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 3ipv_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEETSFVFSK FKPLEPNLIL QGDALVTVAG VLQLTNVDSN GVPEPSSLGR DATA SEQUENCE ATYSAPINIW DSATGLVASF ATSFRFTIYA PNIATIADGL AFFLAPVASA DATA SEQUENCE PDSGGGFLGL FDSAVGDTTY QTVAVEFDTY ENTVFTDPPY THIGFDVNSI DATA SEQUENCE SSIKTVKWSL ANGEAAKVLI TYNSAVKLLV ASLVYPSSKT SFILADIVDL DATA SEQUENCE SSVLPEWVRV GFSAATGASK GYIETHDVFS WSFASKLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.031 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 E N 1.800 122.019 120.200 0.031 0.000 2.167 2 E HA 0.482 4.832 4.350 0.001 0.000 0.284 2 E C -0.578 176.049 176.600 0.044 0.000 1.016 2 E CA -0.002 56.422 56.400 0.041 0.000 0.817 2 E CB 1.356 31.068 29.700 0.020 0.000 1.080 2 E HN 0.610 nan 8.360 nan 0.000 0.397 3 E N 1.129 121.367 120.200 0.063 0.000 2.293 3 E HA 0.500 4.851 4.350 0.001 0.000 0.270 3 E C -0.934 175.730 176.600 0.108 0.000 0.879 3 E CA -0.709 55.732 56.400 0.068 0.000 0.756 3 E CB 2.202 31.926 29.700 0.040 0.000 1.208 3 E HN 0.172 nan 8.360 nan 0.000 0.428 4 T N 1.315 115.952 114.554 0.138 0.000 2.879 4 T HA 0.496 4.847 4.350 0.001 0.000 0.290 4 T C -0.940 173.852 174.700 0.153 0.000 0.993 4 T CA -0.781 61.440 62.100 0.201 0.000 0.975 4 T CB 1.297 70.349 68.868 0.307 0.000 0.981 4 T HN 0.505 nan 8.240 nan 0.000 0.439 5 S N 2.268 118.018 115.700 0.083 0.000 2.588 5 S HA 0.950 5.421 4.470 0.001 0.000 0.275 5 S C -1.314 173.211 174.600 -0.126 0.000 1.130 5 S CA -0.993 57.138 58.200 -0.116 0.000 0.855 5 S CB 1.589 64.703 63.200 -0.144 0.000 1.116 5 S HN 0.755 nan 8.310 nan 0.000 0.472 6 F N -1.484 118.295 119.950 -0.284 0.000 2.693 6 F HA 0.835 5.362 4.527 -0.001 0.000 0.309 6 F C -1.774 173.802 175.800 -0.375 0.000 1.129 6 F CA -1.219 56.527 58.000 -0.424 0.000 0.948 6 F CB 1.089 39.616 39.000 -0.788 0.000 1.315 6 F HN 0.478 nan 8.300 nan 0.000 0.447 7 V N 1.911 121.712 119.914 -0.189 0.000 2.577 7 V HA 0.475 4.596 4.120 0.001 0.000 0.303 7 V C -1.390 174.596 176.094 -0.179 0.000 1.042 7 V CA -0.692 61.535 62.300 -0.121 0.000 0.872 7 V CB 1.899 33.673 31.823 -0.082 0.000 0.998 7 V HN 0.677 nan 8.190 nan 0.000 0.423 8 F N 2.400 122.372 119.950 0.035 0.000 2.359 8 F HA 0.340 4.870 4.527 0.004 0.000 0.369 8 F C 1.381 177.085 175.800 -0.160 0.000 1.084 8 F CA -0.048 57.896 58.000 -0.094 0.000 1.096 8 F CB 1.999 40.855 39.000 -0.239 0.000 1.335 8 F HN 0.495 nan 8.300 nan 0.000 0.457 9 S N 2.065 117.787 115.700 0.037 0.000 2.489 9 S HA 0.005 4.476 4.470 0.001 0.000 0.228 9 S C 0.365 174.962 174.600 -0.004 0.000 0.995 9 S CA 0.785 59.004 58.200 0.032 0.000 0.934 9 S CB -0.202 63.017 63.200 0.031 0.000 0.771 9 S HN 0.636 nan 8.310 nan 0.000 0.522 10 K N -1.304 119.057 120.400 -0.064 0.000 2.556 10 K HA 0.570 4.891 4.320 0.001 0.000 0.289 10 K C -1.339 175.134 176.600 -0.212 0.000 1.040 10 K CA -0.809 55.407 56.287 -0.117 0.000 0.894 10 K CB 0.092 32.628 32.500 0.061 0.000 1.547 10 K HN -0.059 nan 8.250 nan 0.000 0.417 11 F N 0.327 120.428 119.950 0.252 0.000 2.541 11 F HA 0.620 5.147 4.527 0.001 0.000 0.331 11 F C -0.102 175.803 175.800 0.176 0.000 1.057 11 F CA -0.630 57.505 58.000 0.226 0.000 0.975 11 F CB 1.968 41.047 39.000 0.132 0.000 1.246 11 F HN 0.224 nan 8.300 nan 0.000 0.484 12 K N 1.290 121.914 120.400 0.373 0.000 2.375 12 K HA 0.358 4.679 4.320 0.001 0.000 0.249 12 K C -2.269 174.440 176.600 0.181 0.000 0.942 12 K CA -1.691 54.735 56.287 0.231 0.000 0.806 12 K CB 2.093 34.707 32.500 0.190 0.000 1.227 12 K HN 0.132 nan 8.250 nan 0.000 0.430 13 P HA -0.216 nan 4.420 nan 0.000 0.216 13 P C -0.072 177.278 177.300 0.083 0.000 1.157 13 P CA 1.054 64.209 63.100 0.092 0.000 0.880 13 P CB 0.218 31.963 31.700 0.074 0.000 0.791 14 L N -0.042 121.234 121.223 0.088 0.000 2.270 14 L HA 0.330 4.671 4.340 0.001 0.000 0.286 14 L C -0.245 176.693 176.870 0.113 0.000 1.059 14 L CA -0.224 54.664 54.840 0.080 0.000 0.839 14 L CB 0.001 42.098 42.059 0.063 0.000 1.221 14 L HN -0.237 nan 8.230 nan 0.000 0.431 15 E N 6.559 126.831 120.200 0.121 0.000 2.873 15 E HA 0.402 4.753 4.350 0.001 0.000 0.232 15 E C -2.140 174.533 176.600 0.122 0.000 1.123 15 E CA -1.460 55.046 56.400 0.176 0.000 0.809 15 E CB 0.934 30.777 29.700 0.237 0.000 1.366 15 E HN 0.430 nan 8.360 nan 0.000 0.400 16 P HA -0.031 nan 4.420 nan 0.000 0.242 16 P C 0.094 177.394 177.300 -0.001 0.000 1.197 16 P CA 0.414 63.532 63.100 0.030 0.000 0.765 16 P CB 0.275 31.983 31.700 0.013 0.000 0.936 17 N N -0.332 118.396 118.700 0.046 0.000 2.322 17 N HA 0.055 4.796 4.740 0.001 0.000 0.194 17 N C -0.075 175.442 175.510 0.013 0.000 1.126 17 N CA -0.171 52.846 53.050 -0.055 0.000 0.845 17 N CB -0.434 38.051 38.487 -0.004 0.000 0.976 17 N HN 0.127 nan 8.380 nan 0.000 0.475 18 L N 1.087 122.369 121.223 0.097 0.000 2.325 18 L HA 0.527 4.868 4.340 0.001 0.000 0.281 18 L C -0.898 175.963 176.870 -0.014 0.000 1.004 18 L CA -0.751 54.124 54.840 0.057 0.000 0.823 18 L CB 1.470 43.563 42.059 0.056 0.000 1.236 18 L HN -0.013 nan 8.230 nan 0.000 0.415 19 I N 6.063 126.606 120.570 -0.045 0.000 2.322 19 I HA 0.227 4.398 4.170 0.001 0.000 0.292 19 I C -0.422 175.667 176.117 -0.046 0.000 1.060 19 I CA -0.112 61.158 61.300 -0.050 0.000 1.309 19 I CB 0.451 38.414 38.000 -0.063 0.000 1.415 19 I HN 0.383 nan 8.210 nan 0.000 0.492 20 L N 7.472 128.668 121.223 -0.045 0.000 2.292 20 L HA 0.433 4.774 4.340 0.001 0.000 0.284 20 L C -0.105 176.739 176.870 -0.043 0.000 1.065 20 L CA -0.359 54.450 54.840 -0.052 0.000 0.806 20 L CB 0.737 42.763 42.059 -0.055 0.000 1.175 20 L HN 0.590 nan 8.230 nan 0.000 0.431 21 Q N 1.485 121.259 119.800 -0.044 0.000 2.377 21 Q HA 0.636 4.977 4.340 0.001 0.000 0.271 21 Q C 0.434 176.406 176.000 -0.045 0.000 1.077 21 Q CA -0.200 55.578 55.803 -0.041 0.000 0.820 21 Q CB 2.495 31.210 28.738 -0.038 0.000 1.347 21 Q HN 0.812 nan 8.270 nan 0.000 0.444 22 G N 1.962 110.736 108.800 -0.042 0.000 2.550 22 G HA2 -0.310 3.651 3.960 0.001 0.000 0.277 22 G HA3 -0.310 3.651 3.960 0.001 0.000 0.277 22 G C -0.071 174.809 174.900 -0.033 0.000 1.190 22 G CA 0.317 45.393 45.100 -0.040 0.000 0.971 22 G HN 0.740 nan 8.290 nan 0.000 0.559 23 D N 1.911 122.293 120.400 -0.031 0.000 2.340 23 D HA 0.414 5.055 4.640 0.001 0.000 0.220 23 D C 1.465 177.748 176.300 -0.028 0.000 1.039 23 D CA 0.936 54.923 54.000 -0.021 0.000 0.866 23 D CB -0.234 40.561 40.800 -0.009 0.000 0.913 23 D HN 0.880 nan 8.370 nan 0.000 0.523 24 A N 1.040 123.833 122.820 -0.045 0.000 2.520 24 A HA 0.404 4.725 4.320 0.001 0.000 0.245 24 A C 0.026 177.572 177.584 -0.062 0.000 1.072 24 A CA 0.006 52.003 52.037 -0.067 0.000 0.761 24 A CB -0.210 18.735 19.000 -0.093 0.000 1.004 24 A HN 0.268 nan 8.150 nan 0.000 0.499 25 L N 0.708 121.891 121.223 -0.066 0.000 2.465 25 L HA 0.810 5.151 4.340 0.001 0.000 0.257 25 L C -0.921 175.916 176.870 -0.054 0.000 0.988 25 L CA -0.861 53.952 54.840 -0.046 0.000 0.827 25 L CB 1.453 43.502 42.059 -0.016 0.000 1.397 25 L HN 0.288 nan 8.230 nan 0.000 0.410 26 V N 0.988 120.888 119.914 -0.023 0.000 2.435 26 V HA 0.681 4.802 4.120 0.001 0.000 0.290 26 V C 0.692 176.818 176.094 0.055 0.000 1.030 26 V CA 0.206 62.514 62.300 0.014 0.000 0.881 26 V CB 1.593 33.451 31.823 0.059 0.000 0.983 26 V HN 1.089 nan 8.190 nan 0.000 0.445 27 T N 1.189 115.790 114.554 0.077 0.000 2.788 27 T HA 0.299 4.650 4.350 0.001 0.000 0.280 27 T C 1.444 176.198 174.700 0.091 0.000 0.984 27 T CA 0.068 62.214 62.100 0.077 0.000 0.972 27 T CB 1.404 70.321 68.868 0.082 0.000 1.039 27 T HN 0.646 nan 8.240 nan 0.000 0.530 28 V N -1.313 118.646 119.914 0.074 0.000 2.490 28 V HA 0.042 4.163 4.120 0.001 0.000 0.250 28 V C 2.564 178.708 176.094 0.083 0.000 1.061 28 V CA 1.539 63.882 62.300 0.072 0.000 1.064 28 V CB -1.896 29.959 31.823 0.054 0.000 0.670 28 V HN 1.025 nan 8.190 nan 0.000 0.461 29 A N 0.110 122.983 122.820 0.089 0.000 2.252 29 A HA 0.474 4.795 4.320 0.001 0.000 0.207 29 A C 1.955 179.622 177.584 0.137 0.000 1.194 29 A CA 0.881 52.976 52.037 0.096 0.000 0.809 29 A CB -1.066 17.983 19.000 0.081 0.000 0.814 29 A HN 1.808 nan 8.150 nan 0.000 0.482 30 G N -1.686 107.215 108.800 0.169 0.000 2.132 30 G HA2 -0.177 3.784 3.960 0.001 0.000 0.234 30 G HA3 -0.177 3.784 3.960 0.001 0.000 0.234 30 G C 0.042 175.155 174.900 0.354 0.000 0.989 30 G CA 