 0.294 67 Y C 2.051 177.908 175.900 -0.071 0.000 1.120 67 Y CA 0.758 58.801 58.100 -0.095 0.000 1.141 67 Y CB 0.219 38.645 38.460 -0.056 0.000 1.022 67 Y HN 0.315 nan 8.280 nan 0.000 0.523 68 I N 0.902 121.544 120.570 0.120 0.000 2.396 68 I HA 0.097 4.268 4.170 0.001 0.000 0.292 68 I C 0.564 176.722 176.117 0.069 0.000 0.999 68 I CA 0.075 61.444 61.300 0.116 0.000 1.310 68 I CB 1.697 39.801 38.000 0.173 0.000 1.404 68 I HN 0.129 nan 8.210 nan 0.000 0.496 69 K N 4.408 124.859 120.400 0.086 0.000 2.399 69 K HA 0.253 4.574 4.320 0.001 0.000 0.196 69 K C -0.372 176.367 176.600 0.232 0.000 1.117 69 K CA 0.292 56.633 56.287 0.089 0.000 0.965 69 K CB 0.610 33.110 32.500 -0.000 0.000 0.983 69 K HN 0.477 nan 8.250 nan 0.000 0.531 70 K N -0.620 119.881 120.400 0.169 0.000 2.502 70 K HA 0.456 4.777 4.320 0.001 0.000 0.257 70 K C 0.118 176.774 176.600 0.094 0.000 0.938 70 K CA -0.371 55.993 56.287 0.129 0.000 0.819 70 K CB 1.835 34.385 32.500 0.083 0.000 1.333 70 K HN -0.145 nan 8.250 nan 0.000 0.434 71 A N 1.502 124.357 122.820 0.059 0.000 1.971 71 A HA -0.252 4.069 4.320 0.001 0.000 0.222 71 A C 1.448 179.056 177.584 0.040 0.000 1.182 71 A CA 2.053 54.112 52.037 0.036 0.000 0.649 71 A CB -0.583 18.426 19.000 0.015 0.000 0.818 71 A HN 0.832 nan 8.150 nan 0.000 0.458 72 E N -0.063 120.162 120.200 0.041 0.000 2.427 72 E HA -0.022 4.328 4.350 0.001 0.000 0.196 72 E C 1.646 178.271 176.600 0.042 0.000 1.028 72 E CA 0.834 57.256 56.400 0.036 0.000 0.864 72 E CB -0.171 29.547 29.700 0.031 0.000 0.813 72 E HN 0.771 nan 8.360 nan 0.000 0.514 73 E N 0.161 120.391 120.200 0.051 0.000 2.208 73 E HA -0.038 4.313 4.350 0.001 0.000 0.193 73 E C 0.064 176.699 176.600 0.058 0.000 0.988 73 E CA 0.302 56.734 56.400 0.055 0.000 0.828 73 E CB 0.069 29.807 29.700 0.063 0.000 0.763 73 E HN 0.285 nan 8.360 nan 0.000 0.478 74 I N 0.964 121.568 120.570 0.058 0.000 2.371 74 I HA 0.075 4.246 4.170 0.001 0.000 0.290 74 I C 1.243 177.398 176.117 0.063 0.000 1.028 74 I CA 0.056 61.394 61.300 0.062 0.000 1.345 74 I CB 1.152 39.184 38.000 0.054 0.000 1.407 74 I HN -0.128 nan 8.210 nan 0.000 0.501 75 R N 2.930 123.481 120.500 0.084 0.000 2.123 75 R HA 0.259 4.600 4.340 0.001 0.000 0.209 75 R C 0.087 176.436 176.300 0.082 0.000 1.078 75 R CA 0.452 56.597 56.100 0.076 0.000 1.028 75 R CB 0.442 30.792 30.300 0.083 0.000 0.939 75 R HN 0.658 nan 8.270 nan 0.000 0.463 76 E N -0.093 120.188 120.200 0.135 0.000 2.378 76 E HA 0.286 4.636 4.350 0.001 0.000 0.283 76 E C -1.618 175.105 176.600 0.206 0.000 0.979 76 E CA -0.420 56.068 56.400 0.147 0.000 0.795 76 E CB 1.520 31.286 29.700 0.111 0.000 1.221 76 E HN -0.034 nan 8.360 nan 0.000 0.428 77 I N 4.812 125.465 120.570 0.139 0.000 2.447 77 I HA 0.342 4.513 4.170 0.001 0.000 0.287 77 I C -0.713 175.472 176.117 0.114 0.000 1.023 77 I CA -0.771 60.596 61.300 0.111 0.000 1.083 77 I CB 1.366 39.398 38.000 0.053 0.000 1.245 77 I HN 0.358 nan 8.210 nan 0.000 0.434 78 L N 6.824 128.131 121.223 0.139 0.000 2.287 78 L HA 0.495 4.836 4.340 0.001 0.000 0.287 78 L C -0.431 176.496 176.870 0.094 0.000 1.022 78 L CA -0.921 53.992 54.840 0.123 0.000 0.814 78 L CB 1.841 44.005 42.059 0.174 0.000 1.217 78 L HN 0.287 nan 8.230 nan 0.000 0.420 79 V N 2.577 122.542 119.914 0.085 0.000 2.385 79 V HA 0.120 4.241 4.120 0.001 0.000 0.269 79 V C 0.117 176.279 176.094 0.113 0.000 1.043 79 V CA -0.507 61.855 62.300 0.103 0.000 0.906 79 V CB 1.445 33.315 31.823 0.079 0.000 0.995 79 V HN 0.876 nan 8.190 nan 0.000 0.467 80 C N 8.480 127.864 119.300 0.140 0.000 2.246 80 C HA 0.474 4.935 4.460 0.001 0.000 0.329 80 C C -0.605 174.453 174.990 0.114 0.000 1.221 80 C CA -1.643 57.432 59.018 0.095 0.000 1.697 80 C CB 0.764 28.534 27.740 0.050 0.000 2.312 80 C HN 0.809 nan 8.230 nan 0.000 0.509 81 P HA -0.130 nan 4.420 nan 0.000 0.220 81 P C 0.965 178.259 177.300 -0.010 0.000 1.144 81 P CA 1.414 64.562 63.100 0.081 0.000 0.800 81 P CB 0.130 31.859 31.700 0.049 0.000 0.772 82 Q N -1.925 117.833 119.800 -0.070 0.000 2.425 82 Q HA 0.312 4.653 4.340 0.001 0.000 0.204 82 Q C 1.166 176.992 176.000 -0.289 0.000 0.933 82 Q CA 0.877 56.601 55.803 -0.131 0.000 0.939 82 Q CB -0.225 28.461 28.738 -0.087 0.000 1.044 82 Q HN 0.204 nan 8.270 nan 0.000 0.513 83 G N 0.126 108.635 108.800 -0.485 0.000 2.245 83 G HA2 -0.150 3.811 3.960 0.001 0.000 0.116 83 G HA3 -0.150 3.811 3.960 0.001 0.000 0.116 83 G C -0.549 173.992 174.900 -0.599 0.000 1.054 83 G CA -0.559 43.923 45.100 -1.030 0.000 0.728 83 G HN 0.120 nan 8.290 nan 0.000 0.483 84 R N -0.283 120.094 120.500 -0.204 0.000 2.673 84 R HA 0.778 5.119 4.340 0.001 0.000 0.281 84 R C -1.141 175.273 176.300 0.190 0.000 0.991 84 R CA -0.992 55.119 56.100 0.017 0.000 0.896 84 R CB 1.254 31.537 30.300 -0.027 0.000 1.201 84 R HN 0.114 nan 8.270 nan 0.000 0.457 85 I N 2.439 123.108 120.570 0.164 0.000 2.382 85 I HA 0.253 4.423 4.170 0.001 0.000 0.286 85 I C -0.598 175.506 176.117 -0.021 0.000 1.002 85 I CA -0.281 61.074 61.300 0.091 0.000 1.135 85 I CB 2.222 40.267 38.000 0.075 0.000 1.288 85 I HN 0.480 nan 8.210 nan 0.000 0.448 86 S N 5.633 121.312 115.700 -0.034 0.000 2.448 86 S HA 0.523 4.993 4.470 0.001 0.000 0.320 86 S C -0.197 174.246 174.600 -0.262 0.000 1.071 86 S CA -0.655 57.445 58.200 -0.167 0.000 1.113 86 S CB 1.202 64.351 63.200 -0.084 0.000 0.972 86 S HN 0.267 nan 8.310 nan 0.000 0.465 87 V N 4.132 123.818 119.914 -0.380 0.000 2.483 87 V HA 0.419 4.539 4.120 0.001 0.000 0.295 87 V C -1.168 174.595 176.094 -0.552 0.000 1.035 87 V CA -0.706 61.415 62.300 -0.299 0.000 0.896 87 V CB 0.773 32.507 31.823 -0.149 0.000 0.986 87 V HN 0.784 nan 8.190 nan 0.000 0.447 88 Y N 2.804 123.102 120.300 -0.003 0.000 2.334 88 Y HA 0.766 5.317 4.550 0.001 0.000 0.336 88 Y C 0.323 176.228 175.900 0.008 0.000 0.960 88 Y CA -0.413 57.687 58.100 0.000 0.000 1.164 88 Y CB 1.875 40.336 38.460 0.002 0.000 1.155 88 Y HN 0.775 nan 8.280 nan 0.000 0.478 89 A N 1.977 124.863 122.820 0.109 0.000 2.549 89 A HA 0.503 4.824 4.320 