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 2wbb_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.321 176.300 0.035 0.000 2.045 9 D CA 0.000 54.017 54.000 0.028 0.000 0.868 9 D CB 0.000 40.820 40.800 0.034 0.000 0.688 10 V N 2.548 122.483 119.914 0.035 0.000 2.788 10 V HA 0.281 4.481 4.120 0.132 0.000 0.307 10 V C -0.254 175.883 176.094 0.072 0.000 1.069 10 V CA 0.608 62.935 62.300 0.045 0.000 1.173 10 V CB 0.646 32.492 31.823 0.040 0.000 0.925 10 V HN 0.555 nan 8.190 nan 0.000 0.492 11 N N 2.357 121.114 118.700 0.095 0.000 2.357 11 N HA 0.639 5.458 4.740 0.132 0.000 0.284 11 N C -0.803 174.828 175.510 0.202 0.000 1.236 11 N CA -0.011 53.133 53.050 0.157 0.000 0.774 11 N CB 2.616 41.230 38.487 0.212 0.000 1.534 11 N HN 0.900 nan 8.380 nan 0.000 0.478 12 T N -1.191 113.505 114.554 0.236 0.000 2.930 12 T HA 0.343 4.773 4.350 0.132 0.000 0.290 12 T C 1.179 176.021 174.700 0.236 0.000 1.052 12 T CA -0.643 61.602 62.100 0.242 0.000 1.017 12 T CB 1.356 70.308 68.868 0.140 0.000 1.137 12 T HN 0.182 nan 8.240 nan 0.000 0.511 13 L N 1.661 122.883 121.223 -0.001 0.000 1.956 13 L HA -0.042 4.378 4.340 0.132 0.000 0.216 13 L C 2.583 179.361 176.870 -0.154 0.000 1.073 13 L CA 2.539 57.059 54.840 -0.535 0.000 0.762 13 L CB -1.897 39.707 42.059 -0.758 0.000 0.889 13 L HN 0.999 nan 8.230 nan 0.000 0.433 14 T N 0.080 114.590 114.554 -0.074 0.000 2.653 14 T HA -0.287 4.143 4.350 0.132 0.000 0.268 14 T C 2.022 176.730 174.700 0.014 0.000 1.035 14 T CA 1.963 64.043 62.100 -0.034 0.000 1.154 14 T CB -0.362 68.500 68.868 -0.010 0.000 0.862 14 T HN 0.371 nan 8.240 nan 0.000 0.441 15 R N -0.296 120.241 120.500 0.062 0.000 2.119 15 R HA 0.019 4.439 4.340 0.132 0.000 0.222 15 R C 2.260 178.630 176.300 0.116 0.000 1.088 15 R CA 0.677 56.823 56.100 0.075 0.000 0.984 15 R CB -0.405 29.945 30.300 0.084 0.000 0.884 15 R HN 0.426 nan 8.270 nan 0.000 0.447 16 F N 1.093 121.073 119.950 0.050 0.000 2.095 16 F HA -0.217 4.390 4.527 0.132 0.000 0.298 16 F C 1.909 177.732 175.800 0.039 0.000 1.104 16 F CA 1.611 59.668 58.000 0.094 0.000 1.232 16 F CB -0.351 38.798 39.000 0.249 0.000 0.987 16 F HN -0.215 nan 8.300 nan 0.000 0.475 17 V N 0.600 120.541 119.914 0.045 0.000 2.307 17 V HA -0.343 3.857 4.120 0.132 0.000 0.245 17 V C 2.482 178.510 176.094 -0.111 0.000 1.045 17 V CA 2.253 64.512 62.300 -0.067 0.000 1.024 17 V CB -0.641 31.165 31.823 -0.027 0.000 0.651 17 V HN 0.392 nan 8.190 nan 0.000 0.449 18 M N -0.515 119.046 119.600 -0.065 0.000 2.106 18 M HA -0.260 4.299 4.480 0.132 0.000 0.259 18 M C 2.197 178.451 176.300 -0.078 0.000 1.068 18 M CA 2.075 57.341 55.300 -0.056 0.000 1.100 18 M CB -0.419 32.164 32.600 -0.029 0.000 1.351 18 M HN 0.399 nan 8.290 nan 0.000 0.404 19 E N -0.361 119.776 120.200 -0.105 0.000 2.028 19 E HA -0.179 4.250 4.350 0.132 0.000 0.191 19 E C 2.012 178.512 176.600 -0.167 0.000 0.988 19 E CA 0.953 57.281 56.400 -0.119 0.000 0.799 19 E CB -0.074 29.558 29.700 -0.112 0.000 0.755 19 E HN 0.341 nan 8.360 nan 0.000 0.447 20 E N 0.141 120.168 120.200 -0.288 0.000 2.130 20 E HA -0.175 4.254 4.350 0.132 0.000 0.196 20 E C 2.132 178.649 176.600 -0.138 0.000 0.998 20 E CA 1.290 57.532 56.400 -0.263 0.000 0.806 20 E CB -0.538 28.926 29.700 -0.393 0.000 0.738 20 E HN 0.385 nan 8.360 nan 0.000 0.459 21 G N 0.583 109.316 108.800 -0.112 0.000 2.403 21 G HA2 -0.230 3.810 3.960 0.132 0.000 0.216 21 G HA3 -0.230 3.810 3.960 0.132 0.000 0.216 21 G C 1.721 176.595 174.900 -0.043 0.000 1.154 21 G CA 0.344 45.408 45.100 -0.060 0.000 0.784 21 G HN 0.186 nan 8.290 nan 0.000 0.538 22 R N 0.321 120.792 120.500 -0.050 0.000 2.090 22 R HA 0.067 4.486 4.340 0.132 0.000 0.228 22 R C 2.562 178.842 176.300 -0.033 0.000 1.110 22 R CA 1.009 57.088 56.100 -0.035 0.000 0.973 22 R CB -0.160 30.120 30.300 -0.033 0.000 0.869 22 R HN 0.261 nan 8.270 nan 0.000 0.440 23 K N 0.368 120.740 120.400 -0.047 0.000 2.103 23 K HA -0.096 4.303 4.320 0.132 0.000 0.207 23 K C 1.961 178.545 176.600 -0.027 0.000 1.048 23 K CA 1.472 57.735 56.287 -0.039 0.000 0.930 23 K CB -0.064 32.403 32.500 -0.055 0.000 0.716 23 K HN 0.138 nan 8.250 nan 0.000 0.444 24 A N 0.707 123.510 122.820 -0.028 0.000 2.123 24 A HA -0.013 4.386 4.320 0.132 0.000 0.214 24 A C 0.492 178.074 177.584 -0.003 0.000 1.152 24 A CA 0.310 52.340 52.037 -0.011 0.000 0.728 24 A CB -0.142 18.854 19.000 -0.007 0.000 0.814 24 A HN 0.326 nan 8.150 nan 0.000 0.464 25 R N -1.551 118.944 120.500 -0.007 0.000 3.651 25 R HA -0.158 4.261 4.340 0.132 0.000 0.292 25 R C 0.743 177.046 176.300 0.006 0.000 1.161 25 R CA 0.179 56.277 56.100 -0.002 0.000 0.787 25 R CB -2.396 27.903 30.300 -0.001 0.000 1.249 25 R HN 0.631 nan 8.270 nan 0.000 0.476 26 G N -0.337 108.470 108.800 0.011 0.000 2.621 26 G HA2 0.192 4.231 3.960 0.132 0.000 0.271 26 G HA3 0.192 4.231 3.960 0.132 0.000 0.271 26 G C 1.184 176.098 174.900 0.024 0.000 1.236 26 G CA 0.207 45.323 45.100 0.027 0.000 0.958 26 G HN 0.250 nan 8.290 nan 0.000 0.512 27 T N -3.974 110.601 114.554 0.036 0.000 3.067 27 T HA 0.312 4.742 4.350 0.132 0.000 0.261 27 T C 1.769 176.486 174.700 0.030 0.000 1.110 27 T CA 1.173 63.289 62.100 0.027 0.000 1.113 27 T CB 0.087 68.971 68.868 0.026 0.000 0.917 27 T HN 2.106 nan 8.240 nan 0.000 0.499 28 G N 0.773 109.599 108.800 0.043 0.000 2.201 28 G HA2 -0.229 3.811 3.960 0.132 0.000 0.212 28 G HA3 -0.229 3.811 3.960 0.132 0.000 0.212 28 G C 0.708 175.644 174.900 0.061 0.000 0.994 28 G CA 0.321 45.442 45.100 0.034 0.000 0.644 28 G HN 0.498 nan 8.290 nan 0.000 0.508 29 E N -0.542 119.729 120.200 0.119 0.000 2.085 29 E HA -0.084 4.345 4.350 0.132 0.000 0.194 29 E C 2.478 179.176 176.600 0.163 0.000 0.994 29 E CA 1.409 57.923 56.400 0.189 0.000 0.801 29 E CB -0.058 29.810 29.700 0.279 0.000 0.743 29 E HN 0.458 nan 8.360 nan 0.000 0.453 30 L N 0.741 122.033 121.223 0.115 0.000 2.056 30 L HA -0.122 4.297 4.340 0.132 0.000 0.207 30 L C 2.216 179.005 176.870 -0.135 0.000 1.078 30 L CA 1.817 56.553 54.840 -0.174 0.000 0.749 30 L CB -0.650 41.268 42.059 -0.235 0.000 0.901 30 L HN 0.014 nan 8.230 nan 0.000 0.433 31 T N -0.913 113.603 114.554 -0.064 0.000 2.720 31 T HA -0.259 4.171 4.350 0.132 0.000 0.268 31 T C 1.825 176.487 174.700 -0.063 0.000 1.037 31 T CA 1.808 63.869 62.100 -0.066 0.000 1.144 31 T CB -0.180 68.663 68.868 -0.041 0.000 0.864 31 T HN 0.430 nan 8.240 nan 0.000 0.444 32 Q N -0.055 119.729 119.800 -0.028 0.000 2.050 32 Q HA -0.088 4.332 4.340 0.132 0.000 0.202 32 Q C 2.320 178.298 176.000 -0.037 0.000 0.980 32 Q CA 1.068 56.865 55.803 -0.011 0.000 0.840 32 Q CB -0.247 28.512 28.738 0.036 0.000 0.898 32 Q HN 0.365 nan 8.270 nan 0.000 0.424 33 L N 0.370 121.561 121.223 -0.053 0.000 2.046 33 L HA -0.162 4.258 4.340 0.132 0.000 0.208 33 L C 1.770 178.529 176.870 -0.185 0.000 1.077 33 L CA 1.741 56.519 54.840 -0.105 0.000 0.747 33 L CB -0.714 41.271 42.059 -0.123 0.000 0.896 33 L HN 0.265 nan 8.230 nan 0.000 0.432 34 L N -0.266 120.836 121.223 -0.202 0.000 2.156 34 L HA -0.144 4.275 4.340 0.132 0.000 0.208 34 L C 2.355 179.088 176.870 -0.229 0.000 1.095 34 L CA 1.383 56.069 54.840 -0.257 0.000 0.770 34 L CB -0.571 41.352 42.059 -0.226 0.000 0.914 34 L HN 0.466 nan 8.230 nan 0.000 0.439 35 N N -0.488 118.122 118.700 -0.151 0.000 2.142 35 N HA -0.167 4.653 4.740 0.132 0.000 0.186 35 N C 1.889 177.338 175.510 -0.103 0.000 1.023 35 N CA 1.517 54.500 53.050 -0.111 0.000 0.852 35 N CB 0.079 38.526 38.487 -0.065 0.000 0.998 35 N HN 0.050 nan 8.380 nan 0.000 0.424 36 S N 0.182 115.820 115.700 -0.103 0.000 2.365 36 S HA -0.147 4.403 4.470 0.132 0.000 0.225 36 S C 1.710 176.219 174.600 -0.152 0.000 1.039 36 S CA 1.147 59.285 58.200 -0.103 0.000 1.033 36 S CB -0.601 62.542 63.200 -0.094 0.000 0.887 36 S HN 0.365 nan 8.310 nan 0.000 0.447 37 L N 2.014 123.098 121.223 -0.231 0.000 1.989 37 L HA -0.141 4.279 4.340 0.132 0.000 0.211 37 L C 2.683 179.406 176.870 -0.247 0.000 1.071 37 L CA 2.170 56.819 54.840 -0.319 0.000 0.749 37 L CB -1.190 40.556 42.059 -0.522 0.000 0.890 37 L HN 0.643 nan 8.230 nan 0.000 0.431 38 C N -2.132 117.028 119.300 -0.233 0.000 2.419 38 C HA -0.105 4.434 4.460 0.132 0.000 0.281 38 C C 2.511 177.541 174.990 0.068 0.000 1.336 38 C CA 1.043 59.988 59.018 -0.121 0.000 1.770 38 C CB -1.614 26.014 27.740 -0.187 0.000 1.929 38 C HN 0.609 nan 8.230 nan 0.000 0.509 39 T N 1.688 116.241 114.554 -0.002 0.000 2.708 39 T HA -0.026 4.403 4.350 0.132 0.000 0.266 39 T C 2.377 177.079 174.700 0.004 0.000 1.037 39 T CA 2.125 64.232 62.100 0.011 0.000 1.146 39 T CB -0.655 68.201 68.868 -0.019 0.000 0.865 39 T HN 0.797 nan 8.240 nan 0.000 0.435 40 A N 0.921 123.717 122.820 -0.039 0.000 1.908 40 A HA -0.097 4.303 4.320 0.132 0.000 0.218 40 A C 2.580 180.172 177.584 0.013 0.000 1.181 40 A CA 1.588 53.598 52.037 -0.046 0.000 0.627 40 A CB -1.095 17.837 19.000 -0.114 0.000 0.818 40 A HN 0.364 nan 8.150 nan 0.000 0.445 41 V N 0.106 120.058 119.914 0.063 0.000 2.358 41 V HA -0.257 3.942 4.120 0.132 0.000 0.246 41 V C 2.427 178.678 176.094 0.262 0.000 1.047 41 V CA 2.302 64.729 62.300 0.212 0.000 1.035 41 V CB -0.620 31.328 31.823 0.209 0.000 0.658 41 V HN 0.556 nan 8.190 nan 0.000 0.452 42 K N 0.238 120.763 120.400 0.208 0.000 2.147 42 K HA -0.091 4.308 4.320 0.132 0.000 0.205 42 K C 2.260 178.875 176.600 0.025 0.000 1.049 42 K CA 1.382 57.729 56.287 0.100 0.000 0.936 42 K CB -0.335 32.188 32.500 0.039 0.000 0.722 42 K HN 0.483 nan 8.250 nan 0.000 0.446 43 A N 1.428 124.255 122.820 0.011 0.000 1.897 43 A HA -0.097 4.303 4.320 0.132 0.000 0.215 43 A C 2.103 179.650 177.584 -0.063 0.000 1.181 43 A CA 1.065 53.086 52.037 -0.027 0.000 0.620 43 A CB -0.435 18.548 19.000 -0.027 0.000 0.821 43 A HN 0.134 nan 8.150 nan 0.000 0.443 44 I N -0.903 119.621 120.570 -0.076 0.000 2.202 44 I HA -0.208 4.042 4.170 0.132 0.000 0.242 44 I C 2.829 178.716 176.117 -0.383 0.000 1.091 44 I CA 1.439 62.617 61.300 -0.204 0.000 1.368 44 I CB -0.257 37.631 38.000 -0.186 0.000 1.058 44 I HN 0.377 nan 8.210 nan 0.000 0.410 45 S N -0.073 115.438 115.700 -0.316 0.000 2.359 45 S HA -0.266 4.284 4.470 0.132 0.000 0.224 45 S C 2.308 176.830 174.600 -0.131 0.000 1.035 45 S CA 2.163 60.226 58.200 -0.230 0.000 1.018 45 S CB -0.389 62.887 63.200 0.127 0.000 0.876 45 S HN 0.505 nan 8.310 nan 0.000 0.448 46 S N 0.842 116.491 115.700 -0.084 0.000 2.359 46 S HA -0.069 4.480 4.470 0.132 0.000 0.224 46 S C 2.113 176.671 174.600 -0.071 0.000 1.035 46 S CA 1.625 59.788 58.200 -0.062 0.000 1.018 46 S CB -0.894 62.277 63.200 -0.048 0.000 0.876 46 S HN 0.689 nan 8.310 nan 0.000 0.448 47 A N 0.818 123.583 122.820 -0.091 0.000 1.908 47 A HA -0.038 4.362 4.320 0.132 0.000 0.218 47 A C 2.402 179.936 177.584 -0.085 0.000 1.181 47 A CA 1.984 53.974 52.037 -0.079 0.000 0.627 47 A CB -1.169 17.780 19.000 -0.085 0.000 0.818 47 A HN 0.493 nan 8.150 nan 0.000 0.445 48 V N -0.382 119.444 119.914 -0.146 0.000 2.358 48 V HA -0.194 4.006 4.120 0.132 0.000 0.246 48 V C 2.422 178.482 176.094 -0.057 0.000 1.047 48 V CA 2.164 64.387 62.300 -0.128 0.000 1.035 48 V CB -0.748 30.922 