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 1zhh_1_A DATA FIRST_RESID 22 DATA SEQUENCE TQVLNGYWGY QEFLDEFPEQ RNLTNALSEA VRAQPVPLSK PTQRPIKISV DATA SEQUENCE VYPGQQVSDY WVRNIASFEK RLYKLNINYQ LNQVFTRPNA DIKQQSLSLM DATA SEQUENCE EALKSKSDYL IFTLDTTRHR KFVEHVLDST NTKLILQNIT TPVREWDKHQ DATA SEQUENCE PFLYVGFDHA EGSRELATEF GKFFPKHTYY SVLYFSEGYI SDVRGDTFIH DATA SEQUENCE QVNRDNNFEL QSAYYTKATK QSGYDAAKAS LAKHPDVDFI YACSTDVALG DATA SEQUENCE AVDALAELGR EDIMINGWGG GSAELDAIQK GDLDITVMRM NDDTGIAMAE DATA SEQUENCE AIKWDLEDKP VPTVYSGDFE IVTKADSPER IEALKKRAFR YSDN 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 22 T HA 0.000 nan 4.350 nan 0.000 0.228 22 T C 0.000 174.694 174.700 -0.009 0.000 1.109 22 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 22 T CB 0.000 68.871 68.868 0.004 0.000 0.612 23 Q N 3.053 122.843 119.800 -0.017 0.000 2.394 23 Q HA 0.616 4.956 4.340 0.001 0.000 0.261 23 Q C -0.719 175.260 176.000 -0.035 0.000 1.023 23 Q CA -0.549 55.237 55.803 -0.028 0.000 0.720 23 Q CB 1.680 30.400 28.738 -0.030 0.000 1.241 23 Q HN 0.553 nan 8.270 nan 0.000 0.483 24 V N 5.955 125.845 119.914 -0.039 0.000 2.637 24 V HA 0.157 4.277 4.120 0.001 0.000 0.296 24 V C -0.062 175.999 176.094 -0.055 0.000 1.046 24 V CA 0.157 62.434 62.300 -0.038 0.000 1.066 24 V CB 0.648 32.453 31.823 -0.031 0.000 0.968 24 V HN 0.808 nan 8.190 nan 0.000 0.483 25 L N 7.731 128.926 121.223 -0.046 0.000 2.657 25 L HA 0.445 4.785 4.340 0.001 0.000 0.239 25 L C 0.385 177.223 176.870 -0.054 0.000 1.215 25 L CA 0.090 54.894 54.840 -0.060 0.000 1.161 25 L CB -0.387 41.644 42.059 -0.047 0.000 1.436 25 L HN 0.660 nan 8.230 nan 0.000 0.414 26 N N 0.383 119.046 118.700 -0.062 0.000 2.370 26 N HA 0.245 4.985 4.740 0.001 0.000 0.303 26 N C 0.860 176.318 175.510 -0.087 0.000 1.103 26 N CA -0.254 52.783 53.050 -0.020 0.000 0.848 26 N CB 2.540 41.054 38.487 0.046 0.000 1.235 26 N HN 0.336 nan 8.380 nan 0.000 0.496 27 G N 1.167 109.912 108.800 -0.091 0.000 2.848 27 G HA2 0.011 3.972 3.960 0.001 0.000 0.208 27 G HA3 0.011 3.972 3.960 0.001 0.000 0.208 27 G C -0.499 174.042 174.900 -0.598 0.000 1.152 27 G CA 0.697 45.586 45.100 -0.352 0.000 0.789 27 G HN 0.520 nan 8.290 nan 0.000 0.531 28 Y N -1.914 118.306 120.300 -0.134 0.000 2.462 28 Y HA 0.514 5.065 4.550 0.000 0.000 0.346 28 Y C -0.579 175.281 175.900 -0.066 0.000 0.976 28 Y CA -1.958 56.097 58.100 -0.076 0.000 1.044 28 Y CB 1.109 39.573 38.460 0.007 0.000 1.230 28 Y HN 0.062 nan 8.280 nan 0.000 0.455 29 W N 1.751 123.155 121.300 0.174 0.000 2.266 29 W HA 0.468 5.128 4.660 0.000 0.000 0.317 29 W C 0.885 177.514 176.519 0.184 0.000 1.310 29 W CA -0.247 57.211 57.345 0.188 0.000 1.207 29 W CB 0.632 30.253 29.460 0.268 0.000 1.199 29 W HN 0.733 nan 8.180 nan 0.000 0.544 30 G N 2.163 111.213 108.800 0.416 0.000 2.559 30 G HA2 -0.150 3.810 3.960 0.001 0.000 0.235 30 G HA3 -0.150 3.810 3.960 0.001 0.000 0.235 30 G C 0.129 175.258 174.900 0.383 0.000 1.266 30 G CA -0.335 44.970 45.100 0.340 0.000 0.847 30 G HN 0.710 nan 8.290 nan 0.000 0.583 31 Y N 0.357 120.771 120.300 0.191 0.000 2.089 31 Y HA -0.194 4.356 4.550 0.001 0.000 0.282 31 Y C 2.907 178.925 175.900 0.197 0.000 1.139 31 Y CA 2.454 60.646 58.100 0.153 0.000 1.123 31 Y CB 0.015 38.538 38.460 0.105 0.000 0.980 31 Y HN 0.457 nan 8.280 nan 0.000 0.493 32 Q N 0.347 120.253 119.800 0.176 0.000 2.167 32 Q HA -0.203 4.137 4.340 0.001 0.000 0.202 32 Q C 2.235 178.281 176.000 0.078 0.000 0.970 32 Q CA 1.656 57.491 55.803 0.053 0.000 0.855 32 Q CB -0.422 28.392 28.738 0.126 0.000 0.911 32 Q HN 0.695 nan 8.270 nan 0.000 0.438 33 E N -0.124 120.184 120.200 0.181 0.000 2.077 33 E HA -0.185 4.165 4.350 0.001 0.000 0.193 33 E C 1.752 178.474 176.600 0.204 0.000 0.989 33 E CA 0.719 57.256 56.400 0.228 0.000 0.800 33 E CB -0.107 29.802 29.700 0.349 0.000 0.746 33 E HN 0.257 nan 8.360 nan 0.000 0.452 34 F N 1.119 121.105 119.950 0.061 0.000 2.102 34 F HA -0.136 4.391 4.527 0.001 0.000 0.298 34 F C 1.953 177.665 175.800 -0.146 0.000 1.105 34 F CA 1.282 59.179 58.000 -0.171 0.000 1.239 34 F CB -0.070 38.838 39.000 -0.153 0.000 0.991 34 F HN -0.013 nan 8.300 nan 0.000 0.474 35 L N -0.323 120.884 121.223 -0.027 0.000 2.217 35 L HA -0.155 4.185 4.340 0.001 0.000 0.211 35 L C 1.776 178.558 176.870 -0.147 0.000 1.107 35 L CA 0.897 55.670 54.840 -0.111 0.000 0.783 35 L CB -0.700 41.272 42.059 -0.145 0.000 0.919 35 L HN 0.083 nan 8.230 nan 0.000 0.442 36 D N -0.215 120.104 120.400 -0.135 0.000 2.162 36 D HA -0.160 4.481 4.640 0.001 0.000 0.203 36 D C 2.058 178.209 176.300 -0.247 0.000 0.967 36 D CA 0.827 54.747 54.000 -0.134 0.000 0.840 36 D CB 0.214 40.976 40.800 -0.063 0.000 0.972 36 D HN 0.228 nan 8.370 nan 0.000 0.482 37 E N -0.421 119.525 120.200 -0.424 0.000 2.152 37 E HA -0.073 4.277 4.350 0.001 0.000 0.192 37 E C -0.188 175.774 176.600 -1.063 0.000 0.983 37 E CA 0.669 56.604 56.400 -0.775 0.000 0.818 37 E CB 0.007 29.033 29.700 -1.124 0.000 0.758 37 E HN 0.151 nan 8.360 nan 0.000 0.467 38 F N -0.201 119.467 119.950 -0.470 0.000 2.564 38 F HA 0.349 4.876 4.527 0.001 0.000 0.361 38 F C -1.920 173.710 175.800 -0.284 0.000 1.161 38 F CA -2.338 55.413 58.000 -0.415 0.000 1.198 38 F CB 1.744 40.360 39.000 -0.640 0.000 1.424 38 F HN -0.068 nan 8.300 nan 0.000 0.517 39 P HA -0.223 nan 4.420 nan 0.000 0.217 39 P C 1.649 178.934 177.300 -0.024 0.000 1.148 39 P CA 1.235 64.302 63.100 -0.056 0.000 0.828 39 P CB 0.399 32.069 31.700 -0.051 0.000 0.783 40 E N -0.320 119.875 120.200 -0.008 0.000 2.150 40 E HA -0.193 4.157 4.350 0.001 0.000 0.193 40 E C 1.999 178.605 176.600 0.009 0.000 0.985 40 E CA 1.248 57.647 56.400 -0.001 0.000 0.814 40 E CB -0.812 28.887 29.700 -0.001 0.000 0.752 40 E HN 0.119 nan 8.360 nan 0.000 0.466 41 Q N 0.087 119.890 119.800 0.004 0.000 2.135 41 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 41 Q C 2.239 178.270 176.000 0.052 0.000 0.981 41 Q CA 1.470 57.295 55.803 0.037 0.000 0.856 41 Q CB -0.385 28.362 28.738 0.014 0.000 0.902 41 Q HN 0.326 nan 8.270 nan 0.000 0.425 42 R N 0.563 121.069 120.500 0.011 0.000 2.081 42 R HA -0.105 4.236 4.340 0.001 0.000 0.235 42 R C 1.700 178.025 176.300 0.042 0.000 1.131 42 R CA 1.190 57.297 56.100 0.012 0.000 0.960 42 R CB 0.086 30.376 30.300 -0.016 0.000 0.856 42 R HN 0.225 nan 8.270 nan 0.000 0.436 43 N N 0.723 119.442 118.700 0.033 0.000 2.120 43 N HA -0.156 4.584 4.740 0.001 0.000 0.188 43 N C 1.849 177.398 175.510 0.066 0.000 1.024 43 N CA 1.181 54.254 53.050 0.038 0.000 0.852 43 N CB -0.207 38.287 38.487 0.012 0.000 1.003 43 N HN 0.262 