0.001 0.000 0.297 89 A C -1.422 176.206 177.584 0.073 0.000 1.061 89 A CA -0.991 51.094 52.037 0.080 0.000 0.690 89 A CB 1.107 20.139 19.000 0.053 0.000 1.287 89 A HN 0.600 nan 8.150 nan 0.000 0.402 90 D N 2.488 122.927 120.400 0.065 0.000 2.470 90 D HA 0.345 4.985 4.640 0.001 0.000 0.226 90 D C 0.354 176.684 176.300 0.051 0.000 1.196 90 D CA 0.444 54.476 54.000 0.054 0.000 0.979 90 D CB 0.652 41.479 40.800 0.045 0.000 1.059 90 D HN 0.512 nan 8.370 nan 0.000 0.515 91 V N -0.406 119.540 119.914 0.055 0.000 2.612 91 V HA 0.251 4.372 4.120 0.001 0.000 0.301 91 V C 1.630 177.749 176.094 0.043 0.000 1.046 91 V CA -0.828 61.506 62.300 0.057 0.000 0.946 91 V CB 2.302 34.180 31.823 0.091 0.000 1.003 91 V HN 0.345 nan 8.190 nan 0.000 0.459 92 E N 3.122 123.338 120.200 0.026 0.000 2.086 92 E HA -0.257 4.094 4.350 0.001 0.000 0.200 92 E C 0.653 177.257 176.600 0.007 0.000 1.012 92 E CA 2.120 58.524 56.400 0.007 0.000 0.812 92 E CB 0.066 29.757 29.700 -0.015 0.000 0.743 92 E HN 0.942 nan 8.360 nan 0.000 0.453 93 N N -1.078 117.632 118.700 0.016 0.000 2.406 93 N HA 0.051 4.791 4.740 0.001 0.000 0.283 93 N C -1.264 174.302 175.510 0.094 0.000 1.074 93 N CA -0.458 52.601 53.050 0.015 0.000 0.916 93 N CB 1.755 40.213 38.487 -0.049 0.000 1.639 93 N HN 0.077 nan 8.380 nan 0.000 0.485 94 E N 0.597 120.875 120.200 0.129 0.000 2.583 94 E HA 0.077 4.428 4.350 0.001 0.000 0.213 94 E C -0.588 176.163 176.600 0.252 0.000 0.989 94 E CA -0.207 56.345 56.400 0.254 0.000 0.991 94 E CB 0.778 30.556 29.700 0.130 0.000 1.040 94 E HN 0.485 nan 8.360 nan 0.000 0.481 95 E N 3.429 123.706 120.200 0.128 0.000 2.289 95 E HA 0.130 4.481 4.350 0.001 0.000 0.278 95 E C -1.969 174.673 176.600 0.071 0.000 1.032 95 E CA -2.252 54.196 56.400 0.080 0.000 0.854 95 E CB 0.587 30.297 29.700 0.016 0.000 1.046 95 E HN -0.100 nan 8.360 nan 0.000 0.409 111 I N 2.317 122.818 120.570 -0.114 0.000 2.686 111 I HA 0.514 4.685 4.170 0.001 0.000 0.295 111 I C -2.374 173.679 176.117 -0.107 0.000 1.114 111 I CA -2.270 58.964 61.300 -0.110 0.000 1.038 111 I CB 1.685 39.639 38.000 -0.076 0.000 1.238 111 I HN 0.359 nan 8.210 nan 0.000 0.420 112 P HA 0.271 nan 4.420 nan 0.000 0.278 112 P C 0.082 177.311 177.300 -0.117 0.000 1.238 112 P CA -0.747 62.271 63.100 -0.136 0.000 0.794 112 P CB 1.389 32.974 31.700 -0.191 0.000 0.955 113 K N 1.709 122.047 120.400 -0.102 0.000 2.365 113 K HA -0.125 4.195 4.320 0.001 0.000 0.199 113 K C 1.582 178.121 176.600 -0.102 0.000 1.045 113 K CA 0.911 57.146 56.287 -0.087 0.000 0.962 113 K CB 0.177 32.636 32.500 -0.069 0.000 0.759 113 K HN 0.555 nan 8.250 nan 0.000 0.469 114 E N 0.735 120.858 120.200 -0.127 0.000 2.072 114 E HA -0.208 4.142 4.350 0.001 0.000 0.190 114 E C 1.899 178.398 176.600 -0.169 0.000 0.982 114 E CA 0.894 57.209 56.400 -0.142 0.000 0.803 114 E CB -0.283 29.324 29.700 -0.156 0.000 0.755 114 E HN 0.323 nan 8.360 nan 0.000 0.453 115 M N 0.595 120.086 119.600 -0.181 0.000 2.082 115 M HA -0.154 4.327 4.480 0.001 0.000 0.258 115 M C 2.612 178.803 176.300 -0.182 0.000 1.069 115 M CA 1.390 56.570 55.300 -0.200 0.000 1.102 115 M CB -0.347 32.147 32.600 -0.175 0.000 1.336 115 M HN 0.182 nan 8.290 nan 0.000 0.404 116 L N -0.634 120.519 121.223 -0.116 0.000 2.017 116 L HA -0.182 4.159 4.340 0.001 0.000 0.208 116 L C 0.828 177.647 176.870 -0.085 0.000 1.073 116 L CA 1.227 56.028 54.840 -0.064 0.000 0.745 116 L CB -0.135 41.901 42.059 -0.039 0.000 0.894 116 L HN 0.290 nan 8.230 nan 0.000 0.432 120 F N 1.148 121.100 119.950 0.004 0.000 2.427 120 F HA 0.562 5.090 4.527 0.001 0.000 0.346 120 F C 1.022 176.833 175.800 0.019 0.000 1.120 120 F CA -0.503 57.505 58.000 0.014 0.000 1.033 120 F CB 1.578 40.591 39.000 0.021 0.000 1.126 120 F HN 0.584 nan 8.300 nan 0.000 0.462 121 A N 4.669 127.597 122.820 0.180 0.000 2.475 121 A HA 0.402 4.722 4.320 0.001 0.000 0.239 121 A C -2.230 175.441 177.584 0.145 0.000 1.087 121 A CA -1.020 51.094 52.037 0.129 0.000 0.779 121 A CB -0.568 18.492 19.000 0.100 0.000 1.036 121 A HN 0.519 nan 8.150 nan 0.000 0.506 122 P HA 0.292 nan 4.420 nan 0.000 0.269 122 P C -0.509 176.840 177.300 0.082 0.000 1.215 122 P CA -0.015 63.134 63.100 0.081 0.000 0.780 122 P CB 0.296 32.032 31.700 0.061 0.000 0.898 123 L N 0.746 122.009 121.223 0.066 0.000 2.469 123 L HA 0.562 4.902 4.340 0.001 0.000 0.253 123 L C 1.113 178.021 176.870 0.065 0.000 1.143 123 L CA -1.107 53.772 54.840 0.065 0.000 0.804 123 L CB 0.144 42.232 42.059 0.047 0.000 1.214 123 L HN 0.390 nan 8.230 nan 0.000 0.476 124 A N 0.147 123.010 122.820 0.070 0.000 2.281 124 A HA 0.111 4.431 4.320 0.001 0.000 0.271 124 A C 0.206 177.843 177.584 0.089 0.000 1.196 124 A CA 0.100 52.182 52.037 0.076 0.000 0.807 124 A CB -0.113 18.934 19.000 0.077 0.000 1.138 124 A HN 0.863 nan 8.150 nan 0.000 0.506 125 D N -2.476 117.983 120.400 0.099 0.000 2.389 125 D HA 0.120 4.761 4.640 0.001 0.000 0.206 125 D C -0.067 176.296 176.300 0.105 0.000 1.055 125 D CA 0.081 54.131 54.000 0.084 0.000 0.856 125 D CB -0.052 40.787 40.800 0.066 0.000 0.957 125 D HN 0.478 nan 8.370 nan 0.000 0.509 126 Y N 1.230 121.547 120.300 0.028 0.000 2.702 126 Y HA 0.125 4.675 4.550 0.001 0.000 0.336 126 Y C -0.422 175.507 175.900 0.047 0.000 1.235 126 Y CA -0.605 57.515 58.100 0.034 0.000 1.492 126 Y CB 0.394 38.876 38.460 0.036 0.000 1.308 126 Y HN -0.008 nan 8.280 nan 0.000 0.589 127 C N 7.124 126.008 119.300 -0.694 0.000 2.547 127 C HA 0.445 4.905 4.460 0.001 0.000 0.313 127 C C -0.925 173.621 174.990 -0.740 0.000 1.191 127 C CA -1.259 57.479 59.018 -0.467 0.000 1.474 127 C CB 0.796 28.398 27.740 -0.231 0.000 2.081 127 C HN 0.789 nan 8.230 nan 0.000 0.476 128 L N 6.291 127.354 121.223 -0.268 0.000 2.264 128 L HA 0.591 4.932 4.340 0.001 0.000 0.289 128 L C -2.539 174.339 176.870 0.014 0.000 1.044 128 L CA -1.786 53.028 54.840 -0.044 0.000 0.807 128 L CB 0.779 42.965 42.059 0.212 0.000 1.192 128 L HN 0.395 nan 8.230 nan 0.000 0.425 129 P HA 0.087 nan 4.420 nan 0.000 0.276 129 P C 0.262 