0.093 45.337 45.100 0.240 0.000 0.676 30 G HN 0.799 nan 8.290 nan 0.000 0.522 31 V N 1.004 121.094 119.914 0.294 0.000 2.439 31 V HA 0.637 4.758 4.120 0.001 0.000 0.282 31 V C 0.475 176.661 176.094 0.153 0.000 1.039 31 V CA -0.789 61.698 62.300 0.313 0.000 0.913 31 V CB 1.713 33.697 31.823 0.269 0.000 0.983 31 V HN 0.435 nan 8.190 nan 0.000 0.460 32 L N 5.592 126.825 121.223 0.016 0.000 2.270 32 L HA 0.404 4.745 4.340 0.001 0.000 0.286 32 L C 0.155 176.906 176.870 -0.198 0.000 1.059 32 L CA 0.346 55.008 54.840 -0.296 0.000 0.839 32 L CB 0.679 42.202 42.059 -0.893 0.000 1.221 32 L HN 0.694 nan 8.230 nan 0.000 0.431 33 Q N 5.370 125.106 119.800 -0.107 0.000 2.441 33 Q HA 0.219 4.560 4.340 0.001 0.000 0.234 33 Q C 0.950 176.905 176.000 -0.076 0.000 1.078 33 Q CA -0.242 55.526 55.803 -0.058 0.000 0.907 33 Q CB 1.203 29.940 28.738 -0.002 0.000 1.269 33 Q HN 0.798 nan 8.270 nan 0.000 0.502 34 L N 0.806 121.971 121.223 -0.098 0.000 2.042 34 L HA -0.144 4.197 4.340 0.001 0.000 0.210 34 L C 1.197 178.054 176.870 -0.023 0.000 1.076 34 L CA 1.249 56.036 54.840 -0.088 0.000 0.749 34 L CB -0.491 41.498 42.059 -0.117 0.000 0.893 34 L HN 0.573 nan 8.230 nan 0.000 0.432 35 T N -3.738 110.849 114.554 0.055 0.000 2.932 35 T HA 0.255 4.606 4.350 0.001 0.000 0.289 35 T C -0.105 174.634 174.700 0.065 0.000 1.039 35 T CA -0.862 61.288 62.100 0.084 0.000 1.024 35 T CB 1.432 70.426 68.868 0.209 0.000 1.090 35 T HN 0.034 nan 8.240 nan 0.000 0.496 36 N N 0.386 119.117 118.700 0.051 0.000 2.412 36 N HA 0.324 5.064 4.740 0.001 0.000 0.258 36 N C -0.985 174.554 175.510 0.048 0.000 1.236 36 N CA 0.046 53.119 53.050 0.039 0.000 0.882 36 N CB 0.463 38.970 38.487 0.034 0.000 1.066 36 N HN 0.354 nan 8.380 nan 0.000 0.465 37 V N 1.990 121.930 119.914 0.044 0.000 2.686 37 V HA 0.104 4.224 4.120 0.001 0.000 0.306 37 V C -0.082 176.039 176.094 0.044 0.000 1.065 37 V CA -1.033 61.298 62.300 0.052 0.000 0.894 37 V CB 1.875 33.734 31.823 0.060 0.000 1.004 37 V HN 0.723 nan 8.190 nan 0.000 0.424 38 D N 2.636 123.062 120.400 0.045 0.000 2.398 38 D HA 0.105 4.746 4.640 0.001 0.000 0.264 38 D C 1.444 177.765 176.300 0.035 0.000 1.263 38 D CA 0.200 54.222 54.000 0.036 0.000 1.037 38 D CB 0.732 41.552 40.800 0.034 0.000 1.101 38 D HN 0.292 nan 8.370 nan 0.000 0.551 39 S N -1.420 114.297 115.700 0.029 0.000 2.419 39 S HA -0.142 4.329 4.470 0.001 0.000 0.233 39 S C 1.145 175.759 174.600 0.023 0.000 1.016 39 S CA 1.126 59.341 58.200 0.025 0.000 0.974 39 S CB -0.777 62.436 63.200 0.021 0.000 0.786 39 S HN 0.515 nan 8.310 nan 0.000 0.492 40 N N -0.040 118.676 118.700 0.026 0.000 2.398 40 N HA 0.254 4.995 4.740 0.001 0.000 0.188 40 N C 0.987 176.510 175.510 0.022 0.000 1.122 40 N CA 0.429 53.492 53.050 0.022 0.000 0.866 40 N CB 0.373 38.876 38.487 0.027 0.000 0.970 40 N HN 0.426 nan 8.380 nan 0.000 0.462 41 G N 0.107 108.927 108.800 0.033 0.000 2.157 41 G HA2 -0.260 3.700 3.960 0.001 0.000 0.248 41 G HA3 -0.260 3.700 3.960 0.001 0.000 0.248 41 G C -0.048 174.916 174.900 0.107 0.000 0.979 41 G CA -0.142 44.983 45.100 0.041 0.000 0.650 41 G HN 0.153 nan 8.290 nan 0.000 0.529 42 V N 3.240 123.214 119.914 0.100 0.000 2.439 42 V HA 0.352 4.472 4.120 0.001 0.000 0.271 42 V C -0.825 175.323 176.094 0.091 0.000 1.040 42 V CA -1.041 61.330 62.300 0.117 0.000 1.002 42 V CB 0.857 32.729 31.823 0.082 0.000 1.000 42 V HN 0.300 nan 8.190 nan 0.000 0.477 43 P HA 0.208 nan 4.420 nan 0.000 0.272 43 P C -0.562 176.766 177.300 0.047 0.000 1.230 43 P CA -0.190 62.947 63.100 0.062 0.000 0.788 43 P CB 1.103 32.824 31.700 0.034 0.000 0.949 44 E N 1.624 121.854 120.200 0.049 0.000 2.244 44 E HA 0.467 4.818 4.350 0.001 0.000 0.266 44 E C -2.225 174.404 176.600 0.049 0.000 0.914 44 E CA -2.169 54.257 56.400 0.044 0.000 0.794 44 E CB 1.224 30.947 29.700 0.038 0.000 1.210 44 E HN 0.378 nan 8.360 nan 0.000 0.414 45 P HA 0.139 nan 4.420 nan 0.000 0.279 45 P C -0.437 176.884 177.300 0.034 0.000 1.276 45 P CA -0.350 62.778 63.100 0.046 0.000 0.801 45 P CB 0.535 32.263 31.700 0.046 0.000 1.127 46 S N -2.774 112.941 115.700 0.026 0.000 3.635 46 S HA -0.131 4.340 4.470 0.001 0.000 0.328 46 S C 0.368 174.979 174.600 0.018 0.000 1.135 46 S CA 1.109 59.318 58.200 0.016 0.000 0.942 46 S CB -2.023 61.184 63.200 0.011 0.000 0.930 46 S HN 0.799 nan 8.310 nan 0.000 0.512 47 S N -0.049 115.667 115.700 0.028 0.000 2.578 47 S HA 0.895 5.366 4.470 0.001 0.000 0.301 47 S C -0.774 173.831 174.600 0.008 0.000 1.091 47 S CA -0.626 57.588 58.200 0.023 0.000 1.032 47 S CB 1.603 64.829 63.200 0.043 0.000 1.064 47 S HN 0.835 nan 8.310 nan 0.000 0.508 48 L N 2.635 123.850 121.223 -0.013 0.000 2.565 48 L HA 0.847 5.188 4.340 0.001 0.000 0.261 48 L C -0.649 176.189 176.870 -0.053 0.000 0.932 48 L CA 0.267 55.081 54.840 -0.043 0.000 0.878 48 L CB 1.464 43.496 42.059 -0.045 0.000 1.333 48 L HN 0.813 nan 8.230 nan 0.000 0.409 49 G N 3.548 112.304 108.800 -0.074 0.000 2.718 49 G HA2 0.809 4.770 3.960 0.001 0.000 0.295 49 G HA3 0.809 4.770 3.960 0.001 0.000 0.295 49 G C -1.909 172.943 174.900 -0.080 0.000 1.421 49 G CA -0.905 44.154 45.100 -0.069 0.000 0.902 49 G HN 0.671 nan 8.290 nan 0.000 0.501 50 R N -0.564 119.900 120.500 -0.060 0.000 2.739 50 R HA 0.819 5.160 4.340 0.001 0.000 0.271 50 R C -1.260 175.021 176.300 -0.031 0.000 1.010 50 R CA -1.097 54.992 56.100 -0.018 0.000 0.897 50 R CB 2.417 32.727 30.300 0.016 0.000 1.236 50 R HN 0.960 nan 8.270 nan 0.000 0.466 51 A N 0.881 123.685 122.820 -0.026 0.000 2.402 51 A HA 0.618 4.939 4.320 0.001 0.000 0.291 51 A C -0.645 176.880 177.584 -0.099 0.000 1.051 51 A CA -0.680 51.313 52.037 -0.073 0.000 0.716 51 A CB 1.712 20.631 19.000 -0.135 0.000 1.223 51 A HN 0.748 nan 8.150 nan 0.000 0.425 52 T N -0.678 113.836 114.554 -0.067 0.000 2.907 52 T HA 0.600 4.950 4.350 0.001 0.000 0.292 52 T C -0.475 174.258 174.700 0.056 0.000 1.043 52 T CA -0.588 61.466 62.100 -0.078 0.000 1.003 52 T CB 1.074 69.844 68.868 -0.164 0.000 1.084 52 T HN 0.725 nan 8.240 nan 0.000 0.483 53 Y N 2.339 122.634 120.300 -0.008 0.000 2.610 53 Y HA 0.276 4.826 4.550 -0.001 0.000 0.332 53 Y C 1.857 177.658 175.900 -0.165 0.000 1.201 53 Y CA 0.429 58.417 58.100 -0.186 0.000 1.465 53 Y CB 0.952 39.042 38.460 -0.616 0.000 1.283 53 Y HN 0.944 nan 8.280 nan 0.000 0.563 54 S N 3.907 119.156 115.700 -0.753 0.000 2.428 54 S HA 0.091 4.562 4.470 0.001 0.000 0.230 54 S C 0.821 175.146 174.600 -0.458 0.000 1.014 54 S CA 0.208 58.104 58.200 -0.507 0.000 0.957 54 S CB -0.483 62.474 63.200 -0.405 0.000 0.784 54 S HN 0.796 nan 8.310 nan 0.000 0.499 55 A N 3.274 125.699 122.820 -0.659 0.000 2.362 55 A HA 0.651 4.971 4.320 0.001 0.000 0.276 55 A C -2.520 175.076 177.584 0.020 0.000 1.153 55 A CA -1.790 50.122 52.037 -0.208 0.000 0.813 55 A CB -0.104 18.869 19.000 -0.045 0.000 1.081 55 A HN 0.341 nan 8.150 nan 0.000 0.507 56 P HA 0.254 nan 4.420 nan 0.000 0.267 56 P C -0.803 176.739 177.300 0.404 0.000 1.200 56 P CA 0.216 63.431 63.100 0.193 0.000 0.772 56 P CB 0.382 32.161 31.700 0.131 0.000 0.855 57 I N 2.196 122.980 120.570 0.356 0.000 2.433 57 I HA 0.253 4.424 4.170 0.001 0.000 0.292 57 I C 0.412 176.471 176.117 -0.097 0.000 1.001 57 I CA -0.575 60.860 61.300 0.225 0.000 1.119 57 I CB 1.092 39.157 38.000 0.109 0.000 1.289 57 I HN 0.176 nan 8.210 nan 0.000 0.438 58 N N 5.053 123.374 118.700 -0.632 0.000 2.399 58 N HA 0.121 4.862 4.740 0.001 0.000 0.259 58 N C 0.514 175.745 175.510 -0.465 0.000 1.160 58 N CA 0.336 52.663 53.050 -1.205 0.000 0.946 58 N CB 0.594 38.301 38.487 -1.301 0.000 1.156 58 N HN 0.588 nan 8.380 nan 0.000 0.489 59 I N 3.943 124.311 120.570 -0.337 0.000 3.265 59 I HA 0.276 4.447 4.170 0.001 0.000 0.282 59 I C -0.098 176.114 176.117 0.157 0.000 1.207 59 I CA 0.259 61.548 61.300 -0.019 0.000 1.449 59 I CB 0.170 38.201 38.000 0.053 0.000 1.121 59 I HN 0.527 nan 8.210 nan 0.000 0.442 60 W N -0.638 120.565 121.300 -0.161 0.000 3.025 60 W HA 0.516 5.178 4.660 0.003 0.000 0.343 60 W C -1.849 174.596 176.519 -0.124 0.000 1.246 60 W CA -1.147 56.142 57.345 -0.093 0.000 1.178 60 W CB 0.465 29.908 29.460 -0.028 0.000 1.463 60 W HN -0.107 nan 8.180 nan 0.000 0.578 61 D N 0.411 120.891 120.400 0.133 0.000 2.593 61 D HA 0.286 4.927 4.640 0.001 0.000 0.251 61 D C 0.755 177.094 176.300 0.066 0.000 1.140 61 D CA -0.244 53.718 