nan 8.380 nan 0.000 0.424 44 L N 0.382 121.651 121.223 0.077 0.000 2.056 44 L HA -0.103 4.237 4.340 0.001 0.000 0.207 44 L C 2.198 179.202 176.870 0.223 0.000 1.078 44 L CA 1.049 55.967 54.840 0.130 0.000 0.749 44 L CB -0.702 41.429 42.059 0.121 0.000 0.901 44 L HN 0.131 nan 8.230 nan 0.000 0.433 45 T N -0.508 114.159 114.554 0.189 0.000 2.777 45 T HA -0.119 4.231 4.350 0.001 0.000 0.266 45 T C 1.707 176.554 174.700 0.244 0.000 1.040 45 T CA 1.277 63.518 62.100 0.235 0.000 1.141 45 T CB -0.195 68.786 68.868 0.189 0.000 0.868 45 T HN 0.271 nan 8.240 nan 0.000 0.444 46 N N 1.505 120.311 118.700 0.177 0.000 2.166 46 N HA 0.013 4.753 4.740 0.001 0.000 0.186 46 N C 2.036 177.653 175.510 0.179 0.000 1.019 46 N CA 1.243 54.388 53.050 0.158 0.000 0.856 46 N CB -0.574 37.976 38.487 0.105 0.000 0.993 46 N HN 0.418 nan 8.380 nan 0.000 0.426 47 A N 0.608 123.550 122.820 0.204 0.000 1.933 47 A HA -0.065 4.255 4.320 0.001 0.000 0.218 47 A C 2.177 180.007 177.584 0.410 0.000 1.175 47 A CA 0.879 53.077 52.037 0.268 0.000 0.628 47 A CB -0.593 18.530 19.000 0.204 0.000 0.814 47 A HN 0.227 nan 8.150 nan 0.000 0.444 48 L N -0.217 121.238 121.223 0.386 0.000 2.056 48 L HA -0.048 4.293 4.340 0.001 0.000 0.207 48 L C 2.512 179.390 176.870 0.013 0.000 1.078 48 L CA 2.364 57.241 54.840 0.062 0.000 0.749 48 L CB -0.739 41.264 42.059 -0.094 0.000 0.901 48 L HN 0.282 nan 8.230 nan 0.000 0.433 49 S N -0.335 115.487 115.700 0.203 0.000 2.370 49 S HA -0.215 4.255 4.470 0.001 0.000 0.226 49 S C 1.782 176.460 174.600 0.131 0.000 1.033 49 S CA 1.675 60.032 58.200 0.261 0.000 1.011 49 S CB -0.284 63.071 63.200 0.258 0.000 0.852 49 S HN 0.561 nan 8.310 nan 0.000 0.457 50 E N 1.012 121.286 120.200 0.123 0.000 2.106 50 E HA -0.040 4.310 4.350 0.001 0.000 0.192 50 E C 2.314 178.956 176.600 0.070 0.000 0.984 50 E CA 0.926 57.382 56.400 0.094 0.000 0.806 50 E CB -0.216 29.547 29.700 0.106 0.000 0.750 50 E HN 0.508 nan 8.360 nan 0.000 0.458 51 A N 0.847 123.711 122.820 0.075 0.000 1.969 51 A HA -0.104 4.216 4.320 0.001 0.000 0.218 51 A C 2.437 179.984 177.584 -0.061 0.000 1.169 51 A CA 0.834 52.890 52.037 0.032 0.000 0.635 51 A CB -0.434 18.592 19.000 0.043 0.000 0.810 51 A HN 0.108 nan 8.150 nan 0.000 0.445 52 V N -0.019 119.832 119.914 -0.106 0.000 2.427 52 V HA -0.246 3.874 4.120 0.001 0.000 0.248 52 V C 2.624 178.663 176.094 -0.091 0.000 1.051 52 V CA 2.247 64.460 62.300 -0.145 0.000 1.048 52 V CB -0.730 30.996 31.823 -0.162 0.000 0.666 52 V HN 0.552 nan 8.190 nan 0.000 0.456 53 R N 0.060 120.542 120.500 -0.032 0.000 2.119 53 R HA 0.180 4.521 4.340 0.001 0.000 0.222 53 R C 1.184 177.476 176.300 -0.012 0.000 1.088 53 R CA 0.769 56.858 56.100 -0.018 0.000 0.984 53 R CB -0.230 30.078 30.300 0.013 0.000 0.884 53 R HN 0.507 nan 8.270 nan 0.000 0.447 54 A N 1.085 123.906 122.820 0.000 0.000 2.259 54 A HA 0.170 4.490 4.320 0.001 0.000 0.278 54 A C -0.071 177.524 177.584 0.018 0.000 1.107 54 A CA -0.540 51.508 52.037 0.018 0.000 0.828 54 A CB 0.414 19.434 19.000 0.034 0.000 1.111 54 A HN 0.022 nan 8.150 nan 0.000 0.498 55 Q N 0.072 119.895 119.800 0.037 0.000 2.421 55 Q HA 0.258 4.598 4.340 0.001 0.000 0.255 55 Q C -2.177 173.854 176.000 0.052 0.000 1.013 55 Q CA -1.351 54.486 55.803 0.055 0.000 0.895 55 Q CB -0.399 28.373 28.738 0.055 0.000 1.271 55 Q HN 0.396 nan 8.270 nan 0.000 0.460 56 P HA 0.006 nan 4.420 nan 0.000 0.265 56 P C -0.852 176.473 177.300 0.042 0.000 1.193 56 P CA 0.136 63.268 63.100 0.053 0.000 0.765 56 P CB 0.411 32.155 31.700 0.073 0.000 0.823 57 V N 6.102 126.042 119.914 0.042 0.000 2.304 57 V HA 0.249 4.370 4.120 0.001 0.000 0.278 57 V C -2.051 174.069 176.094 0.043 0.000 1.018 57 V CA -1.931 60.398 62.300 0.049 0.000 0.814 57 V CB 1.038 32.906 31.823 0.075 0.000 1.021 57 V HN 0.508 nan 8.190 nan 0.000 0.440 58 P HA -0.004 nan 4.420 nan 0.000 0.267 58 P C -0.095 177.221 177.300 0.027 0.000 1.201 58 P CA -0.329 62.775 63.100 0.007 0.000 0.775 58 P CB 0.446 32.139 31.700 -0.012 0.000 0.854 59 L N 2.590 123.826 121.223 0.021 0.000 2.601 59 L HA -0.039 4.301 4.340 0.001 0.000 0.277 59 L C 1.101 177.993 176.870 0.036 0.000 1.219 59 L CA 1.040 55.903 54.840 0.039 0.000 0.915 59 L CB -0.188 41.887 42.059 0.028 0.000 1.160 59 L HN 0.449 nan 8.230 nan 0.000 0.494 60 S N 2.825 118.554 115.700 0.049 0.000 2.535 60 S HA 0.206 4.676 4.470 0.001 0.000 0.214 60 S C 0.621 175.240 174.600 0.032 0.000 0.980 60 S CA -0.107 58.115 58.200 0.037 0.000 0.907 60 S CB -0.089 63.134 63.200 0.039 0.000 0.790 60 S HN 0.668 nan 8.310 nan 0.000 0.510 61 K N 2.717 123.141 120.400 0.040 0.000 2.579 61 K HA 0.399 4.719 4.320 0.001 0.000 0.225 61 K C -3.081 173.540 176.600 0.035 0.000 0.992 61 K CA -1.976 54.333 56.287 0.036 0.000 1.018 61 K CB 1.500 34.026 32.500 0.043 0.000 1.249 61 K HN 0.162 nan 8.250 nan 0.000 0.489 62 P HA -0.066 nan 4.420 nan 0.000 0.266 62 P C -0.154 177.162 177.300 0.027 0.000 1.195 62 P CA 0.071 63.185 63.100 0.023 0.000 0.768 62 P CB 0.481 32.190 31.700 0.014 0.000 0.838 63 T N -0.863 113.710 114.554 0.032 0.000 2.909 63 T HA 0.189 4.539 4.350 0.001 0.000 0.286 63 T C 1.047 175.761 174.700 0.024 0.000 1.002 63 T CA -0.426 61.694 62.100 0.034 0.000 1.074 63 T CB 1.294 70.191 68.868 0.048 0.000 0.984 63 T HN 0.229 nan 8.240 nan 0.000 0.495 64 Q N 1.020 120.831 119.800 0.019 0.000 2.167 64 Q HA 0.008 4.348 4.340 0.001 0.000 0.202 64 Q C 0.755 176.763 176.000 0.013 0.000 0.970 64 Q CA 1.132 56.942 55.803 0.013 0.000 0.855 64 Q CB 0.095 28.838 28.738 0.008 0.000 0.911 64 Q HN 0.828 nan 8.270 nan 0.000 0.438 65 R N -1.110 119.401 120.500 0.018 0.000 2.867 65 R HA 0.606 4.946 4.340 0.001 0.000 0.268 65 R C -2.689 173.631 176.300 0.033 0.000 1.014 65 R CA -2.245 53.866 56.100 0.019 0.000 0.946 65 R CB 0.407 30.715 30.300 0.014 0.000 1.208 65 R HN -0.227 nan 8.270 nan 0.000 0.477 66 P HA 0.075 nan 4.420 nan 0.000 0.268 66 P C -0.007 177.342 177.300 0.081 0.000 1.204 66 P CA -0.185 62.947 63.100 0.054 0.000 0.768 66 P CB 0.399 32.115 31.700 0.027 0.000 0.842 67 I N -0.486 120.161 120.570 0.129 0.000 2.696 67 I HA 0.267 4.437 4.170 0.001 0.000 0.284 67 I C -0.008 176.216 176.117 0.178 0.000 1.129 67 I CA -0.343 61.054 61.300 0.161 0.000 1.410 67 I CB 0.328 38.471 38.000 0.239 0.000 1.399 67 I HN 0.130 nan 8.210 nan 0.000 0.579 68 K N 6.847 127.333 120.400 0.144 0.000 2.240 68 K HA 0.642 4.963 4.320 0.001 0.000 0.271 68 K C -0.997 175.707 176.600 0.173 0.000 1.018 68 K CA -0.415 55.951 56.287 0.132 0.000 0.874 68 K CB 1.797 34.337 32.500 0.066 0.000 1.098 68 K HN 0.560 nan 