177.627 177.300 0.108 0.000 1.235 129 P CA -0.030 63.121 63.100 0.085 0.000 0.772 129 P CB 0.362 32.119 31.700 0.095 0.000 0.871 130 F N 4.247 124.204 119.950 0.011 0.000 2.161 130 F HA -0.242 4.286 4.527 0.001 0.000 0.300 130 F C 1.999 177.795 175.800 -0.006 0.000 1.089 130 F CA 2.043 60.046 58.000 0.004 0.000 1.282 130 F CB -0.329 38.672 39.000 0.002 0.000 1.010 130 F HN 0.349 nan 8.300 nan 0.000 0.485 131 A N -0.347 122.568 122.820 0.157 0.000 2.066 131 A HA -0.120 4.201 4.320 0.001 0.000 0.218 131 A C 2.013 179.570 177.584 -0.045 0.000 1.157 131 A CA 1.480 53.562 52.037 0.075 0.000 0.670 131 A CB -0.685 18.392 19.000 0.128 0.000 0.804 131 A HN 0.574 nan 8.150 nan 0.000 0.453 132 E N -0.372 119.801 120.200 -0.046 0.000 2.285 132 E HA -0.005 4.345 4.350 0.001 0.000 0.194 132 E C 1.557 177.932 176.600 -0.375 0.000 0.997 132 E CA 0.341 56.687 56.400 -0.090 0.000 0.845 132 E CB -0.175 29.611 29.700 0.144 0.000 0.782 132 E HN 0.704 nan 8.360 nan 0.000 0.491 133 I N 2.280 122.619 120.570 -0.385 0.000 2.194 133 I HA -0.384 3.787 4.170 0.001 0.000 0.246 133 I C 2.439 178.303 176.117 -0.421 0.000 1.093 133 I CA 1.556 62.595 61.300 -0.435 0.000 1.355 133 I CB -0.436 37.266 38.000 -0.497 0.000 1.046 133 I HN 0.130 nan 8.210 nan 0.000 0.413 134 K N 0.706 120.893 120.400 -0.355 0.000 2.103 134 K HA -0.137 4.184 4.320 0.001 0.000 0.207 134 K C 2.029 178.493 176.600 -0.227 0.000 1.048 134 K CA 1.958 58.093 56.287 -0.252 0.000 0.930 134 K CB -0.565 31.838 32.500 -0.162 0.000 0.716 134 K HN 0.158 nan 8.250 nan 0.000 0.444 135 S N 0.705 116.264 115.700 -0.235 0.000 2.387 135 S HA -0.076 4.395 4.470 0.001 0.000 0.226 135 S C 1.542 175.960 174.600 -0.304 0.000 1.026 135 S CA 0.745 58.841 58.200 -0.173 0.000 0.972 135 S CB -0.425 62.778 63.200 0.005 0.000 0.814 135 S HN 0.313 nan 8.310 nan 0.000 0.477 136 F N 2.714 122.067 119.950 -0.995 0.000 2.069 136 F HA -0.062 4.465 4.527 0.001 0.000 0.298 136 F C 1.890 177.364 175.800 -0.542 0.000 1.113 136 F CA 0.821 58.206 58.000 -1.026 0.000 1.214 136 F CB -0.961 37.283 39.000 -1.259 0.000 0.978 136 F HN 0.121 nan 8.300 nan 0.000 0.474 137 I N -0.247 119.981 120.570 -0.569 0.000 2.179 137 I HA -0.308 3.862 4.170 0.001 0.000 0.242 137 I C 2.557 178.479 176.117 -0.326 0.000 1.088 137 I CA 1.312 62.179 61.300 -0.722 0.000 1.357 137 I CB -0.398 37.212 38.000 -0.650 0.000 1.051 137 I HN 0.031 nan 8.210 nan 0.000 0.409 138 R N 0.635 121.044 120.500 -0.152 0.000 2.066 138 R HA -0.154 4.187 4.340 0.001 0.000 0.232 138 R C 2.207 178.595 176.300 0.146 0.000 1.131 138 R CA 1.311 57.453 56.100 0.070 0.000 0.955 138 R CB -0.275 30.035 30.300 0.017 0.000 0.851 138 R HN 0.316 nan 8.270 nan 0.000 0.432 139 E N -0.279 119.953 120.200 0.053 0.000 2.077 139 E HA -0.199 4.151 4.350 0.001 0.000 0.193 139 E C 1.927 178.502 176.600 -0.043 0.000 0.989 139 E CA 1.264 57.711 56.400 0.079 0.000 0.800 139 E CB -0.080 29.738 29.700 0.198 0.000 0.746 139 E HN 0.413 nan 8.360 nan 0.000 0.452 140 A N 0.875 123.643 122.820 -0.086 0.000 1.858 140 A HA -0.175 4.145 4.320 0.001 0.000 0.216 140 A C 2.149 179.424 177.584 -0.515 0.000 1.190 140 A CA 1.151 52.992 52.037 -0.326 0.000 0.617 140 A CB -0.713 18.306 19.000 0.032 0.000 0.827 140 A HN 0.194 nan 8.150 nan 0.000 0.443 141 L N -1.492 119.570 121.223 -0.268 0.000 2.201 141 L HA -0.156 4.184 4.340 0.001 0.000 0.212 141 L C 1.777 178.335 176.870 -0.519 0.000 1.105 141 L CA 1.271 55.905 54.840 -0.344 0.000 0.775 141 L CB -0.564 41.282 42.059 -0.355 0.000 0.913 141 L HN 0.529 nan 8.230 nan 0.000 0.440 142 H N -2.444 116.527 119.070 -0.164 0.000 2.529 142 H HA 0.071 4.628 4.556 0.001 0.000 0.277 142 H C 2.101 177.348 175.328 -0.135 0.000 1.004 142 H CA 0.279 56.255 56.048 -0.121 0.000 1.167 142 H CB 0.573 30.285 29.762 -0.082 0.000 1.445 142 H HN 0.060 nan 8.280 nan 0.000 0.554 143 S N -0.356 115.234 115.700 -0.184 0.000 2.436 143 S HA 0.020 4.491 4.470 0.001 0.000 0.228 143 S C 0.907 175.453 174.600 -0.089 0.000 1.014 143 S CA 0.549 58.641 58.200 -0.179 0.000 0.950 143 S CB 0.138 63.083 63.200 -0.425 0.000 0.784 143 S HN 0.317 nan 8.310 nan 0.000 0.504 144 S N 0.057 115.706 115.700 -0.085 0.000 2.536 144 S HA 0.587 5.057 4.470 0.001 0.000 0.271 144 S C -2.597 171.983 174.600 -0.033 0.000 1.134 144 S CA -1.056 57.138 58.200 -0.010 0.000 0.897 144 S CB 1.946 65.191 63.200 0.074 0.000 1.094 144 S HN 0.139 nan 8.310 nan 0.000 0.473 145 P HA 0.187 nan 4.420 nan 0.000 0.245 145 P C 1.403 178.644 177.300 -0.097 0.000 1.206 145 P CA 0.102 63.163 63.100 -0.064 0.000 0.781 145 P CB 0.083 31.752 31.700 -0.051 0.000 0.994 146 L N -0.395 120.793 121.223 -0.059 0.000 2.083 146 L HA -0.078 4.263 4.340 0.001 0.000 0.209 146 L C 2.688 179.481 176.870 -0.128 0.000 1.083 146 L CA 1.805 56.601 54.840 -0.072 0.000 0.752 146 L CB -1.425 40.623 42.059 -0.019 0.000 0.899 146 L HN 0.076 nan 8.230 nan 0.000 0.433 147 G N 0.801 109.536 108.800 -0.109 0.000 2.480 147 G HA2 -0.211 3.750 3.960 0.001 0.000 0.216 147 G HA3 -0.211 3.750 3.960 0.001 0.000 0.216 147 G C -0.682 174.059 174.900 -0.264 0.000 1.200 147 G CA 0.693 45.709 45.100 -0.139 0.000 0.782 147 G HN 0.306 nan 8.290 nan 0.000 0.554 148 P HA -0.075 nan 4.420 nan 0.000 0.217 148 P C 1.856 178.842 177.300 -0.523 0.000 1.148 148 P CA 1.275 64.195 63.100 -0.300 0.000 0.828 148 P CB 0.016 31.615 31.700 -0.168 0.000 0.783 149 Q N -1.495 118.022 119.800 -0.470 0.000 2.061 149 Q HA -0.049 4.292 4.340 0.001 0.000 0.195 149 Q C 2.081 177.808 176.000 -0.455 0.000 0.967 149 Q CA 1.970 57.443 55.803 -0.550 0.000 0.829 149 Q CB -0.574 27.805 28.738 -0.597 0.000 0.900 149 Q HN 0.313 nan 8.270 nan 0.000 0.450 150 T N -4.017 110.344 114.554 -0.321 0.000 3.037 150 T HA 0.035 4.385 4.350 0.001 0.000 0.251 150 T C -0.013 174.646 174.700 -0.069 0.000 1.079 150 T CA 0.379 62.411 62.100 -0.112 0.000 1.067 150 T CB -0.081 68.766 68.868 -0.035 0.000 0.948 150 T HN 0.387 nan 8.240 nan 0.000 0.496 151 H N -1.187 117.856 119.070 -0.045 0.000 