54.000 -0.063 0.000 0.855 61 D CB 2.672 43.468 40.800 -0.007 0.000 1.267 61 D HN 0.383 nan 8.370 nan 0.000 0.532 62 S N 3.019 118.631 115.700 -0.147 0.000 2.368 62 S HA -0.152 4.319 4.470 0.001 0.000 0.225 62 S C 1.984 176.645 174.600 0.102 0.000 1.030 62 S CA 1.581 59.789 58.200 0.014 0.000 0.999 62 S CB -0.273 62.856 63.200 -0.119 0.000 0.844 62 S HN 0.573 nan 8.310 nan 0.000 0.459 63 A N 0.777 123.626 122.820 0.049 0.000 1.873 63 A HA -0.046 4.275 4.320 0.001 0.000 0.215 63 A C 2.481 180.107 177.584 0.070 0.000 1.186 63 A CA 2.279 54.349 52.037 0.055 0.000 0.616 63 A CB -1.440 17.581 19.000 0.036 0.000 0.823 63 A HN 0.782 nan 8.150 nan 0.000 0.442 64 T N -4.636 109.963 114.554 0.076 0.000 3.054 64 T HA 0.376 4.727 4.350 0.001 0.000 0.259 64 T C 1.550 176.313 174.700 0.106 0.000 1.092 64 T CA 1.151 63.297 62.100 0.077 0.000 1.121 64 T CB -0.023 68.884 68.868 0.064 0.000 0.912 64 T HN 1.709 nan 8.240 nan 0.000 0.489 65 G N 1.577 110.476 108.800 0.166 0.000 2.168 65 G HA2 -0.226 3.735 3.960 0.001 0.000 0.263 65 G HA3 -0.226 3.735 3.960 0.001 0.000 0.263 65 G C 0.035 175.046 174.900 0.185 0.000 0.977 65 G CA 0.371 45.596 45.100 0.208 0.000 0.659 65 G HN 0.654 nan 8.290 nan 0.000 0.533 66 L N 0.184 121.508 121.223 0.168 0.000 2.436 66 L HA 0.591 4.931 4.340 0.001 0.000 0.265 66 L C 0.766 177.757 176.870 0.202 0.000 1.168 66 L CA -0.819 54.105 54.840 0.139 0.000 0.815 66 L CB 1.141 43.257 42.059 0.095 0.000 1.109 66 L HN -0.061 nan 8.230 nan 0.000 0.462 67 V N 0.924 120.941 119.914 0.171 0.000 2.667 67 V HA 0.531 4.652 4.120 0.001 0.000 0.308 67 V C 0.495 176.716 176.094 0.213 0.000 1.048 67 V CA -0.872 61.565 62.300 0.228 0.000 0.928 67 V CB 1.672 33.623 31.823 0.214 0.000 1.004 67 V HN 0.929 nan 8.190 nan 0.000 0.444 68 A N 2.852 125.814 122.820 0.237 0.000 2.445 68 A HA 0.512 4.833 4.320 0.001 0.000 0.242 68 A C 0.502 178.286 177.584 0.332 0.000 1.075 68 A CA 0.090 52.268 52.037 0.235 0.000 0.777 68 A CB 0.134 19.264 19.000 0.218 0.000 1.013 68 A HN 0.772 nan 8.150 nan 0.000 0.493 69 S N 0.200 116.028 115.700 0.214 0.000 2.585 69 S HA 0.743 5.214 4.470 0.001 0.000 0.277 69 S C -0.526 174.207 174.600 0.221 0.000 1.241 69 S CA -0.187 58.104 58.200 0.151 0.000 1.041 69 S CB 0.476 63.678 63.200 0.003 0.000 0.987 69 S HN 0.786 nan 8.310 nan 0.000 0.512 70 F N -0.408 119.575 119.950 0.056 0.000 2.685 70 F HA 0.945 5.473 4.527 0.001 0.000 0.315 70 F C -0.848 174.846 175.800 -0.176 0.000 1.126 70 F CA -1.400 56.514 58.000 -0.144 0.000 0.950 70 F CB 0.963 39.859 39.000 -0.174 0.000 1.360 70 F HN 0.621 nan 8.300 nan 0.000 0.469 71 A N 0.868 123.606 122.820 -0.138 0.000 2.520 71 A HA 0.728 5.048 4.320 0.001 0.000 0.298 71 A C -1.317 176.168 177.584 -0.166 0.000 1.051 71 A CA -0.477 51.469 52.037 -0.151 0.000 0.690 71 A CB 1.585 20.485 19.000 -0.167 0.000 1.281 71 A HN 1.150 nan 8.150 nan 0.000 0.402 72 T N 0.682 115.227 114.554 -0.014 0.000 2.952 72 T HA 0.706 5.057 4.350 0.001 0.000 0.305 72 T C -0.619 174.169 174.700 0.147 0.000 1.064 72 T CA 0.284 62.446 62.100 0.103 0.000 1.008 72 T CB 1.040 70.085 68.868 0.294 0.000 1.078 72 T HN 1.779 nan 8.240 nan 0.000 0.459 73 S N 3.342 119.193 115.700 0.251 0.000 2.566 73 S HA 0.981 5.452 4.470 0.001 0.000 0.298 73 S C -0.989 173.925 174.600 0.522 0.000 1.083 73 S CA -0.788 57.532 58.200 0.200 0.000 0.978 73 S CB 1.463 64.711 63.200 0.081 0.000 1.073 73 S HN 0.899 nan 8.310 nan 0.000 0.491 74 F N -1.574 118.557 119.950 0.303 0.000 2.693 74 F HA 0.745 5.273 4.527 0.001 0.000 0.309 74 F C -0.953 174.977 175.800 0.216 0.000 1.129 74 F CA -1.220 56.982 58.000 0.337 0.000 0.948 74 F CB 1.466 40.696 39.000 0.384 0.000 1.315 74 F HN 0.836 nan 8.300 nan 0.000 0.447 75 R N 2.420 123.176 120.500 0.426 0.000 2.534 75 R HA 0.759 5.100 4.340 0.001 0.000 0.301 75 R C -2.073 174.431 176.300 0.340 0.000 0.961 75 R CA -0.652 55.636 56.100 0.313 0.000 0.871 75 R CB 1.745 32.262 30.300 0.361 0.000 1.170 75 R HN 0.864 nan 8.270 nan 0.000 0.446 76 F N -0.291 119.697 119.950 0.064 0.000 2.613 76 F HA 0.608 5.135 4.527 0.001 0.000 0.310 76 F C -1.591 174.192 175.800 -0.028 0.000 1.085 76 F CA -0.772 57.070 58.000 -0.264 0.000 0.945 76 F CB 2.204 41.074 39.000 -0.216 0.000 1.298 76 F HN 0.229 nan 8.300 nan 0.000 0.455 77 T N 3.717 118.259 114.554 -0.021 0.000 2.841 77 T HA 0.600 4.951 4.350 0.001 0.000 0.283 77 T C -0.677 174.209 174.700 0.311 0.000 1.000 77 T CA -0.420 61.815 62.100 0.225 0.000 0.977 77 T CB 1.539 70.678 68.868 0.451 0.000 0.979 77 T HN 0.592 nan 8.240 nan 0.000 0.446 78 I N 3.344 124.127 120.570 0.354 0.000 2.330 78 I HA 0.351 4.522 4.170 0.001 0.000 0.289 78 I C -1.140 175.115 176.117 0.229 0.000 1.001 78 I CA -0.921 60.545 61.300 0.278 0.000 1.193 78 I CB 1.005 39.240 38.000 0.392 0.000 1.345 78 I HN 0.614 nan 8.210 nan 0.000 0.461 79 Y N 7.318 127.645 120.300 0.046 0.000 2.328 79 Y HA 0.730 5.281 4.550 0.001 0.000 0.337 79 Y C -0.517 175.379 175.900 -0.007 0.000 0.966 79 Y CA -0.939 57.178 58.100 0.028 0.000 1.136 79 Y CB 1.364 39.847 38.460 0.038 0.000 1.170 79 Y HN 0.554 nan 8.280 nan 0.000 0.470 80 A N 8.120 130.489 122.820 -0.752 0.000 2.318 80 A HA 0.575 4.896 4.320 0.001 0.000 0.317 80 A C -2.303 174.724 177.584 -0.928 0.000 1.159 80 A CA -1.904 49.728 52.037 -0.674 0.000 0.799 80 A CB 1.099 19.904 19.000 -0.325 0.000 1.194 80 A HN 0.653 nan 8.150 nan 0.000 0.479 81 P HA -0.061 nan 4.420 nan 0.000 0.220 81 P C 0.055 177.223 177.300 -0.220 0.000 1.148 81 P CA 1.301 64.188 63.100 -0.355 0.000 0.803 81 P CB 0.238 31.862 31.700 -0.127 0.000 0.782 82 N N -0.508 118.057 118.700 -0.225 0.000 2.609 82 N HA 0.136 4.877 4.740 0.001 0.000 0.268 82 N C 0.004 175.401 175.510 -0.188 0.000 1.106 82 N CA -0.450 52.497 53.050 -0.171 0.000 0.823 82 N CB 0.197 38.593 38.487 -0.151 0.000 1.263 82 N HN -0.279 nan 8.380 nan 0.000 0.533 83 I N 2.673 123.146 120.570 -0.162 0.000 3.334 83 I HA 0.088 4.259 4.170 0.001 0.000 0.282 83 I C 1.781 177.823 176.117 -0.125 0.000 1.313 83 I CA 0.576 61.788 61.300 -0.146 0.000 1.396 83 I CB 0.088 38.011 38.000 -0.127 0.000 1.054 83 I HN 0.672 nan 8.210 nan 0.000 0.495 84 A N -0.587 122.155 122.820 -0.129 0.000 2.119 84 A HA -0.001 4.320 4.320 0.001 0.000 0.217 84 A C 1.189 178.666 177.584 -0.177 0.000 1.153 84 A CA 1.362 53.327 52.037 -0.119 0.000 0.692 84 A CB -0.718 18.223 19.000 -0.098 0.000 0.799 84 A HN 0.440 nan 8.150 nan 0.000 0.458 85 T N -0.709 113.671 114.554 -0.291 0.000 3.135 85 T HA 0.594 4.945 4.350 0.001 0.000 0.357 85 T C -0.566 173.865 174.700 -0.447 0.000 1.112 85 T CA -0.446 61.277 62.100 -0.628 0.000 1.290 85 T CB -0.290 67.927 68.868 -1.084 0.000 1.018 85 T HN 0.570 nan 8.240 nan 0.000 0.527 86 I N -0.179 120.328 120.570 -0.105 0.000 2.740 86 I HA 1.042 5.213 4.170 0.001 0.000 0.303 86 I C -0.571 175.704 176.117 0.264 0.000 1.044 86 I CA -1.539 59.790 61.300 0.048 0.000 1.064 86 I CB 2.036 40.044 38.000 0.013 0.000 1.249 86 I HN 0.796 nan 8.210 nan 0.000 0.433 87 A N 3.131 126.083 122.820 0.220 0.000 2.569 87 A HA 0.412 4.733 4.320 0.001 0.000 0.292 87 A C -0.966 176.757 177.584 0.232 0.000 1.032 87 A CA -0.510 51.657 52.037 0.216 0.000 0.669 87 A CB 1.449 20.464 19.000 0.025 0.000 1.290 87 A HN 0.822 nan 8.150 nan 0.000 0.422 88 D N -0.389 120.145 120.400 0.223 0.000 2.531 88 D HA 0.424 5.065 4.640 0.001 0.000 0.263 88 D C 0.889 177.315 176.300 0.210 0.000 1.057 88 D CA 1.703 55.804 54.000 0.168 0.000 0.909 88 D CB 1.523 42.359 40.800 0.060 0.000 1.236 88 D HN 1.399 nan 8.370 nan 0.000 0.494 89 G N 0.581 109.476 108.800 0.157 0.000 2.339 89 G HA2 0.298 4.258 3.960 0.001 0.000 0.275 89 G HA3 0.298 4.258 3.960 0.001 0.000 0.275 89 G C -2.019 172.807 174.900 -0.124 0.000 1.323 89 G CA -0.349 44.880 45.100 0.214 0.000 0.927 89 G HN 0.194 nan 8.290 nan 0.000 0.486 90 L N -2.871 118.354 121.223 0.004 0.000 2.415 90 L HA 1.084 5.425 4.340 0.001 0.000 0.256 90 L C -0.196 176.708 176.870 0.058 0.000 1.010 90 L CA -0.497 54.273 54.840 -0.118 0.000 0.826 90 L CB 1.856 43.768 42.059 -0.244 0.000 1.405 90 L HN 2.246 nan 8.230 nan 0.000 0.410 91 A N 1.316 124.181 122.820 0.076 0.000 2.549 91 A HA 0.756 5.077 4.320 0.001 0.000 0.297 91 A C -1.635 176.142 177.584 0.322 0.000 1.061 91 A CA -0.405 51.781 52.037 0.248 0.000 0.690 91 A CB 1.176 20.264 19.000 