8.250 nan 0.000 0.458 69 I N 1.487 122.179 120.570 0.203 0.000 2.465 69 I HA 0.211 4.382 4.170 0.001 0.000 0.291 69 I C -0.380 175.815 176.117 0.131 0.000 1.014 69 I CA -0.578 60.847 61.300 0.209 0.000 1.093 69 I CB 2.198 40.365 38.000 0.279 0.000 1.267 69 I HN 0.450 nan 8.210 nan 0.000 0.431 70 S N 4.523 120.267 115.700 0.073 0.000 2.501 70 S HA 0.714 5.184 4.470 0.001 0.000 0.301 70 S C -0.537 174.016 174.600 -0.080 0.000 1.096 70 S CA -0.632 57.570 58.200 0.004 0.000 1.063 70 S CB 2.125 65.331 63.200 0.009 0.000 1.042 70 S HN 0.298 nan 8.310 nan 0.000 0.494 71 V N 2.997 122.790 119.914 -0.202 0.000 2.588 71 V HA 0.491 4.612 4.120 0.001 0.000 0.304 71 V C -0.680 175.052 176.094 -0.602 0.000 1.042 71 V CA -0.745 61.287 62.300 -0.448 0.000 0.877 71 V CB 1.869 33.331 31.823 -0.602 0.000 0.996 71 V HN 0.654 nan 8.190 nan 0.000 0.425 72 V N 5.435 124.963 119.914 -0.643 0.000 2.347 72 V HA 0.515 4.635 4.120 0.001 0.000 0.280 72 V C -0.860 174.731 176.094 -0.838 0.000 1.021 72 V CA -0.493 61.426 62.300 -0.636 0.000 0.847 72 V CB 0.929 32.482 31.823 -0.451 0.000 0.990 72 V HN 0.764 nan 8.190 nan 0.000 0.444 73 Y N 5.531 125.480 120.300 -0.585 0.000 2.587 73 Y HA 0.560 5.111 4.550 0.000 0.000 0.337 73 Y C -2.146 173.597 175.900 -0.261 0.000 1.065 73 Y CA -2.976 54.803 58.100 -0.535 0.000 1.126 73 Y CB 2.803 41.050 38.460 -0.355 0.000 1.279 73 Y HN 0.401 nan 8.280 nan 0.000 0.489 74 P HA 0.150 nan 4.420 nan 0.000 0.279 74 P C -0.228 177.240 177.300 0.280 0.000 1.239 74 P CA -0.072 63.104 63.100 0.127 0.000 0.789 74 P CB 1.278 33.055 31.700 0.128 0.000 0.933 75 G N 1.712 110.656 108.800 0.240 0.000 2.557 75 G HA2 0.184 4.144 3.960 0.001 0.000 0.292 75 G HA3 0.184 4.144 3.960 0.001 0.000 0.292 75 G C -0.383 174.568 174.900 0.085 0.000 1.237 75 G CA -0.687 44.505 45.100 0.155 0.000 0.978 75 G HN 0.570 nan 8.290 nan 0.000 0.498 76 Q N -1.075 118.730 119.800 0.009 0.000 2.451 76 Q HA -0.143 4.197 4.340 0.001 0.000 0.305 76 Q C -0.355 175.674 176.000 0.048 0.000 1.345 76 Q CA 0.417 56.228 55.803 0.014 0.000 0.854 76 Q CB -1.002 27.748 28.738 0.019 0.000 1.162 76 Q HN 0.439 nan 8.270 nan 0.000 0.440 77 Q N 0.220 120.061 119.800 0.068 0.000 2.256 77 Q HA 0.221 4.562 4.340 0.001 0.000 0.254 77 Q C 1.450 177.482 176.000 0.054 0.000 0.916 77 Q CA 0.352 56.212 55.803 0.095 0.000 0.932 77 Q CB 1.683 30.524 28.738 0.171 0.000 1.207 77 Q HN 0.296 nan 8.270 nan 0.000 0.426 78 V N 0.153 120.094 119.914 0.046 0.000 2.407 78 V HA -0.012 4.108 4.120 0.001 0.000 0.245 78 V C 1.137 177.243 176.094 0.020 0.000 1.041 78 V CA 0.924 63.238 62.300 0.025 0.000 1.040 78 V CB -0.195 31.640 31.823 0.020 0.000 0.671 78 V HN 0.596 nan 8.190 nan 0.000 0.455 79 S N 2.292 118.009 115.700 0.029 0.000 2.585 79 S HA 0.099 4.570 4.470 0.001 0.000 0.273 79 S C 0.632 175.248 174.600 0.026 0.000 1.339 79 S CA 0.234 58.446 58.200 0.020 0.000 1.028 79 S CB 0.860 64.067 63.200 0.012 0.000 0.906 79 S HN 0.784 nan 8.310 nan 0.000 0.528 80 D N 2.184 122.588 120.400 0.007 0.000 2.427 80 D HA -0.017 4.624 4.640 0.001 0.000 0.224 80 D C 0.893 177.182 176.300 -0.019 0.000 1.157 80 D CA -0.239 53.757 54.000 -0.007 0.000 0.828 80 D CB -0.622 40.151 40.800 -0.044 0.000 0.974 80 D HN 0.662 nan 8.370 nan 0.000 0.498 81 Y N 0.479 120.671 120.300 -0.180 0.000 2.081 81 Y HA -0.195 4.356 4.550 0.000 0.000 0.280 81 Y C 1.357 177.066 175.900 -0.317 0.000 1.163 81 Y CA 1.901 59.812 58.100 -0.315 0.000 1.135 81 Y CB -0.272 37.851 38.460 -0.561 0.000 0.970 81 Y HN 0.021 nan 8.280 nan 0.000 0.498 82 W N -1.579 119.708 121.300 -0.021 0.000 2.518 82 W HA -0.047 4.613 4.660 0.001 0.000 0.273 82 W C 2.300 178.582 176.519 -0.394 0.000 1.247 82 W CA 0.684 57.827 57.345 -0.336 0.000 1.288 82 W CB -0.390 28.718 29.460 -0.587 0.000 1.107 82 W HN -0.195 nan 8.180 nan 0.000 0.586 83 V N 0.936 120.842 119.914 -0.014 0.000 2.343 83 V HA -0.298 3.823 4.120 0.001 0.000 0.247 83 V C 2.295 178.400 176.094 0.019 0.000 1.051 83 V CA 1.792 64.098 62.300 0.009 0.000 1.036 83 V CB -0.687 31.145 31.823 0.016 0.000 0.654 83 V HN 0.165 nan 8.190 nan 0.000 0.451 84 R N 0.060 120.543 120.500 -0.028 0.000 2.096 84 R HA -0.185 4.155 4.340 0.001 0.000 0.235 84 R C 2.248 178.568 176.300 0.034 0.000 1.127 84 R CA 1.783 57.880 56.100 -0.006 0.000 0.968 84 R CB -0.520 29.756 30.300 -0.040 0.000 0.861 84 R HN 0.594 nan 8.270 nan 0.000 0.440 85 N N 1.109 119.800 118.700 -0.015 0.000 2.069 85 N HA -0.193 4.548 4.740 0.001 0.000 0.191 85 N C 1.639 177.294 175.510 0.241 0.000 1.031 85 N CA 1.176 54.283 53.050 0.096 0.000 0.852 85 N CB -0.121 38.493 38.487 0.213 0.000 1.018 85 N HN 0.075 nan 8.380 nan 0.000 0.423 86 I N 0.401 121.138 120.570 0.279 0.000 2.394 86 I HA -0.023 4.147 4.170 0.001 0.000 0.251 86 I C 1.986 178.279 176.117 0.293 0.000 1.136 86 I CA 1.011 62.533 61.300 0.369 0.000 1.425 86 I CB -0.601 37.654 38.000 0.424 0.000 1.079 86 I HN 0.277 nan 8.210 nan 0.000 0.425 87 A N -0.985 121.956 122.820 0.203 0.000 1.902 87 A HA -0.234 4.087 4.320 0.001 0.000 0.217 87 A C 2.516 180.217 177.584 0.195 0.000 1.181 87 A CA 2.070 54.203 52.037 0.161 0.000 0.623 87 A CB -1.162 17.905 19.000 0.112 0.000 0.818 87 A HN 0.483 nan 8.150 nan 0.000 0.443 88 S N -1.672 114.171 115.700 0.237 0.000 2.371 88 S HA -0.115 4.355 4.470 0.001 0.000 0.224 88 S C 1.777 176.569 174.600 0.319 0.000 1.029 88 S CA 1.392 59.775 58.200 0.306 0.000 0.978 88 S CB -0.519 62.807 63.200 0.211 0.000 0.833 88 S HN 0.540 nan 8.310 nan 0.000 0.466 89 F N 2.504 122.517 119.950 0.105 0.000 2.075 89 F HA 0.006 4.533 4.527 0.000 0.000 0.297 89 F C 2.269 178.068 175.800 -0.002 0.000 1.113 89 F CA 2.094 60.113 58.000 0.031 0.000 1.218 89 F CB -0.819 38.195 39.000 0.022 0.000 0.984 89 F HN 0.290 nan 8.300 nan 0.000 0.472 90 E N 0.062 120.224 120.200 -0.064 0.000 2.077 90 E HA -0.274 4.077 4.350 0.001 0.000 0.193 90 E C 2.232 178.808 176.600 -0.039 0.000 0.989 90 E CA 1.394 57.690 56.400 -0.174 0.000 0.800 90 E CB -0.291 29.457 29.700 0.081 0.000 0.746 90 E HN 0.408 nan 8.360 nan 0.000 0.452 91 K N 0.972 121.399 120.400 0.045 0.000 2.057 91 K HA -0.193 4.128 4.320 0.001 0.000 0.207 91 K C 2.263 178.922 176.600 0.097 0.000 1.049 91 K CA 1.094 57.392 56.287 0.018 0.000 0.931 91 K CB 0.064 32.485 32.500 -0.131 0.000 0.714 91 K HN -0.159 nan 8.250 nan 0.000 0.440 92 R N 0.894 121.519 120.500 0.208 0.000 2.092 92 R HA 0.016 4.357 4.340 0.001 0.000 0.231 92 R C 2.096 178.400 176.300 0.007 0.000 1.119 92 R CA 1.195 57.428 56.100 0.220 0.000 0.970 92 R CB -0.480 29.919 30.300 0.166 0.000 0.864 92 R