2.822 151 H HA -0.149 4.408 4.556 0.001 0.000 0.295 151 H C 0.829 176.113 175.328 -0.074 0.000 1.151 151 H CA 0.582 56.594 56.048 -0.060 0.000 1.151 151 H CB -2.020 27.716 29.762 -0.044 0.000 1.343 151 H HN 0.531 nan 8.280 nan 0.000 0.382 152 C N 0.844 120.133 119.300 -0.018 0.000 3.359 152 C HA 0.519 4.980 4.460 0.001 0.000 0.258 152 C C 0.239 175.195 174.990 -0.057 0.000 1.840 152 C CA 0.321 59.323 59.018 -0.027 0.000 1.746 152 C CB -0.914 26.831 27.740 0.010 0.000 3.306 152 C HN 0.395 nan 8.230 nan 0.000 0.485 153 V N -0.766 119.084 119.914 -0.107 0.000 2.789 153 V HA 0.651 4.772 4.120 0.001 0.000 0.311 153 V C -0.809 175.177 176.094 -0.181 0.000 1.073 153 V CA -0.459 61.790 62.300 -0.085 0.000 0.921 153 V CB 1.364 33.168 31.823 -0.032 0.000 1.009 153 V HN 0.328 nan 8.190 nan 0.000 0.426 154 H N 1.641 120.692 119.070 -0.032 0.000 2.496 154 H HA 0.814 5.370 4.556 0.001 0.000 0.342 154 H C 0.230 175.511 175.328 -0.078 0.000 1.170 154 H CA 0.413 56.427 56.048 -0.057 0.000 1.274 154 H CB 2.291 32.004 29.762 -0.082 0.000 1.538 154 H HN 1.161 nan 8.280 nan 0.000 0.542 155 G N -0.268 108.558 108.800 0.043 0.000 2.519 155 G HA2 0.475 4.435 3.960 0.001 0.000 0.307 155 G HA3 0.475 4.435 3.960 0.001 0.000 0.307 155 G C -1.359 173.402 174.900 -0.232 0.000 1.266 155 G CA -0.331 44.669 45.100 -0.166 0.000 0.970 155 G HN 0.711 nan 8.290 nan 0.000 0.481 156 C N 0.667 119.713 119.300 -0.422 0.000 2.701 156 C HA 0.933 5.394 4.460 0.001 0.000 0.336 156 C C 0.368 175.272 174.990 -0.143 0.000 1.123 156 C CA 0.377 59.282 59.018 -0.189 0.000 1.326 156 C CB 0.627 28.307 27.740 -0.101 0.000 1.833 156 C HN 1.209 nan 8.230 nan 0.000 0.473 157 G N 4.321 113.239 108.800 0.196 0.000 2.642 157 G HA2 0.758 4.718 3.960 0.001 0.000 0.293 157 G HA3 0.758 4.718 3.960 0.001 0.000 0.293 157 G C -1.930 173.287 174.900 0.528 0.000 1.341 157 G CA -0.609 44.745 45.100 0.425 0.000 0.916 157 G HN 0.831 nan 8.290 nan 0.000 0.474 158 L N 0.554 122.004 121.223 0.379 0.000 2.346 158 L HA 0.576 4.917 4.340 0.001 0.000 0.276 158 L C -0.824 176.030 176.870 -0.027 0.000 1.006 158 L CA -0.841 54.117 54.840 0.196 0.000 0.817 158 L CB 2.496 44.584 42.059 0.049 0.000 1.272 158 L HN 0.552 nan 8.230 nan 0.000 0.421 159 W N 4.790 125.699 121.300 -0.651 0.000 2.656 159 W HA 0.456 5.117 4.660 0.001 0.000 0.327 159 W C -1.292 174.807 176.519 -0.700 0.000 1.041 159 W CA -0.489 56.317 57.345 -0.897 0.000 1.229 159 W CB 2.146 30.529 29.460 -1.796 0.000 1.397 159 W HN 0.779 nan 8.180 nan 0.000 0.479 160 N N 2.708 120.871 118.700 -0.894 0.000 2.961 160 N HA 0.210 4.951 4.740 0.001 0.000 0.245 160 N C -0.626 174.530 175.510 -0.591 0.000 1.404 160 N CA -0.596 52.023 53.050 -0.717 0.000 0.880 160 N CB 0.478 38.614 38.487 -0.584 0.000 1.461 160 N HN 0.446 nan 8.380 nan 0.000 0.510 161 N N -0.284 118.270 118.700 -0.243 0.000 2.710 161 N HA -0.185 4.555 4.740 0.001 0.000 0.249 161 N C 0.720 176.037 175.510 -0.321 0.000 1.059 161 N CA 1.613 54.544 53.050 -0.198 0.000 0.720 161 N CB -1.284 37.093 38.487 -0.184 0.000 0.983 161 N HN 1.386 nan 8.380 nan 0.000 0.544 162 G N -0.368 108.189 108.800 -0.405 0.000 2.168 162 G HA2 -0.367 3.594 3.960 0.001 0.000 0.257 162 G HA3 -0.367 3.594 3.960 0.001 0.000 0.257 162 G C 0.111 174.551 174.900 -0.767 0.000 0.997 162 G CA 1.186 46.102 45.100 -0.305 0.000 0.708 162 G HN 0.873 nan 8.290 nan 0.000 0.520 163 R N -1.568 118.064 120.500 -1.446 0.000 2.795 163 R HA 0.649 4.990 4.340 0.001 0.000 0.268 163 R C -1.340 174.184 176.300 -1.294 0.000 1.041 163 R CA -1.362 53.950 56.100 -1.313 0.000 0.927 163 R CB 0.422 30.419 30.300 -0.504 0.000 1.235 163 R HN 0.570 nan 8.270 nan 0.000 0.463 164 L N 2.575 123.546 121.223 -0.420 0.000 2.363 164 L HA 0.247 4.588 4.340 0.001 0.000 0.286 164 L C 1.531 178.356 176.870 -0.076 0.000 1.106 164 L CA 0.372 55.214 54.840 0.002 0.000 0.859 164 L CB 0.644 42.865 42.059 0.270 0.000 1.223 164 L HN 0.813 nan 8.230 nan 0.000 0.446 165 Q N 3.114 122.838 119.800 -0.127 0.000 2.020 165 Q HA 0.011 4.352 4.340 0.001 0.000 0.198 165 Q C 0.053 176.033 176.000 -0.033 0.000 0.974 165 Q CA 1.597 57.334 55.803 -0.110 0.000 0.829 165 Q CB 0.394 29.047 28.738 -0.142 0.000 0.894 165 Q HN 0.633 nan 8.270 nan 0.000 0.433 166 V N -3.386 116.536 119.914 0.015 0.000 3.049 166 V HA 0.599 4.720 4.120 0.001 0.000 0.309 166 V C -1.559 174.563 176.094 0.048 0.000 1.148 166 V CA -1.127 61.158 62.300 -0.026 0.000 0.990 166 V CB 1.733 33.532 31.823 -0.040 0.000 1.039 166 V HN 0.197 nan 8.190 nan 0.000 0.430 167 Y N 2.140 122.283 120.300 -0.262 0.000 2.399 167 Y HA 0.744 5.295 4.550 0.001 0.000 0.327 167 Y C -1.003 174.698 175.900 -0.332 0.000 1.111 167 Y CA -0.323 57.688 58.100 -0.149 0.000 1.047 167 Y CB 1.762 40.222 38.460 -0.000 0.000 1.259 167 Y HN 0.961 nan 8.280 nan 0.000 0.434 168 H N 4.258 123.055 119.070 -0.454 0.000 2.768 168 H HA 0.465 5.021 4.556 0.001 0.000 0.371 168 H C -1.132 173.950 175.328 -0.409 0.000 1.151 168 H CA -0.918 54.973 56.048 -0.261 0.000 1.165 168 H CB 2.489 32.175 29.762 -0.126 0.000 1.722 168 H HN 0.729 nan 8.280 nan 0.000 0.543 169 E N 1.016 121.185 120.200 -0.052 0.000 2.277 169 E HA 0.398 4.749 4.350 0.001 0.000 0.266 169 E C -1.064 175.523 176.600 -0.021 0.000 0.901 169 E CA -0.636 55.736 56.400 -0.046 0.000 0.782 169 E CB 2.891 32.608 29.700 0.030 0.000 1.228 169 E HN 0.551 nan 8.360 nan 0.000 0.424 170 D N -0.174 120.218 120.400 -0.013 0.000 2.665 170 D HA 0.164 4.805 4.640 0.001 0.000 0.287 170 D C -0.009 176.299 176.300 0.014 0.000 1.266 170 D CA -0.591 53.391 54.000 -0.030 0.000 0.830 170 D CB 1.757 42.519 40.800 -0.064 0.000 1.356 170 D HN 0.153 nan 8.370 nan 0.000 0.437 171 V N 0.044 119.959 119.914 0.001 0.000 2.719 171 V HA 0.261 4.382 4.120 0.001 0.000 0.252 171 V C 1.097 177.254 176.094 0.104 0.000 1.065 171 V CA 1.551 63.874 62.300 0.038 0.000 1.086 171 V CB -0.146 31.686 31.823 0.016 0.000 0.700 171 V HN 0.528 nan 8.190 nan 0.000 0.467 172 G N -0.404 108.445 108.800 0.081 0.000 