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 1jds_1_F DATA FIRST_RESID 3 DATA SEQUENCE PVHILAKKGE VAERVLVVGD PGRARLLSTL LQNPKLTNEN RGFLVYTGKY DATA SEQUENCE NGETVSIATH GIGGPSIAIV LEELAMLGAN VFIRYGTTGA LVPYINLGEY DATA SEQUENCE IIVTGASYNQ GGLFYQYLRD NACVASTPDF ELTNKLVTSF SKRNLKYYVG DATA SEQUENCE NVFSSDAFYA EDEEFVKKWS SRGNIAVEME CATLFTLSKV KGWKSATVLV DATA SEQUENCE VSDNLAKXXX XITKEELEKS VMDGAKAVLD TLTS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.310 177.300 0.017 0.000 1.155 3 P CA 0.000 63.123 63.100 0.038 0.000 0.800 3 P CB 0.000 31.720 31.700 0.033 0.000 0.726 4 V N -2.446 117.474 119.914 0.010 0.000 3.605 4 V HA 0.197 4.317 4.120 -0.000 0.000 0.284 4 V C 0.814 176.756 176.094 -0.253 0.000 1.386 4 V CA 1.012 63.237 62.300 -0.126 0.000 1.053 4 V CB -0.482 31.222 31.823 -0.198 0.000 0.857 4 V HN 0.605 nan 8.190 nan 0.000 0.436 5 H N 0.557 119.637 119.070 0.017 0.000 2.430 5 H HA 0.501 5.057 4.556 -0.000 0.000 0.297 5 H C 0.723 176.088 175.328 0.061 0.000 1.016 5 H CA 0.438 56.519 56.048 0.054 0.000 1.294 5 H CB 0.480 30.258 29.762 0.027 0.000 1.465 5 H HN 0.300 nan 8.280 nan 0.000 0.547 6 I N 2.879 123.523 120.570 0.123 0.000 2.291 6 I HA 0.114 4.284 4.170 -0.000 0.000 0.290 6 I C -0.642 175.497 176.117 0.037 0.000 1.050 6 I CA -0.081 61.257 61.300 0.063 0.000 1.245 6 I CB 0.953 38.949 38.000 -0.007 0.000 1.405 6 I HN 0.104 nan 8.210 nan 0.000 0.478 7 L N 7.186 128.430 121.223 0.034 0.000 2.449 7 L HA 0.525 4.865 4.340 -0.000 0.000 0.255 7 L C 0.481 177.353 176.870 0.003 0.000 1.167 7 L CA -0.256 54.592 54.840 0.013 0.000 1.090 7 L CB 0.100 42.164 42.059 0.008 0.000 1.385 7 L HN 0.589 nan 8.230 nan 0.000 0.411 8 A N 2.334 125.154 122.820 0.000 0.000 2.312 8 A HA 0.602 4.922 4.320 -0.000 0.000 0.326 8 A C -0.038 177.543 177.584 -0.005 0.000 1.172 8 A CA -0.710 51.323 52.037 -0.007 0.000 0.821 8 A CB 0.893 19.887 19.000 -0.010 0.000 1.166 8 A HN 0.504 nan 8.150 nan 0.000 0.493 9 K N 1.421 121.818 120.400 -0.006 0.000 2.295 9 K HA 0.108 4.428 4.320 -0.000 0.000 0.270 9 K C 0.121 176.719 176.600 -0.003 0.000 1.011 9 K CA -0.319 55.966 56.287 -0.003 0.000 0.953 9 K CB 0.644 33.142 32.500 -0.003 0.000 0.956 9 K HN 0.707 nan 8.250 nan 0.000 0.477 10 K N 0.983 121.382 120.400 -0.001 0.000 2.477 10 K HA -0.187 4.133 4.320 -0.000 0.000 0.275 10 K C 0.683 177.282 176.600 -0.002 0.000 1.054 10 K CA 1.275 57.562 56.287 -0.000 0.000 1.135 10 K CB -0.351 32.149 32.500 0.001 0.000 0.854 10 K HN 0.846 nan 8.250 nan 0.000 0.484 11 G N 3.434 112.232 108.800 -0.003 0.000 2.159 11 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 11 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 11 G C 0.439 175.335 174.900 -0.006 0.000 0.977 11 G CA 0.475 45.572 45.100 -0.005 0.000 0.652 11 G HN 0.812 nan 8.290 nan 0.000 0.531 12 E N -0.652 119.544 120.200 -0.006 0.000 2.502 12 E HA 0.230 4.580 4.350 -0.000 0.000 0.194 12 E C 0.412 177.008 176.600 -0.006 0.000 1.062 12 E CA 0.348 56.745 56.400 -0.004 0.000 0.867 12 E CB 0.484 30.180 29.700 -0.006 0.000 0.888 12 E HN 0.374 nan 8.360 nan 0.000 0.510 13 V N 1.444 121.351 119.914 -0.013 0.000 2.448 13 V HA 0.401 4.521 4.120 -0.000 0.000 0.295 13 V C 0.180 176.253 176.094 -0.035 0.000 1.025 13 V CA -0.779 61.509 62.300 -0.020 0.000 0.859 13 V CB 1.434 33.243 31.823 -0.023 0.000 0.988 13 V HN 0.093 nan 8.190 nan 0.000 0.431 14 A N 3.280 126.076 122.820 -0.040 0.000 2.313 14 A HA 0.396 4.716 4.320 -0.000 0.000 0.261 14 A C 1.043 178.561 177.584 -0.109 0.000 1.090 14 A CA -0.139 51.864 52.037 -0.058 0.000 0.807 14 A CB 0.231 19.204 19.000 -0.044 0.000 1.055 14 A HN 0.927 nan 8.150 nan 0.000 0.492 15 E N -0.161 119.971 120.200 -0.114 0.000 2.106 15 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 15 E C -0.013 176.434 176.600 -0.256 0.000 0.984 15 E CA 0.835 57.135 56.400 -0.166 0.000 0.806 15 E CB 0.051 29.683 29.700 -0.113 0.000 0.750 15 E HN 0.489 nan 8.360 nan 0.000 0.458 16 R N 0.471 120.856 120.500 -0.192 0.000 2.294 16 R HA 0.325 4.665 4.340 -0.000 0.000 0.319 16 R C -1.098 175.096 176.300 -0.176 0.000 0.984 16 R CA -0.232 55.744 56.100 -0.205 0.000 0.861 16 R CB 1.672 31.899 30.300 -0.121 0.000 1.104 16 R HN -0.164 nan 8.270 nan 0.000 0.451 17 V N 4.166 123.953 119.914 -0.212 0.000 2.709 17 V HA 0.396 4.516 4.120 -0.000 0.000 0.308 17 V C -0.649 175.467 176.094 0.037 0.000 1.062 17 V CA -0.960 61.300 62.300 -0.066 0.000 0.901 17 V CB 2.152 33.968 31.823 -0.011 0.000 1.003 17 V HN 0.611 nan 8.190 nan 0.000 0.425 18 L N 6.071 127.327 121.223 0.056 0.000 2.264 18 L HA 0.743 5.083 4.340 -0.000 0.000 0.289 18 L C -0.402 176.560 176.870 0.153 0.000 1.044 18 L CA -0.508 54.385 54.840 0.088 0.000 0.807 18 L CB 1.380 43.457 42.059 0.030 0.000 1.192 18 L HN 0.690 nan 8.230 nan 0.000 0.425 19 V N 4.329 124.370 119.914 0.210 0.000 2.513 19 V HA 0.798 4.918 4.120 -0.000 0.000 0.299 19 V C -0.337 175.908 176.094 0.251 0.000 1.035 19 V CA -0.502 61.946 62.300 0.246 0.000 0.889 19 V CB 1.493 33.494 31.823 0.296 0.000 0.988 19 V HN 0.586 nan 8.190 nan 0.000 0.440 20 V N 1.474 121.446 119.914 0.097 0.000 2.962 20 V HA 0.904 5.023 4.120 -0.000 0.000 0.313 20 V C 0.915 176.663 176.094 -0.576 0.000 1.099 20 V CA 0.232 62.478 62.300 -0.090 0.000 0.971 20 V CB 1.453 33.274 31.823 -0.003 0.000 1.028 20 V HN 1.030 nan 8.190 nan 0.000 0.430 21 G N 0.717 109.125 108.800 -0.654 0.000 2.430 21 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.216 21 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.216 21 G C 0.331 175.065 174.900 -0.276 0.000 1.146 21 G CA 0.818 45.506 45.100 -0.687 0.000 0.793 21 G HN 0.828 nan 8.290 nan 0.000 0.537 22 D N 0.525 120.819 120.400 -0.176 0.000 2.313 22 D HA 0.241 4.881 4.640 -0.000 0.000 0.239 22 D C -1.017 175.251 176.300 -0.054 0.000 1.142 22 D CA -2.560 51.380 54.000 -0.100 0.000 0.847 22 D CB 2.048 42.800 40.800 -0.081 0.000 1.082 22 D HN 0.019 nan 8.370 nan 0.000 0.480 23 P HA -0.080 nan 4.420 nan 0.000 0.221 23 P C 1.254 178.580 177.300 0.043 0.000 1.145 23 P CA 0.700 63.809 63.100 0.014 0.000 0.795 23 P CB 0.255 31.946 31.700 -0.016 0.000 0.775 24 G N 0.300 109.105 108.800 0.008 0.000 2.422 24 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 24 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 24 G C 1.880 176.788 174.900 0.012 0.000 1.140 24 G CA 0.242 45.349 45.100 0.012 0.000 0.775 24 G HN 0.258 nan 8.290 nan 0.000 0.545 25 R N 0.306 120.810 120.500 0.006 0.000 2.119 25 R HA 0.168 4.508 4.340 -0.000 0.000 0.222 25 R C 2.810 179.131 176.300 0.035 0.000 1.088 25 R CA 1.122 57.229 56.100 0.011 0.000 0.984 25 R CB -0.240 30.056 30.300 -0.006 0.000 0.884 25 R HN 0.261 nan 8.270 nan 0.000 0.447 26 A N 1.192 124.052 122.820 0.068 0.000 1.877 26 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 26 A C 2.174 179.779 177.584 0.035 0.000 1.186 26 A CA 1.495 53.611 52.037 0.131 0.000 0.620 26 A CB -0.553 18.589 19.000 0.237 0.000 0.822 26 A HN 0.365 nan 8.150 nan 0.000 0.443 27 R N -0.875 119.652 120.500 0.045 0.000 2.073 27 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 27 R C 2.091 178.257 176.300 -0.222 0.000 1.134 27 R CA 1.700 57.684 56.100 -0.193 0.000 0.952 27 R CB -0.446 29.869 30.300 0.024 0.000 0.850 27 R HN 0.436 nan 8.270 nan 0.000 0.433 28 L N 1.001 122.172 121.223 -0.087 0.000 2.012 28 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 28 L C 1.897 178.728 176.870 -0.066 0.000 1.073 28 L CA 1.732 56.536 54.840 -0.061 0.000 0.748 28 L CB -0.296 41.754 42.059 -0.015 0.000 0.891 28 L HN 0.253 nan 8.230 nan 0.000 0.431 29 L N -0.659 120.535 121.223 -0.049 0.000 2.313 29 L HA -0.070 4.269 4.340 -0.000 0.000 0.214 29 L C 2.522 179.343 176.870 -0.081 0.000 1.119 29 L CA 0.954 55.777 54.840 -0.028 0.000 0.809 29 L CB -0.769 41.307 42.059 0.028 0.000 0.933 29 L HN 0.494 nan 8.230 nan 0.000 0.449 30 S N -0.948 114.632 115.700 -0.200 0.000 2.469 30 S HA -0.162 4.308 4.470 -0.000 0.000 0.238 30 S C 1.925 176.426 174.600 -0.165 0.000 0.998 30 S CA 1.329 59.367 58.200 -0.270 0.000 0.957 30 S CB -0.816 61.909 63.200 -0.792 0.000 0.764 30 S HN 0.578 nan 8.310 nan 0.000 0.514 31 T N -0.424 114.053 