HN 0.231 nan 8.270 nan 0.000 0.440 93 L N -0.791 120.331 121.223 -0.168 0.000 2.012 93 L HA -0.228 4.113 4.340 0.001 0.000 0.210 93 L C 2.165 179.037 176.870 0.003 0.000 1.073 93 L CA 1.764 56.468 54.840 -0.227 0.000 0.748 93 L CB -0.706 40.989 42.059 -0.608 0.000 0.891 93 L HN 0.248 nan 8.230 nan 0.000 0.431 94 Y N 1.158 121.448 120.300 -0.017 0.000 2.097 94 Y HA -0.298 4.252 4.550 0.001 0.000 0.282 94 Y C 2.544 178.445 175.900 0.001 0.000 1.152 94 Y CA 1.734 59.853 58.100 0.032 0.000 1.136 94 Y CB -0.141 38.334 38.460 0.024 0.000 0.975 94 Y HN -0.009 nan 8.280 nan 0.000 0.498 95 K N -0.088 120.326 120.400 0.023 0.000 2.283 95 K HA -0.071 4.250 4.320 0.001 0.000 0.202 95 K C 1.632 178.189 176.600 -0.072 0.000 1.048 95 K CA 1.179 57.433 56.287 -0.054 0.000 0.948 95 K CB -0.161 32.378 32.500 0.065 0.000 0.742 95 K HN 0.386 nan 8.250 nan 0.000 0.458 96 L N 0.786 121.978 121.223 -0.052 0.000 2.591 96 L HA 0.051 4.391 4.340 0.001 0.000 0.228 96 L C -0.303 176.531 176.870 -0.061 0.000 1.133 96 L CA -0.137 54.675 54.840 -0.046 0.000 0.880 96 L CB -0.253 41.779 42.059 -0.044 0.000 1.033 96 L HN 0.232 nan 8.230 nan 0.000 0.450 97 N N 0.751 119.385 118.700 -0.110 0.000 2.754 97 N HA -0.180 4.560 4.740 0.001 0.000 0.248 97 N C -0.401 175.090 175.510 -0.031 0.000 1.093 97 N CA 0.856 53.844 53.050 -0.102 0.000 0.699 97 N CB -1.567 36.867 38.487 -0.090 0.000 1.016 97 N HN 0.313 nan 8.380 nan 0.000 0.552 98 I N 0.800 121.371 120.570 0.001 0.000 2.312 98 I HA 0.145 4.315 4.170 0.001 0.000 0.290 98 I C 0.352 176.556 176.117 0.145 0.000 1.008 98 I CA -0.545 60.783 61.300 0.048 0.000 1.226 98 I CB 0.783 38.785 38.000 0.003 0.000 1.371 98 I HN -0.059 nan 8.210 nan 0.000 0.468 99 N N 7.203 125.970 118.700 0.111 0.000 2.488 99 N HA 0.309 5.049 4.740 0.001 0.000 0.274 99 N C -0.987 174.630 175.510 0.179 0.000 1.111 99 N CA 0.014 53.125 53.050 0.102 0.000 0.974 99 N CB 1.254 39.761 38.487 0.033 0.000 1.089 99 N HN 0.512 nan 8.380 nan 0.000 0.465 100 Y N -1.361 118.946 120.300 0.012 0.000 2.597 100 Y HA 0.472 5.022 4.550 0.000 0.000 0.340 100 Y C -1.280 174.638 175.900 0.030 0.000 1.097 100 Y CA -1.175 56.938 58.100 0.022 0.000 1.037 100 Y CB 1.264 39.724 38.460 0.001 0.000 1.305 100 Y HN 0.262 nan 8.280 nan 0.000 0.463 101 Q N 2.607 122.475 119.800 0.114 0.000 2.327 101 Q HA 0.520 4.860 4.340 0.001 0.000 0.270 101 Q C -1.862 174.264 176.000 0.210 0.000 1.022 101 Q CA -0.896 54.939 55.803 0.053 0.000 0.773 101 Q CB 2.824 31.583 28.738 0.034 0.000 1.251 101 Q HN 0.728 nan 8.270 nan 0.000 0.457 102 L N 3.130 124.497 121.223 0.240 0.000 2.307 102 L HA 0.506 4.846 4.340 0.001 0.000 0.284 102 L C -1.114 175.844 176.870 0.148 0.000 1.023 102 L CA -0.303 54.699 54.840 0.271 0.000 0.810 102 L CB 1.251 43.549 42.059 0.398 0.000 1.231 102 L HN 0.517 nan 8.230 nan 0.000 0.423 103 N N 3.627 122.387 118.700 0.100 0.000 2.443 103 N HA 0.346 5.086 4.740 0.001 0.000 0.269 103 N C -1.361 174.140 175.510 -0.015 0.000 0.985 103 N CA -0.396 52.682 53.050 0.046 0.000 0.921 103 N CB 1.151 39.657 38.487 0.032 0.000 1.195 103 N HN 0.652 nan 8.380 nan 0.000 0.492 104 Q N 1.651 121.434 119.800 -0.028 0.000 2.241 104 Q HA 0.531 4.871 4.340 0.001 0.000 0.254 104 Q C -0.934 174.902 176.000 -0.273 0.000 0.917 104 Q CA -0.890 54.799 55.803 -0.190 0.000 0.919 104 Q CB 2.081 30.764 28.738 -0.091 0.000 1.237 104 Q HN 0.362 nan 8.270 nan 0.000 0.434 105 V N 3.716 123.336 119.914 -0.491 0.000 2.531 105 V HA 0.477 4.597 4.120 0.001 0.000 0.301 105 V C -1.037 174.733 176.094 -0.539 0.000 1.034 105 V CA -0.680 61.409 62.300 -0.351 0.000 0.865 105 V CB 1.068 32.754 31.823 -0.228 0.000 0.995 105 V HN 0.597 nan 8.190 nan 0.000 0.424 106 F N 2.258 122.189 119.950 -0.032 0.000 2.482 106 F HA 0.645 5.173 4.527 0.000 0.000 0.331 106 F C 0.751 176.524 175.800 -0.046 0.000 1.115 106 F CA -0.589 57.398 58.000 -0.022 0.000 0.955 106 F CB 2.301 41.315 39.000 0.024 0.000 1.136 106 F HN 0.532 nan 8.300 nan 0.000 0.452 107 T N 0.162 114.775 114.554 0.099 0.000 2.929 107 T HA 0.567 4.918 4.350 0.001 0.000 0.284 107 T C -0.145 174.604 174.700 0.082 0.000 1.014 107 T CA -1.206 60.918 62.100 0.039 0.000 1.051 107 T CB 1.280 70.120 68.868 -0.047 0.000 1.028 107 T HN 0.268 nan 8.240 nan 0.000 0.485 108 R N 2.746 123.284 120.500 0.064 0.000 2.216 108 R HA 0.301 4.641 4.340 0.001 0.000 0.332 108 R C -1.948 174.391 176.300 0.065 0.000 1.056 108 R CA -2.880 53.257 56.100 0.061 0.000 0.901 108 R CB 0.336 30.664 30.300 0.046 0.000 1.039 108 R HN 0.503 nan 8.270 nan 0.000 0.456 109 P HA -0.139 nan 4.420 nan 0.000 0.216 109 P C 0.392 177.731 177.300 0.065 0.000 1.154 109 P CA 1.284 64.431 63.100 0.077 0.000 0.865 109 P CB 0.378 32.125 31.700 0.078 0.000 0.789 110 N N -1.155 117.575 118.700 0.051 0.000 2.398 110 N HA 0.104 4.844 4.740 0.001 0.000 0.188 110 N C 0.603 176.136 175.510 0.038 0.000 1.122 110 N CA 0.118 53.192 53.050 0.041 0.000 0.866 110 N CB -0.360 38.147 38.487 0.033 0.000 0.970 110 N HN 0.085 nan 8.380 nan 0.000 0.462 111 A N 1.370 124.216 122.820 0.043 0.000 2.425 111 A HA 0.179 4.500 4.320 0.001 0.000 0.242 111 A C 0.314 177.924 177.584 0.042 0.000 1.077 111 A CA -0.489 51.572 52.037 0.040 0.000 0.781 111 A CB 0.125 19.151 19.000 0.043 0.000 1.020 111 A HN 0.319 nan 8.150 nan 0.000 0.494 112 D N 0.412 120.832 120.400 0.034 0.000 2.384 112 D HA 0.115 4.756 4.640 0.001 0.000 0.244 112 D C 0.791 177.116 176.300 0.042 0.000 1.251 112 D CA -0.458 53.561 54.000 0.031 0.000 0.961 112 D CB 0.295 41.109 40.800 0.023 0.000 1.116 112 D HN 0.235 nan 8.370 nan 0.000 0.484 113 I N -0.388 120.203 120.570 0.034 0.000 2.286 113 I HA -0.167 4.004 4.170 0.001 0.000 0.248 113 I C 2.032 178.184 176.117 0.059 0.000 1.115 113 I CA 1.538 62.868 61.300 0.049 0.000 1.392 113 I CB -0.456 37.557 38.000 0.022 0.000 1.065 113 I HN 0.507 nan 8.210 nan 0.000 0.418 114 K N 0.384 120.808 120.400 0.040 0.000 2.057 114 K HA -0.186 4.134 4.320 0.001 0.000 0.207 114 K C 2.073 178.692 176.600 0.031 0.000 1.049 114 K CA 1.764 58.071 56.287 0.033 0.000 0.931 114 K CB -0.255 32.260 32.500 0.024 0.000 0.714 114 K HN 0.483 nan 8.250 nan 0.000 0.440 115 Q N -0.193 119.626 119.800 0.032 0.000 2.079 115 Q HA -0.140 4.201 4.340 0.001 0.000 0.200 115 Q C 2.297 178.313 176.000 0.026 0.000 0.974 115 Q CA 1.629 57.448 55.803 0.027 0.000 0.840 115 Q CB -0.048 28.707 28.738 0.028 0.000 0.898 115 Q HN 0.443 nan 8.270 nan 0.000 0.430 116 Q N -0.148 119.681 119.800 0.048 0.000 2.119 116 Q HA -0.096 4.244 4.340 0.001 0.000 0.201 116 Q C 2.135 178.129 176.000 -0.011 