2.415 172 G HA2 0.447 4.408 3.960 0.001 0.000 0.327 172 G HA3 0.447 4.408 3.960 0.001 0.000 0.327 172 G C 0.721 175.646 174.900 0.041 0.000 1.182 172 G CA -0.484 44.679 45.100 0.106 0.000 0.924 172 G HN 0.349 nan 8.290 nan 0.000 0.470 173 R N 0.808 121.220 120.500 -0.146 0.000 2.115 173 R HA -0.093 4.247 4.340 0.001 0.000 0.230 173 R C 1.365 177.504 176.300 -0.268 0.000 1.111 173 R CA 1.547 57.415 56.100 -0.386 0.000 0.976 173 R CB -0.439 29.340 30.300 -0.867 0.000 0.870 173 R HN 0.634 nan 8.270 nan 0.000 0.445 174 H N 0.883 119.925 119.070 -0.046 0.000 2.389 174 H HA 0.032 4.588 4.556 0.001 0.000 0.299 174 H C 1.614 177.007 175.328 0.108 0.000 1.081 174 H CA 1.690 57.750 56.048 0.020 0.000 1.345 174 H CB -0.093 29.694 29.762 0.042 0.000 1.393 174 H HN 0.318 nan 8.280 nan 0.000 0.520 175 N N 0.406 119.266 118.700 0.267 0.000 2.244 175 N HA -0.055 4.685 4.740 0.001 0.000 0.183 175 N C 1.938 177.567 175.510 0.198 0.000 1.016 175 N CA 1.026 54.283 53.050 0.345 0.000 0.866 175 N CB -0.334 38.210 38.487 0.096 0.000 0.980 175 N HN 0.408 nan 8.380 nan 0.000 0.430 176 A N 0.585 123.446 122.820 0.068 0.000 1.930 176 A HA -0.037 4.284 4.320 0.001 0.000 0.217 176 A C 2.422 180.019 177.584 0.022 0.000 1.175 176 A CA 1.065 53.111 52.037 0.016 0.000 0.627 176 A CB -0.619 18.361 19.000 -0.034 0.000 0.815 176 A HN 0.095 nan 8.150 nan 0.000 0.443 177 V N 0.558 120.483 119.914 0.019 0.000 2.358 177 V HA -0.211 3.909 4.120 0.001 0.000 0.246 177 V C 2.114 178.239 176.094 0.050 0.000 1.047 177 V CA 2.135 64.447 62.300 0.020 0.000 1.035 177 V CB -0.814 31.007 31.823 -0.003 0.000 0.658 177 V HN 0.466 nan 8.190 nan 0.000 0.452 178 D N 0.313 120.779 120.400 0.110 0.000 2.133 178 D HA -0.190 4.451 4.640 0.001 0.000 0.195 178 D C 2.235 178.560 176.300 0.042 0.000 0.997 178 D CA 1.347 55.407 54.000 0.101 0.000 0.840 178 D CB -0.194 40.715 40.800 0.182 0.000 0.947 178 D HN 0.438 nan 8.370 nan 0.000 0.452 179 K N 0.158 120.585 120.400 0.045 0.000 2.057 179 K HA -0.069 4.251 4.320 0.001 0.000 0.207 179 K C 2.195 178.625 176.600 -0.284 0.000 1.049 179 K CA 0.496 56.670 56.287 -0.189 0.000 0.931 179 K CB -0.115 32.178 32.500 -0.345 0.000 0.714 179 K HN -0.001 nan 8.250 nan 0.000 0.440 180 V N 2.101 121.981 119.914 -0.057 0.000 2.295 180 V HA -0.242 3.878 4.120 0.001 0.000 0.246 180 V C 2.225 178.310 176.094 -0.014 0.000 1.049 180 V CA 1.561 63.911 62.300 0.083 0.000 1.024 180 V CB -0.390 31.500 31.823 0.111 0.000 0.648 180 V HN 0.292 nan 8.190 nan 0.000 0.447 181 L N 0.187 121.371 121.223 -0.065 0.000 2.013 181 L HA -0.182 4.158 4.340 0.001 0.000 0.212 181 L C 2.669 179.439 176.870 -0.167 0.000 1.073 181 L CA 2.099 56.839 54.840 -0.168 0.000 0.753 181 L CB -1.544 40.406 42.059 -0.182 0.000 0.890 181 L HN 0.494 nan 8.230 nan 0.000 0.432 182 G N -0.809 107.923 108.800 -0.114 0.000 2.442 182 G HA2 -0.252 3.709 3.960 0.001 0.000 0.219 182 G HA3 -0.252 3.709 3.960 0.001 0.000 0.219 182 G C 1.749 176.611 174.900 -0.064 0.000 1.141 182 G CA 0.997 46.043 45.100 -0.090 0.000 0.763 182 G HN 0.357 nan 8.290 nan 0.000 0.554 183 S N 0.445 116.121 115.700 -0.040 0.000 2.359 183 S HA -0.080 4.390 4.470 0.001 0.000 0.224 183 S C 2.284 176.880 174.600 -0.007 0.000 1.035 183 S CA 1.050 59.270 58.200 0.032 0.000 1.018 183 S CB -0.237 63.060 63.200 0.163 0.000 0.876 183 S HN 0.408 nan 8.310 nan 0.000 0.448 184 I N 1.295 121.839 120.570 -0.044 0.000 2.127 184 I HA -0.202 3.969 4.170 0.001 0.000 0.241 184 I C 2.007 178.079 176.117 -0.076 0.000 1.075 184 I CA 1.205 62.462 61.300 -0.071 0.000 1.334 184 I CB -0.422 37.508 38.000 -0.117 0.000 1.040 184 I HN 0.223 nan 8.210 nan 0.000 0.405 185 L N 0.168 121.329 121.223 -0.103 0.000 2.265 185 L HA -0.170 4.170 4.340 0.001 0.000 0.215 185 L C 1.938 178.794 176.870 -0.024 0.000 1.117 185 L CA 1.002 55.801 54.840 -0.069 0.000 0.782 185 L CB -0.287 41.728 42.059 -0.073 0.000 0.914 185 L HN 0.309 nan 8.230 nan 0.000 0.441 186 L N -0.595 120.617 121.223 -0.018 0.000 2.653 186 L HA 0.239 4.580 4.340 0.001 0.000 0.231 186 L C 1.368 178.239 176.870 0.002 0.000 1.153 186 L CA 0.233 55.073 54.840 -0.000 0.000 0.933 186 L CB -0.291 41.772 42.059 0.007 0.000 1.175 186 L HN 0.374 nan 8.230 nan 0.000 0.473 187 G N 1.144 109.940 108.800 -0.007 0.000 2.179 187 G HA2 -0.337 3.623 3.960 0.001 0.000 0.257 187 G HA3 -0.337 3.623 3.960 0.001 0.000 0.257 187 G C 0.928 175.826 174.900 -0.004 0.000 1.010 187 G CA 0.412 45.507 45.100 -0.007 0.000 0.736 187 G HN 0.502 nan 8.290 nan 0.000 0.513 188 R N -0.299 120.203 120.500 0.003 0.000 2.334 188 R HA 0.590 4.931 4.340 0.001 0.000 0.216 188 R C 0.914 177.215 176.300 0.002 0.000 0.905 188 R CA 0.874 56.981 56.100 0.011 0.000 1.064 188 R CB 0.516 30.837 30.300 0.035 0.000 1.046 188 R HN 0.927 nan 8.270 nan 0.000 0.508 189 A N -0.064 122.749 122.820 -0.011 0.000 2.586 189 A HA 0.482 4.803 4.320 0.001 0.000 0.291 189 A C -1.306 176.252 177.584 -0.044 0.000 1.062 189 A CA -0.604 51.416 52.037 -0.028 0.000 0.666 189 A CB 1.682 20.681 19.000 -0.002 0.000 1.281 189 A HN -0.028 nan 8.150 nan 0.000 0.421 190 S N -0.266 115.394 115.700 -0.066 0.000 2.537 190 S HA 0.440 4.910 4.470 0.001 0.000 0.301 190 S C 1.013 175.571 174.600 -0.070 0.000 1.092 190 S CA -0.055 58.106 58.200 -0.065 0.000 1.048 190 S CB 0.800 63.955 63.200 -0.075 0.000 1.053 190 S HN 1.075 nan 8.310 nan 0.000 0.501 191 N N 3.406 122.076 118.700 -0.051 0.000 2.512 191 N HA -0.088 4.653 4.740 0.001 0.000 0.183 191 N C 0.097 175.589 175.510 -0.030 0.000 1.073 191 N CA 0.564 53.591 53.050 -0.039 0.000 0.911 191 N CB -0.719 37.754 38.487 -0.025 0.000 0.964 191 N HN 0.512 nan 8.380 nan 0.000 0.447 192 N N 0.305 118.979 118.700 -0.043 0.000 3.124 192 N HA 0.155 4.896 4.740 0.001 0.000 0.284 192 N C -1.472 173.906 175.510 -0.218 0.000 1.209 192 N CA -0.116 52.922 53.050 -0.019 0.000 1.149 192 N CB -0.098 38.403 38.487 0.023 0.000 1.434 192 N HN 0.102 nan 8.380 nan 0.000 0.529 193 S N -0.339 115.171 115.700 -0.317 0.000 2.587 193 