31.823 -0.256 0.000 0.658 48 V HN 0.462 nan 8.190 nan 0.000 0.452 49 R N 0.254 120.724 120.500 -0.049 0.000 2.339 49 R HA 0.078 4.497 4.340 0.132 0.000 0.199 49 R C 0.669 176.960 176.300 -0.014 0.000 1.018 49 R CA 0.077 56.167 56.100 -0.017 0.000 1.036 49 R CB -0.319 29.975 30.300 -0.010 0.000 0.899 49 R HN 0.291 nan 8.270 nan 0.000 0.473 50 K N -1.556 118.834 120.400 -0.016 0.000 3.192 50 K HA -0.177 4.222 4.320 0.132 0.000 0.278 50 K C -0.468 176.137 176.600 0.008 0.000 1.164 50 K CA 0.902 57.190 56.287 0.001 0.000 0.816 50 K CB -2.511 29.992 32.500 0.005 0.000 1.256 50 K HN 0.353 nan 8.250 nan 0.000 0.497 51 A N 0.158 122.976 122.820 -0.003 0.000 2.511 51 A HA 0.439 4.839 4.320 0.132 0.000 0.242 51 A C 1.619 179.214 177.584 0.019 0.000 1.069 51 A CA 1.317 53.356 52.037 0.004 0.000 0.763 51 A CB 0.027 19.020 19.000 -0.012 0.000 1.001 51 A HN 1.239 nan 8.150 nan 0.000 0.498 52 G N 1.654 110.482 108.800 0.047 0.000 2.179 52 G HA2 -0.282 3.757 3.960 0.132 0.000 0.260 52 G HA3 -0.282 3.757 3.960 0.132 0.000 0.260 52 G C 0.918 175.908 174.900 0.150 0.000 0.977 52 G CA 0.459 45.608 45.100 0.083 0.000 0.641 52 G HN 1.045 nan 8.290 nan 0.000 0.533 53 I N 0.727 121.370 120.570 0.122 0.000 2.264 53 I HA -0.092 4.158 4.170 0.132 0.000 0.248 53 I C 2.938 179.200 176.117 0.241 0.000 1.111 53 I CA 2.071 63.472 61.300 0.168 0.000 1.382 53 I CB -0.343 37.721 38.000 0.106 0.000 1.060 53 I HN 0.408 nan 8.210 nan 0.000 0.418 54 A N 0.087 123.005 122.820 0.164 0.000 1.997 54 A HA -0.301 4.098 4.320 0.132 0.000 0.221 54 A C 2.073 179.714 177.584 0.095 0.000 1.172 54 A CA 1.958 54.062 52.037 0.112 0.000 0.645 54 A CB -1.135 17.887 19.000 0.037 0.000 0.813 54 A HN 0.618 nan 8.150 nan 0.000 0.454 55 H N -1.659 117.465 119.070 0.089 0.000 2.462 55 H HA 0.032 4.668 4.556 0.133 0.000 0.292 55 H C 1.815 177.172 175.328 0.047 0.000 1.049 55 H CA 1.292 57.375 56.048 0.058 0.000 1.334 55 H CB 0.022 29.803 29.762 0.031 0.000 1.404 55 H HN 0.405 nan 8.280 nan 0.000 0.544 56 L N -0.073 121.258 121.223 0.180 0.000 2.275 56 L HA -0.162 4.257 4.340 0.132 0.000 0.215 56 L C 1.167 177.938 176.870 -0.164 0.000 1.119 56 L CA 1.183 56.034 54.840 0.020 0.000 0.790 56 L CB -0.180 41.897 42.059 0.031 0.000 0.919 56 L HN 0.207 nan 8.230 nan 0.000 0.443 57 Y N -0.771 119.533 120.300 0.008 0.000 2.493 57 Y HA 0.378 5.008 4.550 0.132 0.000 0.275 57 Y C 1.616 177.499 175.900 -0.029 0.000 1.183 57 Y CA 0.097 58.191 58.100 -0.010 0.000 1.258 57 Y CB 0.132 38.586 38.460 -0.011 0.000 1.108 57 Y HN 0.115 nan 8.280 nan 0.000 0.521 58 G N 0.682 109.496 108.800 0.023 0.000 2.149 58 G HA2 -0.330 3.710 3.960 0.132 0.000 0.235 58 G HA3 -0.330 3.710 3.960 0.132 0.000 0.235 58 G C 1.137 176.013 174.900 -0.040 0.000 1.018 58 G CA 0.481 45.573 45.100 -0.013 0.000 0.728 58 G HN 0.555 nan 8.290 nan 0.000 0.508 59 I N -0.242 120.270 120.570 -0.096 0.000 2.264 59 I HA 0.021 4.271 4.170 0.132 0.000 0.248 59 I C 2.362 178.392 176.117 -0.146 0.000 1.111 59 I CA 2.325 63.535 61.300 -0.150 0.000 1.382 59 I CB 0.037 37.878 38.000 -0.266 0.000 1.060 59 I HN 0.454 nan 8.210 nan 0.000 0.418 60 A N 0.096 122.821 122.820 -0.159 0.000 2.423 60 A HA 0.584 4.983 4.320 0.132 0.000 0.246 60 A C 0.671 178.238 177.584 -0.028 0.000 1.278 60 A CA 0.433 52.425 52.037 -0.076 0.000 0.903 60 A CB -0.340 18.641 19.000 -0.033 0.000 0.997 60 A HN 0.573 nan 8.150 nan 0.000 0.510 71 K N 2.436 122.834 120.400 -0.003 0.000 2.453 71 K HA 0.198 4.597 4.320 0.132 0.000 0.280 71 K C 0.006 176.607 176.600 0.003 0.000 1.045 71 K CA 0.074 56.361 56.287 0.000 0.000 1.059 71 K CB 0.435 32.934 32.500 -0.001 0.000 0.901 71 K HN 0.148 nan 8.250 nan 0.000 0.475 72 K N 1.995 122.399 120.400 0.006 0.000 2.402 72 K HA -0.095 4.305 4.320 0.132 0.000 0.265 72 K C 1.168 177.773 176.600 0.009 0.000 0.978 72 K CA 0.367 56.660 56.287 0.010 0.000 0.913 72 K CB 0.234 32.741 32.500 0.013 0.000 0.954 72 K HN 0.450 nan 8.250 nan 0.000 0.511 73 L N 1.135 122.363 121.223 0.009 0.000 2.093 73 L HA -0.197 4.223 4.340 0.132 0.000 0.208 73 L C 1.658 178.533 176.870 0.010 0.000 1.085 73 L CA 1.440 56.280 54.840 0.001 0.000 0.755 73 L CB -0.372 41.683 42.059 -0.006 0.000 0.904 73 L HN 0.794 nan 8.230 nan 0.000 0.435 74 D N -0.791 119.622 120.400 0.023 0.000 2.178 74 D HA -0.133 4.586 4.640 0.132 0.000 0.202 74 D C 2.034 178.356 176.300 0.037 0.000 0.974 74 D CA 1.002 55.024 54.000 0.037 0.000 0.841 74 D CB -0.602 40.222 40.800 0.039 0.000 0.953 74 D HN 0.167 nan 8.370 nan 0.000 0.478 75 V N 0.782 120.711 119.914 0.025 0.000 2.255 75 V HA -0.175 4.024 4.120 0.132 0.000 0.243 75 V C 2.628 178.737 176.094 0.024 0.000 1.038 75 V CA 1.363 63.677 62.300 0.023 0.000 1.008 75 V CB -0.742 31.089 31.823 0.014 0.000 0.645 75 V HN 0.175 nan 8.190 nan 0.000 0.449 76 L N 0.498 121.729 121.223 0.012 0.000 2.051 76 L HA -0.198 4.221 4.340 0.132 0.000 0.214 76 L C 2.432 179.307 176.870 0.008 0.000 1.076 76 L CA 2.434 57.276 54.840 0.004 0.000 0.758 76 L CB -0.852 41.202 42.059 -0.009 0.000 0.890 76 L HN 0.309 nan 8.230 nan 0.000 0.433 77 S N -0.314 115.397 115.700 0.017 0.000 2.368 77 S HA -0.189 4.361 4.470 0.132 0.000 0.225 77 S C 1.806 176.448 174.600 0.070 0.000 1.030 77 S CA 1.418 59.636 58.200 0.031 0.000 0.999 77 S CB -0.650 62.578 63.200 0.046 0.000 0.844 77 S HN 0.637 nan 8.310 nan 0.000 0.459 78 N N 1.520 120.283 118.700 0.105 0.000 2.084 78 N HA -0.125 4.695 4.740 0.132 0.000 0.190 78 N C 1.105 176.685 175.510 0.117 0.000 1.030 78 N CA 1.576 54.732 53.050 0.176 0.000 0.849 78 N CB -0.262 38.304 38.487 0.131 0.000 1.012 78 N HN 0.183 nan 8.380 nan 0.000 0.423 79 D N 0.011 120.445 120.400 0.057 0.000 2.117 79 D HA -0.097 4.622 4.640 0.132 0.000 0.197 79 D C 2.030 178.328 176.300 -0.003 0.000 0.987 79 D CA 0.558 54.575 54.000 0.027 0.000 0.829 79 D CB -0.351 40.457 40.800 0.014 0.000 0.961 79 D HN 0.302 nan 8.370 nan 0.000 0.460 80 L N 0.336 121.551 121.223 -0.014 0.000 1.971 80 L HA -0.201 4.218 4.340 0.132 0.000 0.215 80 L C 2.561 179.378 176.870 -0.089 0.000 1.072 80 L CA 0.991 55.805 54.840 -0.044 0.000 0.758 80 L CB -0.621 41.415 42.059 -0.039 0.000 0.889 80 L HN -0.028 nan 8.230 nan 0.000 0.433 81 V N -0.687 119.148 119.914 -0.131 0.000 2.287 81 V HA -0.333 3.867 4.120 0.132 0.000 0.248 81 V C 2.599 178.516 176.094 -0.295 0.000 1.053 81 V CA 1.735 63.842 62.300 -0.320 0.000 1.027 81 V CB -0.490 30.949 31.823 -0.639 0.000 0.646 81 V HN 0.379 nan 8.190 nan 0.000 0.447 82 M N 0.051 119.583 119.600 -0.114 0.000 2.080 82 M HA -0.189 4.370 4.480 0.132 0.000 0.260 82 M C 2.153 178.423 176.300 -0.049 0.000 1.068 82 M CA 2.029 57.327 55.300 -0.003 0.000 1.109 82 M CB -1.637 31.023 32.600 0.099 0.000 1.342 82 M HN 0.478 nan 8.290 nan 0.000 0.405 83 N N 0.165 118.833 118.700 -0.052 0.000 2.084 83 N HA -0.102 4.717 4.740 0.132 0.000 0.190 83 N C 1.543 177.006 175.510 -0.079 0.000 1.030 83 N CA 1.422 54.438 53.050 -0.056 0.000 0.849 83 N CB 0.013 38.475 38.487 -0.043 0.000 1.012 83 N HN 0.110 nan 8.380 nan 0.000 0.423 84 M N -0.054 119.490 119.600 -0.094 0.000 2.296 84 M HA -0.017 4.543 4.480 0.132 0.000 0.265 84 M C 1.845 178.078 176.300 -0.112 0.000 1.064 84 M CA 0.864 56.106 55.300 -0.097 0.000 1.109 84 M CB -0.812 31.724 32.600 -0.106 0.000 1.396 84 M HN 0.259 nan 8.290 nan 0.000 0.430 85 L N -0.560 120.581 121.223 -0.137 0.000 2.068 85 L HA -0.166 4.253 4.340 0.132 0.000 0.204 85 L C 2.445 179.258 176.870 -0.095 0.000 1.076 85 L CA 0.956 55.722 54.840 -0.123 0.000 0.753 85 L CB -0.518 41.450 42.059 -0.152 0.000 0.910 85 L HN 0.242 nan 8.230 nan 0.000 0.439 86 K N 0.293 120.636 120.400 -0.096 0.000 2.044 86 K HA -0.182 4.218 4.320 0.132 0.000 0.210 86 K C 2.044 178.501 176.600 -0.239 0.000 1.049 86 K CA 1.940 58.150 56.287 -0.128 0.000 0.927 86 K CB -0.240 32.199 32.500 -0.103 0.000 0.713 86 K HN 0.333 nan 8.250 nan 0.000 0.443 87 S N 0.182 115.759 115.700 -0.205 0.000 2.603 87 S HA -0.030 4.520 4.470 0.132 0.000 0.220 87 S C 1.692 176.200 174.600 -0.153 0.000 0.967 87 S CA 0.763 58.810 58.200 -0.255 0.000 0.920 87 S CB -0.012 63.121 63.200 -0.111 0.000 0.773 87 S HN 0.267 nan 8.310 nan 0.000 0.529 88 S N 0.649 116.294 115.700 -0.091 0.000 2.496 88 S HA 0.154 4.704 4.470 0.132 0.000 0.224 88 S C 0.667 175.413 174.600 0.244 0.000 0.996 88 S CA -0.046 58.194 58.200 0.068 0.000 0.927 88 S CB -1.169 62.038 63.200 0.012 0.000 0.774 88 S HN 0.529 nan 8.310 nan 0.000 0.524 89 F N -0.115 119.840 119.950 0.008 0.000 3.034 89 F HA -0.271 4.255 4.527 -0.002 0.000 0.286 89 F C 1.263 177.084 175.800 0.035 0.000 0.804 89 F CA 0.416 58.426 58.000 0.016 0.000 1.161 89 F CB -1.705 37.300 39.000 0.009 0.000 1.317 89 F HN 0.441 nan 8.300 nan 0.000 0.453 90 A N -1.185 121.733 122.820 0.163 0.000 2.508 90 A HA 0.471 4.871 4.320 0.132 0.000 0.250 90 A C 0.932 178.639 177.584 0.205 0.000 1.208 90 A CA 0.798 52.952 52.037 0.195 0.000 0.960 90 A CB 0.301 19.416 19.000 0.192 0.000 1.099 90 A HN 0.414 nan 8.150 nan 0.000 0.542 91 T N -3.966 110.657 114.554 0.116 0.000 2.916 91 T HA 0.464 4.893 4.350 0.132 0.000 0.292 91 T C 0.531 175.266 174.700 0.060 0.000 1.055 91 T CA 0.012 62.179 62.100 0.112 0.000 1.009 91 T CB 1.512 70.434 68.868 0.091 0.000 1.118 91 T HN 0.708 nan 8.240 nan 0.000 0.497 92 C N 0.335 119.673 119.300 0.064 0.000 3.685 92 C HA 0.659 5.198 4.460 0.132 0.000 0.513 92 C C -0.172 174.844 174.990 0.043 0.000 1.448 92 C CA -0.293 58.747 59.018 0.037 0.000 2.275 92 C CB -0.552 27.202 27.740 0.023 0.000 3.373 92 C HN 0.682 nan 8.230 nan 0.000 0.627 93 V N 2.320 122.276 119.914 0.069 0.000 2.623 93 V HA 0.566 4.765 4.120 0.132 0.000 0.304 93 V C -0.985 175.175 176.094 0.111 0.000 1.054 93 V CA -0.185 62.158 62.300 0.072 0.000 0.882 93 V CB 1.792 33.648 31.823 0.055 0.000 1.002 93 V HN 0.385 nan 8.190 nan 0.000 0.424 94 L N 4.947 126.237 121.223 0.112 0.000 2.376 94 L HA 0.678 5.097 4.340 0.132 0.000 0.275 94 L C -0.829 176.086 176.870 0.075 0.000 0.987 94 L CA -0.765 54.179 54.840 0.175 0.000 0.828 94 L CB 2.151 44.359 42.059 0.248 0.000 1.249 94 L HN 0.360 nan 8.230 nan 0.000 0.409 95 V N 2.029 121.950 119.914 0.012 0.000 2.398 95 V HA 0.489 4.689 4.120 0.132 0.000 0.286 95 V C 0.001 175.758 176.094 -0.561 0.000 1.026 95 V CA -0.229 61.974 62.300 -0.161 0.000 0.868 95 V CB 1.776 33.554 31.823 -0.074 0.000 0.982 95 V HN 0.801 nan 8.190 nan 0.000 0.443 96 S N 2.530 117.822 115.700 -0.680 0.000 2.536 96 S HA 0.346 4.895 4.470 0.132 0.000 0.298 96 S C 0.843 174.983 174.600 -0.767 0.000 1.083 96 S CA -0.521 57.022 58.200 -1.094 0.000 0.995 96 S CB 1.896 64.501 63.200 -0.990 0.000 1.058 96 S HN 0.830 nan 8.310 nan 0.000 0.488 97 E N 1.664 121.271 120.200 -0.988 0.000 2.219 97 E HA -0.167 4.262 4.350 0.132 0.000 0.198 97 E C 0.808 177.265 176.600 -0.237 0.000 0.998 97 E CA 1.396 57.457 56.400 -0.564 0.000 0.818 97 E CB 0.122 29.651 29.700 -0.287 0.000 0.741 97 E HN 0.668 nan 8.360 nan 0.000 0.477 98 E N 0.440 120.505 120.200 -0.225 0.000 2.385 98 E HA 0.001 4.431 4.350 0.132 0.000 0.194 98 E C -0.080 176.453 176.600 -0.111 0.000 