0.146 0.000 1.287 91 A HN 0.882 nan 8.150 nan 0.000 0.402 92 F N 2.627 122.747 119.950 0.283 0.000 2.385 92 F HA 0.776 5.303 4.527 0.000 0.000 0.336 92 F C -0.706 175.207 175.800 0.187 0.000 1.100 92 F CA -0.890 57.151 58.000 0.069 0.000 1.116 92 F CB 0.772 39.873 39.000 0.168 0.000 1.166 92 F HN 0.636 nan 8.300 nan 0.000 0.511 93 F N 4.265 123.472 119.950 -1.239 0.000 2.668 93 F HA 0.766 5.294 4.527 0.003 0.000 0.309 93 F C -2.533 172.779 175.800 -0.813 0.000 1.117 93 F CA -1.698 55.855 58.000 -0.746 0.000 0.951 93 F CB 0.951 39.699 39.000 -0.421 0.000 1.323 93 F HN 0.287 nan 8.300 nan 0.000 0.451 94 L N 2.694 123.724 121.223 -0.322 0.000 2.346 94 L HA 1.000 5.341 4.340 0.001 0.000 0.276 94 L C -0.150 176.725 176.870 0.008 0.000 1.006 94 L CA -0.633 54.053 54.840 -0.257 0.000 0.817 94 L CB 1.389 43.328 42.059 -0.200 0.000 1.272 94 L HN 1.134 nan 8.230 nan 0.000 0.421 95 A N 2.811 125.641 122.820 0.015 0.000 2.581 95 A HA 0.964 5.285 4.320 0.001 0.000 0.290 95 A C -2.973 174.645 177.584 0.056 0.000 1.119 95 A CA -1.481 50.610 52.037 0.090 0.000 0.670 95 A CB 1.265 20.380 19.000 0.191 0.000 1.280 95 A HN 0.425 nan 8.150 nan 0.000 0.425 96 P HA 0.213 nan 4.420 nan 0.000 0.270 96 P C 1.075 178.399 177.300 0.040 0.000 1.227 96 P CA -0.169 62.966 63.100 0.059 0.000 0.788 96 P CB 0.432 32.165 31.700 0.055 0.000 0.926 97 V N 1.300 121.238 119.914 0.040 0.000 2.332 97 V HA -0.252 3.869 4.120 0.001 0.000 0.248 97 V C 1.995 178.084 176.094 -0.009 0.000 1.055 97 V CA 2.717 65.024 62.300 0.013 0.000 1.038 97 V CB -1.573 30.253 31.823 0.004 0.000 0.651 97 V HN 0.681 nan 8.190 nan 0.000 0.450 98 A N 0.427 123.242 122.820 -0.008 0.000 2.327 98 A HA 0.211 4.532 4.320 0.001 0.000 0.228 98 A C 1.254 178.831 177.584 -0.011 0.000 1.275 98 A CA 0.556 52.583 52.037 -0.018 0.000 0.875 98 A CB -0.580 18.406 19.000 -0.023 0.000 0.925 98 A HN 0.581 nan 8.150 nan 0.000 0.493 99 S N 0.153 115.855 115.700 0.004 0.000 2.560 99 S HA 0.552 5.023 4.470 0.001 0.000 0.284 99 S C 0.109 174.700 174.600 -0.014 0.000 1.327 99 S CA 0.151 58.353 58.200 0.003 0.000 1.055 99 S CB 0.891 64.108 63.200 0.029 0.000 0.868 99 S HN 1.220 nan 8.310 nan 0.000 0.506 100 A N 3.745 126.538 122.820 -0.044 0.000 2.423 100 A HA 0.855 5.176 4.320 0.001 0.000 0.304 100 A C -2.936 174.587 177.584 -0.102 0.000 1.104 100 A CA -2.246 49.756 52.037 -0.058 0.000 0.757 100 A CB 0.553 19.524 19.000 -0.049 0.000 1.313 100 A HN 0.694 nan 8.150 nan 0.000 0.423 101 P HA 0.238 nan 4.420 nan 0.000 0.268 101 P C -0.739 176.472 177.300 -0.148 0.000 1.205 101 P CA 0.245 63.253 63.100 -0.153 0.000 0.771 101 P CB 0.586 32.214 31.700 -0.121 0.000 0.858 102 D N 0.017 120.300 120.400 -0.196 0.000 2.509 102 D HA 0.226 4.867 4.640 0.001 0.000 0.275 102 D C 0.262 176.465 176.300 -0.162 0.000 1.189 102 D CA -0.347 53.549 54.000 -0.173 0.000 1.098 102 D CB -0.136 40.542 40.800 -0.205 0.000 1.177 102 D HN 0.189 nan 8.370 nan 0.000 0.599 103 S N -0.761 114.813 115.700 -0.209 0.000 2.573 103 S HA 0.450 4.921 4.470 0.001 0.000 0.277 103 S C 0.654 175.256 174.600 0.002 0.000 1.346 103 S CA -0.356 57.722 58.200 -0.203 0.000 1.034 103 S CB 0.881 63.700 63.200 -0.635 0.000 0.879 103 S HN 0.468 nan 8.310 nan 0.000 0.528 104 G N 0.462 109.307 108.800 0.076 0.000 2.582 104 G HA2 0.582 4.543 3.960 0.001 0.000 0.232 104 G HA3 0.582 4.543 3.960 0.001 0.000 0.232 104 G C 0.785 175.822 174.900 0.228 0.000 1.458 104 G CA -0.131 45.035 45.100 0.109 0.000 1.062 104 G HN 1.207 nan 8.290 nan 0.000 0.566 105 G N -0.761 108.104 108.800 0.108 0.000 2.594 105 G HA2 0.028 3.989 3.960 0.001 0.000 0.297 105 G HA3 0.028 3.989 3.960 0.001 0.000 0.297 105 G C 1.434 176.376 174.900 0.070 0.000 1.273 105 G CA 0.936 46.072 45.100 0.059 0.000 0.974 105 G HN 1.777 nan 8.290 nan 0.000 0.552 106 G N -0.893 107.921 108.800 0.024 0.000 2.708 106 G HA2 0.225 4.185 3.960 0.001 0.000 0.210 106 G HA3 0.225 4.185 3.960 0.001 0.000 0.210 106 G C 1.298 176.222 174.900 0.040 0.000 1.141 106 G CA 1.264 46.423 45.100 0.097 0.000 0.788 106 G HN 0.467 nan 8.290 nan 0.000 0.531 107 F N -0.179 119.868 119.950 0.162 0.000 2.780 107 F HA 0.291 4.819 4.527 0.001 0.000 0.299 107 F C 1.564 177.347 175.800 -0.027 0.000 1.146 107 F CA -0.113 57.896 58.000 0.016 0.000 1.428 107 F CB -0.061 38.936 39.000 -0.004 0.000 1.115 107 F HN -0.070 nan 8.300 nan 0.000 0.583 108 L N 0.100 121.386 121.223 0.105 0.000 4.179 108 L HA -0.329 4.012 4.340 0.001 0.000 0.418 108 L C 1.466 178.250 176.870 -0.143 0.000 1.168 108 L CA 0.505 55.328 54.840 -0.027 0.000 0.972 108 L CB -2.313 39.735 42.059 -0.017 0.000 2.005 108 L HN 0.506 nan 8.230 nan 0.000 0.935 109 G N -0.977 107.752 108.800 -0.118 0.000 2.168 109 G HA2 -0.340 3.621 3.960 0.001 0.000 0.263 109 G HA3 -0.340 3.621 3.960 0.001 0.000 0.263 109 G C 0.606 175.252 174.900 -0.423 0.000 0.977 109 G CA 0.618 45.578 45.100 -0.232 0.000 0.659 109 G HN 0.436 nan 8.290 nan 0.000 0.533 110 L N -2.149 118.762 121.223 -0.519 0.000 2.642 110 L HA 0.511 4.851 4.340 0.001 0.000 0.233 110 L C 0.585 176.614 176.870 -1.400 0.000 1.077 110 L CA 0.123 54.353 54.840 -1.016 0.000 0.879 110 L CB 0.263 41.611 42.059 -1.185 0.000 1.151 110 L HN 0.167 nan 8.230 nan 0.000 0.495 111 F N -1.733 117.965 119.950 -0.421 0.000 2.650 111 F HA 0.348 4.876 4.527 0.002 0.000 0.320 111 F C 0.553 176.146 175.800 -0.344 0.000 1.091 111 F CA -0.944 56.673 58.000 -0.638 0.000 0.962 111 F CB 0.853 39.438 39.000 -0.692 0.000 1.363 111 F HN -0.300 nan 8.300 nan 0.000 0.482 112 D N -0.575 119.824 120.400 -0.001 0.000 2.388 112 D HA 0.116 4.757 4.640 0.001 0.000 0.208 112 D C 0.498 176.600 176.300 -0.329 0.000 1.035 112 D CA 0.856 54.725 54.000 -0.218 0.000 0.875 112 D CB 0.720 41.524 40.800 0.006 0.000 0.984 112 D HN 0.465 nan 8.370 nan 0.000 0.508 113 S N -1.154 114.607 115.700 0.101 0.000 2.800 113 S HA 0.580 5.050 4.470 0.001 0.000 0.293 113 S C 0.770 175.574 174.600 0.340 0.000 1.209 113 S CA -0.031 58.389 58.200 0.366 0.000 0.884 113 S CB 1.158 64.493 63.200 0.224 0.000 1.244 113 S HN -0.117 nan 8.310 nan 0.000 0.540 114 A N 0.183 123.193 122.820 0.317 0.000 2.014 114 A HA 0.396 4.716 4.320 0.001 0.000 0.218 114 A C 1.075 178.686 177.584 0.044 0.000 1.163 114 A CA 0.996 53.123 52.037 0.150 0.000 0.652 114 A CB -0.750 18.472 19.000 0.371 0.000 0.808 114 A HN 0.877 nan 8.150 nan 0.000 0.449 115 V N 0.362 120.337 119.914 0.102 0.000 2.775 115 V HA 0.452 4.573 4.120 0.001 0.000 0.299 115 V C 1.088 177.235 176.094 0.089 0.000 1.062 115 V CA 0.047 62.394 62.300 0.079 0.000 1.063 115 V CB 1.158 33.031 31.823 0.083 0.000 0.994 115 V HN 0.437 nan 8.190 nan 0.000 0.483 116 G N 3.279 112.111 108.800 0.053 0.000 2.442 116 G HA2 0.433 4.393 3.960 0.001 0.000 0.249 116 G HA3 0.433 4.393 3.960 0.001 0.000 0.249 116 G C -0.760 174.187 174.900 0.077 0.000 1.263 116 G CA 0.026 45.169 45.100 0.071 0.000 0.846 116 G HN 0.736 nan 8.290 nan 0.000 0.555 117 D N 0.516 120.980 120.400 0.107 0.000 2.591 117 D HA 0.137 4.778 4.640 0.001 0.000 0.222 117 D C 1.499 177.798 176.300 -0.002 0.000 1.360 117 D CA -0.082 53.887 54.000 -0.052 0.000 0.967 117 D CB 0.953 41.533 40.800 -0.367 0.000 1.456 117 D HN 0.361 nan 8.370 nan 0.000 0.588 118 T N -0.029 114.530 114.554 0.008 0.000 2.897 118 T HA -0.158 4.192 4.350 0.001 0.000 0.271 118 T C 1.599 176.317 174.700 0.028 0.000 1.084 118 T CA 1.628 63.752 62.100 0.041 0.000 1.123 118 T CB -0.251 68.634 68.868 0.029 0.000 0.865 118 T HN 0.300 nan 8.240 nan 0.000 0.496 119 T N 0.827 115.344 114.554 -0.061 0.000 2.962 119 T HA 0.002 4.352 4.350 0.001 0.000 0.270 119 T C 1.247 175.928 174.700 -0.031 0.000 1.088 119 T CA 0.820 62.872 62.100 -0.079 0.000 1.127 119 T CB -0.505 68.276 68.868 -0.146 0.000 0.883 119 T HN 0.499 nan 8.240 nan 0.000 0.493 120 Y N 1.581 121.919 120.300 0.063 0.000 2.207 120 Y HA -0.106 4.445 4.550 0.001 0.000 0.287 120 Y C 1.658 177.583 175.900 0.041 0.000 1.156 120 Y CA 0.329 58.464 58.100 0.058 0.000 1.182 120 Y CB -0.775 37.783 38.460 0.163 0.000 0.979 120 Y HN 0.292 nan 8.280 nan 0.000 0.521 121 Q N 0.522 120.455 119.800 0.221 0.000 2.416 121 Q HA -0.217 4.124 4.340 0.001 0.000 0.319 121 Q C -0.131 175.954 176.000 0.141 0.000 1.318 121 Q CA 0.904 56.803 55.803 0.160 0.000 0.915 121 Q CB -2.113 26.703 28.738 0.130 0.000 1.184 121 