114.554 -0.129 0.000 3.118 31 T HA 0.256 4.606 4.350 -0.000 0.000 0.260 31 T C 1.420 176.110 174.700 -0.016 0.000 1.139 31 T CA 0.268 62.327 62.100 -0.069 0.000 1.085 31 T CB -0.536 68.297 68.868 -0.057 0.000 0.934 31 T HN 0.436 nan 8.240 nan 0.000 0.518 32 L N -0.051 121.177 121.223 0.007 0.000 2.558 32 L HA 0.398 4.738 4.340 -0.000 0.000 0.225 32 L C 0.779 177.731 176.870 0.137 0.000 1.128 32 L CA 0.046 54.931 54.840 0.075 0.000 0.868 32 L CB -0.131 41.981 42.059 0.089 0.000 1.006 32 L HN 0.272 nan 8.230 nan 0.000 0.454 33 L N -0.749 120.525 121.223 0.085 0.000 2.400 33 L HA 0.300 4.640 4.340 -0.000 0.000 0.264 33 L C -0.064 176.835 176.870 0.049 0.000 1.061 33 L CA -0.638 54.265 54.840 0.105 0.000 0.799 33 L CB 0.726 42.833 42.059 0.080 0.000 1.240 33 L HN 0.002 nan 8.230 nan 0.000 0.461 34 Q N 1.135 120.960 119.800 0.042 0.000 2.278 34 Q HA 0.238 4.578 4.340 -0.000 0.000 0.257 34 Q C -0.712 175.302 176.000 0.023 0.000 0.928 34 Q CA -0.573 55.239 55.803 0.015 0.000 0.932 34 Q CB 0.925 29.662 28.738 -0.002 0.000 1.221 34 Q HN 0.441 nan 8.270 nan 0.000 0.434 35 N N 0.957 119.667 118.700 0.018 0.000 2.714 35 N HA -0.124 4.616 4.740 -0.000 0.000 0.253 35 N C -2.648 172.887 175.510 0.042 0.000 1.024 35 N CA 0.299 53.364 53.050 0.024 0.000 0.726 35 N CB -1.247 37.252 38.487 0.020 0.000 0.908 35 N HN 0.445 nan 8.380 nan 0.000 0.542 36 P HA 0.076 nan 4.420 nan 0.000 0.268 36 P C 0.076 177.452 177.300 0.127 0.000 1.204 36 P CA 0.361 63.511 63.100 0.083 0.000 0.768 36 P CB 0.560 32.279 31.700 0.032 0.000 0.842 37 K N 2.346 122.843 120.400 0.162 0.000 2.378 37 K HA 0.526 4.846 4.320 -0.000 0.000 0.252 37 K C -1.051 175.639 176.600 0.150 0.000 0.931 37 K CA -1.219 55.152 56.287 0.140 0.000 0.794 37 K CB 1.301 33.843 32.500 0.071 0.000 1.181 37 K HN 0.123 nan 8.250 nan 0.000 0.425 38 L N 3.973 125.249 121.223 0.088 0.000 2.433 38 L HA 0.110 4.450 4.340 -0.000 0.000 0.284 38 L C 0.706 177.503 176.870 -0.122 0.000 1.120 38 L CA 0.643 55.392 54.840 -0.152 0.000 0.879 38 L CB 0.394 42.379 42.059 -0.123 0.000 1.232 38 L HN 0.948 nan 8.230 nan 0.000 0.454 39 T N 0.840 115.310 114.554 -0.139 0.000 3.081 39 T HA 0.210 4.560 4.350 -0.000 0.000 0.255 39 T C 0.623 175.276 174.700 -0.078 0.000 1.113 39 T CA 0.253 62.308 62.100 -0.075 0.000 1.082 39 T CB -0.369 68.474 68.868 -0.041 0.000 0.939 39 T HN 0.566 nan 8.240 nan 0.000 0.506 40 N N 0.574 119.200 118.700 -0.123 0.000 2.555 40 N HA 0.231 4.971 4.740 -0.000 0.000 0.265 40 N C -0.518 174.935 175.510 -0.094 0.000 1.135 40 N CA -0.584 52.422 53.050 -0.073 0.000 0.925 40 N CB 1.529 40.002 38.487 -0.024 0.000 1.662 40 N HN 0.268 nan 8.380 nan 0.000 0.489 41 E N 0.618 120.791 120.200 -0.044 0.000 2.712 41 E HA 0.145 4.495 4.350 -0.000 0.000 0.221 41 E C -0.627 175.971 176.600 -0.003 0.000 0.943 41 E CA -0.469 55.907 56.400 -0.041 0.000 1.259 41 E CB -0.087 29.581 29.700 -0.054 0.000 1.167 41 E HN 0.423 nan 8.360 nan 0.000 0.569 42 N N 2.138 120.857 118.700 0.031 0.000 2.454 42 N HA -0.007 4.732 4.740 -0.000 0.000 0.254 42 N C -0.015 175.547 175.510 0.086 0.000 1.228 42 N CA 0.472 53.552 53.050 0.051 0.000 0.900 42 N CB 0.318 38.844 38.487 0.066 0.000 1.089 42 N HN 0.208 nan 8.380 nan 0.000 0.449 43 R N 1.942 122.460 120.500 0.029 0.000 3.847 43 R HA -0.242 4.098 4.340 -0.000 0.000 0.304 43 R C 0.931 177.053 176.300 -0.297 0.000 1.203 43 R CA 0.812 56.884 56.100 -0.047 0.000 0.835 43 R CB -2.027 28.354 30.300 0.136 0.000 1.253 43 R HN 1.014 nan 8.270 nan 0.000 0.516 44 G N -0.930 107.751 108.800 -0.199 0.000 2.179 44 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.260 44 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.260 44 G C 0.175 174.917 174.900 -0.263 0.000 0.977 44 G CA 0.318 45.266 45.100 -0.253 0.000 0.641 44 G HN 0.362 nan 8.290 nan 0.000 0.533 45 F N 2.126 122.066 119.950 -0.016 0.000 2.652 45 F HA 0.433 4.960 4.527 -0.000 0.000 0.352 45 F C 1.405 177.175 175.800 -0.049 0.000 1.259 45 F CA -0.634 57.353 58.000 -0.022 0.000 1.249 45 F CB 0.108 39.105 39.000 -0.004 0.000 1.628 45 F HN 0.001 nan 8.300 nan 0.000 0.654 46 L N 2.748 124.008 121.223 0.063 0.000 2.513 46 L HA 0.143 4.482 4.340 -0.000 0.000 0.272 46 L C -0.073 176.752 176.870 -0.075 0.000 1.187 46 L CA -0.190 54.612 54.840 -0.062 0.000 0.895 46 L CB 0.063 42.105 42.059 -0.029 0.000 1.147 46 L HN 0.116 nan 8.230 nan 0.000 0.483 47 V N 4.100 123.874 119.914 -0.234 0.000 2.531 47 V HA 0.433 4.553 4.120 -0.000 0.000 0.301 47 V C -0.806 175.093 176.094 -0.326 0.000 1.034 47 V CA -0.621 61.593 62.300 -0.143 0.000 0.865 47 V CB 1.774 33.565 31.823 -0.053 0.000 0.995 47 V HN 0.410 nan 8.190 nan 0.000 0.424 48 Y N 1.454 121.773 120.300 0.032 0.000 2.485 48 Y HA 0.734 5.284 4.550 -0.000 0.000 0.345 48 Y C 0.474 176.385 175.900 0.019 0.000 0.998 48 Y CA -0.683 57.431 58.100 0.024 0.000 1.059 48 Y CB 2.607 41.082 38.460 0.025 0.000 1.234 48 Y HN 0.530 nan 8.280 nan 0.000 0.461 49 T N 1.516 116.171 114.554 0.168 0.000 2.881 49 T HA 0.776 5.125 4.350 -0.000 0.000 0.290 49 T C -0.179 174.577 174.700 0.093 0.000 1.000 49 T CA -0.744 61.414 62.100 0.097 0.000 0.978 49 T CB 1.662 70.560 68.868 0.051 0.000 0.997 49 T HN 0.995 nan 8.240 nan 0.000 0.443 50 G N 1.770 110.614 108.800 0.074 0.000 2.570 50 G HA2 0.618 4.578 3.960 -0.000 0.000 0.310 50 G HA3 0.618 4.578 3.960 -0.000 0.000 0.310 50 G C -1.916 173.020 174.900 0.060 0.000 1.266 50 G CA -0.786 44.352 45.100 0.064 0.000 0.825 50 G HN 0.561 nan 8.290 nan 0.000 0.483 51 K N -0.597 119.839 120.400 0.061 0.000 2.259 51 K HA 0.563 4.883 4.320 -0.000 0.000 0.249 51 K C -2.004 174.665 176.600 0.115 0.000 0.942 51 K CA -0.714 55.614 56.287 0.067 0.000 0.816 51 K CB 2.660 35.176 32.500 0.028 0.000 1.155 51 K HN 0.489 nan 8.250 nan 0.000 0.428 52 Y N 2.258 122.544 120.300 -0.023 0.000 2.354 52 Y HA 0.150 4.700 4.550 -0.000 0.000 0.330 52 Y C -0.528 175.353 175.900 -0.033 0.000 1.011 52 Y CA -0.673 57.408 58.100 -0.031 0.000 1.099 52 Y CB 1.054 39.492 38.460 -0.037 0.000 1.179 52 Y HN 0.727 nan 8.280 nan 0.000 0.442 53 N N 4.175 122.648 118.700 -0.378 0.000 2.727 53 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 53 N C 0.918 176.377 175.510 -0.085 0.000 1.048 53 N CA 1.717 54.627 53.050 -0.234 0.000 0.714 53 N CB -1.117 37.267 38.487 -0.172 0.000 0.959 53 N HN 1.386 nan 8.380 nan 0.000 0.544 54 G N -1.367 107.392 108.800 -0.068 0.000 2.166 54 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.260 54 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.260 54 G C -0.085 174.812 174.900 -0.005 0.000 0.986 54 G CA 0.962 46.043 45.100 -0.032 0.000 0.683 54 G HN 0.582 nan 8.290 nan 0.000 0.527 55 E N 0.213 120.424 120.200 0.020 0.000 2.212 55 E HA 0.652 5.002 4.350 -0.000 0.000 0.268 55 E C 0.186 176.811 176.600 0.042 0.000 0.902 55 E CA -0.309 56.109 56.400 0.030 0.000 0.779 55 E CB 1.029 30.754 29.700 0.042 0.000 1.172 55 E HN 0.073 nan 8.360 nan 0.000 0.409 56 T N 2.500 117.067 114.554 0.021 0.000 2.851 56 T HA 0.499 4.849 4.350 -0.000 0.000 0.298 56 T C -0.377 174.329 174.700 0.011 0.000 0.977 56 T CA -0.327 61.784 62.100 0.019 0.000 1.126 56 T CB 0.253 69.124 68.868 0.006 0.000 0.916 56 T HN 0.370 nan 8.240 nan 0.000 0.529 57 V N 0.298 120.223 119.914 0.019 0.000 3.188 57 V HA 0.906 5.026 4.120 -0.000 0.000 0.305 57 V C -0.643 175.459 176.094 0.013 0.000 1.232 57 V CA -0.923 61.376 62.300 -0.002 0.000 1.043 57 V CB 2.306 34.122 31.823 -0.011 0.000 1.068 57 V HN 0.736 nan 8.190 nan 0.000 0.439 58 S N 1.282 116.985 115.700 0.004 0.000 2.599 58 S HA 0.841 5.311 4.470 -0.000 0.000 0.294 58 S C -0.786 173.848 174.600 0.057 0.000 1.094 58 S CA -0.621 57.602 58.200 0.039 0.000 0.931 58 S CB 1.584 64.797 63.200 0.022 0.000 1.093 58 S HN 0.748 nan 8.310 nan 0.000 0.488 59 I N 1.939 122.575 120.570 0.111 0.000 2.439 59 I HA 0.628 4.798 4.170 -0.000 0.000 0.285 59 I C -0.331 175.882 176.117 0.161 0.000 1.021 59 I CA -0.538 60.841 61.300 0.133 0.000 1.091 59 I CB 1.554 39.641 38.000 0.144 0.000 1.242 59 I HN 0.669 nan 8.210 nan 0.000 0.439 60 A N 4.085 126.987 122.820 0.137 0.000 2.401 60 A HA 0.820 5.140 4.320 -0.000 0.000 0.310 60 A C -0.389 