1.013 98 E CA 0.333 56.659 56.400 -0.122 0.000 0.866 98 E CB 0.225 29.886 29.700 -0.066 0.000 0.832 98 E HN 0.221 nan 8.360 nan 0.000 0.500 99 D N 0.631 120.962 120.400 -0.115 0.000 2.278 99 D HA 0.054 4.773 4.640 0.132 0.000 0.245 99 D C 0.978 177.253 176.300 -0.041 0.000 1.052 99 D CA -0.223 53.742 54.000 -0.058 0.000 0.834 99 D CB 2.282 43.068 40.800 -0.023 0.000 1.194 99 D HN -0.151 nan 8.370 nan 0.000 0.481 100 K N 2.063 122.402 120.400 -0.101 0.000 2.002 100 K HA -0.114 4.285 4.320 0.132 0.000 0.209 100 K C 0.490 176.991 176.600 -0.164 0.000 1.048 100 K CA 1.434 57.582 56.287 -0.231 0.000 0.930 100 K CB 0.062 32.375 32.500 -0.311 0.000 0.714 100 K HN 0.439 nan 8.250 nan 0.000 0.438 101 H N -0.578 118.550 119.070 0.095 0.000 2.544 101 H HA 0.484 5.119 4.556 0.132 0.000 0.342 101 H C -0.658 174.705 175.328 0.058 0.000 1.185 101 H CA -0.487 55.610 56.048 0.082 0.000 1.264 101 H CB 1.361 31.148 29.762 0.041 0.000 1.607 101 H HN 0.332 nan 8.280 nan 0.000 0.550 102 A N 1.829 124.747 122.820 0.163 0.000 2.477 102 A HA 0.194 4.593 4.320 0.132 0.000 0.246 102 A C 0.077 177.707 177.584 0.078 0.000 1.078 102 A CA -0.261 51.821 52.037 0.075 0.000 0.770 102 A CB -0.555 18.471 19.000 0.044 0.000 1.011 102 A HN 0.415 nan 8.150 nan 0.000 0.494 103 I N 3.326 123.932 120.570 0.060 0.000 2.416 103 I HA 0.125 4.374 4.170 0.132 0.000 0.288 103 I C -0.019 176.125 176.117 0.046 0.000 1.051 103 I CA 0.030 61.363 61.300 0.056 0.000 1.375 103 I CB 0.857 38.895 38.000 0.063 0.000 1.407 103 I HN 0.349 nan 8.210 nan 0.000 0.516 104 I N 7.748 128.335 120.570 0.030 0.000 2.304 104 I HA 0.206 4.456 4.170 0.132 0.000 0.291 104 I C 0.168 176.291 176.117 0.010 0.000 1.018 104 I CA -0.663 60.649 61.300 0.019 0.000 1.260 104 I CB 0.792 38.797 38.000 0.008 0.000 1.390 104 I HN 0.092 nan 8.210 nan 0.000 0.475 105 V N 6.705 126.624 119.914 0.008 0.000 2.673 105 V HA -0.045 4.155 4.120 0.132 0.000 0.303 105 V C 1.076 177.159 176.094 -0.019 0.000 1.046 105 V CA -0.503 61.789 62.300 -0.013 0.000 1.126 105 V CB 0.178 31.987 31.823 -0.022 0.000 0.934 105 V HN 0.885 nan 8.190 nan 0.000 0.487 106 E N 6.408 126.588 120.200 -0.032 0.000 2.442 106 E HA 0.011 4.440 4.350 0.132 0.000 0.262 106 E C -1.969 174.620 176.600 -0.018 0.000 1.004 106 E CA -1.147 55.239 56.400 -0.025 0.000 0.928 106 E CB 0.378 30.059 29.700 -0.031 0.000 0.937 106 E HN 0.393 nan 8.360 nan 0.000 0.446 107 P HA -0.212 nan 4.420 nan 0.000 0.217 107 P C 0.659 177.978 177.300 0.031 0.000 1.148 107 P CA 1.500 64.607 63.100 0.012 0.000 0.834 107 P CB 0.157 31.865 31.700 0.013 0.000 0.783 108 E N -0.993 119.228 120.200 0.035 0.000 2.358 108 E HA -0.067 4.362 4.350 0.132 0.000 0.195 108 E C 1.287 177.973 176.600 0.142 0.000 1.010 108 E CA 0.662 57.116 56.400 0.090 0.000 0.856 108 E CB -0.066 29.687 29.700 0.089 0.000 0.795 108 E HN 0.290 nan 8.360 nan 0.000 0.504 109 K N 0.124 120.513 120.400 -0.018 0.000 2.374 109 K HA 0.170 4.569 4.320 0.132 0.000 0.202 109 K C -0.015 176.539 176.600 -0.076 0.000 1.040 109 K CA -0.208 55.933 56.287 -0.242 0.000 1.085 109 K CB 0.704 32.932 32.500 -0.454 0.000 0.873 109 K HN -0.132 nan 8.250 nan 0.000 0.539 110 R N 0.757 121.271 120.500 0.023 0.000 2.442 110 R HA 0.167 4.586 4.340 0.132 0.000 0.291 110 R C 0.403 176.746 176.300 0.071 0.000 1.069 110 R CA 0.005 56.123 56.100 0.031 0.000 1.022 110 R CB 0.986 31.300 30.300 0.023 0.000 0.976 110 R HN 0.134 nan 8.270 nan 0.000 0.443 111 G N 0.702 109.537 108.800 0.059 0.000 3.105 111 G HA2 0.205 4.244 3.960 0.132 0.000 0.277 111 G HA3 0.205 4.244 3.960 0.132 0.000 0.277 111 G C -0.126 174.768 174.900 -0.009 0.000 1.375 111 G CA -0.708 44.426 45.100 0.058 0.000 0.962 111 G HN 0.610 nan 8.290 nan 0.000 0.541 112 K N -1.494 118.839 120.400 -0.112 0.000 2.426 112 K HA 0.211 4.610 4.320 0.132 0.000 0.193 112 K C -0.552 175.814 176.600 -0.389 0.000 1.028 112 K CA 0.314 56.422 56.287 -0.299 0.000 1.047 112 K CB 0.001 32.230 32.500 -0.452 0.000 0.821 112 K HN 0.333 nan 8.250 nan 0.000 0.513 113 Y N 0.757 121.086 120.300 0.048 0.000 2.419 113 Y HA 0.389 5.018 4.550 0.131 0.000 0.328 113 Y C -0.064 175.885 175.900 0.082 0.000 1.162 113 Y CA -1.376 56.762 58.100 0.064 0.000 1.174 113 Y CB 1.725 40.215 38.460 0.049 0.000 1.228 113 Y HN -0.329 nan 8.280 nan 0.000 0.473 114 V N 3.644 123.743 119.914 0.308 0.000 2.398 114 V HA 0.444 4.643 4.120 0.132 0.000 0.286 114 V C -0.706 175.573 176.094 0.309 0.000 1.026 114 V CA -0.832 61.622 62.300 0.255 0.000 0.868 114 V CB 1.377 33.328 31.823 0.214 0.000 0.982 114 V HN 0.518 nan 8.190 nan 0.000 0.443 115 V N 4.083 124.158 119.914 0.268 0.000 2.409 115 V HA 0.405 4.604 4.120 0.132 0.000 0.291 115 V C -0.195 176.124 176.094 0.375 0.000 1.020 115 V CA -0.517 61.963 62.300 0.300 0.000 0.848 115 V CB 1.593 33.553 31.823 0.229 0.000 0.990 115 V HN 0.955 nan 8.190 nan 0.000 0.430 116 C N 6.398 125.925 119.300 0.378 0.000 2.303 116 C HA 0.880 5.420 4.460 0.132 0.000 0.326 116 C C -0.267 174.966 174.990 0.406 0.000 1.285 116 C CA -0.826 58.383 59.018 0.319 0.000 1.675 116 C CB -0.401 27.550 27.740 0.351 0.000 2.289 116 C HN 0.854 nan 8.230 nan 0.000 0.512 117 F N 0.403 120.432 119.950 0.132 0.000 2.641 117 F HA 0.630 5.235 4.527 0.131 0.000 0.308 117 F C -1.118 174.672 175.800 -0.017 0.000 1.105 117 F CA -1.092 56.988 58.000 0.133 0.000 0.964 117 F CB 1.009 40.088 39.000 0.132 0.000 1.294 117 F HN 0.348 nan 8.300 nan 0.000 0.442 118 D N 4.576 125.118 120.400 0.236 0.000 2.427 118 D HA 0.393 5.113 4.640 0.132 0.000 0.226 118 D C -1.879 174.597 176.300 0.293 0.000 1.076 118 D CA -2.654 51.432 54.000 0.144 0.000 0.849 118 D CB 2.121 43.073 40.800 0.254 0.000 1.052 118 D HN 0.314 nan 8.370 nan 0.000 0.515 119 P HA -0.002 nan 4.420 nan 0.000 0.220 119 P C 0.305 177.748 177.300 0.239 0.000 1.152 119 P CA 0.225 63.532 63.100 0.344 0.000 0.812 119 P CB 0.828 32.733 31.700 0.342 0.000 0.792 120 L N 0.489 121.822 121.223 0.184 0.000 2.514 120 L HA 0.388 4.808 4.340 0.132 0.000 0.257 120 L C -1.010 175.947 176.870 0.145 0.000 1.101 120 L CA -0.922 54.020 54.840 0.171 0.000 0.911 120 L CB 0.699 42.827 42.059 0.113 0.000 1.162 120 L HN -0.290 nan 8.230 nan 0.000 0.477 121 D N 2.648 123.142 120.400 0.158 0.000 2.390 121 D HA 0.473 5.192 4.640 0.132 0.000 0.249 121 D C 1.286 177.645 176.300 0.097 0.000 1.144 121 D CA 1.452 55.524 54.000 0.120 0.000 0.880 121 D CB 0.928 41.787 40.800 0.099 0.000 1.182 121 D HN 0.795 nan 8.370 nan 0.000 0.451 122 G N 2.514 111.366 108.800 0.086 0.000 2.143 122 G HA2 -0.342 3.698 3.960 0.132 0.000 0.249 122 G HA3 -0.342 3.698 3.960 0.132 0.000 0.249 122 G C 1.175 176.118 174.900 0.072 0.000 0.981 122 G CA 0.870 46.013 45.100 0.071 0.000 0.665 122 G HN 0.830 nan 8.290 nan 0.000 0.528 123 S N 0.422 116.169 115.700 0.078 0.000 2.419 123 S HA -0.084 4.465 4.470 0.132 0.000 0.233 123 S C 2.567 177.203 174.600 0.059 0.000 1.016 123 S CA 1.901 60.142 58.200 0.068 0.000 0.974 123 S CB -0.513 62.727 63.200 0.066 0.000 0.786 123 S HN 1.766 nan 8.310 nan 0.000 0.492 124 S N 2.352 118.090 115.700 0.064 0.000 2.474 124 S HA 0.009 4.558 4.470 0.132 0.000 0.235 124 S C 0.977 175.613 174.600 0.059 0.000 0.997 124 S CA 0.580 58.817 58.200 0.061 0.000 0.949 124 S CB -0.715 62.526 63.200 0.069 0.000 0.766 124 S HN 0.709 nan 8.310 nan 0.000 0.517 125 N N 0.661 119.396 118.700 0.059 0.000 2.538 125 N HA 0.342 5.162 4.740 0.132 0.000 0.291 125 N C 0.237 175.773 175.510 0.044 0.000 1.323 125 N CA -0.038 53.043 53.050 0.051 0.000 0.934 125 N CB 0.571 39.088 38.487 0.050 0.000 1.255 125 N HN 0.382 nan 8.380 nan 0.000 0.509 126 I N 0.255 120.851 120.570 0.044 0.000 3.428 126 I HA -0.083 4.166 4.170 0.132 0.000 0.286 126 I C 0.425 176.563 176.117 0.035 0.000 1.287 126 I CA 0.829 62.154 61.300 0.041 0.000 1.396 126 I CB 0.301 38.325 38.000 0.040 0.000 1.062 126 I HN -0.007 nan 8.210 nan 0.000 0.471 127 D N -0.211 120.211 120.400 0.036 0.000 2.277 127 D HA -0.131 4.588 4.640 0.132 0.000 0.208 127 D C 2.005 178.322 176.300 0.029 0.000 0.962 127 D CA 0.851 54.871 54.000 0.034 0.000 0.865 127 D CB -0.018 40.804 40.800 0.037 0.000 0.939 127 D HN 0.525 nan 8.370 nan 0.000 0.510 128 C N -0.446 118.871 119.300 0.029 0.000 2.791 128 C HA 0.422 4.962 4.460 0.132 0.000 0.270 128 C C 1.115 176.117 174.990 0.021 0.000 1.257 128 C CA -0.656 58.377 59.018 0.024 0.000 1.699 128 C CB -1.351 26.403 27.740 0.024 0.000 1.904 128 C HN 0.386 nan 8.230 nan 0.000 0.603 129 L N -0.765 120.472 121.223 0.024 0.000 4.089 129 L HA -0.144 4.276 4.340 0.132 0.000 0.408 129 L C 0.549 177.435 176.870 0.027 0.000 1.184 129 L CA 0.161 55.016 54.840 0.024 0.000 0.947 129 L CB -2.266 39.804 42.059 0.018 0.000 2.066 129 L HN 0.463 nan 8.230 nan 0.000 0.851 130 V N 0.778 120.707 119.914 0.026 0.000 2.843 130 V HA 0.166 4.365 4.120 0.132 0.000 0.305 130 V C 1.328 177.441 176.094 0.033 0.000 1.065 130 V CA 0.571 62.883 62.300 0.021 0.000 1.116 130 V CB 1.768 33.597 31.823 0.010 0.000 0.968 130 V HN 0.363 nan 8.190 nan 0.000 0.487 131 S N 4.368 120.084 115.700 0.027 0.000 2.558 131 S HA 0.256 4.805 4.470 0.132 0.000 0.293 131 S C -0.182 174.450 174.600 0.054 0.000 1.292 131 S CA 0.166 58.392 58.200 0.043 0.000 1.063 131 S CB 0.577 63.785 63.200 0.013 0.000 0.831 131 S HN 1.019 nan 8.310 nan 0.000 0.499 132 V N 0.415 120.402 119.914 0.121 0.000 3.164 132 V HA 1.115 5.315 4.120 0.132 0.000 0.313 132 V C 0.271 176.496 176.094 0.219 0.000 1.188 132 V CA -0.484 61.910 62.300 0.157 0.000 1.058 132 V CB 1.681 33.612 31.823 0.180 0.000 1.110 132 V HN 0.974 nan 8.190 nan 0.000 0.453 133 G N -0.735 108.199 108.800 0.224 0.000 2.623 133 G HA2 0.608 4.647 3.960 0.132 0.000 0.290 133 G HA3 0.608 4.647 3.960 0.132 0.000 0.290 133 G C -1.268 173.770 174.900 0.230 0.000 1.437 133 G CA -0.345 44.811 45.100 0.093 0.000 0.798 133 G HN 0.889 nan 8.290 nan 0.000 0.488 134 T N 0.789 115.453 114.554 0.182 0.000 2.807 134 T HA 0.627 5.057 4.350 0.132 0.000 0.279 134 T C -0.231 174.639 174.700 0.282 0.000 0.993 134 T CA -0.108 62.162 62.100 0.283 0.000 0.970 134 T CB 1.038 70.109 68.868 0.338 0.000 0.950 134 T HN 0.410 nan 8.240 nan 0.000 0.441 135 I N 4.355 125.103 120.570 0.296 0.000 2.474 135 I HA 0.669 4.918 4.170 0.132 0.000 0.294 135 I C -0.820 175.510 176.117 0.354 0.000 1.005 135 I CA -1.145 60.299 61.300 0.240 0.000 1.113 135 I CB 1.447 39.543 38.000 0.160 0.000 1.289 135 I HN 0.638 nan 8.210 nan 0.000 0.436 136 F N 2.829 122.873 119.950 0.157 0.000 2.601 136 F HA 0.929 5.536 4.527 0.135 0.000 0.309 136 F C -0.397 175.435 175.800 0.054 0.000 1.089 136 F CA -0.911 57.174 58.000 0.141 0.000 0.940 136 F CB 1.644 40.681 39.000 0.061 0.000 1.273 136 F HN 0.406 nan 8.300 nan 0.000 0.450 137 G N 2.899 111.804 108.800 0.175 0.000 2.643 137 G HA2 0.671 4.710 3.960 0.132 0.000 0.305 137 G HA3 0.671 4.710 3.960 0.132 0.000 0.305 137 G C -1.804 173.067 174.900 -0.049 0.000 1.387 137 G CA -0.914 44.143 45.100 -0.073 0.000 0.982 137 G HN 0.774 nan 8.290 nan 0.000 0.501 138 I N 1.758 122.199 120.570 -0.216 0.000 2.362 138 I HA 0.374 4.624 