0.000 0.972 116 Q CA 1.336 57.165 55.803 0.044 0.000 0.847 116 Q CB 0.094 28.925 28.738 0.155 0.000 0.903 116 Q HN 0.205 nan 8.270 nan 0.000 0.433 117 S N 0.821 116.535 115.700 0.023 0.000 2.447 117 S HA -0.094 4.377 4.470 0.001 0.000 0.233 117 S C 1.700 176.280 174.600 -0.033 0.000 1.006 117 S CA 0.530 58.724 58.200 -0.011 0.000 0.957 117 S CB -0.081 63.148 63.200 0.048 0.000 0.773 117 S HN 0.235 nan 8.310 nan 0.000 0.507 118 L N 1.834 123.048 121.223 -0.016 0.000 2.072 118 L HA 0.056 4.396 4.340 0.001 0.000 0.205 118 L C 2.114 178.965 176.870 -0.031 0.000 1.079 118 L CA 1.682 56.513 54.840 -0.014 0.000 0.752 118 L CB -1.123 40.935 42.059 -0.001 0.000 0.906 118 L HN 0.105 nan 8.230 nan 0.000 0.436 119 S N -0.168 115.507 115.700 -0.041 0.000 2.383 119 S HA -0.146 4.324 4.470 0.001 0.000 0.229 119 S C 1.917 176.453 174.600 -0.107 0.000 1.030 119 S CA 1.636 59.803 58.200 -0.055 0.000 1.002 119 S CB -0.506 62.666 63.200 -0.047 0.000 0.829 119 S HN 0.477 nan 8.310 nan 0.000 0.467 120 L N 0.925 122.034 121.223 -0.191 0.000 2.362 120 L HA -0.050 4.290 4.340 0.001 0.000 0.219 120 L C 2.232 179.024 176.870 -0.129 0.000 1.134 120 L CA 0.465 55.108 54.840 -0.328 0.000 0.807 120 L CB -0.523 41.066 42.059 -0.784 0.000 0.927 120 L HN 0.320 nan 8.230 nan 0.000 0.447 121 M N -0.379 119.193 119.600 -0.046 0.000 2.202 121 M HA -0.214 4.267 4.480 0.001 0.000 0.262 121 M C 1.993 178.307 176.300 0.022 0.000 1.063 121 M CA 1.592 56.904 55.300 0.020 0.000 1.097 121 M CB -0.972 31.634 32.600 0.010 0.000 1.382 121 M HN 0.297 nan 8.290 nan 0.000 0.413 122 E N 0.310 120.507 120.200 -0.006 0.000 2.160 122 E HA -0.134 4.216 4.350 0.001 0.000 0.195 122 E C 2.052 178.656 176.600 0.007 0.000 0.991 122 E CA 1.337 57.736 56.400 -0.002 0.000 0.810 122 E CB -0.197 29.495 29.700 -0.014 0.000 0.742 122 E HN 0.550 nan 8.360 nan 0.000 0.466 123 A N 0.723 123.549 122.820 0.010 0.000 2.014 123 A HA -0.078 4.242 4.320 0.001 0.000 0.218 123 A C 2.071 179.710 177.584 0.092 0.000 1.163 123 A CA 0.809 52.875 52.037 0.049 0.000 0.652 123 A CB -0.279 18.773 19.000 0.088 0.000 0.808 123 A HN 0.129 nan 8.150 nan 0.000 0.449 124 L N -1.289 120.001 121.223 0.113 0.000 2.209 124 L HA -0.010 4.330 4.340 0.001 0.000 0.207 124 L C 2.298 179.197 176.870 0.048 0.000 1.094 124 L CA 0.795 55.691 54.840 0.092 0.000 0.790 124 L CB -0.327 41.804 42.059 0.122 0.000 0.932 124 L HN 0.267 nan 8.230 nan 0.000 0.447 125 K N 0.346 120.770 120.400 0.040 0.000 2.209 125 K HA -0.123 4.197 4.320 0.001 0.000 0.204 125 K C 2.205 178.818 176.600 0.020 0.000 1.048 125 K CA 1.571 57.873 56.287 0.026 0.000 0.940 125 K CB -0.052 32.461 32.500 0.021 0.000 0.729 125 K HN 0.350 nan 8.250 nan 0.000 0.451 126 S N 0.569 116.283 115.700 0.023 0.000 2.522 126 S HA -0.014 4.457 4.470 0.001 0.000 0.227 126 S C 0.224 174.833 174.600 0.014 0.000 0.986 126 S CA 0.138 58.350 58.200 0.021 0.000 0.929 126 S CB -0.214 63.002 63.200 0.027 0.000 0.769 126 S HN 0.196 nan 8.310 nan 0.000 0.529 127 K N 2.058 122.462 120.400 0.007 0.000 3.257 127 K HA -0.138 4.182 4.320 0.001 0.000 0.270 127 K C 0.009 176.595 176.600 -0.022 0.000 0.984 127 K CA 0.515 56.795 56.287 -0.011 0.000 0.739 127 K CB -2.530 29.963 32.500 -0.012 0.000 1.351 127 K HN 0.767 nan 8.250 nan 0.000 0.463 128 S N -0.549 115.141 115.700 -0.018 0.000 2.579 128 S HA 0.069 4.539 4.470 0.001 0.000 0.275 128 S C 0.900 175.443 174.600 -0.095 0.000 1.345 128 S CA -0.430 57.758 58.200 -0.019 0.000 1.031 128 S CB 1.010 64.217 63.200 0.010 0.000 0.892 128 S HN 0.200 nan 8.310 nan 0.000 0.529 129 D N 0.306 120.634 120.400 -0.120 0.000 2.213 129 D HA 0.075 4.715 4.640 0.001 0.000 0.205 129 D C -0.428 175.451 176.300 -0.701 0.000 0.961 129 D CA 1.345 55.123 54.000 -0.371 0.000 0.853 129 D CB 0.007 40.620 40.800 -0.313 0.000 0.967 129 D HN 0.672 nan 8.370 nan 0.000 0.496 130 Y N -0.143 120.119 120.300 -0.063 0.000 2.421 130 Y HA 0.451 5.001 4.550 0.001 0.000 0.339 130 Y C -0.480 175.399 175.900 -0.036 0.000 0.996 130 Y CA -0.792 57.265 58.100 -0.071 0.000 1.046 130 Y CB 2.271 40.708 38.460 -0.038 0.000 1.226 130 Y HN -0.268 nan 8.280 nan 0.000 0.445 131 L N 5.146 126.419 121.223 0.083 0.000 2.319 131 L HA 0.642 4.982 4.340 0.001 0.000 0.281 131 L C -1.347 175.548 176.870 0.042 0.000 1.005 131 L CA -0.505 54.364 54.840 0.048 0.000 0.828 131 L CB 0.634 42.709 42.059 0.027 0.000 1.227 131 L HN 0.651 nan 8.230 nan 0.000 0.415 132 I N 4.998 125.551 120.570 -0.030 0.000 2.331 132 I HA 0.275 4.446 4.170 0.001 0.000 0.292 132 I C -0.928 175.132 176.117 -0.095 0.000 0.998 132 I CA -0.152 61.084 61.300 -0.107 0.000 1.267 132 I CB 1.174 38.996 38.000 -0.296 0.000 1.386 132 I HN 0.467 nan 8.210 nan 0.000 0.476 133 F N 5.386 125.223 119.950 -0.188 0.000 2.539 133 F HA 0.306 4.833 4.527 0.000 0.000 0.328 133 F C 0.848 176.552 175.800 -0.161 0.000 1.148 133 F CA -0.484 57.416 58.000 -0.166 0.000 0.940 133 F CB 1.685 40.673 39.000 -0.021 0.000 1.194 133 F HN 0.501 nan 8.300 nan 0.000 0.438 134 T N 3.348 117.485 114.554 -0.695 0.000 3.054 134 T HA 0.379 4.729 4.350 0.001 0.000 0.255 134 T C 0.535 174.987 174.700 -0.413 0.000 1.035 134 T CA -0.013 61.781 62.100 -0.510 0.000 0.941 134 T CB -0.294 68.022 68.868 -0.920 0.000 1.026 134 T HN 0.371 nan 8.240 nan 0.000 0.533 135 L N 1.302 122.051 121.223 -0.790 0.000 2.454 135 L HA 0.486 4.826 4.340 0.001 0.000 0.256 135 L C 0.348 177.300 176.870 0.137 0.000 1.136 135 L CA -1.038 53.596 54.840 -0.344 0.000 0.804 135 L CB 0.208 41.969 42.059 -0.497 0.000 1.181 135 L HN 0.106 nan 8.230 nan 0.000 0.469 136 D N -0.446 120.117 120.400 0.271 0.000 2.450 136 D HA -0.022 4.618 4.640 0.001 0.000 0.247 136 D C 1.052 177.603 176.300 0.418 0.000 1.162 136 D CA 0.094 54.263 54.000 0.282 0.000 0.879 136 D CB 0.952 41.856 40.800 0.173 0.000 1.163 136 D HN 0.646 nan 8.370 nan 0.000 0.472 137 T N -0.393 114.387 114.554 0.375 0.000 3.113 137 T HA -0.045 4.305 4.350 0.001 0.000 0.256 137 T C 1.575 176.455 174.700 0.299 0.000 1.131 137 T CA 0.543 62.889 62.100 0.411 0.000 1.074 137 T CB 0.084 69.214 68.868 0.436 0.000 0.944 137 T HN 0.315 nan 8.240 nan 0.000 0.516 138 T N 1.624 116.300 114.554 0.203 0.000 2.814 138 T HA 0.109 4.459 4.350 0.001 0.000 0.254 138 T C 1.961 176.717 174.700 0.092 0.000 1.037 138 T CA 0.742 62.923 62.100 0.135 0.000 1.143 138 T CB -0.172 68.749 68.868 0.088 0.000 0.866 138 T HN 0.365 nan 8.240 nan 0.000 0.431 139 R N 0.688 121.208 120.500 0.033 0.000 2.096 139 R HA -0.141 4.199 4.340 0.001 0.000 0.240 139 R C 1.168 177.364 176.300 -0.173 0.000 1.139 139 R CA 