Q HN 0.499 nan 8.270 nan 0.000 0.444 122 T N -3.311 111.342 114.554 0.165 0.000 2.886 122 T HA 0.689 5.040 4.350 0.001 0.000 0.292 122 T C -0.427 174.365 174.700 0.154 0.000 1.012 122 T CA -0.758 61.399 62.100 0.095 0.000 0.982 122 T CB 2.328 71.140 68.868 -0.094 0.000 1.018 122 T HN 0.027 nan 8.240 nan 0.000 0.451 123 V N 2.453 122.440 119.914 0.122 0.000 2.540 123 V HA 0.895 5.016 4.120 0.001 0.000 0.302 123 V C 0.100 176.288 176.094 0.158 0.000 1.035 123 V CA -0.633 61.752 62.300 0.142 0.000 0.873 123 V CB 1.264 33.139 31.823 0.086 0.000 0.992 123 V HN 1.379 nan 8.190 nan 0.000 0.428 124 A N 3.979 126.929 122.820 0.216 0.000 2.498 124 A HA 0.887 5.208 4.320 0.001 0.000 0.298 124 A C -1.229 176.536 177.584 0.302 0.000 1.075 124 A CA -0.591 51.590 52.037 0.240 0.000 0.714 124 A CB 2.159 21.276 19.000 0.194 0.000 1.299 124 A HN 0.632 nan 8.150 nan 0.000 0.407 125 V N 2.722 122.860 119.914 0.373 0.000 2.311 125 V HA 0.348 4.469 4.120 0.001 0.000 0.275 125 V C 0.058 176.259 176.094 0.179 0.000 1.022 125 V CA -0.319 62.199 62.300 0.362 0.000 0.830 125 V CB 0.674 32.784 31.823 0.477 0.000 1.012 125 V HN 0.990 nan 8.190 nan 0.000 0.452 126 E N 4.173 124.376 120.200 0.006 0.000 2.248 126 E HA 0.650 5.001 4.350 0.001 0.000 0.272 126 E C -1.515 174.827 176.600 -0.431 0.000 1.008 126 E CA -0.707 55.665 56.400 -0.047 0.000 0.856 126 E CB 1.525 31.251 29.700 0.042 0.000 1.120 126 E HN 0.405 nan 8.360 nan 0.000 0.397 127 F N 1.570 121.481 119.950 -0.065 0.000 2.434 127 F HA 0.253 4.780 4.527 0.001 0.000 0.367 127 F C -0.500 175.405 175.800 0.175 0.000 1.093 127 F CA -0.957 56.920 58.000 -0.205 0.000 1.085 127 F CB 1.317 39.916 39.000 -0.668 0.000 1.322 127 F HN 0.445 nan 8.300 nan 0.000 0.452 128 D N 1.363 121.930 120.400 0.278 0.000 2.308 128 D HA 0.294 4.935 4.640 0.001 0.000 0.242 128 D C 0.640 177.052 176.300 0.187 0.000 1.059 128 D CA -0.310 53.748 54.000 0.097 0.000 0.830 128 D CB 1.721 42.325 40.800 -0.328 0.000 1.161 128 D HN 0.506 nan 8.370 nan 0.000 0.494 129 T N 0.540 115.250 114.554 0.259 0.000 3.085 129 T HA 0.185 4.536 4.350 0.001 0.000 0.264 129 T C 0.023 174.865 174.700 0.236 0.000 1.019 129 T CA -0.329 61.892 62.100 0.202 0.000 0.910 129 T CB -0.302 68.705 68.868 0.232 0.000 1.059 129 T HN 0.352 nan 8.240 nan 0.000 0.542 130 Y N 1.388 121.756 120.300 0.114 0.000 2.396 130 Y HA 0.479 5.029 4.550 0.001 0.000 0.332 130 Y C -0.728 175.223 175.900 0.085 0.000 1.034 130 Y CA -1.349 56.809 58.100 0.097 0.000 1.057 130 Y CB 1.771 40.289 38.460 0.096 0.000 1.220 130 Y HN 0.141 nan 8.280 nan 0.000 0.440 131 E N 4.647 124.550 120.200 -0.494 0.000 2.104 131 E HA 0.111 4.462 4.350 0.001 0.000 0.278 131 E C -1.125 175.217 176.600 -0.430 0.000 1.127 131 E CA -0.195 55.995 56.400 -0.350 0.000 0.897 131 E CB 0.125 29.629 29.700 -0.326 0.000 1.043 131 E HN 0.679 nan 8.360 nan 0.000 0.410 132 N N 3.280 121.884 118.700 -0.161 0.000 2.437 132 N HA 0.016 4.757 4.740 0.001 0.000 0.243 132 N C 0.803 176.135 175.510 -0.297 0.000 1.041 132 N CA -0.086 52.784 53.050 -0.301 0.000 0.940 132 N CB 1.500 39.604 38.487 -0.638 0.000 1.133 132 N HN 0.512 nan 8.380 nan 0.000 0.506 133 T N -1.870 112.523 114.554 -0.267 0.000 2.788 133 T HA -0.183 4.167 4.350 0.001 0.000 0.268 133 T C 1.806 176.402 174.700 -0.173 0.000 1.044 133 T CA 0.887 62.872 62.100 -0.192 0.000 1.139 133 T CB -0.421 68.353 68.868 -0.157 0.000 0.867 133 T HN 0.283 nan 8.240 nan 0.000 0.454 134 V N 0.259 120.014 119.914 -0.265 0.000 2.660 134 V HA -0.087 4.034 4.120 0.001 0.000 0.257 134 V C 1.256 177.324 176.094 -0.044 0.000 1.088 134 V CA 1.528 63.686 62.300 -0.237 0.000 1.106 134 V CB -1.000 30.593 31.823 -0.383 0.000 0.686 134 V HN 0.566 nan 8.190 nan 0.000 0.481 135 F N 0.474 120.378 119.950 -0.077 0.000 2.639 135 F HA 0.404 4.932 4.527 0.002 0.000 0.302 135 F C 1.463 177.211 175.800 -0.087 0.000 1.097 135 F CA -0.014 57.935 58.000 -0.084 0.000 1.294 135 F CB -1.118 37.820 39.000 -0.103 0.000 1.027 135 F HN 0.180 nan 8.300 nan 0.000 0.550 136 T N -0.506 114.075 114.554 0.046 0.000 4.543 136 T HA -0.230 4.120 4.350 0.001 0.000 0.313 136 T C -0.010 174.634 174.700 -0.093 0.000 1.051 136 T CA 0.713 62.794 62.100 -0.032 0.000 2.160 136 T CB -1.567 67.287 68.868 -0.023 0.000 1.904 136 T HN 0.169 nan 8.240 nan 0.000 0.924 137 D N 2.547 122.899 120.400 -0.081 0.000 2.525 137 D HA 0.178 4.819 4.640 0.001 0.000 0.235 137 D C -1.332 174.759 176.300 -0.349 0.000 1.137 137 D CA -0.909 52.975 54.000 -0.193 0.000 0.868 137 D CB 0.658 41.428 40.800 -0.051 0.000 1.180 137 D HN 0.250 nan 8.370 nan 0.000 0.465 138 P HA 0.128 nan 4.420 nan 0.000 0.275 138 P C -2.132 174.742 177.300 -0.710 0.000 1.266 138 P CA -1.049 61.630 63.100 -0.702 0.000 0.793 138 P CB 0.094 31.180 31.700 -1.024 0.000 1.074 139 P HA 0.051 nan 4.420 nan 0.000 0.245 139 P C -0.471 176.688 177.300 -0.236 0.000 1.212 139 P CA 0.926 63.810 63.100 -0.361 0.000 0.774 139 P CB -0.335 31.277 31.700 -0.148 0.000 0.999 140 Y N -2.397 117.893 120.300 -0.017 0.000 2.602 140 Y HA 0.580 5.131 4.550 0.001 0.000 0.342 140 Y C 0.557 176.531 175.900 0.123 0.000 1.029 140 Y CA -1.939 56.168 58.100 0.012 0.000 1.080 140 Y CB -0.427 38.034 38.460 0.001 0.000 1.284 140 Y HN -0.322 nan 8.280 nan 0.000 0.485 141 T N 0.360 115.045 114.554 0.219 0.000 2.934 141 T HA 0.331 4.682 4.350 0.001 0.000 0.306 141 T C -0.513 174.407 174.700 0.366 0.000 1.042 141 T CA 0.047 62.226 62.100 0.132 0.000 1.145 141 T CB -0.217 68.484 68.868 -0.278 0.000 0.982 141 T HN 1.056 nan 8.240 nan 0.000 0.544 142 H N 0.586 119.900 119.070 0.406 0.000 3.037 142 H HA 0.507 5.064 4.556 0.002 0.000 0.355 142 H C -1.420 174.146 175.328 0.396 0.000 1.263 142 H CA -1.430 54.871 56.048 0.422 0.000 1.129 142 H CB 0.910 30.833 29.762 0.268 0.000 1.861 142 H HN 0.602 nan 8.280 nan 0.000 0.546 143 I N 1.137 121.850 120.570 0.238 0.000 2.385 143 I HA 0.517 4.688 4.170 0.001 0.000 0.294 143 I C 0.614 176.701 176.117 -0.050 0.000 0.988 143 I CA -0.280 60.929 61.300 -0.151 0.000 1.265 143 I CB 1.719 39.598 38.000 -0.201 0.000 1.388 143 I HN 0.763 nan 8.210 nan 0.000 0.480 144 G N 5.093 113.837 108.800 -0.094 0.000 2.619 144 G HA2 0.678 4.638 3.960 0.001 0.000 0.296 144 G HA3 0.678 4.638 3.960 0.001 0.000 0.296 144 G C -1.403 173.561 174.900 0.107 0.000 1.334 144 G CA -0.359 44.738 45.100 -0.005 0.000 0.934 144 G HN 0.208 nan 8.290 nan 0.000 0.476 145 F N 1.098 121.084 119.950 0.059 0.000 2.404 145 F HA 0.405 4.934 4.527 0.002 0.000 0.354 145 F C -0.411 175.430 175.800 0.068 0.000 1.122 145 F CA -1.743 56.305 58.000 0.079 0.000 1.080 145 F CB 1.933 40.987 39.000 0.091 0.000 1.131 145 F HN 0.143 nan 8.300 nan 0.000 0.471 146 D N 3.144 123.712 120.400 0.281 0.000 2.349 146 D HA 0.391 5.032 4.640 0.001 0.000 0.232 146 D C -0.565 175.846 176.300 0.186 0.000 1.071 146 D CA -0.120 53.974 54.000 0.157 0.000 0.832 146 D CB 2.276 43.175 40.800 0.165 0.000 1.086 146 D HN 0.097 nan 8.370 nan 0.000 0.504 147 V N 4.017 123.999 119.914 0.114 0.000 2.284 147 V HA 0.189 4.310 4.120 0.001 0.000 0.274 147 V C 0.448 176.615 176.094 0.122 0.000 1.023 147 V CA -0.791 61.587 62.300 0.131 0.000 0.808 147 V CB 0.477 32.362 31.823 0.103 0.000 1.035 147 V HN 0.546 nan 8.190 nan 0.000 0.445 148 N N 1.797 120.648 118.700 0.251 0.000 2.713 148 N HA -0.185 4.556 4.740 0.001 0.000 0.251 148 N C 0.086 175.691 175.510 0.158 0.000 1.117 148 N CA 1.656 54.918 53.050 0.354 0.000 0.770 148 N CB -0.563 38.081 38.487 0.262 0.000 1.137 148 N HN 0.805 nan 8.380 nan 0.000 0.566 149 S N -1.023 114.447 115.700 -0.383 0.000 2.543 149 S HA 0.475 4.945 4.470 0.001 0.000 0.274 149 S C 0.429 174.265 174.600 -1.273 0.000 1.149 149 S CA -0.682 57.062 58.200 -0.760 0.000 0.866 149 S CB 1.104 64.137 63.200 -0.278 0.000 1.111 149 S HN 0.031 nan 8.310 nan 0.000 0.457 150 I N 3.385 123.132 120.570 -1.372 0.000 2.830 150 I HA 0.217 4.388 4.170 0.001 0.000 0.263 150 I C 0.878 176.735 176.117 -0.433 0.000 1.230 150 I CA 1.005 61.770 61.300 -0.892 0.000 1.480 150 I CB -0.040 37.406 38.000 -0.922 0.000 1.095 150 I HN 0.566 nan 8.210 nan 0.000 0.455 151 S N 1.449 116.950 115.700 -0.332 0.000 2.503 151 S HA 0.123 4.594 4.470 0.001 0.000 0.317 151 S C 0.534 175.080 174.600 -0.089 0.000 1.162 151 S CA -0.225 57.901 58.200 -0.124 0.000 1.124 151 S CB -0.435 62.720 63.200 -0.074 0.000 1.207 151 S HN 0.344 nan 8.310 nan 0.000 0.538 152 S N 3.519 119.200 115.700 -0.033 0.000 2.563 152 S HA -0.010 4.461 4.470 0.001 0.000 0.294 152 S C 1.873 176.486 174.600 0.022 0.000 1.279 152 S CA -0.332 57.878 58.200 0.017 0.000 1.069 152 S CB 0.059 63.293 63.200 0.056 0.000 0.828 152 S HN 0.776 nan 8.310 nan 0.000 0.497 153 I N -0.458 120.150 120.570 0.064 0.000 2.614 153 I HA 0.127 4.298 4.170 0.001 0.000 0.258 153 I C 0.659 176.813 176.117 0.062 0.000 1.189 153 I CA 1.161 62.503 61.300 0.070 0.000 1.462 153 I CB -0.048 38.020 38.000 0.112 0.000 1.092 153 I HN 0.415 nan 8.210 nan 0.000 0.442 154 K N 0.985 121.411 120.400 0.045 0.000 2.562 154 K HA 0.432 4.753 4.320 0.001 0.000 0.267 154 K C -0.931 175.605 176.600 -0.106 0.000 0.938 154 K CA -0.298 55.972 56.287 -0.029 0.000 0.840 154 K CB 2.090 34.569 32.500 -0.036 0.000 1.390 154 K HN 0.275 nan 8.250 nan 0.000 0.428 155 T N -1.520 112.987 114.554 -0.078 0.000 2.812 155 T HA 0.761 5.111 4.350 0.001 0.000 0.294 155 T C -1.295 173.416 174.700 0.019 0.000 1.159 155 T CA -0.760 61.317 62.100 -0.039 0.000 1.008 155 T CB 1.697 70.571 68.868 0.010 0.000 1.289 155 T HN 0.378 nan 8.240 nan 0.000 0.514 156 V N -0.243 119.744 119.914 0.121 0.000 3.204 156 V HA 0.637 4.758 4.120 0.001 0.000 0.298 156 V C -1.139 175.130 176.094 0.293 0.000 1.328 156 V CA -1.208 61.197 62.300 0.174 0.000 1.035 156 V CB 2.261 34.142 31.823 0.097 0.000 1.095 156 V HN 1.274 nan 8.190 nan 0.000 0.442 157 K N 2.923 123.424 120.400 0.168 0.000 2.382 157 K HA 0.240 4.561 4.320 0.001 0.000 0.275 157 K C -1.399 175.284 176.600 0.139 0.000 1.009 157 K CA -0.047 56.267 56.287 0.045 0.000 0.970 157 K CB 0.543 32.801 32.500 -0.404 0.000 0.934 157 K HN 0.663 nan 8.250 nan 0.000 0.479 158 W N 3.877 125.092 121.300 -0.141 0.000 2.687 158 W HA 0.339 5.000 4.660 0.002 0.000 0.328 158 W C -1.595 174.666 176.519 -0.431 0.000 1.012 158 W CA -0.641 56.365 57.345 -0.565 0.000 1.262 158 W CB 0.969 30.316 29.460 -0.190 0.000 1.331 158 W HN 0.407 nan 8.180 nan 0.000 0.433 159 S N 6.544 121.712 115.700 -0.886 0.000 2.416 159 S HA 0.248 4.718 4.470 0.001 0.000 0.287 159 S C -0.374 173.920 174.600 -0.510 0.000 1.139 159 S CA -0.586 57.318 58.200 -0.493 0.000 1.058 159 S CB 0.442 63.588 63.200 -0.089 0.000 0.967 159 S HN 0.561 nan 8.310 nan 0.000 0.495 160 L N 4.288 125.096 121.223 -0.691 0.000 2.477 160 L HA 0.376 4.717 4.340 0.001 0.000 0.272 160 L C 0.290 176.998 176.870 -0.270 0.000 1.157 160 L CA 0.179 54.745 54.840 -0.457 0.000 0.889 160 L CB -0.038 41.716 42.059 -0.508 0.000 1.158 160 L HN 0.647 nan 8.230 nan 0.000 0.473 161 A N 4.823 127.401 122.820 -0.403 0.000 2.621 161 A HA 0.267 4.587 4.320 0.001 0.000 0.329 161 A C 0.189 177.633 177.584 -0.234 0.000 1.458 161 A CA -0.612 51.123 52.037 -0.504 0.000 1.052 161 A CB -0.772 17.558 19.000 -1.116 0.000 1.142 161 A HN 0.812 nan 8.150 nan 0.000 0.523 162 N N 1.958 120.591 118.700 -0.111 0.000 2.301 162 N HA 0.146 4.887 4.740 0.001 0.000 0.267 162 N C 1.407 176.971 175.510 0.089 0.000 1.304 162 N CA 1.900 54.945 53.050 -0.008 0.000 0.851 162 N CB 0.164 38.628 38.487 -0.040 0.000 1.070 162 N HN 1.196 nan 8.380 nan 0.000 0.483 163 G N 2.006 110.928 108.800 0.203 0.000 2.168 163 G HA2 -0.247 3.714 3.960 0.001 0.000 0.263 163 G HA3 -0.247 3.714 3.960 0.001 0.000 0.263 163 G C -0.198 174.799 174.900 0.162 0.000 0.977 163 G CA 0.402 45.665 45.100 0.271 0.000 0.659 163 G HN 0.632 nan 8.290 nan 0.000 0.533 164 E N 0.134 120.407 120.200 0.122 0.000 2.242 164 E HA 0.645 4.996 4.350 0.001 0.000 0.275 164 E C 0.509 177.263 176.600 0.257 0.000 1.002 164 E CA 0.052 56.532 56.400 0.132 0.000 0.841 164 E CB 1.592 31.309 29.700 0.029 0.000 1.109 164 E HN 0.664 nan 8.360 nan 0.000 0.394 165 A N 1.471 124.429 122.820 0.230 0.000 2.409 165 A HA 0.535 4.856 4.320 0.001 0.000 0.262 165 A C -0.148 177.492 177.584 0.093 0.000 1.113 165 A CA -0.159 52.009 52.037 0.219 0.000 0.790 165 A CB 0.310 19.434 19.000 0.206 0.000 1.046 165 A HN 0.539 nan 8.150 nan 0.000 0.496 166 A N 3.474 126.128 122.820 -0.277 0.000 2.318 166 A HA 0.650 4.970 4.320 0.001 0.000 0.324 166 A C -0.195 177.133 177.584 -0.428 0.000 1.170 166 A CA -0.769 50.869 52.037 -0.666 0.000 0.810 166 A CB 0.710 18.940 19.000 -1.283 0.000 1.198 166 A HN 0.669 nan 8.150 nan 0.000 0.484 167 K N 2.269 122.490 120.400 -0.299 0.000 2.240 167 K HA 0.487 4.808 4.320 0.001 0.000 0.271 167 K C -0.910 175.532 176.600 -0.264 0.000 1.018 167 K CA -0.383 55.788 56.287 -0.192 0.000 0.874 167 K CB 1.763 34.206 32.500 -0.094 0.000 1.098 167 K HN 0.395 nan 8.250 nan 0.000 0.458 168 V N 3.847 123.512 119.914 -0.415 0.000 2.547 168 V HA 0.380 4.501 4.120 0.001 0.000 0.299 168 V C -0.446 175.427 176.094 -0.369 0.000 1.040 168 V CA -1.045 60.972 62.300 -0.472 0.000 0.913 168 V CB 1.664 32.893 31.823 -0.990 0.000 0.992 168 V HN 0.529 nan 8.190 nan 0.000 0.449 169 L N 5.774 126.898 121.223 -0.164 0.000 2.362 169 L HA 0.715 5.056 4.340 0.001 0.000 0.275 169 L C -0.840 176.022 176.870 -0.014 0.000 0.998 169 L CA 0.009 54.798 54.840 -0.084 0.000 0.820 169 L CB 1.479 43.510 42.059 -0.047 0.000 1.270 169 L HN 0.563 nan 8.230 nan 0.000 0.415 170 I N 3.713 124.284 120.570 0.000 0.000 2.499 170 I HA 0.571 4.742 4.170 0.001 0.000 0.288 170 I C -0.561 175.533 176.117 -0.039 0.000 1.048 170 I CA -0.206 61.122 61.300 0.047 0.000 1.062 170 I CB 2.381 40.454 38.000 0.121 0.000 1.238 170 I HN 0.728 nan 8.210 nan 0.000 0.426 171 T N 1.916 116.405 114.554 -0.109 0.000 2.906 171 T HA 0.577 4.928 4.350 0.001 0.000 0.295 171 T C -1.263 173.224 174.700 -0.356 0.000 1.061 171 T CA -0.844 61.103 62.100 -0.256 0.000 1.000 171 T CB 1.972 70.735 68.868 -0.174 0.000 1.103 171 T HN 0.380 nan 8.240 nan 0.000 0.486 172 Y N 2.565 122.407 120.300 -0.765 0.000 2.329 172 Y HA 0.532 5.083 4.550 0.001 0.000 0.328 172 Y C -0.823 174.848 175.900 -0.381 0.000 0.992 172 Y CA -1.160 56.556 58.100 -0.639 0.000 1.151 172 Y CB 1.402 39.270 38.460 -0.987 0.000 1.150 172 Y HN 0.862 nan 8.280 nan 0.000 0.450 173 N N 2.942 121.210 118.700 -0.720 0.000 2.422 173 N HA 0.098 4.839 4.740 0.001 0.000 0.266 173 N C 0.466 175.556 175.510 -0.700 0.000 1.007 173 N CA 0.412 53.149 53.050 -0.521 0.000 0.941 173 N CB 1.742 40.038 38.487 -0.319 0.000 1.115 173 N HN 0.736 nan 8.380 nan 0.000 0.492 174 S N 2.870 118.337 115.700 -0.389 0.000 2.461 174 S HA -0.018 4.453 4.470 0.001 0.000 0.228 174 S C 1.788 176.296 174.600 -0.152 0.000 1.005 174 S CA 0.592 58.661 58.200 -0.217 0.000 0.942 174 S CB -0.185 63.044 63.200 0.049 0.000 0.776 174 S HN 0.580 nan 8.310 nan 0.000 0.514 175 A N 2.009 124.742 122.820 -0.145 0.000 1.898 175 A HA 0.069 4.390 4.320 0.001 0.000 0.216 175 A C 2.379 179.896 177.584 -0.113 0.000 1.181 175 A CA 1.741 53.719 52.037 -0.098 0.000 0.620 175 A CB -0.958 17.993 19.000 -0.081 0.000 0.819 175 A HN 1.099 nan 8.150 nan 0.000 0.442 176 V N -4.606 115.208 119.914 -0.166 0.000 3.650 176 V HA 0.223 4.344 4.120 0.001 0.000 0.271 176 V C 0.783 176.776 176.094 -0.168 0.000 1.281 176 V CA 0.826 63.040 62.300 -0.142 0.000 1.120 176 V CB -0.771 30.972 31.823 -0.132 0.000 0.856 176 V HN 0.542 nan 8.190 nan 0.000 0.443 177 K N -0.826 119.403 120.400 -0.286 0.000 3.274 177 K HA -0.214 4.107 4.320 0.001 0.000 0.300 177 K C -0.056 176.403 176.600 -0.236 0.000 1.230 177 K CA 0.964 57.095 56.287 -0.260 0.000 0.884 177 K CB -1.614 30.883 32.500 -0.006 0.000 1.242 177 K HN 0.510 nan 8.250 nan 0.000 0.467 178 L N 1.591 122.612 121.223 -0.338 0.000 2.265 178 L HA 0.343 4.684 4.340 0.001 0.000 0.288 178 L C -0.413 176.364 176.870 -0.155 0.000 1.058 178 L CA -0.403 54.344 54.840 -0.154 0.000 0.809 178 L CB 0.926 42.915 42.059 -0.117 0.000 1.179 178 L HN 0.149 nan 8.230 nan 0.000 0.429 179 L N 6.327 127.562 121.223 0.021 0.000 2.289 179 L HA 0.692 5.033 4.340 0.001 0.000 0.285 179 L C -0.992 175.897 176.870 0.031 0.000 1.049 179 L CA -0.063 54.762 54.840 -0.024 0.000 0.804 179 L CB 1.568 43.447 42.059 -0.300 0.000 1.195 179 L HN 0.384 nan 8.230 nan 0.000 0.428 180 V N 4.395 124.340 119.914 0.052 0.000 2.638 180 V HA 0.885 5.006 4.120 0.001 0.000 0.306 180 V C -0.388 175.839 176.094 0.222 0.000 1.052 180 V CA -0.445 61.974 62.300 0.197 0.000 0.885 180 V CB 1.470 33.343 31.823 0.084 0.000 