4.170 0.132 0.000 0.289 138 I C -0.973 174.966 176.117 -0.296 0.000 0.994 138 I CA -0.781 60.432 61.300 -0.144 0.000 1.158 138 I CB 1.500 39.431 38.000 -0.115 0.000 1.315 138 I HN 0.375 nan 8.210 nan 0.000 0.451 139 Y N 4.260 124.626 120.300 0.111 0.000 2.446 139 Y HA 0.549 5.176 4.550 0.128 0.000 0.338 139 Y C 0.368 176.433 175.900 0.275 0.000 1.055 139 Y CA -0.876 57.303 58.100 0.132 0.000 1.101 139 Y CB 1.365 39.874 38.460 0.081 0.000 1.221 139 Y HN 0.414 nan 8.280 nan 0.000 0.460 140 R N 2.068 122.805 120.500 0.395 0.000 2.442 140 R HA 0.122 4.541 4.340 0.132 0.000 0.291 140 R C -0.248 176.122 176.300 0.116 0.000 1.069 140 R CA -0.444 55.767 56.100 0.184 0.000 1.022 140 R CB 0.453 30.823 30.300 0.116 0.000 0.976 140 R HN 0.581 nan 8.270 nan 0.000 0.443 141 K N 2.814 123.224 120.400 0.017 0.000 2.451 141 K HA -0.055 4.345 4.320 0.132 0.000 0.280 141 K C 0.214 176.809 176.600 -0.008 0.000 1.020 141 K CA 0.119 56.409 56.287 0.006 0.000 1.008 141 K CB 0.675 33.163 32.500 -0.021 0.000 0.917 141 K HN 0.321 nan 8.250 nan 0.000 0.478 142 K N 1.306 121.705 120.400 -0.002 0.000 2.361 142 K HA 0.044 4.444 4.320 0.132 0.000 0.194 142 K C 0.241 176.836 176.600 -0.008 0.000 1.032 142 K CA 0.340 56.627 56.287 -0.000 0.000 1.048 142 K CB 0.454 32.957 32.500 0.005 0.000 0.842 142 K HN 0.746 nan 8.250 nan 0.000 0.526 143 S N -1.073 114.619 115.700 -0.013 0.000 2.667 143 S HA 0.284 4.834 4.470 0.132 0.000 0.292 143 S C 0.725 175.316 174.600 -0.015 0.000 1.126 143 S CA -0.456 57.737 58.200 -0.013 0.000 0.881 143 S CB 1.655 64.848 63.200 -0.012 0.000 1.132 143 S HN 0.076 nan 8.310 nan 0.000 0.492 144 T N -1.882 112.664 114.554 -0.013 0.000 3.107 144 T HA 0.213 4.642 4.350 0.132 0.000 0.249 144 T C -0.140 174.553 174.700 -0.010 0.000 1.096 144 T CA -0.189 61.903 62.100 -0.013 0.000 1.012 144 T CB -0.687 68.174 68.868 -0.012 0.000 0.977 144 T HN 0.557 nan 8.240 nan 0.000 0.527 145 D N 2.718 123.112 120.400 -0.010 0.000 2.443 145 D HA 0.117 4.837 4.640 0.132 0.000 0.234 145 D C 0.446 176.741 176.300 -0.008 0.000 1.172 145 D CA 0.190 54.185 54.000 -0.008 0.000 0.878 145 D CB 0.381 41.176 40.800 -0.009 0.000 1.204 145 D HN 0.489 nan 8.370 nan 0.000 0.453 146 E N 1.827 122.023 120.200 -0.006 0.000 2.529 146 E HA 0.020 4.449 4.350 0.132 0.000 0.259 146 E C -2.183 174.414 176.600 -0.005 0.000 0.966 146 E CA -1.007 55.390 56.400 -0.005 0.000 0.937 146 E CB 0.325 30.022 29.700 -0.005 0.000 0.923 146 E HN 0.107 nan 8.360 nan 0.000 0.468 147 P HA 0.016 nan 4.420 nan 0.000 0.268 147 P C -1.075 176.225 177.300 -0.001 0.000 1.205 147 P CA 0.005 63.105 63.100 -0.001 0.000 0.771 147 P CB 0.991 32.694 31.700 0.004 0.000 0.858 148 S N -0.251 115.448 115.700 -0.001 0.000 2.643 148 S HA 0.198 4.747 4.470 0.132 0.000 0.270 148 S C 1.003 175.603 174.600 0.001 0.000 1.166 148 S CA -0.710 57.490 58.200 -0.001 0.000 0.815 148 S CB 1.253 64.450 63.200 -0.005 0.000 1.139 148 S HN 0.365 nan 8.310 nan 0.000 0.472 149 E N 0.914 121.118 120.200 0.008 0.000 2.197 149 E HA -0.261 4.169 4.350 0.132 0.000 0.205 149 E C 1.454 178.044 176.600 -0.016 0.000 1.029 149 E CA 2.054 58.459 56.400 0.007 0.000 0.828 149 E CB -0.291 29.428 29.700 0.031 0.000 0.737 149 E HN 0.625 nan 8.360 nan 0.000 0.464 150 K N 0.130 120.519 120.400 -0.018 0.000 2.280 150 K HA -0.138 4.261 4.320 0.132 0.000 0.202 150 K C 1.557 178.126 176.600 -0.051 0.000 1.047 150 K CA 1.235 57.503 56.287 -0.033 0.000 0.942 150 K CB 0.074 32.560 32.500 -0.023 0.000 0.739 150 K HN 0.205 nan 8.250 nan 0.000 0.457 151 D N 0.502 120.877 120.400 -0.041 0.000 2.264 151 D HA -0.101 4.618 4.640 0.132 0.000 0.208 151 D C 1.551 177.791 176.300 -0.099 0.000 0.966 151 D CA 0.930 54.900 54.000 -0.050 0.000 0.864 151 D CB 0.156 40.946 40.800 -0.017 0.000 0.933 151 D HN 0.239 nan 8.370 nan 0.000 0.499 152 A N 0.238 122.996 122.820 -0.104 0.000 2.178 152 A HA 0.087 4.487 4.320 0.132 0.000 0.211 152 A C 1.384 178.810 177.584 -0.264 0.000 1.157 152 A CA -0.090 51.844 52.037 -0.173 0.000 0.780 152 A CB -0.162 18.797 19.000 -0.069 0.000 0.828 152 A HN 0.138 nan 8.150 nan 0.000 0.476 153 L N 1.573 122.687 121.223 -0.183 0.000 2.391 153 L HA 0.158 4.577 4.340 0.132 0.000 0.249 153 L C -0.302 176.451 176.870 -0.195 0.000 1.308 153 L CA 0.009 54.753 54.840 -0.161 0.000 1.209 153 L CB -0.562 41.442 42.059 -0.091 0.000 1.401 153 L HN 0.432 nan 8.230 nan 0.000 0.416 154 Q N 2.079 121.681 119.800 -0.330 0.000 2.377 154 Q HA 0.512 4.932 4.340 0.132 0.000 0.271 154 Q C -2.415 173.481 176.000 -0.174 0.000 1.077 154 Q CA -2.164 53.471 55.803 -0.281 0.000 0.820 154 Q CB 2.397 30.881 28.738 -0.423 0.000 1.347 154 Q HN 0.104 nan 8.270 nan 0.000 0.444 155 P HA -0.054 nan 4.420 nan 0.000 0.270 155 P C 0.350 177.764 177.300 0.189 0.000 1.223 155 P CA 0.154 63.289 63.100 0.058 0.000 0.785 155 P CB 0.623 32.358 31.700 0.057 0.000 0.923 156 G N 2.282 111.201 108.800 0.198 0.000 2.462 156 G HA2 -0.241 3.798 3.960 0.132 0.000 0.220 156 G HA3 -0.241 3.798 3.960 0.132 0.000 0.220 156 G C 1.524 176.559 174.900 0.225 0.000 1.121 156 G CA 0.118 45.363 45.100 0.242 0.000 0.758 156 G HN 0.443 nan 8.290 nan 0.000 0.559 157 R N 0.424 121.039 120.500 0.193 0.000 2.170 157 R HA -0.084 4.335 4.340 0.132 0.000 0.242 157 R C 1.544 177.961 176.300 0.195 0.000 1.145 157 R CA 1.159 57.369 56.100 0.183 0.000 0.984 157 R CB -0.361 30.014 30.300 0.125 0.000 0.869 157 R HN 0.286 nan 8.270 nan 0.000 0.455 158 N N 0.478 119.314 118.700 0.227 0.000 2.461 158 N HA 0.043 4.862 4.740 0.132 0.000 0.188 158 N C 0.313 175.929 175.510 0.177 0.000 1.134 158 N CA 0.196 53.392 53.050 0.242 0.000 0.878 158 N CB 0.029 38.694 38.487 0.296 0.000 0.972 158 N HN 0.124 nan 8.380 nan 0.000 0.456 159 L N 0.175 121.360 121.223 -0.063 0.000 2.490 159 L HA -0.006 4.413 4.340 0.132 0.000 0.274 159 L C 1.452 178.108 176.870 -0.356 0.000 1.201 159 L CA -0.132 54.374 54.840 -0.558 0.000 0.869 159 L CB 0.991 42.430 42.059 -1.033 0.000 1.123 159 L HN -0.075 nan 8.230 nan 0.000 0.484 160 V N 2.685 122.411 119.914 -0.314 0.000 2.949 160 V HA 0.273 4.472 4.120 0.132 0.000 0.245 160 V C 0.578 176.579 176.094 -0.155 0.000 1.086 160 V CA 1.126 63.359 62.300 -0.112 0.000 1.097 160 V CB 0.699 32.523 31.823 0.001 0.000 0.762 160 V HN 0.861 nan 8.190 nan 0.000 0.470 161 A N -0.999 121.627 122.820 -0.323 0.000 2.594 161 A HA 0.901 5.300 4.320 0.132 0.000 0.296 161 A C -1.005 176.390 177.584 -0.317 0.000 1.061 161 A CA 0.183 52.103 52.037 -0.196 0.000 0.689 161 A CB 1.581 20.556 19.000 -0.042 0.000 1.280 161 A HN 0.730 nan 8.150 nan 0.000 0.406 162 A N -0.135 122.539 122.820 -0.242 0.000 2.610 162 A HA 1.061 5.460 4.320 0.132 0.000 0.291 162 A C 0.018 177.260 177.584 -0.569 0.000 1.086 162 A CA 0.175 51.950 52.037 -0.437 0.000 0.677 162 A CB 1.027 19.787 19.000 -0.399 0.000 1.278 162 A HN 2.817 nan 8.150 nan 0.000 0.414 163 G N -1.197 106.902 108.800 -1.168 0.000 2.399 163 G HA2 0.644 4.683 3.960 0.132 0.000 0.256 163 G HA3 0.644 4.683 3.960 0.132 0.000 0.256 163 G C -1.536 172.878 174.900 -0.809 0.000 1.236 163 G CA 0.479 45.071 45.100 -0.846 0.000 0.914 163 G HN 2.310 nan 8.290 nan 0.000 0.482 164 Y N -2.179 117.922 120.300 -0.331 0.000 2.592 164 Y HA 0.839 5.469 4.550 0.132 0.000 0.334 164 Y C -0.309 175.561 175.900 -0.050 0.000 1.136 164 Y CA -1.340 56.689 58.100 -0.119 0.000 1.042 164 Y CB 1.203 39.576 38.460 -0.146 0.000 1.325 164 Y HN 1.427 nan 8.280 nan 0.000 0.457 165 A N 2.809 125.689 122.820 0.100 0.000 2.276 165 A HA 0.668 5.067 4.320 0.132 0.000 0.316 165 A C -1.609 175.746 177.584 -0.381 0.000 1.229 165 A CA -0.646 51.288 52.037 -0.171 0.000 0.851 165 A CB 0.816 19.683 19.000 -0.221 0.000 1.165 165 A HN 0.897 nan 8.150 nan 0.000 0.513 166 L N 3.420 124.454 121.223 -0.316 0.000 2.265 166 L HA 0.586 5.005 4.340 0.132 0.000 0.289 166 L C -1.450 175.185 176.870 -0.392 0.000 1.033 166 L CA -0.278 54.358 54.840 -0.340 0.000 0.814 166 L CB 0.403 42.336 42.059 -0.211 0.000 1.203 166 L HN 0.567 nan 8.230 nan 0.000 0.423 167 Y N 5.401 125.729 120.300 0.047 0.000 2.714 167 Y HA 0.636 5.264 4.550 0.131 0.000 0.333 167 Y C 0.957 176.869 175.900 0.020 0.000 1.220 167 Y CA -0.158 57.966 58.100 0.039 0.000 1.513 167 Y CB 0.143 38.629 38.460 0.044 0.000 1.435 167 Y HN 0.725 nan 8.280 nan 0.000 0.489 168 G N 0.354 109.206 108.800 0.088 0.000 3.099 168 G HA2 0.212 4.251 3.960 0.132 0.000 0.151 168 G HA3 0.212 4.251 3.960 0.132 0.000 0.151 168 G C 0.935 175.872 174.900 0.060 0.000 1.265 168 G CA -0.144 44.991 45.100 0.059 0.000 0.981 168 G HN 0.409 nan 8.290 nan 0.000 0.601 169 S N -0.425 115.303 115.700 0.046 0.000 2.387 169 S HA 0.176 4.725 4.470 0.132 0.000 0.230 169 S C 1.103 175.727 174.600 0.040 0.000 1.035 169 S CA 1.382 59.607 58.200 0.040 0.000 1.014 169 S CB -0.428 62.794 63.200 0.037 0.000 0.836 169 S HN 1.329 nan 8.310 nan 0.000 0.466 170 A N 0.423 123.267 122.820 0.041 0.000 2.435 170 A HA 0.699 5.099 4.320 0.132 0.000 0.296 170 A C -0.357 177.258 177.584 0.053 0.000 1.147 170 A CA -0.721 51.341 52.037 0.041 0.000 0.775 170 A CB 1.133 20.150 19.000 0.029 0.000 1.340 170 A HN 0.162 nan 8.150 nan 0.000 0.427 171 T N 1.816 116.413 114.554 0.072 0.000 2.743 171 T HA 0.517 4.946 4.350 0.132 0.000 0.293 171 T C -0.232 174.538 174.700 0.117 0.000 0.945 171 T CA 0.238 62.403 62.100 0.108 0.000 1.030 171 T CB 0.157 69.147 68.868 0.202 0.000 0.912 171 T HN 0.614 nan 8.240 nan 0.000 0.483 172 M N 4.747 124.381 119.600 0.058 0.000 2.395 172 M HA 0.639 5.199 4.480 0.132 0.000 0.307 172 M C -1.855 174.456 176.300 0.018 0.000 1.091 172 M CA -1.026 54.320 55.300 0.075 0.000 0.919 172 M CB 1.643 34.201 32.600 -0.070 0.000 1.662 172 M HN 0.539 nan 8.290 nan 0.000 0.440 173 L N 5.706 126.956 121.223 0.045 0.000 2.287 173 L HA 0.648 5.067 4.340 0.132 0.000 0.287 173 L C -1.496 175.287 176.870 -0.146 0.000 1.022 173 L CA -0.609 54.113 54.840 -0.196 0.000 0.814 173 L CB 1.576 43.261 42.059 -0.624 0.000 1.217 173 L HN 0.615 nan 8.230 nan 0.000 0.420 174 V N 6.296 125.981 119.914 -0.382 0.000 2.347 174 V HA 0.351 4.550 4.120 0.132 0.000 0.280 174 V C -0.319 175.590 176.094 -0.309 0.000 1.021 174 V CA -0.500 61.542 62.300 -0.429 0.000 0.847 174 V CB 1.393 32.670 31.823 -0.910 0.000 0.990 174 V HN 0.546 nan 8.190 nan 0.000 0.444 175 L N 5.497 126.686 121.223 -0.057 0.000 2.305 175 L HA 0.883 5.302 4.340 0.132 0.000 0.284 175 L C 0.185 177.085 176.870 0.050 0.000 1.013 175 L CA -0.154 54.709 54.840 0.038 0.000 0.819 175 L CB 1.339 43.480 42.059 0.137 0.000 1.227 175 L HN 0.688 nan 8.230 nan 0.000 0.417 176 A N 6.666 129.522 122.820 0.059 0.000 2.292 176 A HA 0.896 5.296 4.320 0.132 0.000 0.319 176 A C -0.492 177.264 177.584 0.285 0.000 1.206 176 A CA -0.482 51.641 52.037 0.142 0.000 0.835 176 A CB 0.737 19.839 19.000 0.170 0.000 1.164 176 A HN 0.842 nan 8.150 nan 0.000 0.505 177 M N 0.133 119.876 119.600 0.238 0.000 3.223 177 M HA 0.272 4.831 4.480 0.132 0.000 0.282 177 M C 0.027 176.425 176.300 0.163 0.000 1.346 177 M CA -0.734 54.718 55.300 0.253 0.000 0.789 177 M CB 1.002 33.709 32.600 