1.565 57.591 56.100 -0.123 0.000 0.952 139 R CB -0.182 29.960 30.300 -0.264 0.000 0.854 139 R HN 0.451 nan 8.270 nan 0.000 0.436 140 H N -0.405 118.791 119.070 0.211 0.000 2.550 140 H HA 0.090 4.646 4.556 0.000 0.000 0.304 140 H C 0.994 176.452 175.328 0.216 0.000 1.086 140 H CA -0.126 56.067 56.048 0.241 0.000 1.089 140 H CB 0.660 30.660 29.762 0.397 0.000 1.528 140 H HN 0.114 nan 8.280 nan 0.000 0.539 141 R N 1.926 122.578 120.500 0.254 0.000 2.091 141 R HA -0.132 4.209 4.340 0.001 0.000 0.238 141 R C 2.160 178.579 176.300 0.198 0.000 1.136 141 R CA 1.505 57.754 56.100 0.248 0.000 0.959 141 R CB -0.092 30.332 30.300 0.206 0.000 0.856 141 R HN 0.230 nan 8.270 nan 0.000 0.437 142 K N -1.157 119.347 120.400 0.174 0.000 2.063 142 K HA -0.191 4.129 4.320 0.001 0.000 0.208 142 K C 1.981 178.662 176.600 0.135 0.000 1.048 142 K CA 1.784 58.154 56.287 0.139 0.000 0.928 142 K CB -0.393 32.181 32.500 0.123 0.000 0.713 142 K HN 0.210 nan 8.250 nan 0.000 0.442 143 F N 1.192 121.155 119.950 0.021 0.000 2.075 143 F HA -0.205 4.322 4.527 0.001 0.000 0.297 143 F C 1.906 177.616 175.800 -0.150 0.000 1.113 143 F CA 1.722 59.685 58.000 -0.061 0.000 1.218 143 F CB -0.455 38.490 39.000 -0.092 0.000 0.984 143 F HN -0.056 nan 8.300 nan 0.000 0.472 144 V N -1.610 118.163 119.914 -0.236 0.000 2.427 144 V HA -0.207 3.913 4.120 0.001 0.000 0.248 144 V C 1.939 177.756 176.094 -0.462 0.000 1.051 144 V CA 2.127 64.149 62.300 -0.463 0.000 1.048 144 V CB -1.136 30.510 31.823 -0.296 0.000 0.666 144 V HN 0.440 nan 8.190 nan 0.000 0.456 145 E N -0.027 120.020 120.200 -0.254 0.000 2.204 145 E HA -0.207 4.143 4.350 0.001 0.000 0.194 145 E C 2.092 178.553 176.600 -0.232 0.000 0.989 145 E CA 1.412 57.656 56.400 -0.261 0.000 0.824 145 E CB -0.258 29.426 29.700 -0.026 0.000 0.756 145 E HN 0.887 nan 8.360 nan 0.000 0.477 146 H N 0.447 119.347 119.070 -0.283 0.000 2.326 146 H HA -0.082 4.474 4.556 0.001 0.000 0.301 146 H C 1.981 177.098 175.328 -0.353 0.000 1.081 146 H CA 1.564 57.449 56.048 -0.271 0.000 1.334 146 H CB -0.026 29.590 29.762 -0.243 0.000 1.385 146 H HN -0.086 nan 8.280 nan 0.000 0.504 147 V N 0.661 120.287 119.914 -0.480 0.000 2.332 147 V HA -0.266 3.855 4.120 0.001 0.000 0.248 147 V C 2.625 178.480 176.094 -0.398 0.000 1.055 147 V CA 1.915 63.919 62.300 -0.494 0.000 1.038 147 V CB -0.612 30.850 31.823 -0.602 0.000 0.651 147 V HN 0.415 nan 8.190 nan 0.000 0.450 148 L N -0.331 120.638 121.223 -0.423 0.000 2.056 148 L HA -0.134 4.206 4.340 0.001 0.000 0.207 148 L C 2.149 178.933 176.870 -0.142 0.000 1.078 148 L CA 1.493 56.135 54.840 -0.331 0.000 0.749 148 L CB -0.530 41.189 42.059 -0.567 0.000 0.901 148 L HN 0.338 nan 8.230 nan 0.000 0.433 149 D N -1.414 118.849 120.400 -0.229 0.000 2.327 149 D HA -0.005 4.635 4.640 0.001 0.000 0.205 149 D C 1.391 177.548 176.300 -0.239 0.000 0.989 149 D CA 0.684 54.576 54.000 -0.180 0.000 0.873 149 D CB 0.512 41.217 40.800 -0.157 0.000 0.955 149 D HN 0.126 nan 8.370 nan 0.000 0.515 150 S N -0.933 114.540 115.700 -0.378 0.000 2.993 150 S HA 0.124 4.594 4.470 0.001 0.000 0.257 150 S C 0.413 174.774 174.600 -0.398 0.000 0.997 150 S CA -0.435 57.502 58.200 -0.439 0.000 1.191 150 S CB 1.249 64.023 63.200 -0.710 0.000 1.143 150 S HN 0.297 nan 8.310 nan 0.000 0.655 151 T N -0.646 113.718 114.554 -0.317 0.000 2.838 151 T HA 0.556 4.907 4.350 0.001 0.000 0.292 151 T C -0.354 174.242 174.700 -0.173 0.000 1.113 151 T CA -0.638 61.330 62.100 -0.221 0.000 1.008 151 T CB 1.614 70.352 68.868 -0.216 0.000 1.259 151 T HN -0.124 nan 8.240 nan 0.000 0.520 152 N N -0.049 118.562 118.700 -0.148 0.000 2.273 152 N HA 0.231 4.971 4.740 0.001 0.000 0.231 152 N C -0.195 175.210 175.510 -0.176 0.000 1.134 152 N CA -0.192 52.771 53.050 -0.145 0.000 0.856 152 N CB 0.426 38.839 38.487 -0.124 0.000 1.068 152 N HN 0.745 nan 8.380 nan 0.000 0.510 153 T N -0.472 113.972 114.554 -0.183 0.000 2.934 153 T HA 0.343 4.694 4.350 0.001 0.000 0.283 153 T C -0.471 174.091 174.700 -0.231 0.000 1.005 153 T CA -0.510 61.457 62.100 -0.221 0.000 1.041 153 T CB 0.593 69.361 68.868 -0.167 0.000 1.042 153 T HN 0.015 nan 8.240 nan 0.000 0.505 154 K N 3.005 123.222 120.400 -0.305 0.000 2.234 154 K HA 0.419 4.740 4.320 0.001 0.000 0.277 154 K C -0.778 175.789 176.600 -0.054 0.000 1.038 154 K CA -0.752 55.398 56.287 -0.228 0.000 0.888 154 K CB 1.203 33.399 32.500 -0.506 0.000 1.091 154 K HN 0.323 nan 8.250 nan 0.000 0.467 155 L N 5.314 126.516 121.223 -0.036 0.000 2.290 155 L HA 0.375 4.715 4.340 0.001 0.000 0.284 155 L C -0.902 175.999 176.870 0.052 0.000 1.078 155 L CA 0.049 54.860 54.840 -0.049 0.000 0.815 155 L CB 0.432 42.367 42.059 -0.207 0.000 1.162 155 L HN 0.529 nan 8.230 nan 0.000 0.435 156 I N 6.474 127.087 120.570 0.072 0.000 2.389 156 I HA 0.323 4.494 4.170 0.001 0.000 0.288 156 I C -0.756 175.373 176.117 0.020 0.000 0.999 156 I CA -0.512 60.822 61.300 0.057 0.000 1.129 156 I CB 1.406 39.456 38.000 0.083 0.000 1.288 156 I HN 0.469 nan 8.210 nan 0.000 0.444 157 L N 6.705 127.919 121.223 -0.016 0.000 2.295 157 L HA 0.475 4.815 4.340 0.001 0.000 0.285 157 L C -0.106 176.841 176.870 0.127 0.000 1.035 157 L CA -0.538 54.350 54.840 0.079 0.000 0.806 157 L CB 1.229 43.315 42.059 0.045 0.000 1.214 157 L HN 0.560 nan 8.230 nan 0.000 0.426 158 Q N 1.539 121.431 119.800 0.153 0.000 2.241 158 Q HA 0.261 4.602 4.340 0.001 0.000 0.262 158 Q C 0.037 176.227 176.000 0.316 0.000 1.014 158 Q CA -0.827 55.120 55.803 0.241 0.000 0.885 158 Q CB 1.361 30.273 28.738 0.290 0.000 1.311 158 Q HN 0.583 nan 8.270 nan 0.000 0.461 159 N N 0.422 119.352 118.700 0.383 0.000 2.747 159 N HA -0.203 4.537 4.740 0.001 0.000 0.249 159 N C -1.493 174.165 175.510 0.247 0.000 1.107 159 N CA 0.736 53.988 53.050 0.336 0.000 0.707 159 N CB -0.891 37.844 38.487 0.413 0.000 1.054 159 N HN 0.647 nan 8.380 nan 0.000 0.555 160 I N -0.776 119.936 120.570 0.238 0.000 2.710 160 I HA 0.354 4.525 4.170 0.001 0.000 0.290 160 I C 0.264 176.514 176.117 0.223 0.000 1.318 160 I CA -0.030 61.410 61.300 0.235 0.000 1.045 160 I CB 1.529 39.720 38.000 0.317 0.000 1.307 160 I HN 0.174 nan 8.210 nan 0.000 0.424 161 T N 0.305 114.928 114.554 0.114 0.000 3.231 161 T HA 0.186 4.536 4.350 0.001 0.000 0.292 161 T C 0.184 174.911 174.700 0.045 0.000 1.001 161 T CA 0.271 62.399 62.100 0.046 0.000 0.920 161 T CB -0.373 68.430 68.868 -0.108 0.000 1.140 161 T HN 0.635 nan 8.240 nan 0.000 0.525 162 T N 0.453 115.009 114.554 0.003 0.000 3.060 162 T HA 0.548 4.898 4.350 0.001 0.000 0.367 162 T C -3.247 171.412 174.700 -0.069 0.000 1.229 162 T CA -2.182 59.951 62.100 0.056 0.000 1.104 162 T CB 1.019 69.995 68.868 0.180 0.000 1.083 162 T HN -0.127 nan 8.240 nan 0.000 0.524 163 P HA 0.079 nan 4.420 nan 0.000 0.265 163 P C -0.057 177.296 177.300 0.087 0.000 1.187 163 P CA -0.335 62.426 63.100 -0.565 0.000 0.766 163 P CB 0.466 31.725 31.700 -0.734 0.000 0.820 164 V N 5.429 125.373 119.914 0.050 0.000 2.470 164 V HA 0.082 4.202 4.120 0.001 0.000 0.276 164 V C 1.866 177.867 176.094 -0.155 0.000 1.040 164 V CA 0.253 62.343 62.300 -0.350 0.000 1.008 164 V CB 0.396 31.535 31.823 -1.139 0.000 0.990 164 V HN 0.540 nan 8.190 nan 0.000 0.477 165 R N 2.454 122.817 120.500 -0.228 0.000 2.115 165 R HA -0.111 4.229 4.340 0.001 0.000 0.230 165 R C 1.915 178.202 176.300 -0.022 0.000 1.111 165 R CA 1.201 57.267 56.100 -0.057 0.000 0.976 165 R CB 0.050 30.180 30.300 -0.284 0.000 0.870 165 R HN 0.739 nan 8.270 nan 0.000 0.445 166 E N -0.539 119.538 120.200 -0.205 0.000 2.209 166 E HA -0.186 4.165 4.350 0.001 0.000 0.196 166 E C 0.477 177.201 176.600 0.206 0.000 0.993 166 E CA 0.751 57.105 56.400 -0.077 0.000 0.819 166 E CB 0.104 29.686 29.700 -0.196 0.000 0.745 166 E HN 0.413 nan 8.360 nan 0.000 0.477 167 W N 0.791 122.149 121.300 0.096 0.000 3.305 167 W HA 0.135 4.796 4.660 0.000 0.000 0.392 167 W C 0.669 177.281 176.519 0.156 0.000 1.121 167 W CA -0.831 56.580 57.345 0.109 0.000 1.909 167 W CB -0.273 29.241 29.460 0.090 0.000 1.065 167 W HN 0.001 nan 8.180 nan 0.000 0.714 168 D N 0.606 121.231 120.400 0.374 0.000 2.182 168 D HA -0.169 4.471 4.640 0.001 0.000 0.201 168 D C 1.782 178.234 176.300 0.253 0.000 0.986 168 D CA 1.505 55.713 54.000 0.347 0.000 0.847 168 D CB 0.164 41.189 40.800 0.374 0.000 0.942 168 D HN 0.225 nan 8.370 nan 0.000 0.467 169 K N -1.010 119.531 120.400 0.236 0.000 2.228 169 K HA -0.037 4.283 4.320 0.001 0.000 0.202 169 K C 0.828 177.563 176.600 0.225 0.000 1.051 169 K CA 0.575 56.974 56.287 0.187 0.000 0.960 169 K CB 0.309 32.901 32.500 0.154 0.000 0.743 169 K HN 0.281 nan 8.250 nan 0.000 0.458 170 H N 0.801 119.940 119.070 0.114 0.000 3.059 170 H HA 0.109 4.665 4.556 0.000 0.000 0.302 170 H C -0.924 174.457 175.328 0.088 0.000 1.264 170 H CA -0.485 55.599 56.048 0.060 0.000 1.615 170 H CB 0.687 30.442 29.762 -0.011 0.000 1.795 170 H HN -0.059 nan 8.280 nan 0.000 0.556 171 Q N 3.166 122.973 119.800 0.011 0.000 2.312 171 Q HA 0.276 4.616 4.340 0.001 0.000 0.236 171 Q C -2.174 173.709 176.000 -0.196 0.000 0.965 171 Q CA -1.754 54.082 55.803 0.056 0.000 0.894 171 Q CB 1.214 30.090 28.738 0.230 0.000 1.225 171 Q HN 0.541 nan 8.270 nan 0.000 0.478 172 P HA -0.086 nan 4.420 nan 0.000 0.269 172 P C 0.429 177.705 177.300 -0.039 0.000 1.211 172 P CA 0.011 62.963 63.100 -0.247 0.000 0.781 172 P CB 0.291 31.738 31.700 -0.421 0.000 0.877 173 F N 2.030 121.912 119.950 -0.113 0.000 2.126 173 F HA -0.003 4.524 4.527 0.001 0.000 0.299 173 F C 0.553 176.375 175.800 0.037 0.000 1.096 173 F CA 1.556 59.557 58.000 0.003 0.000 1.255 173 F CB -0.113 38.920 39.000 0.055 0.000 0.997 173 F HN 0.170 nan 8.300 nan 0.000 0.479 174 L N -0.913 120.228 121.223 -0.136 0.000 2.549 174 L HA 0.356 4.696 4.340 0.001 0.000 0.259 174 L C -2.191 174.644 176.870 -0.059 0.000 0.934 174 L CA -0.733 54.010 54.840 -0.161 0.000 0.865 174 L CB 1.298 43.184 42.059 -0.287 0.000 1.352 174 L HN -0.074 nan 8.230 nan 0.000 0.410 175 Y N 4.067 124.370 120.300 0.005 0.000 2.335 175 Y HA 0.734 5.284 4.550 0.001 0.000 0.338 175 Y C 0.045 175.985 175.900 0.068 0.000 0.977 175 Y CA -0.557 57.578 58.100 0.059 0.000 1.114 175 Y CB 2.014 40.506 38.460 0.052 0.000 1.182 175 Y HN 0.483 nan 8.280 nan 0.000 0.463 176 V N 0.422 120.466 119.914 0.217 0.000 2.962 176 V HA 1.124 5.244 4.120 0.001 0.000 0.313 176 V C -0.290 175.866 176.094 0.103 0.000 1.099 176 V CA -0.332 62.063 62.300 0.158 0.000 0.971 176 V CB 1.645 33.557 31.823 0.147 0.000 1.028 176 V HN 0.979 nan 8.190 nan 0.000 0.430 177 G N 1.342 110.097 108.800 -0.074 0.000 2.325 177 G HA2 0.495 4.455 3.960 0.001 0.000 0.295 177 G HA3 0.495 4.455 3.960 0.001 0.000 0.295 177 G C -2.128 172.485 174.900 -0.478 0.000 1.274 177 G CA -0.702 44.340 45.100 -0.097 0.000 0.857 177 G HN 0.793 nan 8.290 nan 0.000 0.499 178 F N 1.314 121.189 119.950 -0.126 0.000 2.382 178 F HA 0.411 4.938 4.527 0.000 0.000 0.361 178 F C 0.163 175.947 175.800 -0.026 0.000 1.109 178 F CA -0.584 57.290 58.000 -0.209 0.000 1.031 178 F CB 1.833 40.672 39.000 -0.268 0.000 1.234 178 F HN 0.432 nan 8.300 nan 0.000 0.445 179 D N 2.627 123.061 120.400 0.057 0.000 2.450 179 D HA -0.033 4.607 4.640 0.001 0.000 0.247 179 D C 1.402 177.852 176.300 0.249 0.000 1.162 179 D CA 0.426 54.431 54.000 0.009 0.000 0.879 179 D CB 0.618 41.291 40.800 -0.211 0.000 1.163 179 D HN 0.450 nan 8.370 nan 0.000 0.472 180 H N 3.289 122.520 119.070 0.268 0.000 2.353 180 H HA -0.130 4.426 4.556 0.000 0.000 0.300 180 H C 1.852 177.332 175.328 0.254 0.000 1.090 180 H CA 1.487 57.666 56.048 0.218 0.000 1.327 180 H CB -0.268 29.444 29.762 -0.083 0.000 1.383 180 H HN 0.577 nan 8.280 nan 0.000 0.508 181 A N 1.437 124.424 122.820 0.278 0.000 1.898 181 A HA -0.139 4.181 4.320 0.001 0.000 0.216 181 A C 2.348 180.044 177.584 0.187 0.000 1.181 181 A CA 1.219 53.385 52.037 0.215 0.000 0.620 181 A CB -0.121 18.983 19.000 0.174 0.000 0.819 181 A HN 0.259 nan 8.150 nan 0.000 0.442 182 E N -0.282 120.018 120.200 0.167 0.000 2.038 182 E HA -0.174 4.177 4.350 0.001 0.000 0.195 182 E C 2.219 178.744 176.600 -0.125 0.000 1.000 182 E CA 1.369 57.829 56.400 0.099 0.000 0.803 182 E CB -0.833 28.976 29.700 0.181 0.000 0.750 182 E HN 0.562 nan 8.360 nan 0.000 0.448 183 G N 0.679 109.226 108.800 -0.422 0.000 2.440 183 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 183 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 183 G C 1.846 176.547 174.900 -0.333 0.000 1.154 183 G CA 1.162 45.639 45.100 -1.038 0.000 0.767 183 G HN 0.226 nan 8.290 nan 0.000 0.552 184 S N 0.042 115.874 115.700 0.220 0.000 2.402 184 S HA -0.019 4.452 4.470 0.001 0.000 0.229 184 S C 2.334 177.076 174.600 0.237 0.000 1.021 184 S CA 0.633 59.085 58.200 0.420 0.000 0.974 184 S CB -0.135 63.394 63.200 0.548 0.000 0.800 184 S HN 0.349 nan 8.310 nan 0.000 0.484 185 R N 1.075 121.643 120.500 0.114 0.000 2.092 185 R HA -0.012 4.328 4.340 0.001 0.000 0.231 185 R C 2.207 178.515 176.300 0.014 0.000 1.119 185 R CA 1.038 57.167 56.100 0.048 0.000 0.970 185 R CB -0.214 30.114 30.300 0.047 0.000 0.864 185 R HN 0.533 nan 8.270 nan 0.000 0.440 186 E N 0.636 120.819 120.200 -0.028 0.000 2.077 186 E HA -0.173 4.177 