0.999 180 V HN 0.970 nan 8.190 nan 0.000 0.424 181 A N 3.250 126.289 122.820 0.365 0.000 2.356 181 A HA 0.943 5.264 4.320 0.001 0.000 0.310 181 A C -0.225 177.486 177.584 0.213 0.000 1.075 181 A CA -0.330 51.891 52.037 0.305 0.000 0.746 181 A CB 1.790 21.075 19.000 0.476 0.000 1.221 181 A HN 1.171 nan 8.150 nan 0.000 0.443 182 S N 1.754 117.547 115.700 0.156 0.000 2.568 182 S HA 0.864 5.335 4.470 0.001 0.000 0.293 182 S C -0.912 173.759 174.600 0.117 0.000 1.089 182 S CA -0.675 57.603 58.200 0.130 0.000 0.945 182 S CB 1.570 64.811 63.200 0.068 0.000 1.077 182 S HN 1.434 nan 8.310 nan 0.000 0.485 183 L N 1.891 123.200 121.223 0.144 0.000 2.455 183 L HA 0.856 5.197 4.340 0.001 0.000 0.264 183 L C -1.909 174.998 176.870 0.062 0.000 0.968 183 L CA -0.608 54.268 54.840 0.061 0.000 0.827 183 L CB 1.892 44.017 42.059 0.110 0.000 1.317 183 L HN 0.731 nan 8.230 nan 0.000 0.407 184 V N 3.545 123.396 119.914 -0.104 0.000 2.841 184 V HA 0.453 4.573 4.120 0.001 0.000 0.310 184 V C -1.471 174.496 176.094 -0.211 0.000 1.090 184 V CA -0.536 61.718 62.300 -0.076 0.000 0.930 184 V CB 2.169 33.964 31.823 -0.046 0.000 1.014 184 V HN 0.539 nan 8.190 nan 0.000 0.425 185 Y N 4.474 124.842 120.300 0.114 0.000 2.402 185 Y HA 0.394 4.945 4.550 0.002 0.000 0.332 185 Y C -1.770 174.158 175.900 0.047 0.000 0.960 185 Y CA -2.292 55.858 58.100 0.083 0.000 1.228 185 Y CB 1.677 40.217 38.460 0.133 0.000 1.120 185 Y HN 0.464 nan 8.280 nan 0.000 0.491 186 P HA -0.187 nan 4.420 nan 0.000 0.220 186 P C 1.541 178.898 177.300 0.095 0.000 1.148 186 P CA 1.886 65.041 63.100 0.091 0.000 0.803 186 P CB 0.327 32.060 31.700 0.055 0.000 0.782 187 S N -1.593 114.181 115.700 0.124 0.000 2.345 187 S HA -0.068 4.402 4.470 0.001 0.000 0.220 187 S C 2.008 176.648 174.600 0.066 0.000 1.031 187 S CA 1.498 59.745 58.200 0.078 0.000 0.996 187 S CB -1.327 61.912 63.200 0.066 0.000 0.882 187 S HN -0.002 nan 8.310 nan 0.000 0.445 188 S N 1.036 116.792 115.700 0.094 0.000 2.528 188 S HA 0.247 4.718 4.470 0.001 0.000 0.219 188 S C 0.193 174.842 174.600 0.082 0.000 0.985 188 S CA 0.295 58.536 58.200 0.070 0.000 0.914 188 S CB -0.212 63.015 63.200 0.044 0.000 0.776 188 S HN 0.600 nan 8.310 nan 0.000 0.526 189 K N 1.252 121.712 120.400 0.101 0.000 3.274 189 K HA -0.143 4.178 4.320 0.001 0.000 0.300 189 K C 0.121 176.744 176.600 0.038 0.000 1.230 189 K CA 1.151 57.474 56.287 0.060 0.000 0.884 189 K CB -2.638 29.879 32.500 0.028 0.000 1.242 189 K HN 0.611 nan 8.250 nan 0.000 0.467 190 T N -1.577 113.036 114.554 0.099 0.000 2.913 190 T HA 0.654 5.005 4.350 0.001 0.000 0.287 190 T C 0.182 174.795 174.700 -0.146 0.000 1.008 190 T CA -0.152 61.946 62.100 -0.005 0.000 1.067 190 T CB 1.912 70.918 68.868 0.231 0.000 0.996 190 T HN 0.407 nan 8.240 nan 0.000 0.513 191 S N 0.583 115.882 115.700 -0.668 0.000 2.533 191 S HA 0.755 5.226 4.470 0.001 0.000 0.271 191 S C -1.592 172.421 174.600 -0.978 0.000 1.143 191 S CA -1.077 56.778 58.200 -0.576 0.000 0.891 191 S CB 0.877 63.937 63.200 -0.234 0.000 1.105 191 S HN 0.653 nan 8.310 nan 0.000 0.468 192 F N 1.140 121.158 119.950 0.113 0.000 2.601 192 F HA 0.801 5.329 4.527 0.001 0.000 0.309 192 F C -0.370 175.485 175.800 0.092 0.000 1.089 192 F CA -0.859 57.219 58.000 0.129 0.000 0.940 192 F CB 1.928 41.065 39.000 0.227 0.000 1.273 192 F HN 0.825 nan 8.300 nan 0.000 0.450 193 I N 2.629 123.332 120.570 0.221 0.000 2.918 193 I HA 0.731 4.902 4.170 0.001 0.000 0.301 193 I C -2.237 173.941 176.117 0.103 0.000 1.312 193 I CA -0.958 60.428 61.300 0.143 0.000 1.007 193 I CB 2.409 40.462 38.000 0.088 0.000 1.281 193 I HN 0.622 nan 8.210 nan 0.000 0.440 194 L N 6.073 127.343 121.223 0.080 0.000 2.472 194 L HA 0.957 5.298 4.340 0.001 0.000 0.260 194 L C -1.645 175.297 176.870 0.120 0.000 0.963 194 L CA -0.090 54.737 54.840 -0.021 0.000 0.829 194 L CB 1.960 43.823 42.059 -0.326 0.000 1.348 194 L HN 0.723 nan 8.230 nan 0.000 0.408 195 A N 2.448 125.349 122.820 0.135 0.000 2.515 195 A HA 0.850 5.171 4.320 0.001 0.000 0.298 195 A C -1.820 175.954 177.584 0.316 0.000 1.059 195 A CA -0.360 51.852 52.037 0.291 0.000 0.698 195 A CB 1.574 20.667 19.000 0.154 0.000 1.289 195 A HN 0.675 nan 8.150 nan 0.000 0.404 196 D N 0.547 121.199 120.400 0.421 0.000 2.663 196 D HA 0.357 4.998 4.640 0.001 0.000 0.233 196 D C -1.123 175.300 176.300 0.205 0.000 1.240 196 D CA -0.424 53.760 54.000 0.307 0.000 0.774 196 D CB 1.339 42.403 40.800 0.439 0.000 1.443 196 D HN 0.268 nan 8.370 nan 0.000 0.441 197 I N 1.887 122.539 120.570 0.137 0.000 2.533 197 I HA 0.238 4.409 4.170 0.001 0.000 0.284 197 I C 0.125 176.320 176.117 0.130 0.000 1.109 197 I CA -0.251 61.112 61.300 0.105 0.000 1.412 197 I CB 0.449 38.489 38.000 0.065 0.000 1.396 197 I HN 0.121 nan 8.210 nan 0.000 0.543 198 V N 5.355 125.370 119.914 0.168 0.000 2.623 198 V HA 0.243 4.364 4.120 0.001 0.000 0.304 198 V C -0.398 175.790 176.094 0.156 0.000 1.054 198 V CA -0.860 61.524 62.300 0.140 0.000 0.882 198 V CB 2.282 34.157 31.823 0.087 0.000 1.002 198 V HN 0.607 nan 8.190 nan 0.000 0.424 199 D N 3.615 124.054 120.400 0.063 0.000 2.468 199 D HA 0.356 4.997 4.640 0.001 0.000 0.218 199 D C 0.961 177.222 176.300 -0.065 0.000 1.155 199 D CA -0.058 53.952 54.000 0.017 0.000 0.924 199 D CB 0.938 41.724 40.800 -0.022 0.000 1.029 199 D HN 0.469 nan 8.370 nan 0.000 0.515 200 L N 2.043 123.208 121.223 -0.098 0.000 2.141 200 L HA -0.092 4.248 4.340 0.001 0.000 0.209 200 L C 2.322 179.020 176.870 -0.286 0.000 1.094 200 L CA 0.538 55.274 54.840 -0.174 0.000 0.763 200 L CB -0.377 41.550 42.059 -0.219 0.000 0.908 200 L HN 0.330 nan 8.230 nan 0.000 0.437 201 S N -0.050 115.347 115.700 -0.505 0.000 2.400 201 S HA -0.185 4.286 4.470 0.001 0.000 0.232 201 S C 2.086 176.175 174.600 -0.852 0.000 1.025 201 S CA 1.795 59.285 58.200 -1.183 0.000 0.993 201 S CB -0.128 62.504 63.200 -0.947 0.000 0.808 201 S HN 0.604 nan 8.310 nan 0.000 0.478 202 S N -0.070 115.400 115.700 -0.384 0.000 2.535 202 S HA 0.149 4.620 4.470 0.001 0.000 0.214 202 S C 1.483 176.043 174.600 -0.065 0.000 0.980 202 S CA 0.378 58.461 58.200 -0.195 0.000 0.907 202 S CB 0.397 63.521 63.200 -0.128 0.000 0.790 202 S HN 0.564 nan 8.310 nan 0.000 0.510 203 V N -1.237 118.649 119.914 -0.047 0.000 2.911 203 V HA 0.490 4.611 4.120 0.001 0.000 0.237 203 V C 0.738 176.892 176.094 0.099 0.000 1.156 203 V CA -0.247 62.075 62.300 0.037 0.000 1.180 203 V CB -0.721 31.128 31.823 0.042 0.000 0.932 203 V HN 0.349 nan 8.190 nan 0.000 0.483 204 L N 2.012 123.304 121.223 0.116 0.000 2.421 204 L HA 0.511 4.852 4.340 0.001 0.000 0.263 204 L C -2.269 174.840 176.870 0.398 0.000 1.122 204 L CA -1.824 53.141 54.840 0.209 0.000 0.804 204 L CB 0.975 43.141 42.059 0.178 0.000 1.150 204 L HN 0.142 nan 8.230 nan 0.000 0.457 205 P HA 0.160 nan 4.420 nan 0.000 0.279 205 P C -0.083 177.267 177.300 0.083 0.000 1.276 205 P CA -0.525 62.728 63.100 0.255 0.000 0.801 205 P CB 0.603 32.388 31.700 0.141 0.000 1.127 206 E N -0.940 119.041 120.200 -0.365 0.000 2.160 206 E HA -0.149 4.201 4.350 0.001 0.000 0.195 206 E C -0.234 176.036 176.600 -0.550 0.000 0.991 206 E CA 1.394 57.298 56.400 -0.827 0.000 0.810 206 E CB -0.077 29.116 29.700 -0.845 0.000 0.742 206 E HN 0.451 nan 8.360 nan 0.000 0.466 207 W N 0.158 121.371 121.300 -0.146 0.000 2.702 207 W HA 0.394 5.054 4.660 -0.001 0.000 0.331 207 W C -0.633 175.862 176.519 -0.041 0.000 1.049 207 W CA -0.816 56.483 57.345 -0.077 0.000 1.230 207 W CB 1.575 30.986 29.460 -0.081 0.000 1.408 207 W HN -0.284 nan 8.180 nan 0.000 0.492 208 V N 0.205 120.231 119.914 0.187 0.000 3.114 208 V HA 0.679 4.800 4.120 0.001 0.000 0.308 208 V C -0.730 175.385 176.094 0.035 0.000 1.168 208 V CA -1.773 60.570 62.300 0.073 0.000 1.015 208 V CB 2.034 33.851 31.823 -0.010 0.000 1.050 208 V HN 0.610 nan 8.190 nan 0.000 0.433 209 R N 0.636 121.111 120.500 -0.041 0.000 2.668 209 R HA 0.890 5.230 4.340 0.001 0.000 0.279 209 R C -0.913 175.207 176.300 -0.299 0.000 0.976 209 R CA -0.558 55.474 56.100 -0.113 0.000 0.978 209 R CB 2.145 32.389 30.300 -0.094 0.000 1.133 209 R HN 1.044 nan 8.270 nan 0.000 0.484 210 V N -1.234 118.463 119.914 -0.363 0.000 2.823 210 V HA 1.008 5.129 4.120 0.001 0.000 0.312 210 V C -0.051 175.683 176.094 -0.601 0.000 1.072 210 V CA -0.180 61.747 62.300 -0.622 0.000 0.937 210 V CB 