0.179 0.000 1.724 177 M HN 0.734 nan 8.290 nan 0.000 0.447 178 D N 0.712 121.197 120.400 0.142 0.000 2.144 178 D HA -0.116 4.604 4.640 0.132 0.000 0.199 178 D C 1.755 178.086 176.300 0.052 0.000 0.984 178 D CA 1.807 55.856 54.000 0.082 0.000 0.834 178 D CB 0.132 40.979 40.800 0.079 0.000 0.955 178 D HN 0.767 nan 8.370 nan 0.000 0.465 179 C N -0.318 119.026 119.300 0.073 0.000 2.466 179 C HA 0.429 4.968 4.460 0.132 0.000 0.283 179 C C 1.358 176.396 174.990 0.080 0.000 1.472 179 C CA 0.178 59.242 59.018 0.077 0.000 1.765 179 C CB -1.122 26.680 27.740 0.103 0.000 1.724 179 C HN 0.423 nan 8.230 nan 0.000 0.560 180 G N -0.564 108.272 108.800 0.060 0.000 2.342 180 G HA2 0.198 4.237 3.960 0.132 0.000 0.220 180 G HA3 0.198 4.237 3.960 0.132 0.000 0.220 180 G C -1.131 173.783 174.900 0.024 0.000 1.243 180 G CA -0.210 44.900 45.100 0.018 0.000 1.083 180 G HN 0.760 nan 8.290 nan 0.000 0.500 181 V N 1.311 121.213 119.914 -0.019 0.000 2.384 181 V HA 0.627 4.826 4.120 0.132 0.000 0.287 181 V C -0.085 175.951 176.094 -0.097 0.000 1.020 181 V CA -0.672 61.602 62.300 -0.044 0.000 0.850 181 V CB 1.278 33.062 31.823 -0.064 0.000 0.987 181 V HN 0.668 nan 8.190 nan 0.000 0.436 182 N N 2.635 121.258 118.700 -0.130 0.000 2.284 182 N HA 0.598 5.417 4.740 0.132 0.000 0.300 182 N C -1.188 174.074 175.510 -0.413 0.000 1.047 182 N CA -0.415 52.419 53.050 -0.360 0.000 0.821 182 N CB 1.809 39.936 38.487 -0.600 0.000 1.337 182 N HN 0.602 nan 8.380 nan 0.000 0.482 183 C N 2.113 121.079 119.300 -0.557 0.000 2.303 183 C HA 0.530 5.069 4.460 0.132 0.000 0.326 183 C C -0.857 173.803 174.990 -0.550 0.000 1.285 183 C CA -0.728 58.064 59.018 -0.376 0.000 1.675 183 C CB -1.239 26.387 27.740 -0.190 0.000 2.289 183 C HN 0.610 nan 8.230 nan 0.000 0.512 184 F N 3.144 123.032 119.950 -0.103 0.000 2.460 184 F HA 0.488 5.096 4.527 0.136 0.000 0.341 184 F C 0.209 176.111 175.800 0.171 0.000 1.130 184 F CA -0.663 57.341 58.000 0.008 0.000 0.962 184 F CB 1.216 40.202 39.000 -0.023 0.000 1.171 184 F HN 0.408 nan 8.300 nan 0.000 0.436 185 M N 4.569 124.324 119.600 0.257 0.000 2.146 185 M HA 0.390 4.950 4.480 0.132 0.000 0.357 185 M C -1.039 175.336 176.300 0.124 0.000 1.261 185 M CA -0.775 54.631 55.300 0.177 0.000 1.106 185 M CB 0.694 33.333 32.600 0.064 0.000 1.612 185 M HN 0.512 nan 8.290 nan 0.000 0.470 186 L N 5.637 126.852 121.223 -0.014 0.000 2.433 186 L HA 0.242 4.661 4.340 0.132 0.000 0.275 186 L C -0.589 176.160 176.870 -0.202 0.000 1.128 186 L CA 0.561 55.150 54.840 -0.418 0.000 0.875 186 L CB 0.066 41.759 42.059 -0.611 0.000 1.171 186 L HN 0.622 nan 8.230 nan 0.000 0.463 187 D N 7.698 127.984 120.400 -0.190 0.000 2.411 187 D HA 0.225 4.944 4.640 0.132 0.000 0.225 187 D C -1.828 174.397 176.300 -0.124 0.000 1.156 187 D CA -1.948 51.986 54.000 -0.110 0.000 0.874 187 D CB 1.528 42.287 40.800 -0.068 0.000 1.034 187 D HN 0.417 nan 8.370 nan 0.000 0.502 188 P HA -0.025 nan 4.420 nan 0.000 0.233 188 P C 0.974 178.236 177.300 -0.063 0.000 1.167 188 P CA 0.309 63.357 63.100 -0.086 0.000 0.770 188 P CB 0.325 31.990 31.700 -0.058 0.000 0.837 189 A N 0.881 123.670 122.820 -0.051 0.000 1.969 189 A HA -0.073 4.327 4.320 0.132 0.000 0.218 189 A C 2.039 179.599 177.584 -0.039 0.000 1.169 189 A CA 1.484 53.499 52.037 -0.037 0.000 0.635 189 A CB -1.117 17.867 19.000 -0.028 0.000 0.810 189 A HN 0.393 nan 8.150 nan 0.000 0.445 190 I N -5.978 114.562 120.570 -0.050 0.000 4.240 190 I HA 0.485 4.735 4.170 0.132 0.000 0.331 190 I C 1.041 177.119 176.117 -0.065 0.000 1.381 190 I CA 0.347 61.619 61.300 -0.046 0.000 1.136 190 I CB 0.053 38.033 38.000 -0.033 0.000 1.137 190 I HN 0.289 nan 8.210 nan 0.000 0.411 191 G N 2.134 110.874 108.800 -0.100 0.000 2.323 191 G HA2 -0.217 3.822 3.960 0.132 0.000 0.292 191 G HA3 -0.217 3.822 3.960 0.132 0.000 0.292 191 G C -0.275 174.530 174.900 -0.158 0.000 1.040 191 G CA 0.313 45.329 45.100 -0.140 0.000 0.942 191 G HN 0.541 nan 8.290 nan 0.000 0.506 192 E N -1.091 119.007 120.200 -0.170 0.000 2.212 192 E HA 0.561 4.991 4.350 0.132 0.000 0.268 192 E C -0.413 176.073 176.600 -0.190 0.000 0.902 192 E CA -0.962 55.373 56.400 -0.109 0.000 0.779 192 E CB 0.985 30.674 29.700 -0.017 0.000 1.172 192 E HN 0.080 nan 8.360 nan 0.000 0.409 193 F N 2.570 122.530 119.950 0.016 0.000 2.413 193 F HA 0.213 4.820 4.527 0.132 0.000 0.359 193 F C 0.533 176.427 175.800 0.157 0.000 1.122 193 F CA -0.417 57.621 58.000 0.064 0.000 1.160 193 F CB 0.454 39.447 39.000 -0.013 0.000 1.146 193 F HN 0.135 nan 8.300 nan 0.000 0.514 194 I N 5.214 125.960 120.570 0.294 0.000 2.331 194 I HA 0.121 4.371 4.170 0.132 0.000 0.292 194 I C -0.112 176.119 176.117 0.190 0.000 0.998 194 I CA -1.001 60.427 61.300 0.214 0.000 1.267 194 I CB 1.093 39.146 38.000 0.088 0.000 1.386 194 I HN 0.315 nan 8.210 nan 0.000 0.476 195 L N 8.781 130.071 121.223 0.112 0.000 2.500 195 L HA 0.083 4.502 4.340 0.132 0.000 0.272 195 L C 0.784 177.521 176.870 -0.222 0.000 1.149 195 L CA 0.671 55.331 54.840 -0.300 0.000 0.897 195 L CB 0.572 42.452 42.059 -0.299 0.000 1.178 195 L HN 0.548 nan 8.230 nan 0.000 0.473 196 V N -0.139 119.607 119.914 -0.281 0.000 3.371 196 V HA 0.476 4.676 4.120 0.132 0.000 0.246 196 V C -0.132 175.857 176.094 -0.176 0.000 1.303 196 V CA 0.067 62.269 62.300 -0.163 0.000 1.156 196 V CB 0.409 32.176 31.823 -0.093 0.000 0.929 196 V HN 0.669 nan 8.190 nan 0.000 0.459 197 D N 1.729 121.980 120.400 -0.248 0.000 2.542 197 D HA 0.468 5.188 4.640 0.132 0.000 0.252 197 D C -0.961 175.174 176.300 -0.274 0.000 1.222 197 D CA -0.149 53.727 54.000 -0.207 0.000 0.895 197 D CB 2.128 42.833 40.800 -0.157 0.000 1.207 197 D HN 0.413 nan 8.370 nan 0.000 0.558 198 K N 0.848 121.120 120.400 -0.214 0.000 2.130 198 K HA 0.210 4.610 4.320 0.132 0.000 0.268 198 K C -0.075 176.448 176.600 -0.129 0.000 0.983 198 K CA -0.707 55.456 56.287 -0.205 0.000 0.893 198 K CB 1.169 33.591 32.500 -0.131 0.000 1.066 198 K HN 0.193 nan 8.250 nan 0.000 0.450 199 D N 1.449 121.785 120.400 -0.107 0.000 2.735 199 D HA -0.152 4.567 4.640 0.132 0.000 0.235 199 D C -0.873 175.389 176.300 -0.064 0.000 1.175 199 D CA 0.357 54.325 54.000 -0.053 0.000 0.683 199 D CB -0.603 40.187 40.800 -0.016 0.000 1.008 199 D HN 0.170 nan 8.370 nan 0.000 0.416 200 V N 2.416 122.279 119.914 -0.084 0.000 2.637 200 V HA 0.150 4.349 4.120 0.132 0.000 0.296 200 V C 0.929 176.985 176.094 -0.063 0.000 1.046 200 V CA 0.267 62.518 62.300 -0.082 0.000 1.066 200 V CB 1.467 33.231 31.823 -0.098 0.000 0.968 200 V HN 0.092 nan 8.190 nan 0.000 0.483 201 K N 4.691 125.057 120.400 -0.055 0.000 2.345 201 K HA 0.533 4.933 4.320 0.132 0.000 0.255 201 K C -0.475 176.100 176.600 -0.041 0.000 0.934 201 K CA -0.704 55.557 56.287 -0.043 0.000 0.801 201 K CB 2.851 35.331 32.500 -0.033 0.000 1.137 201 K HN 0.568 nan 8.250 nan 0.000 0.424 202 I N 1.930 122.480 120.570 -0.033 0.000 2.720 202 I HA 0.023 4.273 4.170 0.132 0.000 0.287 202 I C 0.408 176.520 176.117 -0.008 0.000 1.090 202 I CA -0.173 61.113 61.300 -0.024 0.000 1.384 202 I CB 0.671 38.663 38.000 -0.012 0.000 1.420 202 I HN 0.347 nan 8.210 nan 0.000 0.575 203 K N 5.377 125.777 120.400 0.001 0.000 2.436 203 K HA -0.051 4.348 4.320 0.132 0.000 0.275 203 K C 0.906 177.520 176.600 0.024 0.000 0.999 203 K CA 0.117 56.411 56.287 0.013 0.000 0.980 203 K CB 0.602 33.114 32.500 0.020 0.000 0.919 203 K HN 0.489 nan 8.250 nan 0.000 0.484 204 K N 1.980 122.395 120.400 0.025 0.000 2.103 204 K HA -0.143 4.256 4.320 0.132 0.000 0.207 204 K C 0.131 176.765 176.600 0.057 0.000 1.048 204 K CA 1.582 57.890 56.287 0.036 0.000 0.930 204 K CB 0.241 32.760 32.500 0.031 0.000 0.716 204 K HN 0.324 nan 8.250 nan 0.000 0.444 205 K N -0.660 119.774 120.400 0.057 0.000 2.501 205 K HA 0.296 4.696 4.320 0.132 0.000 0.252 205 K C -0.874 175.755 176.600 0.048 0.000 0.934 205 K CA -0.550 55.787 56.287 0.083 0.000 0.797 205 K CB 2.112 34.666 32.500 0.090 0.000 1.270 205 K HN 0.191 nan 8.250 nan 0.000 0.431 206 G N 1.202 110.039 108.800 0.061 0.000 2.938 206 G HA2 0.409 4.449 3.960 0.132 0.000 0.258 206 G HA3 0.409 4.449 3.960 0.132 0.000 0.258 206 G C -0.405 174.304 174.900 -0.317 0.000 1.356 206 G CA -0.387 44.693 45.100 -0.034 0.000 1.052 206 G HN 0.555 nan 8.290 nan 0.000 0.550 207 K N -0.881 119.258 120.400 -0.436 0.000 2.589 207 K HA 0.353 4.753 4.320 0.132 0.000 0.198 207 K C -0.638 175.664 176.600 -0.496 0.000 1.114 207 K CA 0.060 55.819 56.287 -0.879 0.000 1.070 207 K CB 0.823 33.046 32.500 -0.461 0.000 0.860 207 K HN 0.259 nan 8.250 nan 0.000 0.536 208 I N 1.320 121.836 120.570 -0.089 0.000 2.582 208 I HA 0.317 4.566 4.170 0.132 0.000 0.292 208 I C -1.067 175.287 176.117 0.395 0.000 1.066 208 I CA -1.357 60.026 61.300 0.139 0.000 1.053 208 I CB 1.674 39.690 38.000 0.027 0.000 1.241 208 I HN 0.001 nan 8.210 nan 0.000 0.421 209 Y N 3.403 123.878 120.300 0.291 0.000 2.485 209 Y HA 0.806 5.435 4.550 0.132 0.000 0.345 209 Y C -0.693 175.318 175.900 0.184 0.000 0.998 209 Y CA -1.078 57.163 58.100 0.236 0.000 1.059 209 Y CB 1.943 40.495 38.460 0.153 0.000 1.234 209 Y HN 0.401 nan 8.280 nan 0.000 0.461 210 S N 5.856 121.722 115.700 0.276 0.000 2.776 210 S HA 0.785 5.334 4.470 0.132 0.000 0.284 210 S C -1.402 173.308 174.600 0.184 0.000 1.160 210 S CA -0.555 57.803 58.200 0.264 0.000 1.051 210 S CB 0.101 63.557 63.200 0.428 0.000 1.037 210 S HN 1.157 nan 8.310 nan 0.000 0.485 211 L N 2.377 123.583 121.223 -0.029 0.000 2.940 211 L HA 0.684 5.103 4.340 0.132 0.000 0.270 211 L C -1.473 174.793 176.870 -1.006 0.000 1.030 211 L CA -1.114 53.412 54.840 -0.523 0.000 0.928 211 L CB 1.463 43.321 42.059 -0.334 0.000 1.506 211 L HN 0.485 nan 8.230 nan 0.000 0.405 212 N N 1.150 119.135 118.700 -1.192 0.000 2.482 212 N HA 0.165 4.984 4.740 0.132 0.000 0.242 212 N C 0.255 175.600 175.510 -0.275 0.000 1.100 212 N CA 0.165 52.700 53.050 -0.858 0.000 0.946 212 N CB 0.654 38.736 38.487 -0.676 0.000 1.227 212 N HN 0.798 nan 8.380 nan 0.000 0.508 213 E N 1.518 121.626 120.200 -0.154 0.000 2.478 213 E HA -0.041 4.388 4.350 0.132 0.000 0.198 213 E C 1.456 177.916 176.600 -0.233 0.000 1.046 213 E CA 0.271 56.658 56.400 -0.022 0.000 0.870 213 E CB 0.199 29.942 29.700 0.071 0.000 0.818 213 E HN 0.741 nan 8.360 nan 0.000 0.527 214 G N 0.674 109.276 108.800 -0.330 0.000 2.422 214 G HA2 -0.222 3.817 3.960 0.132 0.000 0.218 214 G HA3 -0.222 3.817 3.960 0.132 0.000 0.218 214 G C 0.724 175.435 174.900 -0.315 0.000 1.146 214 G CA 0.418 45.293 45.100 -0.374 0.000 0.769 214 G HN 0.226 nan 8.290 nan 0.000 0.547 215 Y N 1.174 121.329 120.300 -0.241 0.000 2.676 215 Y HA 0.556 5.185 4.550 0.132 0.000 0.331 215 Y C 2.166 177.644 175.900 -0.704 0.000 1.128 215 Y CA -1.148 56.781 58.100 -0.286 0.000 1.360 215 Y CB -0.702 37.694 38.460 -0.108 0.000 1.176 215 Y HN 0.223 nan 8.280 nan 0.000 0.518 216 A N 0.991 123.281 122.820 -0.883 0.000 1.940 216 A HA -0.276 4.123 4.320 0.132 0.000 0.219 216 A C 2.387 179.581 177.584 -0.649 0.000 1.176 216 A CA 1.975 53.154 52.037 -1.429 0.000 0.631 216 A CB -0.413 18.154 19.000 -0.720 0.000 0.814 216 A HN 0.600 nan 8.150 