S HA 0.688 5.159 4.470 0.001 0.000 0.269 193 S C -1.274 173.147 174.600 -0.298 0.000 1.154 193 S CA -0.884 56.913 58.200 -0.671 0.000 0.824 193 S CB 1.064 64.066 63.200 -0.331 0.000 1.118 193 S HN 0.416 nan 8.310 nan 0.000 0.462 194 A N 0.855 123.553 122.820 -0.204 0.000 2.310 194 A HA 0.805 5.126 4.320 0.001 0.000 0.299 194 A C -0.385 177.373 177.584 0.291 0.000 1.147 194 A CA -0.621 51.534 52.037 0.196 0.000 0.818 194 A CB 0.839 20.070 19.000 0.386 0.000 1.096 194 A HN 0.769 nan 8.150 nan 0.000 0.495 195 V N 2.654 122.768 119.914 0.333 0.000 2.547 195 V HA 0.643 4.764 4.120 0.001 0.000 0.299 195 V C -1.331 175.005 176.094 0.404 0.000 1.040 195 V CA -0.497 62.035 62.300 0.385 0.000 0.913 195 V CB 1.455 33.392 31.823 0.190 0.000 0.992 195 V HN 0.865 nan 8.190 nan 0.000 0.449 196 Y N 4.574 124.985 120.300 0.184 0.000 2.391 196 Y HA 0.712 5.263 4.550 0.001 0.000 0.341 196 Y C -0.251 175.601 175.900 -0.080 0.000 0.965 196 Y CA -0.180 57.827 58.100 -0.155 0.000 1.067 196 Y CB 2.111 40.068 38.460 -0.840 0.000 1.199 196 Y HN 0.723 nan 8.280 nan 0.000 0.450 197 T N 2.276 116.417 114.554 -0.689 0.000 2.896 197 T HA 0.279 4.630 4.350 0.001 0.000 0.297 197 T C 0.677 174.922 174.700 -0.758 0.000 1.108 197 T CA 0.061 61.796 62.100 -0.607 0.000 1.004 197 T CB 1.275 69.961 68.868 -0.304 0.000 1.159 197 T HN 0.782 nan 8.240 nan 0.000 0.499 198 T N 0.215 114.518 114.554 -0.418 0.000 3.055 198 T HA 0.270 4.620 4.350 0.001 0.000 0.265 198 T C 1.126 175.794 174.700 -0.053 0.000 1.111 198 T CA 0.340 62.327 62.100 -0.187 0.000 1.118 198 T CB -0.372 68.506 68.868 0.016 0.000 0.909 198 T HN 0.732 nan 8.240 nan 0.000 0.501 199 G N 0.906 109.611 108.800 -0.158 0.000 2.476 199 G HA2 0.551 4.511 3.960 0.001 0.000 0.286 199 G HA3 0.551 4.511 3.960 0.001 0.000 0.286 199 G C -0.454 174.294 174.900 -0.252 0.000 1.177 199 G CA -1.129 43.794 45.100 -0.295 0.000 0.870 199 G HN 0.346 nan 8.290 nan 0.000 0.528 200 R N -0.638 119.724 120.500 -0.229 0.000 2.594 200 R HA 0.208 4.549 4.340 0.001 0.000 0.272 200 R C 0.123 176.296 176.300 -0.213 0.000 1.074 200 R CA -0.195 55.785 56.100 -0.199 0.000 1.105 200 R CB 0.718 30.931 30.300 -0.145 0.000 1.008 200 R HN 0.317 nan 8.270 nan 0.000 0.472 201 L N 3.565 124.665 121.223 -0.205 0.000 2.466 201 L HA 0.159 4.499 4.340 0.001 0.000 0.248 201 L C 0.568 177.356 176.870 -0.136 0.000 1.240 201 L CA -0.553 54.183 54.840 -0.174 0.000 1.180 201 L CB -0.563 41.389 42.059 -0.179 0.000 1.413 201 L HN 0.810 nan 8.230 nan 0.000 0.406 202 T N -3.348 111.142 114.554 -0.106 0.000 2.729 202 T HA 0.080 4.430 4.350 0.001 0.000 0.298 202 T C 1.546 176.232 174.700 -0.022 0.000 1.013 202 T CA -0.093 61.975 62.100 -0.053 0.000 0.957 202 T CB 0.947 69.808 68.868 -0.011 0.000 1.130 202 T HN 0.464 nan 8.240 nan 0.000 0.526 203 S N -0.045 115.659 115.700 0.006 0.000 2.365 203 S HA -0.232 4.238 4.470 0.001 0.000 0.225 203 S C 1.647 176.274 174.600 0.045 0.000 1.039 203 S CA 1.619 59.832 58.200 0.022 0.000 1.033 203 S CB -0.938 62.276 63.200 0.023 0.000 0.887 203 S HN 0.762 nan 8.310 nan 0.000 0.447 204 D N 1.139 121.583 120.400 0.072 0.000 2.117 204 D HA -0.012 4.629 4.640 0.001 0.000 0.198 204 D C 2.100 178.457 176.300 0.095 0.000 0.982 204 D CA 1.116 55.177 54.000 0.102 0.000 0.828 204 D CB -0.203 40.712 40.800 0.192 0.000 0.967 204 D HN 0.294 nan 8.370 nan 0.000 0.464 205 M N 0.212 119.840 119.600 0.047 0.000 2.065 205 M HA -0.131 4.349 4.480 0.001 0.000 0.259 205 M C 2.418 178.721 176.300 0.005 0.000 1.069 205 M CA 0.868 56.157 55.300 -0.018 0.000 1.110 205 M CB -1.084 31.447 32.600 -0.115 0.000 1.328 205 M HN -0.057 nan 8.290 nan 0.000 0.405 206 V N 0.386 120.300 119.914 -0.001 0.000 2.427 206 V HA -0.216 3.905 4.120 0.001 0.000 0.248 206 V C 2.496 178.620 176.094 0.051 0.000 1.051 206 V CA 1.193 63.494 62.300 0.001 0.000 1.048 206 V CB -0.874 30.934 31.823 -0.024 0.000 0.666 206 V HN 0.333 nan 8.190 nan 0.000 0.456 207 L N 0.194 121.471 121.223 0.090 0.000 2.056 207 L HA -0.132 4.209 4.340 0.001 0.000 0.207 207 L C 2.397 179.384 176.870 0.194 0.000 1.078 207 L CA 1.948 56.891 54.840 0.172 0.000 0.749 207 L CB -0.687 41.455 42.059 0.139 0.000 0.901 207 L HN 0.194 nan 8.230 nan 0.000 0.433 208 K N -1.136 119.355 120.400 0.153 0.000 2.009 208 K HA -0.196 4.125 4.320 0.001 0.000 0.210 208 K C 2.098 178.819 176.600 0.202 0.000 1.049 208 K CA 1.909 58.317 56.287 0.203 0.000 0.929 208 K CB -0.648 31.942 32.500 0.150 0.000 0.714 208 K HN 0.449 nan 8.250 nan 0.000 0.440 209 C N 0.543 119.913 119.300 0.116 0.000 2.425 209 C HA -0.075 4.386 4.460 0.001 0.000 0.277 209 C C 2.906 177.956 174.990 0.101 0.000 1.280 209 C CA 0.720 59.786 59.018 0.081 0.000 1.744 209 C CB -0.998 26.771 27.740 0.048 0.000 1.989 209 C HN 0.542 nan 8.230 nan 0.000 0.491 210 A N 0.541 123.430 122.820 0.115 0.000 1.898 210 A HA -0.112 4.209 4.320 0.001 0.000 0.216 210 A C 2.254 180.002 177.584 0.274 0.000 1.181 210 A CA 1.155 53.259 52.037 0.113 0.000 0.620 210 A CB -0.416 18.547 19.000 -0.062 0.000 0.819 210 A HN 0.478 nan 8.150 nan 0.000 0.442 211 R N -0.642 120.081 120.500 0.371 0.000 2.120 211 R HA -0.014 4.327 4.340 0.001 0.000 0.234 211 R C 1.773 178.343 176.300 0.450 0.000 1.123 211 R CA 1.248 57.580 56.100 0.386 0.000 0.975 211 R CB -0.837 29.628 30.300 0.274 0.000 0.866 211 R HN 0.652 nan 8.270 nan 0.000 0.446 212 I N -0.463 120.331 120.570 0.374 0.000 3.419 212 I HA -0.002 4.169 4.170 0.001 0.000 0.286 212 I C 0.606 176.773 176.117 0.084 0.000 1.268 212 I CA 0.861 62.240 61.300 0.133 0.000 1.414 212 I CB 0.202 38.037 38.000 -0.275 0.000 1.074 212 I HN 0.403 nan 8.210 nan 0.000 0.457 213 G N 1.191 110.063 108.800 0.119 0.000 2.144 213 G HA2 -0.226 3.735 3.960 0.001 0.000 0.218 213 G HA3 -0.226 3.735 3.960 0.001 0.000 0.218 213 G C 0.320 175.258 174.900 0.063 0.000 0.988 213 G CA -0.225 44.929 45.100 0.091 0.000 0.659 213 G HN 0.304 nan 8.290 nan 0.000 0.522 214 I N 1.962 122.564 120.570 0.053 0.000 2.587 214 I HA 0.125 4.296 4.170 