177.266 177.584 0.119 0.000 1.075 60 A CA -0.532 51.578 52.037 0.121 0.000 0.746 60 A CB 1.513 20.572 19.000 0.097 0.000 1.277 60 A HN 0.565 nan 8.150 nan 0.000 0.425 61 T N 1.424 116.054 114.554 0.126 0.000 2.806 61 T HA 0.427 4.777 4.350 -0.000 0.000 0.290 61 T C 0.543 175.372 174.700 0.216 0.000 0.966 61 T CA 0.277 62.445 62.100 0.112 0.000 1.060 61 T CB 0.422 69.379 68.868 0.148 0.000 0.927 61 T HN 0.834 nan 8.240 nan 0.000 0.485 62 H N 0.257 119.425 119.070 0.165 0.000 2.893 62 H HA 0.561 5.117 4.556 -0.000 0.000 0.270 62 H C 1.057 176.531 175.328 0.244 0.000 1.095 62 H CA -0.218 55.891 56.048 0.101 0.000 1.186 62 H CB -0.194 29.542 29.762 -0.043 0.000 1.562 62 H HN 0.938 nan 8.280 nan 0.000 0.536 63 G N 0.858 109.808 108.800 0.249 0.000 2.598 63 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 63 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 63 G C -0.523 174.478 174.900 0.169 0.000 1.302 63 G CA -0.071 45.147 45.100 0.196 0.000 0.903 63 G HN 0.400 nan 8.290 nan 0.000 0.575 64 I N 1.645 122.284 120.570 0.115 0.000 2.433 64 I HA 0.626 4.796 4.170 -0.000 0.000 0.292 64 I C 0.747 176.900 176.117 0.060 0.000 1.001 64 I CA 0.188 61.533 61.300 0.075 0.000 1.119 64 I CB 1.306 39.304 38.000 -0.004 0.000 1.289 64 I HN 2.168 nan 8.210 nan 0.000 0.438 65 G N 3.434 112.254 108.800 0.033 0.000 2.675 65 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.686 65 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.686 65 G C 0.513 175.382 174.900 -0.052 0.000 1.215 65 G CA -0.420 44.675 45.100 -0.009 0.000 0.777 65 G HN 0.982 nan 8.290 nan 0.000 0.638 66 G N 0.642 109.393 108.800 -0.082 0.000 2.446 66 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 66 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 66 G C 0.149 174.970 174.900 -0.131 0.000 1.168 66 G CA 2.098 47.112 45.100 -0.144 0.000 0.771 66 G HN 0.701 nan 8.290 nan 0.000 0.551 67 P HA -0.077 nan 4.420 nan 0.000 0.216 67 P C 2.258 179.514 177.300 -0.074 0.000 1.150 67 P CA 1.753 64.815 63.100 -0.064 0.000 0.837 67 P CB -0.030 31.652 31.700 -0.030 0.000 0.786 68 S N -1.141 114.533 115.700 -0.043 0.000 2.357 68 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 68 S C 1.854 176.389 174.600 -0.109 0.000 1.031 68 S CA 0.655 58.843 58.200 -0.021 0.000 0.982 68 S CB -0.942 62.328 63.200 0.116 0.000 0.853 68 S HN -0.006 nan 8.310 nan 0.000 0.458 69 I N 1.084 121.580 120.570 -0.124 0.000 2.493 69 I HA -0.073 4.097 4.170 -0.000 0.000 0.254 69 I C 2.299 178.262 176.117 -0.258 0.000 1.160 69 I CA 1.085 62.243 61.300 -0.237 0.000 1.445 69 I CB -0.411 37.336 38.000 -0.422 0.000 1.086 69 I HN 0.411 nan 8.210 nan 0.000 0.433 70 A N 1.039 123.738 122.820 -0.201 0.000 1.898 70 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 70 A C 2.211 179.722 177.584 -0.122 0.000 1.181 70 A CA 1.530 53.480 52.037 -0.146 0.000 0.620 70 A CB -0.763 18.195 19.000 -0.070 0.000 0.819 70 A HN 0.483 nan 8.150 nan 0.000 0.442 71 I N -0.453 120.013 120.570 -0.173 0.000 2.179 71 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 71 I C 2.365 178.312 176.117 -0.284 0.000 1.088 71 I CA 1.184 62.345 61.300 -0.231 0.000 1.357 71 I CB -0.263 37.503 38.000 -0.390 0.000 1.051 71 I HN 0.157 nan 8.210 nan 0.000 0.409 72 V N 1.007 120.692 119.914 -0.382 0.000 2.343 72 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 72 V C 2.359 178.255 176.094 -0.330 0.000 1.051 72 V CA 1.662 63.715 62.300 -0.413 0.000 1.036 72 V CB -0.484 31.062 31.823 -0.461 0.000 0.654 72 V HN 0.359 nan 8.190 nan 0.000 0.451 73 L N -0.514 120.477 121.223 -0.386 0.000 2.046 73 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 73 L C 2.751 179.353 176.870 -0.446 0.000 1.077 73 L CA 1.470 55.930 54.840 -0.633 0.000 0.747 73 L CB -0.651 41.003 42.059 -0.674 0.000 0.896 73 L HN 0.343 nan 8.230 nan 0.000 0.432 74 E N 0.235 120.367 120.200 -0.113 0.000 2.077 74 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 74 E C 2.019 178.631 176.600 0.019 0.000 0.989 74 E CA 1.327 57.784 56.400 0.095 0.000 0.800 74 E CB -0.098 29.684 29.700 0.138 0.000 0.746 74 E HN 0.605 nan 8.360 nan 0.000 0.452 75 E N 0.492 120.663 120.200 -0.049 0.000 2.152 75 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 75 E C 2.350 178.928 176.600 -0.037 0.000 0.983 75 E CA 0.363 56.747 56.400 -0.027 0.000 0.818 75 E CB -0.030 29.649 29.700 -0.035 0.000 0.758 75 E HN 0.212 nan 8.360 nan 0.000 0.467 76 L N 0.682 121.859 121.223 -0.076 0.000 2.093 76 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 76 L C 2.579 179.437 176.870 -0.020 0.000 1.085 76 L CA 0.824 55.650 54.840 -0.025 0.000 0.755 76 L CB -0.394 41.697 42.059 0.052 0.000 0.904 76 L HN 0.120 nan 8.230 nan 0.000 0.435 77 A N -0.169 122.610 122.820 -0.069 0.000 1.930 77 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 77 A C 2.275 179.885 177.584 0.044 0.000 1.175 77 A CA 1.495 53.495 52.037 -0.062 0.000 0.627 77 A CB -0.425 18.531 19.000 -0.074 0.000 0.815 77 A HN 0.341 nan 8.150 nan 0.000 0.443 78 M N -0.707 118.927 119.600 0.056 0.000 2.296 78 M HA -0.014 4.466 4.480 -0.000 0.000 0.265 78 M C 1.322 177.640 176.300 0.031 0.000 1.064 78 M CA 1.062 56.398 55.300 0.060 0.000 1.109 78 M CB -0.289 32.345 32.600 0.056 0.000 1.396 78 M HN 0.297 nan 8.290 nan 0.000 0.430 79 L N -0.731 120.498 121.223 0.010 0.000 2.612 79 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 79 L C 1.273 178.135 176.870 -0.014 0.000 1.140 79 L CA 0.259 55.098 54.840 -0.001 0.000 0.896 79 L CB -0.207 41.848 42.059 -0.007 0.000 1.065 79 L HN 0.600 nan 8.230 nan 0.000 0.447 80 G N -0.576 108.214 108.800 -0.017 0.000 2.211 80 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.201 80 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.201 80 G C 0.317 175.161 174.900 -0.092 0.000 0.997 80 G CA -0.193 44.885 45.100 -0.035 0.000 0.652 80 G HN 0.400 nan 8.290 nan 0.000 0.500 81 A N 0.670 123.404 122.820 -0.144 0.000 2.354 81 A HA 0.698 5.018 4.320 -0.000 0.000 0.269 81 A C 0.925 178.230 177.584 -0.466 0.000 1.109 81 A CA 0.560 52.396 52.037 -0.335 0.000 0.800 81 A CB 0.142 18.915 19.000 -0.379 0.000 1.045 81 A HN 1.066 nan 8.150 nan 0.000 0.489 82 N N 0.304 118.656 118.700 -0.579 0.000 1.986 82 N HA 0.158 4.898 4.740 -0.000 0.000 0.227 82 N C -1.207 174.065 175.510 -0.397 0.000 1.387 82 N CA -0.124 52.691 53.050 -0.392 0.000 0.810 82 N CB 0.883 39.350 38.487 -0.034 0.000 1.140 82 N HN 0.258 nan 8.380 nan 0.000 0.504 83 V N 1.873 121.358 119.914 -0.715 0.000 2.482 83 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 83 V C -1.523 174.188 176.094 -0.638 0.000 1.026 83 V CA -0.468 61.577 62.300 -0.425 0.000 0.856 83 V CB 0.931 32.620 31.823 -0.222 0.000 1.001 83 V HN 0.103 nan 8.190 nan 0.000 0.424 84 F N 5.008 124.952 119.950 -0.010 0.000 2.518 84 F HA 0.665 5.192 4.527 -0.000 0.000 0.323 84 F C -0.068 175.759 175.800 0.045 0.000 1.129 84 F CA -0.644 57.350 58.000 -0.009 0.000 0.920 84 F CB 1.859 40.836 39.000 -0.038 0.000 1.160 84 F HN 0.215 nan 8.300 nan 0.000 0.440 85 I N 3.496 124.193 120.570 0.212 0.000 2.410 85 I HA 0.378 4.547 4.170 -0.000 0.000 0.286 85 I C -0.232 176.005 176.117 0.200 0.000 1.009 85 I CA -0.730 60.675 61.300 0.174 0.000 1.111 85 I CB 1.830 39.883 38.000 0.088 0.000 1.262 85 I HN 0.597 nan 8.210 nan 0.000 0.443 86 R N 5.503 126.131 120.500 0.212 0.000 2.390 86 R HA 0.236 4.576 4.340 -0.000 0.000 0.291 86 R C -1.642 174.834 176.300 0.294 0.000 1.070 86 R CA -0.162 56.073 56.100 0.225 0.000 1.014 86 R CB 0.821 31.201 30.300 0.134 0.000 1.007 86 R HN 0.513 nan 8.270 nan 0.000 0.466 87 Y N 3.969 124.348 120.300 0.132 0.000 2.526 87 Y HA 0.494 5.043 4.550 -0.000 0.000 0.328 87 Y C -0.551 175.417 175.900 0.113 0.000 0.995 87 Y CA -0.676 57.496 58.100 0.119 0.000 1.304 87 Y CB 1.159 39.681 38.460 0.105 0.000 1.096 87 Y HN 0.804 nan 8.280 nan 0.000 0.499 88 G N 1.859 110.651 108.800 -0.014 0.000 3.251 88 G HA2 0.607 4.566 3.960 -0.000 0.000 0.248 88 G HA3 0.607 4.566 3.960 -0.000 0.000 0.248 88 G C -0.874 173.947 174.900 -0.132 0.000 1.320 88 G CA -0.589 44.460 45.100 -0.085 0.000 0.982 88 G HN 0.529 nan 8.290 nan 0.000 0.575 89 T N -3.211 