nan 0.000 0.446 217 K N -0.902 119.316 120.400 -0.304 0.000 2.280 217 K HA -0.155 4.244 4.320 0.132 0.000 0.202 217 K C 0.267 176.825 176.600 -0.069 0.000 1.047 217 K CA 1.743 57.952 56.287 -0.130 0.000 0.942 217 K CB -0.164 32.294 32.500 -0.071 0.000 0.739 217 K HN 0.264 nan 8.250 nan 0.000 0.457 218 D N -0.188 120.171 120.400 -0.069 0.000 2.349 218 D HA 0.082 4.802 4.640 0.132 0.000 0.214 218 D C -0.284 176.129 176.300 0.188 0.000 1.063 218 D CA -0.041 53.985 54.000 0.043 0.000 0.847 218 D CB 0.045 40.870 40.800 0.042 0.000 0.933 218 D HN 0.032 nan 8.370 nan 0.000 0.513 219 F N 1.989 121.954 119.950 0.026 0.000 2.553 219 F HA 0.017 4.623 4.527 0.132 0.000 0.356 219 F C 1.401 177.201 175.800 0.000 0.000 1.142 219 F CA -1.023 56.988 58.000 0.018 0.000 1.322 219 F CB 0.141 39.145 39.000 0.007 0.000 1.126 219 F HN -0.138 nan 8.300 nan 0.000 0.599 220 D N 4.287 124.787 120.400 0.167 0.000 2.424 220 D HA 0.032 4.752 4.640 0.132 0.000 0.244 220 D C -1.843 174.420 176.300 -0.061 0.000 1.134 220 D CA -1.242 52.776 54.000 0.031 0.000 0.881 220 D CB 1.656 42.467 40.800 0.018 0.000 1.191 220 D HN 0.138 nan 8.370 nan 0.000 0.445 221 P HA -0.118 nan 4.420 nan 0.000 0.220 221 P C 0.750 177.688 177.300 -0.603 0.000 1.144 221 P CA 1.193 64.129 63.100 -0.273 0.000 0.800 221 P CB 0.185 31.765 31.700 -0.201 0.000 0.772 222 A N -0.938 121.396 122.820 -0.809 0.000 1.929 222 A HA -0.089 4.311 4.320 0.132 0.000 0.216 222 A C 2.261 179.716 177.584 -0.214 0.000 1.176 222 A CA 1.287 52.945 52.037 -0.632 0.000 0.628 222 A CB -1.452 17.242 19.000 -0.511 0.000 0.816 222 A HN 0.023 nan 8.150 nan 0.000 0.444 223 V N -0.096 119.751 119.914 -0.111 0.000 2.307 223 V HA -0.222 3.977 4.120 0.132 0.000 0.245 223 V C 2.745 178.801 176.094 -0.064 0.000 1.045 223 V CA 2.474 64.747 62.300 -0.046 0.000 1.024 223 V CB -1.332 30.326 31.823 -0.275 0.000 0.651 223 V HN 0.596 nan 8.190 nan 0.000 0.449 224 T N -0.444 114.115 114.554 0.008 0.000 2.685 224 T HA -0.315 4.114 4.350 0.132 0.000 0.268 224 T C 1.845 176.570 174.700 0.042 0.000 1.034 224 T CA 2.163 64.343 62.100 0.133 0.000 1.149 224 T CB -0.241 68.703 68.868 0.126 0.000 0.860 224 T HN 0.639 nan 8.240 nan 0.000 0.449 225 E N -0.521 119.674 120.200 -0.008 0.000 2.076 225 E HA -0.110 4.319 4.350 0.132 0.000 0.190 225 E C 2.046 178.651 176.600 0.008 0.000 0.979 225 E CA 0.499 56.903 56.400 0.008 0.000 0.807 225 E CB -0.178 29.546 29.700 0.040 0.000 0.761 225 E HN 0.624 nan 8.360 nan 0.000 0.454 226 Y N 1.081 121.331 120.300 -0.083 0.000 2.181 226 Y HA -0.213 4.417 4.550 0.133 0.000 0.288 226 Y C 1.894 177.709 175.900 -0.141 0.000 1.146 226 Y CA 1.441 59.495 58.100 -0.077 0.000 1.164 226 Y CB -0.079 38.394 38.460 0.021 0.000 0.982 226 Y HN 0.087 nan 8.280 nan 0.000 0.515 227 I N 0.437 120.865 120.570 -0.237 0.000 2.315 227 I HA -0.249 4.001 4.170 0.132 0.000 0.248 227 I C 2.245 178.138 176.117 -0.373 0.000 1.117 227 I CA 1.191 62.219 61.300 -0.454 0.000 1.404 227 I CB -1.328 36.525 38.000 -0.245 0.000 1.071 227 I HN 0.371 nan 8.210 nan 0.000 0.419 228 Q N 0.817 120.531 119.800 -0.142 0.000 2.061 228 Q HA -0.199 4.220 4.340 0.132 0.000 0.204 228 Q C 2.353 178.356 176.000 0.005 0.000 0.984 228 Q CA 1.551 57.365 55.803 0.018 0.000 0.846 228 Q CB -0.384 28.368 28.738 0.023 0.000 0.902 228 Q HN 0.478 nan 8.270 nan 0.000 0.421 229 R N 0.294 120.706 120.500 -0.147 0.000 2.189 229 R HA -0.065 4.355 4.340 0.132 0.000 0.223 229 R C 2.162 178.279 176.300 -0.306 0.000 1.092 229 R CA 0.710 56.707 56.100 -0.172 0.000 0.989 229 R CB 0.076 30.262 30.300 -0.191 0.000 0.876 229 R HN 0.036 nan 8.270 nan 0.000 0.457 230 K N 0.674 120.755 120.400 -0.532 0.000 2.103 230 K HA -0.062 4.337 4.320 0.132 0.000 0.204 230 K C 1.612 178.036 176.600 -0.293 0.000 1.052 230 K CA 1.347 57.261 56.287 -0.623 0.000 0.945 230 K CB 0.105 32.024 32.500 -0.968 0.000 0.722 230 K HN 0.182 nan 8.250 nan 0.000 0.443 231 K N -0.739 119.497 120.400 -0.274 0.000 2.211 231 K HA 0.088 4.487 4.320 0.132 0.000 0.201 231 K C 0.057 176.290 176.600 -0.611 0.000 1.052 231 K CA 0.503 56.580 56.287 -0.350 0.000 0.973 231 K CB 0.283 32.597 32.500 -0.309 0.000 0.766 231 K HN -0.051 nan 8.250 nan 0.000 0.466 232 F N 1.406 121.308 119.950 -0.079 0.000 2.660 232 F HA 0.296 4.902 4.527 0.132 0.000 0.352 232 F C -2.602 173.163 175.800 -0.058 0.000 1.257 232 F CA -2.727 55.243 58.000 -0.049 0.000 1.200 232 F CB 1.012 39.986 39.000 -0.044 0.000 1.473 232 F HN -0.264 nan 8.300 nan 0.000 0.561 233 P HA 0.159 nan 4.420 nan 0.000 0.271 233 P C -2.237 175.093 177.300 0.051 0.000 1.220 233 P CA -1.332 61.785 63.100 0.028 0.000 0.768 233 P CB 0.358 32.073 31.700 0.025 0.000 0.848 234 P HA 0.155 nan 4.420 nan 0.000 0.211 234 P C -0.532 176.785 177.300 0.028 0.000 1.833 234 P CA 0.242 63.362 63.100 0.034 0.000 0.938 234 P CB -0.159 31.555 31.700 0.022 0.000 1.808 235 D N -0.304 120.115 120.400 0.032 0.000 2.742 235 D HA -0.045 4.675 4.640 0.132 0.000 0.302 235 D C 0.147 176.464 176.300 0.029 0.000 1.588 235 D CA -0.358 53.659 54.000 0.029 0.000 0.873 235 D CB -1.144 39.674 40.800 0.030 0.000 1.418 235 D HN -0.003 nan 8.370 nan 0.000 0.420 236 N N 0.042 118.760 118.700 0.030 0.000 2.936 236 N HA -0.202 4.617 4.740 0.132 0.000 0.236 236 N C -0.182 175.344 175.510 0.026 0.000 0.930 236 N CA 1.214 54.279 53.050 0.025 0.000 0.966 236 N CB -1.457 37.042 38.487 0.021 0.000 1.090 236 N HN 0.543 nan 8.380 nan 0.000 0.592 237 S N -0.262 115.458 115.700 0.035 0.000 2.585 237 S HA 0.643 5.193 4.470 0.132 0.000 0.273 237 S C 0.741 175.364 174.600 0.039 0.000 1.339 237 S CA -0.456 57.769 58.200 0.042 0.000 1.028 237 S CB 1.593 64.833 63.200 0.067 0.000 0.906 237 S HN 0.465 nan 8.310 nan 0.000 0.528 238 A N 2.828 125.666 122.820 0.031 0.000 2.511 238 A HA 0.482 4.881 4.320 0.132 0.000 0.242 238 A C -2.069 175.554 177.584 0.064 0.000 1.069 238 A CA -1.042 51.008 52.037 0.022 0.000 0.763 238 A CB -1.079 17.919 19.000 -0.004 0.000 1.001 238 A HN 0.729 nan 8.150 nan 0.000 0.498 239 P HA 0.166 nan 4.420 nan 0.000 0.270 239 P C -0.705 176.718 177.300 0.203 0.000 1.223 239 P CA 0.055 63.205 63.100 0.084 0.000 0.785 239 P CB 0.175 31.849 31.700 -0.043 0.000 0.923 240 Y N 0.081 120.397 120.300 0.026 0.000 2.346 240 Y HA 0.370 5.000 4.550 0.132 0.000 0.330 240 Y C 1.660 177.622 175.900 0.102 0.000 1.178 240 Y CA -0.088 58.072 58.100 0.099 0.000 1.331 240 Y CB -0.283 38.313 38.460 0.228 0.000 1.253 240 Y HN 0.371 nan 8.280 nan 0.000 0.529 241 G N 0.930 109.802 108.800 0.119 0.000 2.527 241 G HA2 0.466 4.506 3.960 0.132 0.000 0.248 241 G HA3 0.466 4.506 3.960 0.132 0.000 0.248 241 G C -0.813 174.005 174.900 -0.136 0.000 1.231 241 G CA -0.247 44.853 45.100 0.000 0.000 0.838 241 G HN 0.819 nan 8.290 nan 0.000 0.570 242 A N 2.076 124.724 122.820 -0.287 0.000 2.324 242 A HA 0.864 5.263 4.320 0.132 0.000 0.330 242 A C 0.058 177.484 177.584 -0.264 0.000 1.165 242 A CA -0.734 50.941 52.037 -0.604 0.000 0.813 242 A CB 1.081 19.714 19.000 -0.612 0.000 1.197 242 A HN 0.564 nan 8.150 nan 0.000 0.484 243 R N 0.786 121.165 120.500 -0.201 0.000 2.564 243 R HA 0.394 4.813 4.340 0.132 0.000 0.284 243 R C -2.292 174.070 176.300 0.104 0.000 1.031 243 R CA -0.435 55.645 56.100 -0.034 0.000 0.904 243 R CB 1.590 31.884 30.300 -0.010 0.000 1.199 243 R HN 0.761 nan 8.270 nan 0.000 0.443 244 Y N 2.120 122.401 120.300 -0.031 0.000 2.317 244 Y HA 0.167 4.796 4.550 0.132 0.000 0.329 244 Y C 0.505 176.421 175.900 0.028 0.000 1.101 244 Y CA -0.483 57.630 58.100 0.021 0.000 1.228 244 Y CB 1.099 39.564 38.460 0.009 0.000 1.123 244 Y HN 0.340 nan 8.280 nan 0.000 0.457 245 V N 3.516 123.241 119.914 -0.316 0.000 2.453 245 V HA 0.008 4.207 4.120 0.132 0.000 0.247 245 V C 1.745 177.622 176.094 -0.361 0.000 1.048 245 V CA 2.009 64.160 62.300 -0.247 0.000 1.049 245 V CB -0.838 30.882 31.823 -0.172 0.000 0.672 245 V HN 1.226 nan 8.190 nan 0.000 0.457 246 G N -0.051 108.260 108.800 -0.815 0.000 2.141 246 G HA2 -0.237 3.802 3.960 0.132 0.000 0.242 246 G HA3 -0.237 3.802 3.960 0.132 0.000 0.242 246 G C 0.276 175.061 174.900 -0.192 0.000 0.982 246 G CA 0.338 45.109 45.100 -0.548 0.000 0.662 246 G HN 0.540 nan 8.290 nan 0.000 0.527 247 S N -0.235 115.339 115.700 -0.209 0.000 2.596 247 S HA 0.597 5.147 4.470 0.132 0.000 0.318 247 S C 1.207 175.719 174.600 -0.146 0.000 1.097 247 S CA 0.139 58.280 58.200 -0.099 0.000 1.080 247 S CB 1.118 64.270 63.200 -0.081 0.000 0.991 247 S HN 0.374 nan 8.310 nan 0.000 0.471 248 M N 4.599 124.147 119.600 -0.087 0.000 2.108 248 M HA -0.091 4.468 4.480 0.132 0.000 0.261 248 M C 1.280 177.355 176.300 -0.375 0.000 1.066 248 M CA 2.086 57.261 55.300 -0.209 0.000 1.107 248 M CB -0.213 32.354 32.600 -0.054 0.000 1.356 248 M HN 0.615 nan 8.290 nan 0.000 0.406 249 V N 0.785 120.521 119.914 -0.296 0.000 2.295 249 V HA -0.262 3.937 4.120 0.132 0.000 0.246 249 V C 2.689 178.537 176.094 -0.411 0.000 1.049 249 V CA 1.929 63.955 62.300 -0.456 0.000 1.024 249 V CB -1.648 29.977 31.823 -0.331 0.000 0.648 249 V HN 0.641 nan 8.190 nan 0.000 0.447 250 A N 0.061 122.734 122.820 -0.245 0.000 1.851 250 A HA -0.279 4.121 4.320 0.132 0.000 0.216 250 A C 2.072 179.552 177.584 -0.174 0.000 1.195 250 A CA 2.135 54.079 52.037 -0.155 0.000 0.622 250 A CB -0.785 18.152 19.000 -0.104 0.000 0.831 250 A HN 0.543 nan 8.150 nan 0.000 0.444 251 D N -0.332 119.910 120.400 -0.263 0.000 2.123 251 D HA -0.118 4.602 4.640 0.132 0.000 0.196 251 D C 2.095 178.178 176.300 -0.363 0.000 0.992 251 D CA 1.685 55.519 54.000 -0.277 0.000 0.833 251 D CB -0.355 40.253 40.800 -0.319 0.000 0.954 251 D HN 0.235 nan 8.370 nan 0.000 0.455 252 V N 0.494 120.072 119.914 -0.561 0.000 2.453 252 V HA -0.212 3.987 4.120 0.132 0.000 0.247 252 V C 2.286 178.239 176.094 -0.235 0.000 1.048 252 V CA 1.482 63.508 62.300 -0.456 0.000 1.049 252 V CB -0.549 30.958 31.823 -0.526 0.000 0.672 252 V HN 0.197 nan 8.190 nan 0.000 0.457 253 H N 0.624 119.491 119.070 -0.339 0.000 2.353 253 H HA -0.132 4.504 4.556 0.133 0.000 0.300 253 H C 2.471 177.739 175.328 -0.100 0.000 1.090 253 H CA 2.170 58.126 56.048 -0.153 0.000 1.327 253 H CB -0.089 29.608 29.762 -0.109 0.000 1.383 253 H HN 0.216 nan 8.280 nan 0.000 0.508 254 R N -0.439 119.989 120.500 -0.121 0.000 2.091 254 R HA -0.133 4.286 4.340 0.132 0.000 0.238 254 R C 1.859 178.119 176.300 -0.066 0.000 1.136 254 R CA 1.964 58.011 56.100 -0.088 0.000 0.959 254 R CB -0.382 29.957 30.300 0.065 0.000 0.856 254 R HN 0.384 nan 8.270 nan 0.000 0.437 255 T N 2.050 116.578 114.554 -0.042 0.000 2.665 255 T HA -0.198 4.231 4.350 0.132 0.000 0.268 255 T C 1.714 176.390 174.700 -0.040 0.000 1.035 255 T CA 1.456 63.560 62.100 0.006 0.000 1.151 255 T CB -0.305 68.580 68.868 0.029 0.000 0.862 255 T HN 0.188 nan 8.240 nan 0.000 0.438 256 L N 1.222 122.380 121.223 -0.108 0.000 2.017 256 L HA -0.042 4.378 4.340 0.132 0.000 0.208 256 L C 2.431 179.181 176.870 -0.200 0.000 1.073 256 L CA 1.606 56.371 54.840 -0.124 0.000 0.745 256 L CB -0.694 41.310 42.059 -0.091 0.000 0.894 256 L HN 0.096 nan 8.230 nan 0.000 0.432 257 V N -1.396 118.294 119.914 -0.373 0.000 2.379 257 V HA -0.235 3.964 4.120 0.132 0.000 0.245 257 V C 1.940 177.796 176.094 -0.395 0.000 1.044 257 V CA 1.639 63.642 62.300 -0.494 0.000 1.036 257 V CB -0.693 30.642 31.823 -0.814 0.000 0.664 257 V HN 0.450 nan 8.190 nan 0.000 0.453 258 Y N 0.029 120.269 120.300 -0.101 0.000 2.442 258 Y HA 0.547 5.177 4.550 0.133 0.000 0.250 258 Y C 1.379 177.248 175.900 -0.051 0.000 1.113 258 Y CA 0.055 58.113 58.100 -0.070 0.000 1.273 258 Y CB 0.005 38.426 38.460 -0.065 0.000 1.138 258 Y HN 0.326 nan 8.280 nan 0.000 0.522 259 G N -0.412 108.442 108.800 0.089 0.000 2.756 259 G HA2 0.351 4.391 3.960 0.132 0.000 0.678 259 G HA3 0.351 4.391 3.960 0.132 0.000 0.678 259 G C 0.165 175.125 174.900 0.100 0.000 1.349 259 G CA -0.401 44.741 45.100 0.071 0.000 0.847 259 G HN 1.141 nan 8.290 nan 0.000 0.548 260 G N -1.190 107.684 108.800 0.122 0.000 2.416 260 G HA2 0.388 4.427 3.960 0.132 0.000 0.203 260 G HA3 0.388 4.427 3.960 0.132 0.000 0.203 260 G C -0.406 174.627 174.900 0.222 0.000 1.227 260 G CA 0.187 45.408 45.100 0.202 0.000 1.041 260 G HN 2.214 nan 8.290 nan 0.000 0.546 261 I N -0.530 120.207 120.570 0.278 0.000 2.769 261 I HA 0.775 5.025 4.170 0.132 0.000 0.298 261 I C -1.546 174.739 176.117 0.281 0.000 1.128 261 I CA -1.259 60.186 61.300 0.242 0.000 1.031 261 I CB 1.952 40.093 38.000 0.234 0.000 1.235 261 I HN 0.850 nan 8.210 nan 0.000 0.423 262 F N 7.778 127.756 119.950 0.047 0.000 2.547 262 F HA 0.732 5.338 4.527 0.132 0.000 0.316 262 F C -2.088 173.692 175.800 -0.034 0.000 1.121 262 F CA -0.637 57.392 58.000 0.050 0.000 0.911 262 F CB 1.460 40.493 39.000 0.055 0.000 1.179 262 F HN 0.151 nan 8.300 nan 0.000 0.443 263 L N 7.119 127.873 121.223 -0.781 0.000 2.381 263 L HA 0.394 4.813 4.340 0.132 0.000 0.274 263 L C -1.514 174.891 176.870 -0.774 0.000 0.988 263 L CA -0.642 53.777 54.840 -0.701 0.000 0.824 263 L CB 1.738 43.482 42.059 -0.525 0.000 1.263 263 L HN 0.592 nan 8.230 nan 0.000 0.410 264 Y N 4.088 124.033 120.300 -0.592 0.000 2.511 264 Y HA 0.497 5.127 4.550 0.133 0.000 0.356 264 Y C -2.572 173.212 175.900 -0.193 0.000 1.002 264 Y CA -2.674 55.238 58.100 -0.313 0.000 1.127 264 Y CB 0.638 38.995 38.460 -0.173 0.000 1.137 264 Y HN 0.413 nan 8.280 nan 0.000 0.652 265 P HA 0.424 nan 4.420 nan 0.000 0.279 265 P C -0.535 176.827 177.300 0.104 0.000 1.276 265 P CA -0.478 62.619 63.100 -0.005 0.000 0.801 265 P CB 0.988 32.648 31.700 -0.067 0.000 1.127 266 A N 1.139 124.024 122.820 0.107 0.000 2.313 266 A HA 0.556 4.956 4.320 0.132 0.000 0.261 266 A C 0.294 177.960 177.584 0.137 0.000 1.090 266 A CA 0.158 52.268 52.037 0.123 0.000 0.807 266 A CB -0.659 18.413 19.000 0.120 0.000 1.055 266 A HN 0.838 nan 8.150 nan 0.000 0.492 267 N N -1.418 117.354 118.700 0.120 0.000 3.522 267 N HA 0.388 5.208 4.740 0.132 0.000 0.328 267 N C -0.089 175.468 175.510 0.079 0.000 1.623 267 N CA -0.655 52.460 53.050 0.109 0.000 0.812 267 N CB 0.329 38.898 38.487 0.135 0.000 2.008 267 N HN 0.207 nan 8.380 nan 0.000 0.601 268 K N -0.260 120.178 120.400 0.064 0.000 2.031 268 K HA 0.073 4.473 4.320 0.132 0.000 0.205 268 K C 1.512 178.135 176.600 0.037 0.000 1.049 268 K CA 0.912 57.225 56.287 0.044 0.000 0.939 268 K CB -0.134 32.386 32.500 0.033 0.000 0.717 268 K HN 0.454 nan 8.250 nan 0.000 0.438 269 K N 0.690 121.113 120.400 0.038 0.000 2.283 269 K HA 0.012 4.411 4.320 0.132 0.000 0.202 269 K C -0.322 176.298 176.600 0.033 0.000 1.048 269 K CA 0.996 57.298 56.287 0.025 0.000 0.948 269 K CB 0.197 32.703 32.500 0.011 0.000 0.742 269 K HN 0.003 nan 8.250 nan 0.000 0.458 270 S N 1.955 117.687 115.700 0.053 0.000 2.293 270 S HA 0.222 4.772 4.470 0.132 0.000 0.154 270 S C -2.280 172.356 174.600 0.060 0.000 1.602 270 S CA -0.951 57.282 58.200 0.055 0.000 1.260 270 S CB 1.809 65.055 63.200 0.075 0.000 1.270 270 S HN 0.143 nan 8.310 nan 0.000 0.416 271 P HA -0.000 nan 4.420 nan 0.000 0.230 271 P C 0.101 177.433 177.300 0.052 0.000 1.158 271 P CA 0.869 64.003 63.100 0.056 0.000 0.769 271 P CB -0.112 31.614 31.700 0.044 0.000 0.807 272 N N -0.564 118.158 118.700 0.036 0.000 2.275 272 N HA 0.328 5.148 4.740 0.132 0.000 0.236 272 N C 0.728 176.242 175.510 0.007 0.000 1.154 272 N CA 0.246 53.309 53.050 0.020 0.000 0.866 272 N CB 0.656 39.148 38.487 0.007 0.000 1.093 272 N HN 0.056 nan 8.380 nan 0.000 0.515 273 G N 1.311 110.129 108.800 0.029 0.000 2.698 273 G HA2 -0.307 3.732 3.960 0.132 0.000 0.233 273 G HA3 -0.307 3.732 3.960 0.132 0.000 0.233 273 G C 0.188 175.065 174.900 -0.038 0.000 1.352 273 G CA -0.092 45.020 45.100 0.021 0.000 0.879 273 G HN 0.196 nan 8.290 nan 0.000 0.567 274 K N -1.147 119.141 120.400 -0.186 0.000 2.403 274 K HA 0.275 4.675 4.320 0.132 0.000 0.199 274 K C 1.414 177.825 176.600 -0.316 0.000 1.199 274 K CA 0.015 56.131 56.287 -0.285 0.000 0.924 274 K CB 0.038 32.266 32.500 -0.454 0.000 1.137 274 K HN 0.502 nan 8.250 nan 0.000 0.510 275 L N 3.527 124.508 121.223 -0.405 0.000 2.452 275 L HA 0.157 4.577 4.340 0.132 0.000 0.267 275 L C 0.422 177.183 176.870 -0.182 0.000 1.188 275 L CA -0.455 54.231 54.840 -0.256 0.000 0.821 275 L CB 0.342 42.288 42.059 -0.188 0.000 1.102 275 L HN 0.009 nan 8.230 nan 0.000 0.470 276 R N 1.921 122.295 120.500 -0.209 0.000 2.340 276 R HA 0.111 4.530 4.340 0.132 0.000 0.300 276 R C 0.721 176.797 176.300 -0.372 0.000 1.069 276 R CA -0.543 55.343 56.100 -0.356 0.000 0.984 276 R CB 0.855 30.726 30.300 -0.714 0.000 1.003 276 R HN 0.501 nan 8.270 nan 0.000 0.459 277 L N 3.809 124.860 121.223 -0.286 0.000 2.005 277 L HA -0.111 4.309 4.340 0.132 0.000 0.207 277 L C 1.892 178.655 176.870 -0.179 0.000 1.072 277 L CA 1.788 56.522 54.840 -0.178 0.000 0.744 277 L CB -0.376 41.618 42.059 -0.108 0.000 0.895 277 L HN 0.609 nan 8.230 nan 0.000 0.433 278 L N -1.129 119.942 121.223 -0.253 0.000 2.056 278 L HA -0.188 4.232 4.340 0.132 0.000 0.207 278 L C 1.983 178.878 176.870 0.043 0.000 1.078 278 L CA 1.776 56.582 54.840 -0.057 0.000 0.749 278 L CB -0.584 41.483 42.059 0.014 0.000 0.901 278 L HN 0.566 nan 8.230 nan 0.000 0.433 279 Y N -3.655 116.671 120.300 0.044 0.000 2.527 279 Y HA 0.366 4.995 4.550 0.132 0.000 0.247 279 Y C 1.577 177.508 175.900 0.052 0.000 1.138 279 Y CA -0.582 57.552 58.100 0.057 0.000 1.228 279 Y CB -0.201 38.278 38.460 0.032 0.000 1.252 279 Y HN 0.014 nan 8.280 nan 0.000 0.531 280 E N -0.147 120.009 120.200 -0.073 0.000 2.419 280 E HA 0.064 4.493 4.350 0.132 0.000 0.197 280 E C 1.444 178.041 176.600 -0.004 0.000 0.920 280 E CA 0.839 57.240 56.400 0.002 0.000 1.085 280 E CB -0.195 29.495 29.700 -0.016 0.000 1.084 280 E HN 0.346 nan 8.360 nan 0.000 0.490 281 C N 1.333 120.611 119.300 -0.038 0.000 2.489 281 C HA -0.010 4.530 4.460 0.132 0.000 0.279 281 C C 2.434 177.439 174.990 0.026 0.000 1.266 281 C CA 0.763 59.784 59.018 0.004 0.000 1.707 281 C CB -1.225 26.505 27.740 -0.016 0.000 2.059 281 C HN 0.453 nan 8.230 nan 0.000 0.481 282 N N 1.247 119.960 118.700 0.022 0.000 2.069 282 N HA -0.119 4.700 4.740 0.132 0.000 0.191 282 N C -1.053 174.490 175.510 0.055 0.000 1.031 282 N CA 1.462 54.547 53.050 0.058 0.000 0.852 282 N CB -0.734 37.809 38.487 0.095 0.000 1.018 282 N HN 0.426 nan 8.380 nan 0.000 0.423 283 P HA -0.118 nan 4.420 nan 0.000 0.216 283 P C 1.146 178.477 177.300 0.050 0.000 1.153 283 P CA 1.161 64.247 63.100 -0.023 0.000 0.848 283 P CB 0.116 31.769 31.700 -0.078 0.000 0.787 284 M N -0.798 118.833 119.600 0.051 0.000 2.132 284 M HA -0.055 4.505 4.480 0.132 0.000 0.263 284 M C 2.158 178.505 176.300 0.077 0.000 1.065 284 M CA 1.726 57.063 55.300 0.062 0.000 1.122 284 M CB -2.157 30.450 32.600 0.012 0.000 1.365 284 M HN -0.118 nan 8.290 nan 0.000 0.411 285 A N -0.943 121.925 122.820 0.079 0.000 1.940 285 A HA -0.239 4.161 4.320 0.132 0.000 0.219 285 A C 2.226 179.866 177.584 0.092 0.000 1.176 285 A CA 1.664 53.747 52.037 0.077 0.000 0.631 285 A CB -1.159 17.885 19.000 0.074 0.000 0.814 285 A HN 0.522 nan 8.150 nan 0.000 0.446 286 Y N 0.313 120.605 120.300 -0.012 0.000 2.133 286 Y HA -0.153 4.478 4.550 0.135 0.000 0.287 286 Y C 2.433 178.318 175.900 -0.025 0.000 1.134 286 Y CA 1.928 60.013 58.100 -0.025 0.000 1.133 286 Y CB -0.282 38.144 38.460 -0.057 0.000 0.987 286 Y HN 0.068 nan 8.280 nan 0.000 0.502 287 V N 0.429 120.413 119.914 0.118 0.000 2.250 287 V HA -0.435 3.764 4.120 0.132 0.000 0.250 287 V C 2.453 178.531 176.094 -0.026 0.000 1.060 287 V CA 2.216 64.534 62.300 0.030 0.000 1.030 287 V CB -0.724 31.159 31.823 0.099 0.000 0.643 287 V HN 0.473 nan 8.190 nan 0.000 0.445 288 M N -0.638 118.966 119.600 0.005 0.000 2.080 288 M HA -0.201 4.359 4.480 0.132 0.000 0.260 288 M C 2.235 178.507 176.300 -0.047 0.000 1.068 288 M CA 1.835 57.132 55.300 -0.007 0.000 1.109 288 M CB -1.192 31.418 32.600 0.018 0.000 1.342 288 M HN 0.470 nan 8.290 nan 0.000 0.405 289 E N -0.359 119.794 120.200 -0.079 0.000 2.072 289 E HA -0.171 4.259 4.350 0.132 0.000 0.191 289 E C 1.989 178.496 176.600 -0.154 0.000 0.985 289 E CA 0.743 57.079 56.400 -0.106 0.000 0.801 289 E CB 0.005 29.640 29.700 -0.108 0.000 0.750 289 E HN 0.297 nan 8.360 nan 0.000 0.452 290 K N 0.383 120.634 120.400 -0.249 0.000 2.209 290 K HA -0.083 4.317 4.320 0.132 0.000 0.204 290 K C 1.658 178.186 176.600 -0.119 0.000 1.048 290 K CA 0.909 57.061 56.287 -0.226 0.000 0.940 290 K CB -0.195 32.125 32.500 -0.299 0.000 0.729 290 K HN 0.060 nan 8.250 nan 0.000 0.451 291 A N -0.040 122.725 122.820 -0.091 0.000 2.278 291 A HA 0.317 4.717 4.320 0.132 0.000 0.212 291 A C 1.167 178.725 177.584 -0.044 0.000 1.213 291 A CA 0.761 52.763 52.037 -0.059 0.000 0.840 291 A CB -0.287 18.686 19.000 -0.044 0.000 0.866 291 A HN 0.330 nan 8.150 nan 0.000 0.489 292 G N -1.639 107.133 108.800 -0.047 0.000 2.147 292 G HA2 -0.036 4.004 3.960 0.132 0.000 0.244 292 G HA3 -0.036 4.004 3.960 0.132 0.000 0.244 292 G C 0.641 175.532 174.900 -0.016 0.000 1.005 292 G CA 0.473 45.555 45.100 -0.029 0.000 0.713 292 G HN 1.319 nan 8.290 nan 0.000 0.515 293 G N -1.409 107.380 108.800 -0.018 0.000 2.642 293 G HA2 0.814 4.854 3.960 0.132 0.000 0.291 293 G HA3 0.814 4.854 3.960 0.132 0.000 0.291 293 G C -0.133 174.767 174.900 -0.001 0.000 1.345 293 G CA -0.859 44.241 45.100 -0.000 0.000 1.043 293 G HN 0.392 nan 8.290 nan 0.000 0.528 294 M N -0.716 118.890 119.600 0.010 0.000 2.658 294 M HA 0.645 5.204 4.480 0.132 0.000 0.295 294 M C -0.821 175.483 176.300 0.007 0.000 1.248 294 M CA -0.863 54.441 55.300 0.006 0.000 0.843 294 M CB 2.832 35.437 32.600 0.010 0.000 1.749 294 M HN 0.659 nan 8.290 nan 0.000 0.464 295 A N 1.121 123.943 122.820 0.002 0.000 2.456 295 A HA 0.725 5.125 4.320 0.132 0.000 0.288 295 A C -1.022 176.552 177.584 -0.018 0.000 1.042 295 A CA -0.540 51.496 52.037 -0.002 0.000 0.738 295 A CB 1.819 20.832 19.000 0.022 0.000 1.266 295 A HN 0.721 nan 8.150 nan 0.000 0.407 296 T N 0.031 114.553 114.554 -0.052 0.000 2.906 296 T HA 0.607 5.037 4.350 0.132 0.000 0.295 296 T C 1.081 175.720 174.700 -0.103 0.000 1.075 296 T CA 0.476 62.535 62.100 -0.067 0.000 1.005 296 T CB 1.482 70.310 68.868 -0.065 0.000 1.136 296 T HN 1.218 