0.001 0.000 0.284 214 I C -0.267 175.889 176.117 0.066 0.000 1.134 214 I CA -1.290 60.042 61.300 0.053 0.000 1.410 214 I CB 1.124 39.153 38.000 0.049 0.000 1.392 214 I HN -0.007 nan 8.210 nan 0.000 0.545 215 P HA 0.144 nan 4.420 nan 0.000 0.239 215 P C 0.199 177.560 177.300 0.102 0.000 1.188 215 P CA 0.845 63.998 63.100 0.088 0.000 0.794 215 P CB 0.669 32.437 31.700 0.113 0.000 0.937 216 I N 0.594 121.248 120.570 0.141 0.000 2.466 216 I HA 0.392 4.563 4.170 0.001 0.000 0.289 216 I C -0.290 175.917 176.117 0.150 0.000 1.026 216 I CA -0.923 60.471 61.300 0.158 0.000 1.078 216 I CB 2.415 40.554 38.000 0.232 0.000 1.249 216 I HN -0.309 nan 8.210 nan 0.000 0.429 217 I N 6.901 127.540 120.570 0.114 0.000 2.476 217 I HA 0.410 4.581 4.170 0.001 0.000 0.281 217 I C -0.541 175.621 176.117 0.076 0.000 1.040 217 I CA -0.263 61.087 61.300 0.084 0.000 1.094 217 I CB 1.318 39.337 38.000 0.031 0.000 1.219 217 I HN 0.419 nan 8.210 nan 0.000 0.450 218 M N 4.462 124.122 119.600 0.099 0.000 2.436 218 M HA 0.593 5.074 4.480 0.001 0.000 0.331 218 M C -0.311 175.976 176.300 -0.021 0.000 1.135 218 M CA -0.583 54.772 55.300 0.092 0.000 0.987 218 M CB 2.206 34.922 32.600 0.193 0.000 1.687 218 M HN 0.440 nan 8.290 nan 0.000 0.445 219 S N 0.245 115.906 115.700 -0.065 0.000 2.536 219 S HA 0.423 4.893 4.470 0.001 0.000 0.287 219 S C 0.415 174.950 174.600 -0.108 0.000 1.101 219 S CA -0.746 57.334 58.200 -0.200 0.000 0.950 219 S CB 2.077 65.141 63.200 -0.226 0.000 1.056 219 S HN 0.901 nan 8.310 nan 0.000 0.481 220 R N 1.686 122.093 120.500 -0.154 0.000 2.193 220 R HA -0.019 4.322 4.340 0.001 0.000 0.229 220 R C 1.062 177.358 176.300 -0.006 0.000 1.110 220 R CA 1.778 57.887 56.100 0.015 0.000 0.988 220 R CB -0.165 30.141 30.300 0.010 0.000 0.871 220 R HN 0.672 nan 8.270 nan 0.000 0.458 221 T N -2.152 112.323 114.554 -0.132 0.000 2.541 221 T HA 0.286 4.637 4.350 0.001 0.000 0.222 221 T C -0.764 173.606 174.700 -0.550 0.000 0.819 221 T CA -0.138 61.856 62.100 -0.176 0.000 1.203 221 T CB 0.876 69.714 68.868 -0.051 0.000 1.640 221 T HN 0.258 nan 8.240 nan 0.000 0.507 222 S N 2.185 117.621 115.700 -0.441 0.000 2.654 222 S HA 0.772 5.242 4.470 0.001 0.000 0.283 222 S C -2.734 171.629 174.600 -0.396 0.000 1.180 222 S CA -1.223 56.642 58.200 -0.558 0.000 1.021 222 S CB 1.328 64.421 63.200 -0.178 0.000 1.018 222 S HN 0.637 nan 8.310 nan 0.000 0.532 223 P HA 0.389 nan 4.420 nan 0.000 0.283 223 P C -0.471 176.683 177.300 -0.243 0.000 1.271 223 P CA -0.590 62.296 63.100 -0.356 0.000 0.841 223 P CB 1.377 32.769 31.700 -0.514 0.000 1.122 224 S N -0.784 114.816 115.700 -0.167 0.000 2.758 224 S HA 0.280 4.751 4.470 0.001 0.000 0.292 224 S C 1.549 176.091 174.600 -0.096 0.000 1.131 224 S CA 0.240 58.378 58.200 -0.104 0.000 0.997 224 S CB 0.239 63.402 63.200 -0.061 0.000 1.111 224 S HN 0.523 nan 8.310 nan 0.000 0.552 225 S N 0.426 116.096 115.700 -0.051 0.000 2.355 225 S HA -0.075 4.396 4.470 0.001 0.000 0.222 225 S C 1.864 176.451 174.600 -0.022 0.000 1.031 225 S CA 0.781 58.964 58.200 -0.028 0.000 0.993 225 S CB -1.077 62.120 63.200 -0.005 0.000 0.859 225 S HN 0.630 nan 8.310 nan 0.000 0.453 226 L N 1.494 122.707 121.223 -0.017 0.000 2.046 226 L HA -0.009 4.332 4.340 0.001 0.000 0.208 226 L C 2.828 179.691 176.870 -0.012 0.000 1.077 226 L CA 1.549 56.386 54.840 -0.005 0.000 0.747 226 L CB -1.331 40.729 42.059 0.002 0.000 0.896 226 L HN 0.573 nan 8.230 nan 0.000 0.432 227 G N 0.032 108.810 108.800 -0.037 0.000 2.491 227 G HA2 -0.325 3.635 3.960 0.001 0.000 0.218 227 G HA3 -0.325 3.635 3.960 0.001 0.000 0.218 227 G C 1.486 176.351 174.900 -0.059 0.000 1.180 227 G CA 0.788 45.857 45.100 -0.052 0.000 0.774 227 G HN 0.247 nan 8.290 nan 0.000 0.562 228 L N 1.637 122.814 121.223 -0.076 0.000 1.989 228 L HA 0.033 4.374 4.340 0.001 0.000 0.211 228 L C 3.214 180.076 176.870 -0.013 0.000 1.071 228 L CA 2.171 56.980 54.840 -0.052 0.000 0.749 228 L CB -1.284 40.739 42.059 -0.059 0.000 0.890 228 L HN 0.304 nan 8.230 nan 0.000 0.431 229 A N -0.929 121.890 122.820 -0.001 0.000 1.948 229 A HA -0.233 4.088 4.320 0.001 0.000 0.220 229 A C 2.316 179.908 177.584 0.012 0.000 1.177 229 A CA 2.205 54.251 52.037 0.016 0.000 0.636 229 A CB -0.792 18.223 19.000 0.025 0.000 0.815 229 A HN 0.517 nan 8.150 nan 0.000 0.449 230 L N -1.423 119.802 121.223 0.003 0.000 2.209 230 L HA -0.027 4.314 4.340 0.001 0.000 0.207 230 L C 3.011 179.792 176.870 -0.148 0.000 1.094 230 L CA 0.713 55.548 54.840 -0.007 0.000 0.790 230 L CB -0.387 41.712 42.059 0.065 0.000 0.932 230 L HN 0.403 nan 8.230 nan 0.000 0.447 231 A N 0.318 123.073 122.820 -0.107 0.000 1.902 231 A HA -0.217 4.103 4.320 0.001 0.000 0.217 231 A C 2.309 179.828 177.584 -0.109 0.000 1.181 231 A CA 1.632 53.597 52.037 -0.121 0.000 0.623 231 A CB -0.288 18.679 19.000 -0.054 0.000 0.818 231 A HN 0.288 nan 8.150 nan 0.000 0.443 232 K N -0.649 119.718 120.400 -0.054 0.000 2.002 232 K HA -0.126 4.195 4.320 0.001 0.000 0.209 232 K C 2.335 178.909 176.600 -0.044 0.000 1.048 232 K CA 1.384 57.656 56.287 -0.025 0.000 0.930 232 K CB -0.204 32.302 32.500 0.010 0.000 0.714 232 K HN 0.302 nan 8.250 nan 0.000 0.438 233 R N 0.676 121.149 120.500 -0.045 0.000 2.083 233 R HA -0.102 4.238 4.340 0.001 0.000 0.237 233 R C 2.520 178.745 176.300 -0.126 0.000 1.137 233 R CA 1.924 58.019 56.100 -0.009 0.000 0.951 233 R CB -0.982 29.391 30.300 0.121 0.000 0.851 233 R HN 0.334 nan 8.270 nan 0.000 0.434 234 S N -0.659 114.750 115.700 -0.485 0.000 2.453 234 S HA 0.021 4.492 4.470 0.001 0.000 0.231 234 S C 1.521 175.966 174.600 -0.257 0.000 1.005 234 S CA 0.961 58.734 58.200 -0.712 0.000 0.949 234 S CB 0.027 62.508 63.200 -1.198 0.000 0.774 234 S HN 0.569 nan 8.310 nan 0.000 0.510 235 G N 0.753 109.456 108.800 -0.162 0.000 2.141 235 G HA2 -0.057 3.904 3.960 0.001 0.000 0.242 235 G HA3 -0.057 3.904 3.960 0.001 0.000 0.242 235 G C 0.191 175.059 174.900 -0.054 0.000 0.982 235 G CA 0.015 45.073 45.100 -0.070 0.000 0.662 235 G HN 1.282 nan 8.290 nan 