1.621 33.151 31.823 -0.489 0.000 1.013 210 V HN 0.963 nan 8.190 nan 0.000 0.430 211 G N 2.276 110.313 108.800 -1.271 0.000 2.498 211 G HA2 0.515 4.476 3.960 0.001 0.000 0.181 211 G HA3 0.515 4.476 3.960 0.001 0.000 0.181 211 G C -1.934 172.019 174.900 -1.579 0.000 1.169 211 G CA -0.490 43.823 45.100 -1.312 0.000 0.992 211 G HN 0.782 nan 8.290 nan 0.000 0.490 212 F N 0.263 119.889 119.950 -0.539 0.000 2.577 212 F HA 0.868 5.396 4.527 0.001 0.000 0.318 212 F C 0.443 176.286 175.800 0.071 0.000 1.065 212 F CA -0.763 57.080 58.000 -0.262 0.000 0.929 212 F CB 2.558 41.258 39.000 -0.501 0.000 1.237 212 F HN 0.516 nan 8.300 nan 0.000 0.468 213 S N 0.873 116.692 115.700 0.199 0.000 2.546 213 S HA 0.949 5.420 4.470 0.001 0.000 0.274 213 S C -1.416 173.103 174.600 -0.135 0.000 1.121 213 S CA -0.235 57.941 58.200 -0.041 0.000 0.887 213 S CB 1.533 64.547 63.200 -0.309 0.000 1.094 213 S HN 1.120 nan 8.310 nan 0.000 0.474 214 A N 1.602 124.303 122.820 -0.197 0.000 2.610 214 A HA 0.984 5.305 4.320 0.001 0.000 0.291 214 A C -1.133 176.263 177.584 -0.314 0.000 1.086 214 A CA -0.196 51.629 52.037 -0.354 0.000 0.677 214 A CB 1.098 19.800 19.000 -0.496 0.000 1.278 214 A HN 1.772 nan 8.150 nan 0.000 0.414 215 A N 0.018 122.595 122.820 -0.406 0.000 2.594 215 A HA 0.904 5.225 4.320 0.001 0.000 0.295 215 A C -0.176 177.405 177.584 -0.004 0.000 1.071 215 A CA 0.170 52.116 52.037 -0.151 0.000 0.685 215 A CB 1.006 19.967 19.000 -0.066 0.000 1.285 215 A HN 2.084 nan 8.150 nan 0.000 0.405 216 T N -0.697 113.915 114.554 0.098 0.000 2.937 216 T HA 0.735 5.086 4.350 0.001 0.000 0.283 216 T C 0.738 175.476 174.700 0.064 0.000 1.012 216 T CA -0.061 62.135 62.100 0.160 0.000 0.997 216 T CB 1.231 70.188 68.868 0.148 0.000 1.136 216 T HN 1.632 nan 8.240 nan 0.000 0.551 217 G N -0.745 108.090 108.800 0.059 0.000 2.544 217 G HA2 0.439 4.400 3.960 0.001 0.000 0.242 217 G HA3 0.439 4.400 3.960 0.001 0.000 0.242 217 G C 1.065 175.941 174.900 -0.040 0.000 1.247 217 G CA -0.338 44.743 45.100 -0.030 0.000 0.840 217 G HN 1.067 nan 8.290 nan 0.000 0.578 218 A N 1.307 124.059 122.820 -0.113 0.000 1.968 218 A HA 0.198 4.519 4.320 0.001 0.000 0.217 218 A C 1.787 179.324 177.584 -0.079 0.000 1.169 218 A CA 1.073 53.061 52.037 -0.082 0.000 0.638 218 A CB -0.201 18.742 19.000 -0.094 0.000 0.812 218 A HN 0.561 nan 8.150 nan 0.000 0.446 219 S N 1.028 116.645 115.700 -0.138 0.000 2.584 219 S HA 0.317 4.788 4.470 0.001 0.000 0.273 219 S C 0.123 174.769 174.600 0.076 0.000 1.311 219 S CA -0.688 57.460 58.200 -0.086 0.000 1.034 219 S CB 0.779 63.803 63.200 -0.292 0.000 0.939 219 S HN 0.321 nan 8.310 nan 0.000 0.513 220 K N 1.210 121.663 120.400 0.087 0.000 2.436 220 K HA 0.185 4.506 4.320 0.001 0.000 0.275 220 K C 1.442 178.148 176.600 0.176 0.000 0.999 220 K CA 1.014 57.362 56.287 0.103 0.000 0.980 220 K CB 0.240 32.779 32.500 0.066 0.000 0.919 220 K HN 1.018 nan 8.250 nan 0.000 0.484 221 G N 2.302 111.162 108.800 0.101 0.000 2.245 221 G HA2 -0.314 3.647 3.960 0.001 0.000 0.264 221 G HA3 -0.314 3.647 3.960 0.001 0.000 0.264 221 G C 0.010 174.883 174.900 -0.045 0.000 0.985 221 G CA 0.220 45.336 45.100 0.026 0.000 0.625 221 G HN 0.590 nan 8.290 nan 0.000 0.536 222 Y N 1.439 121.728 120.300 -0.018 0.000 2.724 222 Y HA 0.563 5.114 4.550 0.001 0.000 0.332 222 Y C 1.084 176.973 175.900 -0.017 0.000 1.276 222 Y CA -0.337 57.751 58.100 -0.021 0.000 1.597 222 Y CB -0.000 38.428 38.460 -0.052 0.000 1.584 222 Y HN 0.461 nan 8.280 nan 0.000 0.478 223 I N -0.345 120.244 120.570 0.031 0.000 2.686 223 I HA 0.756 4.927 4.170 0.001 0.000 0.295 223 I C -1.169 174.923 176.117 -0.042 0.000 1.114 223 I CA -1.041 60.270 61.300 0.020 0.000 1.038 223 I CB 2.696 40.701 38.000 0.008 0.000 1.238 223 I HN 0.311 nan 8.210 nan 0.000 0.420 224 E N 2.573 122.740 120.200 -0.056 0.000 2.423 224 E HA 0.429 4.780 4.350 0.001 0.000 0.280 224 E C -1.209 175.241 176.600 -0.250 0.000 1.030 224 E CA -0.909 55.396 56.400 -0.159 0.000 0.812 224 E CB 1.919 31.523 29.700 -0.159 0.000 1.313 224 E HN 0.736 nan 8.360 nan 0.000 0.456 225 T N -1.197 113.242 114.554 -0.191 0.000 2.849 225 T HA 0.333 4.684 4.350 0.001 0.000 0.284 225 T C -0.161 174.271 174.700 -0.447 0.000 1.004 225 T CA -0.501 61.503 62.100 -0.159 0.000 1.021 225 T CB 0.589 69.499 68.868 0.069 0.000 1.013 225 T HN 0.549 nan 8.240 nan 0.000 0.527 226 H N 1.049 120.153 119.070 0.057 0.000 2.488 226 H HA 0.304 4.860 4.556 0.001 0.000 0.237 226 H C -1.242 174.030 175.328 -0.093 0.000 1.395 226 H CA -0.699 55.349 56.048 0.000 0.000 1.491 226 H CB 0.295 30.023 29.762 -0.057 0.000 1.567 226 H HN 0.608 nan 8.280 nan 0.000 0.508 227 D N 2.074 122.458 120.400 -0.028 0.000 2.274 227 D HA 0.229 4.870 4.640 0.001 0.000 0.239 227 D C 0.249 176.254 176.300 -0.491 0.000 1.104 227 D CA -0.382 53.507 54.000 -0.185 0.000 0.840 227 D CB 2.583 43.336 40.800 -0.078 0.000 1.100 227 D HN 0.110 nan 8.370 nan 0.000 0.477 228 V N 3.718 123.360 119.914 -0.455 0.000 2.398 228 V HA 0.214 4.335 4.120 0.001 0.000 0.286 228 V C 0.458 176.485 176.094 -0.111 0.000 1.026 228 V CA -0.481 61.559 62.300 -0.434 0.000 0.868 228 V CB 1.122 32.610 31.823 -0.558 0.000 0.982 228 V HN 0.428 nan 8.190 nan 0.000 0.443 229 F N 1.431 121.578 119.950 0.328 0.000 2.437 229 F HA 0.229 4.756 4.527 0.001 0.000 0.288 229 F C 1.264 177.219 175.800 0.259 0.000 1.085 229 F CA 0.301 58.483 58.000 0.305 0.000 1.430 229 F CB -0.011 39.101 39.000 0.187 0.000 1.120 229 F HN 0.600 nan 8.300 nan 0.000 0.556 230 S N -2.328 113.638 115.700 0.444 0.000 2.588 230 S HA 0.569 5.040 4.470 0.001 0.000 0.269 230 S C -1.990 172.950 174.600 0.567 0.000 1.157 230 S CA -0.755 57.611 58.200 0.276 0.000 0.824 230 S CB 2.413 65.757 63.200 0.240 0.000 1.126 230 S HN 0.185 nan 8.310 nan 0.000 0.464 231 W N 1.900 123.416 121.300 0.359 0.000 3.800 231 W HA 0.657 5.320 4.660 0.005 0.000 0.299 231 W C -1.420 175.386 176.519 0.478 0.000 1.231 231 W CA -0.207 57.483 57.345 0.575 0.000 1.232 231 W CB 1.345 31.295 29.460 0.816 0.000 1.291 231 W HN 1.319 nan 8.180 nan 0.000 0.514 232 S N 4.805 120.742 115.700 0.395 0.000 2.599 232 S HA 0.904 5.375 4.470 0.001 0.000 0.287 232 S C -1.696 172.744 174.600 -0.267 0.000 1.105 232 S CA -0.592 57.563 58.200 -0.075 0.000 0.899 232 S CB 2.701 65.886 63.200 -0.026 0.000 1.100 232 S HN 0.699 nan 8.310 nan 0.000 0.482 233 F N 0.531 119.957 119.950 -0.873 0.000 2.608 233 F HA 0.757 5.284 4.527 -0.001 0.000 0.309 233 F C -1.260 174.144 175.800 -0.661 0.000 1.103 233 F CA -0.211 57.301 58.000 -0.814 0.000 0.954 233 F CB 1.870 40.050 39.000 -1.368 0.000 1.267 233 F HN 1.103 nan 8.300 nan 0.000 0.444 234 A N 3.399 125.674 122.820 -0.909 0.000 2.429 234 A HA 0.668 4.988 4.320 0.001 0.000 0.289 234 A C -1.304 175.914 177.584 -0.610 0.000 1.043 234 A CA -0.116 51.603 52.037 -0.529 0.000 0.722 234 A CB 1.157 19.977 19.000 -0.301 0.000 1.243 234 A HN 1.104 nan 8.150 nan 0.000 0.415 235 S N 1.778 117.319 115.700 -0.264 0.000 2.607 235 S HA 0.874 5.344 4.470 0.001 0.000 0.303 235 S C -0.648 173.962 174.600 0.017 0.000 1.086 235 S CA -0.724 57.446 58.200 -0.050 0.000 0.995 235 S CB 2.040 65.353 63.200 0.188 0.000 1.084 235 S HN 0.768 nan 8.310 nan 0.000 0.507 236 K N 1.150 121.580 120.400 0.051 0.000 2.615 236 K HA 0.419 4.740 4.320 0.001 0.000 0.249 236 K C -2.321 174.314 176.600 0.058 0.000 0.977 236 K CA -0.615 55.695 56.287 0.038 0.000 0.833 236 K CB 1.600 34.105 32.500 0.009 0.000 1.208 236 K HN 0.685 nan 8.250 nan 0.000 0.443 237 L N 3.802 125.051 121.223 0.044 0.000 2.316 237 L HA 0.559 4.900 4.340 0.001 0.000 0.280 237 L C -0.785 176.104 176.870 0.031 0.000 1.006 237 L CA -0.149 54.717 54.840 0.042 0.000 0.836 237 L CB 1.243 43.305 42.059 0.005 0.000 1.221 237 L HN 0.669 nan 8.230 nan 0.000 0.418 238 A N 3.633 126.476 122.820 0.037 0.000 2.354 238 A HA 0.699 5.020 4.320 0.001 0.000 0.269 238 A C 0.645 178.248 177.584 0.032 0.000 1.109 238 A CA 0.135 52.189 52.037 0.029 0.000 0.800 238 A CB 0.232 19.247 19.000 0.025 0.000 1.045 238 A HN 0.909 nan 8.150 nan 0.000 0.489 239 G N 0.000 108.816 108.800 0.027 0.000 5.446 239 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 239 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 239 G CA 0.000 45.117 45.100 0.028 0.000 0.502 239 G HN 0.000 nan 8.290 nan 0.000 0.925