111.299 114.554 -0.073 0.000 2.932 89 T HA 0.735 5.085 4.350 -0.000 0.000 0.289 89 T C -0.476 174.218 174.700 -0.011 0.000 1.039 89 T CA -0.583 61.485 62.100 -0.053 0.000 1.024 89 T CB 2.045 70.878 68.868 -0.058 0.000 1.090 89 T HN 0.845 nan 8.240 nan 0.000 0.496 90 T N -0.729 113.825 114.554 -0.000 0.000 2.792 90 T HA 0.669 5.019 4.350 -0.000 0.000 0.303 90 T C -0.817 173.889 174.700 0.009 0.000 1.310 90 T CA -0.389 61.718 62.100 0.012 0.000 1.007 90 T CB 1.365 70.243 68.868 0.017 0.000 1.335 90 T HN 1.190 nan 8.240 nan 0.000 0.504 91 G N 1.277 110.084 108.800 0.012 0.000 2.370 91 G HA2 0.654 4.614 3.960 -0.000 0.000 0.317 91 G HA3 0.654 4.614 3.960 -0.000 0.000 0.317 91 G C -0.032 174.869 174.900 0.002 0.000 1.162 91 G CA -0.160 44.942 45.100 0.003 0.000 0.922 91 G HN 0.964 nan 8.290 nan 0.000 0.454 92 A N 2.167 124.968 122.820 -0.031 0.000 2.407 92 A HA 0.517 4.837 4.320 -0.000 0.000 0.248 92 A C 0.926 178.480 177.584 -0.049 0.000 1.082 92 A CA -0.333 51.661 52.037 -0.071 0.000 0.785 92 A CB 0.476 19.385 19.000 -0.151 0.000 1.020 92 A HN 0.740 nan 8.150 nan 0.000 0.489 93 L N 1.848 123.037 121.223 -0.057 0.000 2.693 93 L HA 0.180 4.520 4.340 -0.000 0.000 0.235 93 L C -0.149 176.671 176.870 -0.083 0.000 1.127 93 L CA 0.024 54.855 54.840 -0.015 0.000 0.914 93 L CB 0.081 42.164 42.059 0.041 0.000 1.193 93 L HN 0.620 nan 8.230 nan 0.000 0.502 94 V N -4.409 115.376 119.914 -0.214 0.000 2.735 94 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 94 V C -1.937 173.931 176.094 -0.377 0.000 1.061 94 V CA -1.596 60.514 62.300 -0.315 0.000 0.913 94 V CB 1.605 33.099 31.823 -0.548 0.000 1.005 94 V HN -0.169 nan 8.190 nan 0.000 0.428 95 P HA -0.125 nan 4.420 nan 0.000 0.223 95 P C 1.138 178.367 177.300 -0.120 0.000 1.151 95 P CA 1.418 64.439 63.100 -0.131 0.000 0.787 95 P CB -0.082 31.604 31.700 -0.023 0.000 0.788 96 Y N -1.032 119.226 120.300 -0.070 0.000 2.546 96 Y HA 0.323 4.872 4.550 -0.000 0.000 0.287 96 Y C 0.988 176.808 175.900 -0.135 0.000 1.158 96 Y CA -0.989 57.072 58.100 -0.065 0.000 1.307 96 Y CB -1.221 37.219 38.460 -0.032 0.000 1.036 96 Y HN -0.225 nan 8.280 nan 0.000 0.532 97 I N 2.977 123.258 120.570 -0.483 0.000 2.342 97 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 97 I C -0.517 175.499 176.117 -0.169 0.000 1.010 97 I CA -0.466 60.551 61.300 -0.471 0.000 1.308 97 I CB 0.670 38.229 38.000 -0.734 0.000 1.400 97 I HN 0.183 nan 8.210 nan 0.000 0.488 98 N N 6.187 124.879 118.700 -0.014 0.000 2.472 98 N HA 0.385 5.125 4.740 -0.000 0.000 0.289 98 N C -0.544 174.964 175.510 -0.004 0.000 1.156 98 N CA -0.768 52.287 53.050 0.007 0.000 0.940 98 N CB 1.547 40.066 38.487 0.053 0.000 1.200 98 N HN 0.277 nan 8.380 nan 0.000 0.511 99 L N 0.884 122.098 121.223 -0.016 0.000 2.525 99 L HA 0.057 4.397 4.340 -0.000 0.000 0.278 99 L C 1.764 178.609 176.870 -0.042 0.000 1.218 99 L CA 1.171 55.994 54.840 -0.029 0.000 0.878 99 L CB -0.828 41.219 42.059 -0.020 0.000 1.127 99 L HN 0.980 nan 8.230 nan 0.000 0.492 100 G N 2.366 111.115 108.800 -0.085 0.000 2.241 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.244 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.244 100 G C 0.414 175.116 174.900 -0.330 0.000 0.998 100 G CA 0.061 45.071 45.100 -0.149 0.000 0.621 100 G HN 0.597 nan 8.290 nan 0.000 0.519 101 E N -0.623 119.453 120.200 -0.208 0.000 2.351 101 E HA 0.584 4.934 4.350 -0.000 0.000 0.255 101 E C -0.450 175.976 176.600 -0.290 0.000 1.188 101 E CA -0.449 55.836 56.400 -0.192 0.000 0.940 101 E CB 0.523 30.334 29.700 0.186 0.000 1.094 101 E HN 0.404 nan 8.360 nan 0.000 0.474 102 Y N -0.470 120.001 120.300 0.286 0.000 2.549 102 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 102 Y C -0.022 176.023 175.900 0.242 0.000 1.053 102 Y CA -0.876 57.363 58.100 0.231 0.000 1.105 102 Y CB 1.170 39.743 38.460 0.189 0.000 1.258 102 Y HN 0.217 nan 8.280 nan 0.000 0.478 103 I N 3.239 123.998 120.570 0.315 0.000 2.447 103 I HA 0.364 4.534 4.170 -0.000 0.000 0.287 103 I C -0.984 175.208 176.117 0.124 0.000 1.023 103 I CA -0.550 60.897 61.300 0.245 0.000 1.083 103 I CB 1.569 39.681 38.000 0.187 0.000 1.245 103 I HN 0.456 nan 8.210 nan 0.000 0.434 104 I N 6.871 127.487 120.570 0.076 0.000 2.304 104 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 104 I C -0.105 176.058 176.117 0.077 0.000 1.018 104 I CA -0.741 60.543 61.300 -0.027 0.000 1.260 104 I CB 1.400 39.295 38.000 -0.175 0.000 1.390 104 I HN 0.200 nan 8.210 nan 0.000 0.475 105 V N 5.529 125.517 119.914 0.124 0.000 2.555 105 V HA 0.065 4.185 4.120 -0.000 0.000 0.286 105 V C 1.264 177.456 176.094 0.163 0.000 1.044 105 V CA 0.030 62.450 62.300 0.200 0.000 1.026 105 V CB 0.953 32.969 31.823 0.322 0.000 0.981 105 V HN 0.916 nan 8.190 nan 0.000 0.480 106 T N 0.177 114.819 114.554 0.148 0.000 3.023 106 T HA 0.519 4.869 4.350 -0.000 0.000 0.253 106 T C 0.608 175.357 174.700 0.082 0.000 1.038 106 T CA 0.380 62.527 62.100 0.078 0.000 0.962 106 T CB 0.503 69.426 68.868 0.091 0.000 1.018 106 T HN 1.183 nan 8.240 nan 0.000 0.521 107 G N -0.070 108.863 108.800 0.221 0.000 2.368 107 G HA2 0.592 4.552 3.960 -0.000 0.000 0.293 107 G HA3 0.592 4.552 3.960 -0.000 0.000 0.293 107 G C -2.075 173.055 174.900 0.383 0.000 1.467 107 G CA -0.401 44.867 45.100 0.278 0.000 0.804 107 G HN 0.627 nan 8.290 nan 0.000 0.535 108 A N 0.148 123.198 122.820 0.384 0.000 2.381 108 A HA 0.865 5.184 4.320 -0.000 0.000 0.299 108 A C -0.033 177.724 177.584 0.289 0.000 1.049 108 A CA -0.352 51.851 52.037 0.276 0.000 0.715 108 A CB 1.626 20.726 19.000 0.167 0.000 1.222 108 A HN 1.240 nan 8.150 nan 0.000 0.428 109 S N 0.894 116.745 115.700 0.252 0.000 2.616 109 S HA 0.811 5.281 4.470 -0.000 0.000 0.277 109 S C -0.747 174.060 174.600 0.345 0.000 1.234 109 S CA -0.175 58.180 58.200 0.258 0.000 1.028 109 S CB 0.678 64.057 63.200 0.299 0.000 0.988 109 S HN 0.998 nan 8.310 nan 0.000 0.522 110 Y N -0.843 119.536 120.300 0.131 0.000 2.689 110 Y HA 0.550 5.100 4.550 -0.000 0.000 0.333 110 Y C -1.240 174.740 175.900 0.133 0.000 1.208 110 Y CA -1.389 56.772 58.100 0.100 0.000 1.055 110 Y CB 0.576 38.925 38.460 -0.186 0.000 1.304 110 Y HN 0.386 nan 8.280 nan 0.000 0.455 111 N N 2.373 121.265 118.700 0.320 0.000 2.456 111 N HA 0.188 4.928 4.740 -0.000 0.000 0.288 111 N C -0.772 174.869 175.510 0.220 0.000 1.059 111 N CA -0.583 52.591 53.050 0.207 0.000 0.946 111 N CB 1.773 40.438 38.487 0.297 0.000 1.150 111 N HN 0.844 nan 8.380 nan 0.000 0.479 112 Q N 0.666 120.521 119.800 0.092 0.000 2.535 112 Q HA 0.544 4.884 4.340 -0.000 0.000 0.228 112 Q C 0.505 176.651 176.000 0.243 0.000 1.062 112 Q CA -0.545 55.367 55.803 0.182 0.000 0.967 112 Q CB 0.508 29.299 28.738 0.090 0.000 1.273 112 Q HN 0.656 nan 8.270 nan 0.000 0.554 113 G N -1.219 107.762 108.800 0.302 0.000 2.331 113 G HA2 0.239 4.198 3.960 -0.000 0.000 0.479 113 G HA3 0.239 4.198 3.960 -0.000 0.000 0.479 113 G C 0.414 175.521 174.900 0.345 0.000 1.262 113 G CA -0.194 45.059 45.100 0.254 0.000 1.029 113 G HN 1.279 nan 8.290 nan 0.000 0.487 114 G N -0.198 108.752 108.800 0.250 0.000 3.271 114 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.325 114 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.325 114 G C 1.843 176.862 174.900 0.199 0.000 0.911 114 G CA 2.574 47.802 45.100 0.215 0.000 0.762 114 G HN 1.930 nan 8.290 nan 0.000 1.141 115 L N -0.537 120.740 121.223 0.091 0.000 2.051 115 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 115 L C 2.910 179.770 176.870 -0.017 0.000 1.076 115 L CA 2.686 57.501 54.840 -0.042 0.000 0.758 115 L CB -0.331 41.590 42.059 -0.230 0.000 0.890 115 L HN 0.445 nan 8.230 nan 0.000 0.433 116 F N -1.727 118.316 119.950 0.155 0.000 2.186 116 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 116 F C 2.346 178.274 175.800 0.214 0.000 1.090 116 F CA 1.573 59.666 58.000 0.155 0.000 1.307 116 F CB -0.840 38.236 39.000 0.127 0.000 1.019 116 F HN 0.140 nan 8.300 nan 0.000 0.489 117 Y N 1.288 121.749 120.300 0.267 0.000 2.181 117 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 117 Y C 2.306 178.263 175.900 0.096 0.000 1.146 117 Y CA 1.551 59.751 58.100 0.167 0.000 1.164 117 Y CB -0.777 37.762 38.460 0.132 0.000 0.982 117 Y HN 0.113 nan 8.280 nan 0.000 0.515 118 Q N -1.549 118.212 119.800 -0.065 0.000 2.124 118 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 118 Q C 1.869 177.717 176.000 -0.253 0.000 0.977 118 Q CA 1.874 57.520 55.803 -0.262 0.000 0.850 118 Q CB -0.286 28.319 28.738 -0.222 0.000 0.901 118 Q HN 0.559 nan 8.270 nan 0.000 0.429 119 Y N -0.106 120.128 120.300 -0.110 0.000 2.269 119 Y HA -0.037 4.513 4.550 -0.000 0.000 0.294 119 Y C 1.868 177.727 175.900 -0.067 0.000 1.120 119 Y CA 0.783 58.823 58.100 -0.100 0.000 1.159 119 Y CB 0.193 38.582 38.460 -0.117 0.000 1.024 119 Y HN 0.011 nan 8.280 nan 0.000 0.532 120 L N -1.007 120.310 121.223 0.155 0.000 2.418 120 L HA 0.015 4.355 4.340 -0.000 0.000 0.218 120 L C 0.883 177.780 176.870 0.046 0.000 1.125 120 L CA 0.667 55.577 54.840 0.118 0.000 0.835 120 L CB -0.172 42.001 42.059 0.189 0.000 0.953 120 L HN 0.165 nan 8.230 nan 0.000 0.454 121 R N -0.240 120.223 120.500 -0.062 0.000 3.840 121 R HA -0.175 4.164 4.340 -0.000 0.000 0.464 121 R C -0.352 175.946 176.300 -0.003 0.000 0.986 121 R CA 1.179 57.182 56.100 -0.161 0.000 1.305 121 R CB -1.804 28.447 30.300 -0.082 0.000 1.950 121 R HN 0.659 nan 8.270 nan 0.000 0.526 122 D N -1.955 118.557 120.400 0.186 0.000 2.851 122 D HA 0.089 4.729 4.640 -0.000 0.000 0.339 122 D C -0.671 175.834 176.300 0.341 0.000 1.347 122 D CA -0.848 53.349 54.000 0.329 0.000 0.888 122 D CB -0.229 40.681 40.800 0.183 0.000 1.431 122 D HN -0.118 nan 8.370 nan 0.000 0.509 123 N N -0.453 118.382 118.700 0.226 0.000 2.320 123 N HA 0.395 5.135 4.740 -0.000 0.000 0.237 123 N C -0.082 175.505 175.510 0.128 0.000 1.129 123 N CA -0.112 53.043 53.050 0.176 0.000 0.854 123 N CB 0.706 39.249 38.487 0.094 0.000 1.083 123 N HN 0.563 nan 8.380 nan 0.000 0.504 124 A N 0.252 123.151 122.820 0.131 0.000 2.498 124 A HA 0.101 4.420 4.320 -0.000 0.000 0.239 124 A C 0.501 178.150 177.584 0.108 0.000 1.068 124 A CA -0.037 52.058 52.037 0.097 0.000 0.766 124 A CB 0.211 19.265 19.000 0.091 0.000 1.003 124 A HN 0.426 nan 8.150 nan 0.000 0.497 125 C N 3.916 123.252 119.300 0.060 0.000 2.262 125 C HA 0.350 4.810 4.460 -0.000 0.000 0.413 125 C C 0.666 175.713 174.990 0.096 0.000 1.019 125 C CA -0.636 58.409 59.018 0.046 0.000 1.320 125 C CB -2.052 25.659 27.740 -0.048 0.000 1.657 125 C HN 0.570 nan 8.230 nan 0.000 0.510 126 V N 3.574 123.585 119.914 0.162 0.000 2.637 126 V HA 0.244 4.364 4.120 -0.000 0.000 0.296 126 V C 1.032 177.221 176.094 0.160 0.000 1.046 126 V CA -0.110 62.274 62.300 0.140 0.000 1.066 126 V CB 0.761 32.669 31.823 0.143 0.000 0.968 126 V HN 0.879 nan 8.190 nan 0.000 0.483 127 A N 4.175 127.063 122.820 0.112 0.000 2.537 127 A HA 0.217 4.537 4.320 -0.000 0.000 0.260 127 A C 0.766 178.440 177.584 0.150 0.000 1.082 127 A CA 0.416 52.522 52.037 0.115 0.000 0.765 127 A CB -0.012 19.029 19.000 0.068 0.000 1.019 127 A HN 0.835 nan 8.150 nan 0.000 0.507 128 S N 2.827 118.658 115.700 0.219 0.000 2.921 128 S HA 0.485 4.955 4.470 -0.000 0.000 0.244 128 S C 0.285 175.068 174.600 0.305 0.000 1.291 128 S CA 0.045 58.420 58.200 0.291 0.000 1.010 128 S CB -0.707 62.700 63.200 0.345 0.000 1.255 128 S HN 1.061 nan 8.310 nan 0.000 0.492 129 T N 2.294 116.897 114.554 0.082 0.000 2.907 129 T HA 0.731 5.081 4.350 -0.000 0.000 0.292 129 T C -3.081 171.248 174.700 -0.619 0.000 1.043 129 T CA -2.038 59.927 62.100 -0.225 0.000 1.003 129 T CB 1.916 70.730 68.868 -0.091 0.000 1.084 129 T HN 0.292 nan 8.240 nan 0.000 0.483 130 P HA 0.325 nan 4.420 nan 0.000 0.279 130 P C -0.808 176.334 177.300 -0.264 0.000 1.276 130 P CA -0.360 62.247 63.100 -0.822 0.000 0.801 130 P CB 0.556 31.740 31.700 -0.859 0.000 1.127 131 D N -0.692 119.641 120.400 -0.111 0.000 2.425 131 D HA -0.016 4.624 4.640 -0.000 0.000 0.247 131 D C 0.949 177.267 176.300 0.030 0.000 1.147 131 D CA -0.127 53.874 54.000 0.002 0.000 0.879 131 D CB -0.040 40.780 40.800 0.033 0.000 1.179 131 D HN 0.182 nan 8.370 nan 0.000 0.456 132 F N 3.347 123.259 119.950 -0.062 0.000 2.069 132 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 132 F C 1.822 177.602 175.800 -0.033 0.000 1.113 132 F CA 1.638 59.609 58.000 -0.049 0.000 1.214 132 F CB -0.049 38.930 39.000 -0.034 0.000 0.978 132 F HN 0.555 nan 8.300 nan 0.000 0.474 133 E N -0.078 120.132 120.200 0.018 0.000 2.077 133 E HA -0.236 4.113 4.350 -0.000 0.000 0.193 133 E C 2.099 178.623 176.600 -0.127 0.000 0.989 133 E CA 1.353 57.699 56.400 -0.091 0.000 0.800 133 E CB -0.478 29.247 29.700 0.043 0.000 0.746 133 E HN 0.353 nan 8.360 nan 0.000 0.452 134 L N 0.993 122.175 121.223 -0.069 0.000 2.083 134 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 134 L C 2.209 179.021 176.870 -0.097 0.000 1.083 134 L CA 1.847 56.651 54.840 -0.060 0.000 0.752 134 L CB -0.612 41.436 42.059 -0.018 0.000 0.899 134 L HN 0.039 nan 8.230 nan 0.000 0.433 135 T N -0.299 114.174 114.554 -0.135 0.000 2.788 135 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 135 T C 1.715 176.290 174.700 -0.209 0.000 1.044 135 T CA 1.392 63.398 62.100 -0.156 0.000 1.139 135 T CB -0.282 68.491 68.868 -0.159 0.000 0.867 135 T HN 0.340 nan 8.240 nan 0.000 0.454 136 N N 0.998 119.517 118.700 -0.302 0.000 2.244 136 N HA 0.007 4.746 4.740 -0.000 0.000 0.183 136 N C 1.818 177.222 175.510 -0.177 0.000 1.016 136 N CA 0.813 53.692 53.050 -0.286 0.000 0.866 136 N CB -0.084 38.163 38.487 -0.402 0.000 0.980 136 N HN 0.424 nan 8.380 nan 0.000 0.430 137 K N 0.589 120.904 120.400 -0.142 0.000 2.148 137 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 137 K C 2.033 178.588 176.600 -0.075 0.000 1.050 137 K CA 0.519 56.752 56.287 -0.090 0.000 0.942 137 K CB -0.046 32.414 32.500 -0.068 0.000 0.724 137 K HN 0.132 nan 8.250 nan 0.000 0.446 138 L N 0.449 121.622 121.223 -0.084 0.000 2.017 138 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 138 L C 2.304 179.122 176.870 -0.087 0.000 1.073 138 L CA 0.941 55.755 54.840 -0.044 0.000 0.745 138 L CB -0.421 41.583 42.059 -0.092 0.000 0.894 138 L HN -0.016 nan 8.230 nan 0.000 0.432 139 V N -0.553 119.230 119.914 -0.219 0.000 2.332 139 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 139 V C 2.545 178.520 176.094 -0.198 0.000 1.055 139 V CA 2.402 64.487 62.300 -0.359 0.000 1.038 139 V CB -0.799 30.878 31.823 -0.243 0.000 0.651 139 V HN 0.496 nan 8.190 nan 0.000 0.450 140 T N -0.798 113.697 114.554 -0.099 0.000 2.708 140 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 140 T C 2.148 176.830 174.700 -0.031 0.000 1.037 140 T CA 1.959 64.032 62.100 -0.045 0.000 1.146 140 T CB -0.346 68.496 68.868 -0.044 0.000 0.865 140 T HN 0.506 nan 8.240 nan 0.000 0.435 141 S N 0.160 115.839 115.700 -0.035 0.000 2.368 141 S HA -0.082 4.388 4.470 -0.000 0.000 0.225 141 S C 1.749 176.280 174.600 -0.114 0.000 1.030 141 S CA 1.055 59.215 58.200 -0.068 0.000 0.999 141 S CB -0.534 62.618 63.200 -0.079 0.000 0.844 141 S HN 0.405 nan 8.310 nan 0.000 0.459 142 F N 2.222 122.038 119.950 -0.223 0.000 2.186 142 F HA -0.029 4.498 4.527 -0.000 0.000 0.299 142 F C 2.953 178.740 175.800 -0.023 0.000 1.090 142 F CA 1.350 59.231 58.000 -0.199 0.000 1.307 142 F CB -0.747 38.027 39.000 -0.378 0.000 1.019 142 F HN 0.373 nan 8.300 nan 0.000 0.489 143 S N -0.194 115.611 115.700 0.175 0.000 2.383 143 S HA -0.232 4.238 4.470 -0.000 0.000 0.227 143 S C 2.062 176.723 174.600 0.102 0.000 1.026 143 S CA 1.170 59.514 58.200 0.241 0.000 0.981 143 S CB -0.640 62.700 63.200 0.233 0.000 0.818 143 S HN 0.429 nan 8.310 nan 0.000 0.472 144 K N 1.293 121.713 120.400 0.035 0.000 2.097 144 K HA -0.001 4.319 4.320 -0.000 0.000 0.206 144 K C 1.997 178.588 176.600 -0.015 0.000 1.049 144 K CA 0.974 57.261 56.287 0.001 0.000 0.933 144 K CB -0.079 32.405 32.500 -0.026 0.000 0.717 144 K HN 0.320 nan 8.250 nan 0.000 0.442 145 R N 0.639 121.112 120.500 -0.046 0.000 2.356 145 R HA 0.121 4.461 4.340 -0.000 0.000 0.234 145 R C -0.337 175.961 176.300 -0.002 0.000 0.929 145 R CA 0.028 56.091 56.100 -0.062 0.000 1.084 145 R CB 0.049 30.248 30.300 -0.169 0.000 1.105 145 R HN 0.283 nan 8.270 nan 0.000 0.515 146 N N 1.063 119.792 118.700 0.049 0.000 2.725 146 