0.000 0.527 236 A N 0.184 122.951 122.820 -0.088 0.000 2.371 236 A HA 0.677 4.998 4.320 0.001 0.000 0.257 236 A C 0.853 178.438 177.584 0.002 0.000 1.089 236 A CA 0.890 52.903 52.037 -0.041 0.000 0.794 236 A CB 0.349 19.309 19.000 -0.067 0.000 1.029 236 A HN 0.824 nan 8.150 nan 0.000 0.488 237 T N 2.356 116.932 114.554 0.037 0.000 2.799 237 T HA 0.337 4.687 4.350 0.001 0.000 0.296 237 T C -0.320 174.422 174.700 0.070 0.000 0.947 237 T CA 0.505 62.643 62.100 0.064 0.000 1.141 237 T CB -0.164 68.754 68.868 0.083 0.000 0.891 237 T HN 0.434 nan 8.240 nan 0.000 0.533 238 L N 5.945 127.219 121.223 0.085 0.000 2.319 238 L HA 0.563 4.903 4.340 0.001 0.000 0.281 238 L C -0.902 176.055 176.870 0.146 0.000 1.005 238 L CA -0.435 54.454 54.840 0.082 0.000 0.828 238 L CB 1.357 43.445 42.059 0.048 0.000 1.227 238 L HN 0.412 nan 8.230 nan 0.000 0.415 239 V N 4.829 124.812 119.914 0.113 0.000 2.409 239 V HA 0.862 4.982 4.120 0.001 0.000 0.291 239 V C 0.201 176.342 176.094 0.078 0.000 1.020 239 V CA -0.425 61.960 62.300 0.142 0.000 0.848 239 V CB 1.118 33.019 31.823 0.129 0.000 0.990 239 V HN 0.882 nan 8.190 nan 0.000 0.430 240 A N 3.114 126.009 122.820 0.125 0.000 2.322 240 A HA 0.822 5.143 4.320 0.001 0.000 0.327 240 A C -0.435 177.155 177.584 0.010 0.000 1.134 240 A CA -0.609 51.359 52.037 -0.115 0.000 0.831 240 A CB 0.361 19.207 19.000 -0.256 0.000 1.288 240 A HN 1.100 nan 8.150 nan 0.000 0.472 241 Y N -0.297 120.065 120.300 0.104 0.000 3.491 241 Y HA -0.209 4.341 4.550 0.000 0.000 0.215 241 Y C 0.783 176.736 175.900 0.089 0.000 1.219 241 Y CA 0.383 58.539 58.100 0.093 0.000 1.485 241 Y CB -2.715 35.809 38.460 0.107 0.000 1.450 241 Y HN 0.447 nan 8.280 nan 0.000 0.603 242 S N 2.046 117.845 115.700 0.165 0.000 2.516 242 S HA 0.443 4.914 4.470 0.001 0.000 0.282 242 S C 0.666 175.320 174.600 0.090 0.000 1.286 242 S CA -0.712 57.563 58.200 0.124 0.000 1.066 242 S CB 0.808 64.086 63.200 0.131 0.000 0.884 242 S HN 0.220 nan 8.310 nan 0.000 0.491 243 R N 2.784 123.305 120.500 0.037 0.000 2.854 243 R HA 0.360 4.700 4.340 0.001 0.000 0.271 243 R C -2.260 173.990 176.300 -0.085 0.000 0.994 243 R CA -2.516 53.582 56.100 -0.003 0.000 0.945 243 R CB -0.185 30.137 30.300 0.037 0.000 1.194 243 R HN 0.221 nan 8.270 nan 0.000 0.476 244 P HA -0.148 nan 4.420 nan 0.000 0.217 244 P C -0.234 176.958 177.300 -0.180 0.000 1.148 244 P CA 1.550 64.551 63.100 -0.165 0.000 0.834 244 P CB 0.359 31.996 31.700 -0.106 0.000 0.783 245 E N -2.105 118.060 120.200 -0.060 0.000 3.191 245 E HA 0.230 4.580 4.350 0.001 0.000 0.192 245 E C 0.053 176.789 176.600 0.227 0.000 0.972 245 E CA -0.281 56.162 56.400 0.070 0.000 1.266 245 E CB 0.800 30.572 29.700 0.120 0.000 1.076 245 E HN -0.015 nan 8.360 nan 0.000 0.462 246 R N 1.909 122.498 120.500 0.148 0.000 2.560 246 R HA 0.377 4.718 4.340 0.001 0.000 0.267 246 R C -1.813 174.579 176.300 0.155 0.000 1.150 246 R CA -0.436 55.778 56.100 0.189 0.000 0.997 246 R CB 0.935 31.306 30.300 0.119 0.000 1.250 246 R HN 0.237 nan 8.270 nan 0.000 0.433 247 I N 0.379 121.069 120.570 0.201 0.000 2.769 247 I HA 0.559 4.729 4.170 0.001 0.000 0.298 247 I C -1.326 174.895 176.117 0.174 0.000 1.128 247 I CA -1.115 60.289 61.300 0.175 0.000 1.031 247 I CB 2.688 40.779 38.000 0.153 0.000 1.235 247 I HN 0.406 nan 8.210 nan 0.000 0.423 248 N N 3.592 122.417 118.700 0.208 0.000 2.501 248 N HA 0.498 5.239 4.740 0.001 0.000 0.245 248 N C -1.127 174.494 175.510 0.184 0.000 0.974 248 N CA -0.372 52.788 53.050 0.184 0.000 0.941 248 N CB 1.921 40.623 38.487 0.358 0.000 1.122 248 N HN 0.467 nan 8.380 nan 0.000 0.507 249 V N 3.710 123.664 119.914 0.067 0.000 2.364 249 V HA 0.234 4.354 4.120 0.001 0.000 0.272 249 V C 0.391 176.488 176.094 0.004 0.000 1.036 249 V CA -0.189 62.169 62.300 0.097 0.000 0.880 249 V CB 0.347 32.216 31.823 0.076 0.000 0.991 249 V HN 0.694 nan 8.190 nan 0.000 0.460 250 F N 2.841 122.815 119.950 0.040 0.000 2.746 250 F HA 0.293 4.821 4.527 0.002 0.000 0.297 250 F C 1.052 176.865 175.800 0.020 0.000 1.113 250 F CA 0.191 58.210 58.000 0.032 0.000 1.367 250 F CB 0.443 39.456 39.000 0.022 0.000 1.111 250 F HN 0.581 nan 8.300 nan 0.000 0.590 251 N N -1.094 117.705 118.700 0.165 0.000 2.636 251 N HA 0.449 5.190 4.740 0.001 0.000 0.261 251 N C -0.694 174.857 175.510 0.068 0.000 1.195 251 N CA 0.100 53.207 53.050 0.095 0.000 0.902 251 N CB 1.506 40.043 38.487 0.083 0.000 1.627 251 N HN 0.031 nan 8.380 nan 0.000 0.491 252 A N 2.121 124.968 122.820 0.044 0.000 2.312 252 A HA -0.120 4.201 4.320 0.001 0.000 0.286 252 A C -1.582 176.028 177.584 0.043 0.000 1.425 252 A CA 0.660 52.718 52.037 0.036 0.000 0.748 252 A CB -1.156 17.862 19.000 0.031 0.000 1.126 252 A HN 0.675 nan 8.150 nan 0.000 0.368 253 P HA -0.141 nan 4.420 nan 0.000 0.230 253 P C 1.282 178.604 177.300 0.037 0.000 1.158 253 P CA 1.150 64.276 63.100 0.043 0.000 0.769 253 P CB 0.064 31.780 31.700 0.028 0.000 0.807 254 E N 1.076 121.292 120.200 0.026 0.000 2.333 254 E HA -0.177 4.174 4.350 0.001 0.000 0.198 254 E C 1.526 178.137 176.600 0.019 0.000 1.007 254 E CA 0.836 57.247 56.400 0.018 0.000 0.845 254 E CB -0.753 28.954 29.700 0.012 0.000 0.766 254 E HN 0.326 nan 8.360 nan 0.000 0.507 255 R N 0.322 120.840 120.500 0.030 0.000 2.313 255 R HA 0.196 4.536 4.340 0.001 0.000 0.199 255 R C 0.296 176.613 176.300 0.030 0.000 0.958 255 R CA 0.099 56.213 56.100 0.024 0.000 1.047 255 R CB 0.310 30.637 30.300 0.045 0.000 0.955 255 R HN 0.130 nan 8.270 nan 0.000 0.481 256 I N 2.278 122.881 120.570 0.056 0.000 2.321 256 I HA 0.217 4.388 4.170 0.001 0.000 0.291 256 I C 0.422 176.585 176.117 0.077 0.000 0.998 256 I CA -0.448 60.905 61.300 0.089 0.000 1.227 256 I CB 1.104 39.192 38.000 0.147 0.000 1.368 256 I HN -0.045 nan 8.210 nan 0.000 0.466 257 L N 0.000 121.267 121.223 0.073 0.000 2.949 257 L HA 0.000 4.341 4.340 0.001 0.000 0.249 257 L CA 0.000 54.870 54.840 0.050 0.000 0.813 257 L CB 0.000 42.071 42.059 0.019 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502