nan 8.240 nan 0.000 0.498 297 T N -0.588 113.905 114.554 -0.102 0.000 3.086 297 T HA 0.429 4.858 4.350 0.132 0.000 0.250 297 T C 1.605 176.171 174.700 -0.223 0.000 1.074 297 T CA 0.916 62.947 62.100 -0.115 0.000 0.988 297 T CB 0.000 68.831 68.868 -0.062 0.000 0.988 297 T HN 1.411 nan 8.240 nan 0.000 0.530 298 G N 1.827 110.436 108.800 -0.319 0.000 2.345 298 G HA2 -0.276 3.763 3.960 0.132 0.000 0.218 298 G HA3 -0.276 3.763 3.960 0.132 0.000 0.218 298 G C 0.944 175.581 174.900 -0.439 0.000 1.058 298 G CA 0.332 44.953 45.100 -0.799 0.000 0.632 298 G HN 0.519 nan 8.290 nan 0.000 0.508 299 K N 0.788 121.096 120.400 -0.154 0.000 2.335 299 K HA 0.290 4.689 4.320 0.132 0.000 0.195 299 K C 0.750 177.352 176.600 0.004 0.000 1.058 299 K CA 1.017 57.311 56.287 0.011 0.000 0.988 299 K CB 0.472 33.015 32.500 0.071 0.000 0.880 299 K HN 0.686 nan 8.250 nan 0.000 0.513 300 E N -0.422 119.766 120.200 -0.020 0.000 2.429 300 E HA 0.346 4.776 4.350 0.132 0.000 0.280 300 E C -1.585 175.007 176.600 -0.013 0.000 1.068 300 E CA -0.962 55.435 56.400 -0.005 0.000 0.837 300 E CB 0.876 30.581 29.700 0.007 0.000 1.357 300 E HN -0.062 nan 8.360 nan 0.000 0.455 301 A N 1.364 124.185 122.820 0.000 0.000 2.546 301 A HA 0.215 4.614 4.320 0.132 0.000 0.243 301 A C 1.290 178.880 177.584 0.010 0.000 1.063 301 A CA 0.062 52.102 52.037 0.005 0.000 0.757 301 A CB 0.281 19.291 19.000 0.016 0.000 0.991 301 A HN 0.494 nan 8.150 nan 0.000 0.503 302 V N 3.502 123.420 119.914 0.008 0.000 2.324 302 V HA -0.284 3.915 4.120 0.132 0.000 0.250 302 V C 2.352 178.469 176.094 0.040 0.000 1.060 302 V CA 2.363 64.672 62.300 0.016 0.000 1.042 302 V CB -0.856 30.977 31.823 0.017 0.000 0.650 302 V HN 0.840 nan 8.190 nan 0.000 0.450 303 L N -0.313 120.944 121.223 0.057 0.000 2.265 303 L HA -0.145 4.274 4.340 0.132 0.000 0.215 303 L C 1.894 178.809 176.870 0.074 0.000 1.117 303 L CA 1.110 56.002 54.840 0.087 0.000 0.782 303 L CB -0.577 41.547 42.059 0.109 0.000 0.914 303 L HN 0.361 nan 8.230 nan 0.000 0.441 304 D N -0.585 119.845 120.400 0.049 0.000 2.349 304 D HA 0.034 4.753 4.640 0.132 0.000 0.215 304 D C 0.689 177.007 176.300 0.031 0.000 1.016 304 D CA 0.286 54.310 54.000 0.040 0.000 0.870 304 D CB 0.266 41.084 40.800 0.031 0.000 0.917 304 D HN 0.012 nan 8.370 nan 0.000 0.524 305 V N 2.391 122.321 119.914 0.026 0.000 2.529 305 V HA -0.003 4.197 4.120 0.132 0.000 0.292 305 V C 0.834 176.934 176.094 0.010 0.000 1.028 305 V CA -0.039 62.270 62.300 0.014 0.000 1.074 305 V CB 0.950 32.777 31.823 0.006 0.000 0.958 305 V HN 0.008 nan 8.190 nan 0.000 0.481 306 I N 7.950 128.521 120.570 0.002 0.000 2.301 306 I HA 0.293 4.542 4.170 0.132 0.000 0.292 306 I C -1.910 174.195 176.117 -0.020 0.000 1.046 306 I CA -1.718 59.576 61.300 -0.010 0.000 1.282 306 I CB 1.445 39.440 38.000 -0.008 0.000 1.409 306 I HN 0.459 nan 8.210 nan 0.000 0.484 307 P HA 0.136 nan 4.420 nan 0.000 0.275 307 P C 0.429 177.706 177.300 -0.037 0.000 1.227 307 P CA -0.132 62.943 63.100 -0.042 0.000 0.781 307 P CB 1.019 32.681 31.700 -0.064 0.000 0.906 308 T N -2.818 111.720 114.554 -0.027 0.000 2.971 308 T HA 0.157 4.586 4.350 0.132 0.000 0.252 308 T C 0.235 174.926 174.700 -0.014 0.000 1.022 308 T CA 0.098 62.187 62.100 -0.018 0.000 0.980 308 T CB 0.204 69.067 68.868 -0.008 0.000 1.044 308 T HN 0.378 nan 8.240 nan 0.000 0.501 309 D N 0.858 121.247 120.400 -0.019 0.000 2.780 309 D HA 0.307 5.026 4.640 0.132 0.000 0.242 309 D C 1.150 177.423 176.300 -0.046 0.000 1.135 309 D CA -0.618 53.375 54.000 -0.011 0.000 0.859 309 D CB 2.443 43.252 40.800 0.016 0.000 1.530 309 D HN 0.245 nan 8.370 nan 0.000 0.493 310 I N 0.753 121.273 120.570 -0.083 0.000 2.614 310 I HA -0.097 4.153 4.170 0.132 0.000 0.258 310 I C 0.976 176.919 176.117 -0.290 0.000 1.189 310 I CA 0.954 62.139 61.300 -0.193 0.000 1.462 310 I CB -0.132 37.715 38.000 -0.253 0.000 1.092 310 I HN 0.259 nan 8.210 nan 0.000 0.442 311 H N 1.528 120.625 119.070 0.045 0.000 2.505 311 H HA 0.271 4.906 4.556 0.133 0.000 0.286 311 H C 0.216 175.523 175.328 -0.035 0.000 1.072 311 H CA -0.281 55.794 56.048 0.045 0.000 1.141 311 H CB -0.048 29.752 29.762 0.063 0.000 1.550 311 H HN 0.535 nan 8.280 nan 0.000 0.547 312 Q N 1.930 121.733 119.800 0.005 0.000 2.286 312 Q HA 0.011 4.430 4.340 0.132 0.000 0.290 312 Q C -0.187 175.775 176.000 -0.064 0.000 1.049 312 Q CA 0.055 55.844 55.803 -0.024 0.000 0.923 312 Q CB 0.647 29.363 28.738 -0.036 0.000 1.183 312 Q HN 0.340 nan 8.270 nan 0.000 0.383 313 R N 1.669 122.140 120.500 -0.048 0.000 2.531 313 R HA 0.611 5.030 4.340 0.132 0.000 0.273 313 R C -0.814 175.449 176.300 -0.062 0.000 1.070 313 R CA -0.001 56.056 56.100 -0.071 0.000 1.112 313 R CB 1.195 31.462 30.300 -0.056 0.000 1.049 313 R HN 0.669 nan 8.270 nan 0.000 0.508 314 A N 2.750 125.527 122.820 -0.073 0.000 2.498 314 A HA 0.636 5.035 4.320 0.132 0.000 0.298 314 A C -2.648 174.909 177.584 -0.045 0.000 1.075 314 A CA -1.932 50.076 52.037 -0.048 0.000 0.714 314 A CB 1.698 20.671 19.000 -0.045 0.000 1.299 314 A HN 0.409 nan 8.150 nan 0.000 0.407 315 P HA 0.418 nan 4.420 nan 0.000 0.274 315 P C -0.881 176.393 177.300 -0.045 0.000 1.231 315 P CA -0.261 62.826 63.100 -0.022 0.000 0.790 315 P CB 1.207 32.897 31.700 -0.017 0.000 0.951 316 V N 3.933 123.816 119.914 -0.052 0.000 2.655 316 V HA 0.473 4.673 4.120 0.132 0.000 0.301 316 V C -1.505 174.494 176.094 -0.158 0.000 1.082 316 V CA -0.591 61.676 62.300 -0.056 0.000 0.899 316 V CB 1.309 33.161 31.823 0.049 0.000 1.014 316 V HN 0.217 nan 8.190 nan 0.000 0.429 317 I N 8.249 128.684 120.570 -0.225 0.000 2.410 317 I HA 0.679 4.929 4.170 0.132 0.000 0.286 317 I C -0.480 175.539 176.117 -0.163 0.000 1.009 317 I CA -0.268 60.814 61.300 -0.364 0.000 1.111 317 I CB 1.590 39.123 38.000 -0.779 0.000 1.262 317 I HN 0.625 nan 8.210 nan 0.000 0.443 318 L N 4.039 125.245 121.223 -0.028 0.000 2.359 318 L HA 1.184 5.603 4.340 0.132 0.000 0.256 318 L C 0.062 176.982 176.870 0.084 0.000 1.026 318 L CA -0.419 54.451 54.840 0.049 0.000 0.828 318 L CB 1.712 43.837 42.059 0.110 0.000 1.406 318 L HN 0.742 nan 8.230 nan 0.000 0.413 319 G N -0.657 108.183 108.800 0.067 0.000 2.320 319 G HA2 0.209 4.248 3.960 0.132 0.000 0.274 319 G HA3 0.209 4.248 3.960 0.132 0.000 0.274 319 G C -1.203 173.736 174.900 0.064 0.000 1.324 319 G CA -0.435 44.713 45.100 0.081 0.000 0.957 319 G HN 0.837 nan 8.290 nan 0.000 0.481 320 S N 2.717 118.465 115.700 0.080 0.000 2.558 320 S HA 0.296 4.845 4.470 0.132 0.000 0.293 320 S C -0.769 173.874 174.600 0.072 0.000 1.292 320 S CA 0.221 58.464 58.200 0.071 0.000 1.063 320 S CB 1.508 64.762 63.200 0.090 0.000 0.831 320 S HN 0.563 nan 8.310 nan 0.000 0.499 321 P HA -0.128 nan 4.420 nan 0.000 0.215 321 P C 0.626 177.966 177.300 0.066 0.000 1.157 321 P CA 1.165 64.293 63.100 0.048 0.000 0.863 321 P CB 0.055 31.775 31.700 0.034 0.000 0.787 322 D N -0.168 120.279 120.400 0.078 0.000 2.182 322 D HA -0.143 4.577 4.640 0.132 0.000 0.201 322 D C 1.720 178.101 176.300 0.135 0.000 0.986 322 D CA 1.028 55.086 54.000 0.097 0.000 0.847 322 D CB -0.652 40.208 40.800 0.100 0.000 0.942 322 D HN 0.213 nan 8.370 nan 0.000 0.467 323 D N -0.112 120.385 120.400 0.161 0.000 2.103 323 D HA -0.067 4.653 4.640 0.132 0.000 0.199 323 D C 2.306 178.693 176.300 0.146 0.000 0.978 323 D CA 0.461 54.594 54.000 0.222 0.000 0.829 323 D CB -0.050 40.915 40.800 0.276 0.000 0.981 323 D HN 0.075 nan 8.370 nan 0.000 0.464 324 V N 1.624 121.589 119.914 0.085 0.000 2.343 324 V HA -0.205 3.994 4.120 0.132 0.000 0.247 324 V C 2.696 178.832 176.094 0.070 0.000 1.051 324 V CA 1.072 63.393 62.300 0.034 0.000 1.036 324 V CB -0.480 31.348 31.823 0.009 0.000 0.654 324 V HN 0.178 nan 8.190 nan 0.000 0.451 325 L N -0.167 121.099 121.223 0.071 0.000 2.083 325 L HA -0.215 4.205 4.340 0.132 0.000 0.209 325 L C 2.605 179.518 176.870 0.071 0.000 1.083 325 L CA 1.965 56.844 54.840 0.065 0.000 0.752 325 L CB -0.546 41.547 42.059 0.057 0.000 0.899 325 L HN 0.436 nan 8.230 nan 0.000 0.433 326 E N 0.131 120.395 120.200 0.106 0.000 2.110 326 E HA -0.276 4.153 4.350 0.132 0.000 0.193 326 E C 2.133 178.788 176.600 0.090 0.000 0.988 326 E CA 1.234 57.717 56.400 0.139 0.000 0.804 326 E CB -0.090 29.754 29.700 0.241 0.000 0.745 326 E HN 0.419 nan 8.360 nan 0.000 0.458 327 F N 0.990 120.796 119.950 -0.240 0.000 2.186 327 F HA -0.106 4.501 4.527 0.133 0.000 0.299 327 F C 1.769 177.456 175.800 -0.189 0.000 1.090 327 F CA 1.089 58.756 58.000 -0.554 0.000 1.307 327 F CB -0.052 38.420 39.000 -0.880 0.000 1.019 327 F HN -0.016 nan 8.300 nan 0.000 0.489 328 L N 0.388 121.574 121.223 -0.062 0.000 2.083 328 L HA -0.217 4.202 4.340 0.132 0.000 0.209 328 L C 2.430 179.262 176.870 -0.063 0.000 1.083 328 L CA 1.372 56.176 54.840 -0.061 0.000 0.752 328 L CB -0.699 41.382 42.059 0.036 0.000 0.899 328 L HN 0.094 nan 8.230 nan 0.000 0.433 329 K N -0.239 120.136 120.400 -0.041 0.000 2.032 329 K HA -0.164 4.236 4.320 0.132 0.000 0.209 329 K C 2.001 178.574 176.600 -0.045 0.000 1.048 329 K CA 1.564 57.840 56.287 -0.019 0.000 0.927 329 K CB -0.360 32.148 32.500 0.013 0.000 0.712 329 K HN 0.152 nan 8.250 nan 0.000 0.441 330 V N 0.351 120.211 119.914 -0.090 0.000 2.453 330 V HA -0.232 3.967 4.120 0.132 0.000 0.247 330 V C 2.060 178.082 176.094 -0.120 0.000 1.048 330 V CA 1.434 63.690 62.300 -0.074 0.000 1.049 330 V CB -0.662 31.136 31.823 -0.042 0.000 0.672 330 V HN 0.244 nan 8.190 nan 0.000 0.457 331 Y N 1.361 121.374 120.300 -0.477 0.000 2.128 331 Y HA -0.260 4.369 4.550 0.133 0.000 0.284 331 Y C 2.615 178.423 175.900 -0.154 0.000 1.154 331 Y CA 2.216 60.056 58.100 -0.432 0.000 1.149 331 Y CB -0.137 37.944 38.460 -0.631 0.000 0.976 331 Y HN 0.307 nan 8.280 nan 0.000 0.505 332 E N 0.112 120.317 120.200 0.009 0.000 2.070 332 E HA -0.297 4.132 4.350 0.132 0.000 0.197 332 E C 2.200 178.752 176.600 -0.080 0.000 1.004 332 E CA 1.446 57.837 56.400 -0.016 0.000 0.805 332 E CB -0.262 29.446 29.700 0.014 0.000 0.744 332 E HN 0.361 nan 8.360 nan 0.000 0.451 333 K N 0.451 120.808 120.400 -0.072 0.000 2.218 333 K HA -0.208 4.191 4.320 0.132 0.000 0.205 333 K C 0.792 177.243 176.600 -0.248 0.000 1.046 333 K CA 1.438 57.652 56.287 -0.122 0.000 0.933 333 K CB -0.074 32.374 32.500 -0.086 0.000 0.728 333 K HN 0.239 nan 8.250 nan 0.000 0.454 334 H N -0.829 118.116 119.070 -0.208 0.000 2.542 334 H HA 0.208 4.844 4.556 0.132 0.000 0.283 334 H C 0.788 175.959 175.328 -0.261 0.000 1.059 334 H CA 0.384 56.297 56.048 -0.226 0.000 1.162 334 H CB 0.742 30.346 29.762 -0.265 0.000 1.539 334 H HN 0.189 nan 8.280 nan 0.000 0.543 335 S N -0.212 115.393 115.700 -0.159 0.000 4.159 335 S HA -0.309 4.240 4.470 0.132 0.000 0.538 335 S C 0.788 175.264 174.600 -0.206 0.000 1.851 335 S CA 1.768 59.886 58.200 -0.138 0.000 4.234 335 S CB -1.203 61.944 63.200 -0.088 0.000 0.389 335 S HN 0.805 nan 8.310 nan 0.000 0.454 336 A N 0.000 122.703 122.820 -0.195 0.000 2.254 336 A HA 0.000 4.399 4.320 0.132 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.079 19.000 0.132 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486