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 146 N C -0.898 174.688 175.510 0.127 0.000 1.031 146 N CA 0.965 54.065 53.050 0.083 0.000 0.720 146 N CB -1.139 37.380 38.487 0.052 0.000 0.930 146 N HN 0.290 nan 8.380 nan 0.000 0.543 147 L N -0.165 121.178 121.223 0.201 0.000 2.322 147 L HA 0.356 4.696 4.340 -0.000 0.000 0.279 147 L C 0.869 177.983 176.870 0.406 0.000 1.036 147 L CA -0.931 54.106 54.840 0.328 0.000 0.807 147 L CB 1.190 43.439 42.059 0.317 0.000 1.226 147 L HN -0.125 nan 8.230 nan 0.000 0.433 148 K N 3.224 123.838 120.400 0.356 0.000 2.316 148 K HA 0.282 4.602 4.320 -0.000 0.000 0.289 148 K C -1.184 175.551 176.600 0.225 0.000 1.070 148 K CA 0.047 56.413 56.287 0.131 0.000 0.928 148 K CB 0.007 32.544 32.500 0.062 0.000 1.039 148 K HN 0.367 nan 8.250 nan 0.000 0.480 149 Y N 1.793 122.069 120.300 -0.039 0.000 2.609 149 Y HA 0.657 5.207 4.550 -0.000 0.000 0.342 149 Y C -1.449 174.238 175.900 -0.355 0.000 1.058 149 Y CA -1.439 56.637 58.100 -0.041 0.000 1.055 149 Y CB 0.982 39.437 38.460 -0.009 0.000 1.292 149 Y HN 0.360 nan 8.280 nan 0.000 0.476 150 Y N 0.352 120.810 120.300 0.263 0.000 2.499 150 Y HA 0.672 5.222 4.550 -0.000 0.000 0.347 150 Y C -0.910 175.139 175.900 0.249 0.000 0.987 150 Y CA -1.547 56.671 58.100 0.197 0.000 1.044 150 Y CB 2.355 40.927 38.460 0.187 0.000 1.245 150 Y HN 0.549 nan 8.280 nan 0.000 0.461 151 V N 2.206 122.330 119.914 0.350 0.000 2.384 151 V HA 0.947 5.067 4.120 -0.000 0.000 0.287 151 V C 0.136 176.356 176.094 0.209 0.000 1.020 151 V CA -0.231 62.215 62.300 0.243 0.000 0.850 151 V CB 0.893 32.834 31.823 0.197 0.000 0.987 151 V HN 0.991 nan 8.190 nan 0.000 0.436 152 G N 3.641 112.548 108.800 0.178 0.000 2.441 152 G HA2 0.323 4.282 3.960 -0.000 0.000 0.294 152 G HA3 0.323 4.282 3.960 -0.000 0.000 0.294 152 G C -1.627 173.365 174.900 0.154 0.000 1.393 152 G CA -0.854 44.342 45.100 0.160 0.000 0.796 152 G HN 0.452 nan 8.290 nan 0.000 0.494 153 N N -0.740 118.048 118.700 0.147 0.000 2.463 153 N HA 0.647 5.387 4.740 -0.000 0.000 0.270 153 N C 0.129 175.727 175.510 0.147 0.000 1.205 153 N CA -0.069 53.077 53.050 0.161 0.000 0.974 153 N CB 1.819 40.400 38.487 0.156 0.000 1.197 153 N HN 1.071 nan 8.380 nan 0.000 0.504 154 V N -1.954 118.048 119.914 0.148 0.000 3.078 154 V HA 0.626 4.746 4.120 -0.000 0.000 0.311 154 V C -0.983 175.173 176.094 0.102 0.000 1.138 154 V CA -1.106 61.256 62.300 0.104 0.000 1.007 154 V CB 1.832 33.689 31.823 0.056 0.000 1.045 154 V HN 0.443 nan 8.190 nan 0.000 0.432 155 F N 2.489 122.347 119.950 -0.154 0.000 2.410 155 F HA 0.748 5.275 4.527 -0.000 0.000 0.349 155 F C 0.362 175.990 175.800 -0.288 0.000 1.117 155 F CA -0.622 57.153 58.000 -0.375 0.000 1.104 155 F CB 1.362 39.815 39.000 -0.911 0.000 1.122 155 F HN 0.598 nan 8.300 nan 0.000 0.483 156 S N 4.831 120.118 115.700 -0.690 0.000 2.464 156 S HA 0.220 4.690 4.470 -0.000 0.000 0.313 156 S C -0.040 173.923 174.600 -1.063 0.000 1.078 156 S CA -0.458 57.347 58.200 -0.658 0.000 1.096 156 S CB 0.364 63.399 63.200 -0.275 0.000 1.032 156 S HN 0.731 nan 8.310 nan 0.000 0.498 157 S N 1.790 116.761 115.700 -1.215 0.000 2.584 157 S HA 0.190 4.659 4.470 -0.000 0.000 0.273 157 S C 0.478 174.915 174.600 -0.272 0.000 1.311 157 S CA -0.526 57.153 58.200 -0.869 0.000 1.034 157 S CB 0.508 63.396 63.200 -0.520 0.000 0.939 157 S HN 0.613 nan 8.310 nan 0.000 0.513 158 D N 2.043 122.403 120.400 -0.065 0.000 2.392 158 D HA 0.233 4.872 4.640 -0.000 0.000 0.206 158 D C 0.055 176.397 176.300 0.070 0.000 1.046 158 D CA 0.343 54.360 54.000 0.029 0.000 0.865 158 D CB 0.507 41.365 40.800 0.097 0.000 0.969 158 D HN 0.517 nan 8.370 nan 0.000 0.509 159 A N 0.501 123.375 122.820 0.089 0.000 2.483 159 A HA 0.286 4.606 4.320 -0.000 0.000 0.308 159 A C 0.226 177.855 177.584 0.075 0.000 1.291 159 A CA -0.647 51.460 52.037 0.117 0.000 0.774 159 A CB 0.023 19.106 19.000 0.138 0.000 1.134 159 A HN -0.003 nan 8.150 nan 0.000 0.471 160 F N 1.874 121.762 119.950 -0.103 0.000 2.126 160 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 160 F C 1.107 176.659 175.800 -0.412 0.000 1.096 160 F CA 2.280 60.099 58.000 -0.302 0.000 1.255 160 F CB 0.028 38.770 39.000 -0.429 0.000 0.997 160 F HN 0.693 nan 8.300 nan 0.000 0.479 161 Y N -0.172 120.217 120.300 0.147 0.000 2.457 161 Y HA 0.453 5.003 4.550 -0.000 0.000 0.263 161 Y C 1.076 176.975 175.900 -0.001 0.000 1.164 161 Y CA -0.293 57.840 58.100 0.055 0.000 1.274 161 Y CB -0.587 37.953 38.460 0.133 0.000 1.097 161 Y HN 0.015 nan 8.280 nan 0.000 0.523 162 A N 1.151 124.035 122.820 0.107 0.000 2.477 162 A HA 0.106 4.426 4.320 -0.000 0.000 0.246 162 A C 0.176 177.788 177.584 0.047 0.000 1.078 162 A CA -0.303 51.792 52.037 0.098 0.000 0.770 162 A CB 0.068 19.142 19.000 0.123 0.000 1.011 162 A HN 0.407 nan 8.150 nan 0.000 0.494 163 E N 0.799 121.036 120.200 0.062 0.000 2.331 163 E HA 0.360 4.710 4.350 -0.000 0.000 0.272 163 E C -1.123 175.525 176.600 0.080 0.000 1.036 163 E CA -0.202 56.223 56.400 0.042 0.000 0.864 163 E CB 0.989 30.715 29.700 0.044 0.000 1.035 163 E HN 0.560 nan 8.360 nan 0.000 0.408 164 D N 1.955 122.407 120.400 0.088 0.000 2.452 164 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 164 D C -0.069 176.313 176.300 0.137 0.000 1.366 164 D CA -0.234 53.860 54.000 0.156 0.000 0.986 164 D CB 0.760 41.762 40.800 0.337 0.000 1.420 164 D HN 0.390 nan 8.370 nan 0.000 0.583 165 E N 1.459 121.708 120.200 0.081 0.000 2.333 165 E HA -0.105 4.245 4.350 -0.000 0.000 0.198 165 E C 0.271 176.909 176.600 0.062 0.000 1.007 165 E CA 0.812 57.247 56.400 0.058 0.000 0.845 165 E CB 0.483 30.201 29.700 0.031 0.000 0.766 165 E HN 0.515 nan 8.360 nan 0.000 0.507 166 E N -0.428 119.811 120.200 0.064 0.000 2.651 166 E HA 0.054 4.404 4.350 -0.000 0.000 0.208 166 E C 0.437 177.061 176.600 0.039 0.000 0.997 166 E CA -0.378 56.034 56.400 0.020 0.000 1.020 166 E CB 0.165 29.834 29.700 -0.052 0.000 1.052 166 E HN 0.122 nan 8.360 nan 0.000 0.465 167 F N 1.445 121.396 119.950 0.001 0.000 2.027 167 F HA -0.351 4.175 4.527 -0.000 0.000 0.297 167 F C 2.034 177.898 175.800 0.106 0.000 1.129 167 F CA 1.825 59.878 58.000 0.089 0.000 1.195 167 F CB -0.241 38.832 39.000 0.122 0.000 0.960 167 F HN -0.110 nan 8.300 nan 0.000 0.485 168 V N 1.571 121.650 119.914 0.275 0.000 2.287 168 V HA -0.378 3.742 4.120 -0.000 0.000 0.248 168 V C 2.397 178.489 176.094 -0.003 0.000 1.053 168 V CA 2.576 64.960 62.300 0.141 0.000 1.027 168 V CB -1.111 30.797 31.823 0.142 0.000 0.646 168 V HN 0.493 nan 8.190 nan 0.000 0.447 169 K N 1.094 121.476 120.400 -0.031 0.000 2.057 169 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 169 K C 2.215 178.711 176.600 -0.173 0.000 1.049 169 K CA 1.990 58.229 56.287 -0.079 0.000 0.931 169 K CB -0.386 32.073 32.500 -0.068 0.000 0.714 169 K HN 0.405 nan 8.250 nan 0.000 0.440 170 K N 0.613 120.840 120.400 -0.288 0.000 1.991 170 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 170 K C 1.761 177.964 176.600 -0.663 0.000 1.049 170 K CA 1.950 57.913 56.287 -0.540 0.000 0.932 170 K CB -0.261 31.774 32.500 -0.774 0.000 0.717 170 K HN 0.387 nan 8.250 nan 0.000 0.441 171 W N 0.983 122.043 121.300 -0.400 0.000 2.476 171 W HA -0.079 4.581 4.660 -0.000 0.000 0.281 171 W C 2.629 179.023 176.519 -0.209 0.000 1.230 171 W CA 0.903 58.014 57.345 -0.390 0.000 1.287 171 W CB -0.148 28.967 29.460 -0.575 0.000 1.108 171 W HN 0.264 nan 8.180 nan 0.000 0.567 172 S N -0.288 115.415 115.700 0.006 0.000 2.406 172 S HA -0.172 4.298 4.470 -0.000 0.000 0.228 172 S C 1.842 176.434 174.600 -0.012 0.000 1.020 172 S CA 1.240 59.449 58.200 0.015 0.000 0.965 172 S CB -1.014 62.188 63.200 0.004 0.000 0.798 172 S HN 0.189 nan 8.310 nan 0.000 0.488 173 S N 1.316 116.974 115.700 -0.071 0.000 2.522 173 S HA 0.144 4.614 4.470 -0.000 0.000 0.227 173 S C 1.540 176.094 174.600 -0.077 0.000 0.986 173 S CA -0.125 58.030 58.200 -0.075 0.000 0.929 173 S CB -0.410 62.723 63.200 -0.111 0.000 0.769 173 S HN 0.554 nan 8.310 nan 0.000 0.529 174 R N 0.621 121.073 120.500 -0.081 0.000 2.426 174 R HA 0.312 4.652 4.340 -0.000 0.000 0.263 174 R C 1.236 177.553 176.300 0.030 0.000 0.961 174 R CA 0.365 56.432 56.100 -0.055 0.000 1.086 174 R CB -0.031 30.207 30.300 -0.104 0.000 1.186 174 R HN 0.558 nan 8.270 nan 0.000 0.537 175 G N 0.911 109.735 108.800 0.041 0.000 2.143 175 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.249 175 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.249 175 G C -0.394 174.566 174.900 0.102 0.000 0.981 175 G CA -0.389 44.753 45.100 0.070 0.000 0.665 175 G HN 0.315 nan 8.290 nan 0.000 0.528 176 N N 0.135 118.906 118.700 0.118 0.000 2.430 176 N HA 0.573 5.313 4.740 -0.000 0.000 0.292 176 N C 1.459 177.026 175.510 0.094 0.000 1.051 176 N CA 0.021 53.151 53.050 0.133 0.000 0.917 176 N CB 1.328 39.929 38.487 0.189 0.000 1.164 176 N HN 0.463 nan 8.380 nan 0.000 0.484 177 I N -2.103 118.513 120.570 0.077 0.000 4.018 177 I HA 0.528 4.698 4.170 -0.000 0.000 0.337 177 I C 0.303 176.415 176.117 -0.009 0.000 1.327 177 I CA -0.192 61.118 61.300 0.017 0.000 1.100 177 I CB 0.412 38.424 38.000 0.020 0.000 1.025 177 I HN 0.280 nan 8.210 nan 0.000 0.396 178 A N 0.561 123.404 122.820 0.039 0.000 2.586 178 A HA 0.750 5.070 4.320 -0.000 0.000 0.290 178 A C -1.585 176.031 177.584 0.054 0.000 1.086 178 A CA -0.464 51.593 52.037 0.034 0.000 0.665 178 A CB 1.988 21.003 19.000 0.024 0.000 1.279 178 A HN 0.070 nan 8.150 nan 0.000 0.423 179 V N 0.702 120.645 119.914 0.047 0.000 2.709 179 V HA 0.851 4.971 4.120 -0.000 0.000 0.308 179 V C -0.729 175.341 176.094 -0.039 0.000 1.062 179 V CA 0.193 62.502 62.300 0.013 0.000 0.901 179 V CB 1.706 33.618 31.823 0.149 0.000 1.003 179 V HN 1.491 nan 8.190 nan 0.000 0.425 180 E N 5.383 125.508 120.200 -0.124 0.000 2.310 180 E HA 0.546 4.896 4.350 -0.000 0.000 0.243 180 E C -0.417 176.074 176.600 -0.181 0.000 1.027 180 E CA -0.591 55.750 56.400 -0.097 0.000 0.887 180 E CB 1.287 30.951 29.700 -0.059 0.000 1.828 180 E HN 0.413 nan 8.360 nan 0.000 0.456 181 M N -0.835 118.687 119.600 -0.131 0.000 2.260 181 M HA 0.326 4.806 4.480 -0.000 0.000 0.326 181 M C 0.094 176.301 176.300 -0.155 0.000 0.930 181 M CA 0.210 55.418 55.300 -0.153 0.000 1.051 181 M CB 0.763 33.322 32.600 -0.069 0.000 1.748 181 M HN 0.439 nan 8.290 nan 0.000 0.606 182 E N -0.471 119.625 120.200 -0.173 0.000 2.514 182 E HA 0.086 4.436 4.350 -0.000 0.000 0.215 182 E C 1.509 177.913 176.600 -0.326 0.000 0.946 182 E CA 0.062 56.319 56.400 -0.239 0.000 1.038 182 E CB 0.101 29.623 29.700 -0.297 0.000 1.069 182 E HN 0.394 nan 8.360 nan 0.000 0.503 183 C N 1.218 120.301 119.300 -0.362 0.000 2.359 183 C HA -0.244 4.216 4.460 -0.000 0.000 0.277 183 C C 2.774 177.355 174.990 -0.682 0.000 1.192 183 C CA 1.875 60.514 59.018 -0.631 0.000 1.759 183 C CB -0.907 26.545 27.740 -0.480 0.000 2.038 183 C HN 0.534 nan 8.230 nan 0.000 0.448 184 A N -0.690 121.947 122.820 -0.304 0.000 1.917 184 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 184 A C 2.285 179.848 177.584 -0.034 0.000 1.182 184 A CA 2.894 54.874 52.037 -0.095 0.000 0.633 184 A CB -1.406 17.573 19.000 -0.034 0.000 0.819 184 A HN 0.706 nan 8.150 nan 0.000 0.448 185 T N -0.055 114.425 114.554 -0.124 0.000 2.737 185 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 185 T C 1.859 176.421 174.700 -0.230 0.000 1.038 185 T CA 1.458 63.394 62.100 -0.274 0.000 1.144 185 T CB -0.424 68.239 68.868 -0.342 0.000 0.866 185 T HN 0.366 nan 8.240 nan 0.000 0.434 186 L N 0.711 121.781 121.223 -0.254 0.000 1.989 186 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 186 L C 2.083 179.009 176.870 0.093 0.000 1.071 186 L CA 1.785 56.532 54.840 -0.156 0.000 0.749 186 L CB -0.919 40.995 42.059 -0.242 0.000 0.890 186 L HN 0.331 nan 8.230 nan 0.000 0.431 187 F N -0.880 119.063 119.950 -0.012 0.000 2.075 187 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 187 F C 2.348 178.145 175.800 -0.006 0.000 1.113 187 F CA 1.166 59.179 58.000 0.021 0.000 1.218 187 F CB -0.858 38.169 39.000 0.043 0.000 0.984 187 F HN 0.093 nan 8.300 nan 0.000 0.472 188 T N 0.842 115.504 114.554 0.179 0.000 2.708 188 T HA -0.201 4.149 4.350 -0.000 0.000 0.266 188 T C 1.824 176.465 174.700 -0.098 0.000 1.037 188 T CA 1.081 63.221 62.100 0.066 0.000 1.146 188 T CB -0.533 68.410 68.868 0.124 0.000 0.865 188 T HN 0.047 nan 8.240 nan 0.000 0.435 189 L N 1.216 122.311 121.223 -0.213 0.000 2.083 189 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 189 L C 2.506 179.139 176.870 -0.396 0.000 1.083 189 L CA 1.599 56.191 54.840 -0.413 0.000 0.752 189 L CB -0.897 40.905 42.059 -0.428 0.000 0.899 189 L HN 0.113 nan 8.230 nan 0.000 0.433 190 S N -0.707 114.928 115.700 -0.107 0.000 2.382 190 S HA -0.150 4.320 4.470 -0.000 0.000 0.228 190 S C 1.939 176.455 174.600 -0.140 0.000 1.027 190 S CA 0.981 59.177 58.200 -0.007 0.000 0.991 190 S CB -0.219 63.164 63.200 0.306 0.000 0.823 190 S HN 0.362 nan 8.310 nan 0.000 0.469 191 K N 0.995 121.346 120.400 -0.082 0.000 2.057 191 K HA 0.048 4.368 4.320 -0.000 0.000 0.206 191 K C 2.085 178.596 176.600 -0.148 0.000 1.050 191 K CA 0.814 57.056 56.287 -0.075 0.000 0.935 191 K CB -0.812 31.676 32.500 -0.021 0.000 0.715 191 K HN 0.271 nan 8.250 nan 0.000 0.439 192 V N 1.709 121.496 119.914 -0.212 0.000 2.453 192 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 192 V C 2.007 177.903 176.094 -0.330 0.000 1.048 192 V CA 1.419 63.584 62.300 -0.225 0.000 1.049 192 V CB -0.213 31.477 31.823 -0.221 0.000 0.672 192 V HN 0.194 nan 8.190 nan 0.000 0.457 193 K N -0.094 119.948 120.400 -0.595 0.000 2.379 193 K HA 0.218 4.538 4.320 -0.000 0.000 0.194 193 K C 1.364 177.535 176.600 -0.716 0.000 1.031 193 K CA 0.821 56.601 56.287 -0.845 0.000 1.037 193 K CB 0.324 31.737 32.500 -1.812 0.000 0.824 193 K HN 0.544 nan 8.250 nan 0.000 0.516 194 G N 1.796 110.319 108.800 -0.461 0.000 2.204 194 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.244 194 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.244 194 G C -0.588 174.321 174.900 0.016 0.000 1.062 194 G CA -0.246 44.748 45.100 -0.177 0.000 0.798 194 G HN 0.057 nan 8.290 nan 0.000 0.496 195 W N -0.154 121.193 121.300 0.078 0.000 2.639 195 W HA 0.655 5.315 4.660 -0.000 0.000 0.347 195 W C 0.435 177.019 176.519 0.108 0.000 1.067 195 W CA -1.678 55.742 57.345 0.125 0.000 1.218 195 W CB 1.104 30.730 29.460 0.278 0.000 1.393 195 W HN 0.002 nan 8.180 nan 0.000 0.557 196 K N 1.658 122.251 120.400 0.323 0.000 2.234 196 K HA 0.555 4.875 4.320 -0.000 0.000 0.277 196 K C -0.297 176.446 176.600 0.238 0.000 1.038 196 K CA -0.180 56.226 56.287 0.197 0.000 0.888 196 K CB 1.511 34.072 32.500 0.102 0.000 1.091 196 K HN 0.228 nan 8.250 nan 0.000 0.467 197 S N 0.821 116.657 115.700 0.227 0.000 2.627 197 S HA 0.863 5.333 4.470 -0.000 0.000 0.283 197 S C -1.239 173.471 174.600 0.184 0.000 1.127 197 S CA -0.852 57.513 58.200 0.275 0.000 0.863 197 S CB 2.060 65.501 63.200 0.402 0.000 1.121 197 S HN 0.733 nan 8.310 nan 0.000 0.479 198 A N 0.693 123.663 122.820 0.251 0.000 2.557 198 A HA 0.928 5.248 4.320 -0.000 0.000 0.292 198 A C -1.336 176.445 177.584 0.327 0.000 1.139 198 A CA -0.746 51.418 52.037 0.212 0.000 0.665 198 A CB 1.454 20.503 19.000 0.082 0.000 1.285 198 A HN 0.647 nan 8.150 nan 0.000 0.433 199 T N -0.143 114.583 114.554 0.286 0.000 3.097 199 T HA 0.571 4.921 4.350 -0.000 0.000 0.332 199 T C -1.528 173.275 174.700 0.171 0.000 1.269 199 T CA -0.355 61.895 62.100 0.249 0.000 1.076 199 T CB 1.545 70.570 68.868 0.261 0.000 1.209 199 T HN 1.049 nan 8.240 nan 0.000 0.474 200 V N 3.659 123.687 119.914 0.190 0.000 2.656 200 V HA 0.665 4.785 4.120 -0.000 0.000 0.307 200 V C -0.834 175.435 176.094 0.291 0.000 1.051 200 V CA -0.829 61.568 62.300 0.161 0.000 0.893 200 V CB 1.866 33.742 31.823 0.088 0.000 0.999 200 V HN 0.708 nan 8.190 nan 0.000 0.426 201 L N 3.861 125.221 121.223 0.229 0.000 2.354 201 L HA 0.697 5.037 4.340 -0.000 0.000 0.269 201 L C -0.733 176.268 176.870 0.218 0.000 1.005 201 L CA -1.010 53.934 54.840 0.174 0.000 0.819 201 L CB 2.318 44.439 42.059 0.103 0.000 1.311 201 L HN 0.320 nan 8.230 nan 0.000 0.423 202 V N 2.781 122.754 119.914 0.098 0.000 2.407 202 V HA 0.213 4.332 4.120 -0.000 0.000 0.278 202 V C 0.164 176.251 176.094 -0.013 0.000 1.037 202 V CA -0.675 61.657 62.300 0.053 0.000 0.900 202 V CB 1.813 33.625 31.823 -0.017 0.000 0.983 202 V HN 0.416 nan 8.190 nan 0.000 0.459 203 V N 5.486 125.377 119.914 -0.037 0.000 2.397 203 V HA 0.093 4.213 4.120 -0.000 0.000 0.262 203 V C 1.240 177.309 176.094 -0.042 0.000 1.047 203 V CA 0.725 63.005 62.300 -0.033 0.000 1.003 203 V CB 0.773 32.574 31.823 -0.036 0.000 1.037 203 V HN 1.103 nan 8.190 nan 0.000 0.480 204 S N 1.669 117.352 115.700 -0.027 0.000 2.540 204 S HA 0.240 4.710 4.470 -0.000 0.000 0.218 204 S C 0.114 174.708 174.600 -0.011 0.000 0.977 204 S CA -0.198 57.989 58.200 -0.021 0.000 0.918 204 S CB 0.220 63.409 63.200 -0.017 0.000 0.806 204 S HN 0.744 nan 8.310 nan 0.000 0.496 205 D N 0.304 120.696 120.400 -0.013 0.000 2.648 205 D HA 0.350 4.990 4.640 -0.000 0.000 0.244 205 D C -2.154 174.131 176.300 -0.025 0.000 1.244 205 D CA -0.385 53.608 54.000 -0.012 0.000 0.772 205 D CB 1.386 42.186 40.800 0.001 0.000 1.379 205 D HN -0.006 nan 8.370 nan 0.000 0.428 206 N N 2.957 121.640 118.700 -0.028 0.000 2.540 206 N HA 0.228 4.967 4.740 -0.000 0.000 0.275 206 N C 0.269 175.764 175.510 -0.025 0.000 1.053 206 N CA -0.304 52.722 53.050 -0.040 0.000 0.876 206 N CB 1.217 39.670 38.487 -0.056 0.000 1.284 206 N HN 0.475 nan 8.380 nan 0.000 0.518 207 L N 1.710 122.926 121.223 -0.010 0.000 2.551 207 L HA 0.080 4.420 4.340 -0.000 0.000 0.228 207 L C 1.902 178.782 176.870 0.017 0.000 1.153 207 L CA 0.638 55.483 54.840 0.009 0.000 0.851 207 L CB -0.096 41.996 42.059 0.055 0.000 0.959 207 L HN 0.486 nan 8.230 nan 0.000 0.451 208 A N -0.725 122.092 122.820 -0.005 0.000 2.195 208 A HA 0.032 4.351 4.320 -0.000 0.000 0.210 208 A C 1.273 178.851 177.584 -0.011 0.000 1.165 208 A CA 0.150 52.182 52.037 -0.008 0.000 0.806 208 A CB 0.061 19.040 19.000 -0.036 0.000 0.847 208 A HN 0.092 nan 8.150 nan 0.000 0.482 215 T N 2.799 117.355 114.554 0.004 0.000 2.788 215 T HA 0.279 4.628 4.350 -0.000 0.000 0.287 215 T C 1.221 175.923 174.700 0.004 0.000 1.007 215 T CA 0.139 62.242 62.100 0.005 0.000 1.005 215 T CB 1.300 70.172 68.868 0.007 0.000 1.012 215 T HN 0.850 nan 8.240 nan 0.000 0.530 216 K N 0.723 121.125 120.400 0.004 0.000 2.057 216 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 216 K C 1.990 178.595 176.600 0.008 0.000 1.049 216 K CA 1.870 58.159 56.287 0.004 0.000 0.931 216 K CB -0.436 32.066 32.500 0.003 0.000 0.714 216 K HN 0.880 nan 8.250 nan 0.000 0.440 217 E N 1.495 121.701 120.200 0.011 0.000 2.072 217 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 217 E C 1.835 178.448 176.600 0.021 0.000 0.985 217 E CA 1.086 57.495 56.400 0.016 0.000 0.801 217 E CB -0.216 29.493 29.700 0.015 0.000 0.750 217 E HN 0.471 nan 8.360 nan 0.000 0.452 218 E N 0.473 120.683 120.200 0.017 0.000 2.085 218 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 218 E C 2.062 178.673 176.600 0.018 0.000 0.994 218 E CA 1.199 57.610 56.400 0.018 0.000 0.801 218 E CB -0.118 29.588 29.700 0.011 0.000 0.743 218 E HN 0.214 nan 8.360 nan 0.000 0.453 219 L N 1.330 122.560 121.223 0.011 0.000 2.027 219 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 219 L C 2.242 179.129 176.870 0.028 0.000 1.074 219 L CA 1.869 56.714 54.840 0.008 0.000 0.745 219 L CB -0.305 41.752 42.059 -0.004 0.000 0.898 219 L HN 0.044 nan 8.230 nan 0.000 0.433 220 E N -0.569 119.648 120.200 0.029 0.000 2.110 220 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 220 E C 2.238 178.879 176.600 0.067 0.000 0.988 220 E CA 1.360 57.785 56.400 0.041 0.000 0.804 220 E CB -0.089 29.628 29.700 0.028 0.000 0.745 220 E HN 0.476 nan 8.360 nan 0.000 0.458 221 K N 0.011 120.450 120.400 0.064 0.000 2.097 221 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 221 K C 2.294 178.973 176.600 0.131 0.000 1.050 221 K CA 1.351 57.687 56.287 0.081 0.000 0.938 221 K CB -0.165 32.373 32.500 0.064 0.000 0.718 221 K HN -0.006 nan 8.250 nan 0.000 0.442 222 S N -0.008 115.769 115.700 0.129 0.000 2.368 222 S HA -0.090 4.379 4.470 -0.000 0.000 0.224 222 S C 1.897 176.713 174.600 0.359 0.000 1.029 222 S CA 1.183 59.505 58.200 0.204 0.000 0.988 222 S CB -0.155 63.067 63.200 0.036 0.000 0.838 222 S HN 0.202 nan 8.310 nan 0.000 0.462 223 V N 2.482 122.542 119.914 0.243 0.000 2.295 223 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 223 V C 2.644 178.954 176.094 0.361 0.000 1.049 223 V CA 1.837 64.313 62.300 0.293 0.000 1.024 223 V CB -0.548 31.343 31.823 0.113 0.000 0.648 223 V HN 0.507 nan 8.190 nan 0.000 0.447 224 M N -0.444 119.285 119.600 0.214 0.000 2.086 224 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 224 M C 2.060 178.426 176.300 0.111 0.000 1.067 224 M CA 1.761 57.148 55.300 0.145 0.000 1.116 224 M CB -1.322 31.333 32.600 0.092 0.000 1.348 224 M HN 0.376 nan 8.290 nan 0.000 0.407 225 D N -0.098 120.383 120.400 0.136 0.000 2.144 225 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 225 D C 1.982 178.234 176.300 -0.080 0.000 0.984 225 D CA 1.630 55.666 54.000 0.061 0.000 0.834 225 D CB -0.515 40.366 40.800 0.134 0.000 0.955 225 D HN 0.462 nan 8.370 nan 0.000 0.465 226 G N 0.623 109.441 108.800 0.029 0.000 2.421 226 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.217 226 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.217 226 G C 1.709 176.334 174.900 -0.458 0.000 1.143 226 G CA 0.845 45.772 45.100 -0.288 0.000 0.784 226 G HN 0.368 nan 8.290 nan 0.000 0.541 227 A N 1.029 123.688 122.820 -0.268 0.000 1.933 227 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 227 A C 2.279 179.641 177.584 -0.369 0.000 1.175 227 A CA 1.885 53.690 52.037 -0.387 0.000 0.628 227 A CB -0.310 18.655 19.000 -0.058 0.000 0.814 227 A HN 0.376 nan 8.150 nan 0.000 0.444 228 K N -0.327 119.915 120.400 -0.264 0.000 2.057 228 K HA -0.047 4.273 4.320 -0.000 0.000 0.207 228 K C 2.304 178.725 176.600 -0.298 0.000 1.049 228 K CA 1.119 57.285 56.287 -0.201 0.000 0.931 228 K CB -0.314 32.139 32.500 -0.078 0.000 0.714 228 K HN 0.439 nan 8.250 nan 0.000 0.440 229 A N 0.968 123.497 122.820 -0.485 0.000 1.933 229 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 229 A C 2.357 179.701 177.584 -0.400 0.000 1.175 229 A CA 1.322 52.998 52.037 -0.601 0.000 0.628 229 A CB -0.562 17.594 19.000 -1.407 0.000 0.814 229 A HN 0.066 nan 8.150 nan 0.000 0.444 230 V N 0.042 119.720 119.914 -0.393 0.000 2.307 230 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 230 V C 2.529 178.455 176.094 -0.281 0.000 1.045 230 V CA 1.851 63.999 62.300 -0.254 0.000 1.024 230 V CB -0.755 30.853 31.823 -0.358 0.000 0.651 230 V HN 0.563 nan 8.190 nan 0.000 0.449 231 L N -0.164 120.797 121.223 -0.437 0.000 2.131 231 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 231 L C 2.334 178.963 176.870 -0.401 0.000 1.092 231 L CA 1.336 55.796 54.840 -0.634 0.000 0.759 231 L CB -0.694 40.540 42.059 -1.375 0.000 0.903 231 L HN 0.354 nan 8.230 nan 0.000 0.435 232 D N -0.612 119.671 120.400 -0.194 0.000 2.097 232 D HA -0.147 4.492 4.640 -0.000 0.000 0.195 232 D C 2.190 178.476 176.300 -0.024 0.000 0.989 232 D CA 1.644 55.663 54.000 0.031 0.000 0.827 232 D CB -0.218 40.578 40.800 -0.006 0.000 0.966 232 D HN 0.220 nan 8.370 nan 0.000 0.456 233 T N 1.082 115.590 114.554 -0.076 0.000 2.746 233 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 233 T C 2.164 176.833 174.700 -0.051 0.000 1.039 233 T CA 0.436 62.502 62.100 -0.055 0.000 1.142 233 T CB -0.256 68.582 68.868 -0.050 0.000 0.866 233 T HN 0.111 nan 8.240 nan 0.000 0.444 234 L N 1.242 122.419 121.223 -0.076 0.000 2.201 234 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 234 L C 2.446 179.292 176.870 -0.039 0.000 1.105 234 L CA 1.343 56.143 54.840 -0.068 0.000 0.775 234 L CB -0.483 41.516 42.059 -0.100 0.000 0.913 234 L HN 0.444 nan 8.230 nan 0.000 0.440 235 T N -4.726 109.823 114.554 -0.007 0.000 3.134 235 T HA 0.139 4.488 4.350 -0.000 0.000 0.260 235 T C 0.813 175.530 174.700 0.029 0.000 1.027 235 T CA 0.019 62.142 62.100 0.037 0.000 0.913 235 T CB -0.037 68.912 68.868 0.136 0.000 1.046 235 T HN 0.241 nan 8.240 nan 0.000 0.553 236 S N 0.000 115.705 115.700 0.008 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.200 58.200 0.000 0.000 1.107 236 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517