4.350 0.001 0.000 0.193 186 E C 2.099 178.699 176.600 -0.000 0.000 0.989 186 E CA 0.940 57.311 56.400 -0.049 0.000 0.800 186 E CB -0.056 29.569 29.700 -0.125 0.000 0.746 186 E HN 0.285 nan 8.360 nan 0.000 0.452 187 L N 0.548 121.809 121.223 0.064 0.000 2.027 187 L HA -0.168 4.173 4.340 0.001 0.000 0.206 187 L C 2.613 179.749 176.870 0.443 0.000 1.074 187 L CA 1.001 56.003 54.840 0.270 0.000 0.745 187 L CB -0.445 41.870 42.059 0.428 0.000 0.898 187 L HN 0.127 nan 8.230 nan 0.000 0.433 188 A N -0.611 122.375 122.820 0.277 0.000 1.940 188 A HA -0.222 4.098 4.320 0.001 0.000 0.219 188 A C 2.347 179.890 177.584 -0.069 0.000 1.176 188 A CA 2.406 54.368 52.037 -0.125 0.000 0.631 188 A CB -0.914 17.809 19.000 -0.461 0.000 0.814 188 A HN 0.396 nan 8.150 nan 0.000 0.446 189 T N -0.167 114.371 114.554 -0.027 0.000 2.746 189 T HA -0.102 4.248 4.350 0.001 0.000 0.267 189 T C 1.847 176.546 174.700 -0.003 0.000 1.039 189 T CA 1.499 63.576 62.100 -0.038 0.000 1.142 189 T CB -0.197 68.651 68.868 -0.032 0.000 0.866 189 T HN 0.483 nan 8.240 nan 0.000 0.444 190 E N 0.601 120.809 120.200 0.014 0.000 2.072 190 E HA -0.001 4.350 4.350 0.001 0.000 0.191 190 E C 1.953 178.531 176.600 -0.036 0.000 0.985 190 E CA 0.909 57.279 56.400 -0.051 0.000 0.801 190 E CB -0.500 29.116 29.700 -0.141 0.000 0.750 190 E HN 0.533 nan 8.360 nan 0.000 0.452 191 F N 0.984 120.961 119.950 0.045 0.000 2.171 191 F HA -0.083 4.444 4.527 0.001 0.000 0.300 191 F C 2.458 178.448 175.800 0.317 0.000 1.090 191 F CA 1.305 59.387 58.000 0.136 0.000 1.293 191 F CB -0.522 38.488 39.000 0.017 0.000 1.013 191 F HN 0.123 nan 8.300 nan 0.000 0.486 192 G N -0.484 108.475 108.800 0.264 0.000 2.432 192 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 192 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 192 G C 1.714 176.698 174.900 0.139 0.000 1.135 192 G CA 0.561 45.710 45.100 0.081 0.000 0.767 192 G HN 0.245 nan 8.290 nan 0.000 0.550 193 K N -0.856 119.604 120.400 0.100 0.000 2.103 193 K HA 0.066 4.386 4.320 0.001 0.000 0.204 193 K C 2.065 178.710 176.600 0.075 0.000 1.052 193 K CA 0.711 57.034 56.287 0.060 0.000 0.945 193 K CB -0.176 32.338 32.500 0.024 0.000 0.722 193 K HN 0.348 nan 8.250 nan 0.000 0.443 194 F N 0.368 120.265 119.950 -0.089 0.000 2.270 194 F HA 0.117 4.644 4.527 0.001 0.000 0.295 194 F C 0.247 175.860 175.800 -0.311 0.000 1.087 194 F CA 0.531 58.358 58.000 -0.287 0.000 1.365 194 F CB 0.335 39.008 39.000 -0.544 0.000 1.056 194 F HN -0.236 nan 8.300 nan 0.000 0.506 195 F N 1.918 121.978 119.950 0.185 0.000 2.450 195 F HA 0.405 4.933 4.527 0.001 0.000 0.332 195 F C -1.802 174.107 175.800 0.181 0.000 1.093 195 F CA -2.583 55.485 58.000 0.113 0.000 1.003 195 F CB 0.496 39.592 39.000 0.160 0.000 1.151 195 F HN -0.220 nan 8.300 nan 0.000 0.474 196 P HA 0.069 nan 4.420 nan 0.000 0.274 196 P C -0.915 176.587 177.300 0.336 0.000 1.256 196 P CA -0.609 62.627 63.100 0.227 0.000 0.795 196 P CB 0.610 32.387 31.700 0.129 0.000 1.038 197 K N 0.533 121.074 120.400 0.234 0.000 2.469 197 K HA -0.038 4.282 4.320 0.001 0.000 0.274 197 K C 0.870 177.594 176.600 0.206 0.000 0.983 197 K CA 0.412 56.789 56.287 0.152 0.000 0.974 197 K CB -0.647 31.812 32.500 -0.070 0.000 0.913 197 K HN 0.666 nan 8.250 nan 0.000 0.493 198 H N -1.948 117.331 119.070 0.347 0.000 3.080 198 H HA -0.140 4.417 4.556 0.001 0.000 0.254 198 H C -0.372 175.109 175.328 0.254 0.000 1.179 198 H CA 0.958 57.177 56.048 0.286 0.000 1.144 198 H CB -2.111 27.768 29.762 0.196 0.000 1.261 198 H HN 0.498 nan 8.280 nan 0.000 0.333 199 T N 1.856 116.515 114.554 0.175 0.000 2.928 199 T HA 0.111 4.461 4.350 0.001 0.000 0.305 199 T C 0.521 175.255 174.700 0.056 0.000 1.035 199 T CA 0.079 62.114 62.100 -0.107 0.000 1.145 199 T CB 0.356 68.850 68.868 -0.623 0.000 0.963 199 T HN 0.068 nan 8.240 nan 0.000 0.545 200 Y N 3.648 123.840 120.300 -0.180 0.000 2.316 200 Y HA 0.448 4.998 4.550 0.001 0.000 0.331 200 Y C 0.239 175.948 175.900 -0.319 0.000 1.083 200 Y CA -1.676 56.328 58.100 -0.160 0.000 1.206 200 Y CB 0.213 38.599 38.460 -0.123 0.000 1.195 200 Y HN 0.639 nan 8.280 nan 0.000 0.497 201 Y N -1.387 118.635 120.300 -0.463 0.000 2.625 201 Y HA 0.830 5.380 4.550 0.001 0.000 0.338 201 Y C -1.098 174.515 175.900 -0.478 0.000 1.123 201 Y CA -1.105 56.519 58.100 -0.792 0.000 1.046 201 Y CB 1.310 38.757 38.460 -1.688 0.000 1.299 201 Y HN 0.340 nan 8.280 nan 0.000 0.464 202 S N 0.839 116.257 115.700 -0.470 0.000 2.600 202 S HA 0.778 5.248 4.470 0.001 0.000 0.300 202 S C -1.422 173.042 174.600 -0.226 0.000 1.087 202 S CA -0.807 57.154 58.200 -0.399 0.000 0.965 202 S CB 2.045 65.103 63.200 -0.237 0.000 1.089 202 S HN 0.574 nan 8.310 nan 0.000 0.496 203 V N 2.511 122.278 119.914 -0.245 0.000 2.540 203 V HA 0.460 4.580 4.120 0.001 0.000 0.302 203 V C -0.938 175.007 176.094 -0.250 0.000 1.035 203 V CA -0.607 61.565 62.300 -0.214 0.000 0.873 203 V CB 1.484 33.095 31.823 -0.354 0.000 0.992 203 V HN 0.686 nan 8.190 nan 0.000 0.428 204 L N 5.674 126.786 121.223 -0.185 0.000 2.283 204 L HA 0.495 4.835 4.340 0.001 0.000 0.281 204 L C -0.384 176.426 176.870 -0.099 0.000 1.033 204 L CA -0.382 54.387 54.840 -0.118 0.000 0.848 204 L CB 0.354 42.368 42.059 -0.075 0.000 1.226 204 L HN 0.558 nan 8.230 nan 0.000 0.429 205 Y N 1.595 121.868 120.300 -0.044 0.000 2.279 205 Y HA 0.011 4.562 4.550 0.001 0.000 0.350 205 Y C 0.796 176.773 175.900 0.129 0.000 1.288 205 Y CA -0.090 58.009 58.100 -0.002 0.000 1.547 205 Y CB 0.593 38.946 38.460 -0.179 0.000 1.381 205 Y HN 0.367 nan 8.280 nan 0.000 0.630 206 F N 0.448 120.525 119.950 0.211 0.000 2.110 206 F HA 0.116 4.644 4.527 0.000 0.000 0.267 206 F C 0.770 176.689 175.800 0.199 0.000 1.141 206 F CA -0.474 57.596 58.000 0.116 0.000 1.197 206 F CB -0.052 38.960 39.000 0.019 0.000 1.674 206 F HN 0.502 nan 8.300 nan 0.000 0.512 207 S N 0.183 115.756 115.700 -0.211 0.000 2.580 207 S HA 0.065 4.535 4.470 0.001 0.000 0.266 207 S C -0.201 174.441 174.600 0.071 0.000 1.354 207 S CA -0.815 57.339 58.200 -0.077 0.000 1.008 207 S CB 0.185 63.252 63.200 -0.222 0.000 0.898 207 S HN 0.564 nan 8.310 nan 0.000 0.555 208 E N 0.566 120.660 120.200 -0.176 0.000 2.465 208 E HA 0.414 4.764 4.350 0.001 0.000 0.260 208 E C 0.662 177.171 176.600 -0.151 0.000 0.980 208 E CA 0.948 57.075 56.400 -0.455 0.000 0.927 208 E CB 0.095 29.392 29.700 -0.672 0.000 0.934 208 E HN 0.898 nan 8.360 nan 0.000 0.459 209 G N 2.126 110.869 108.800 -0.095 0.000 2.302 209 G HA2 -0.238 3.722 3.960 0.001 0.000 0.264 209 G HA3 -0.238 3.722 3.960 0.001 0.000 0.264 209 G C -0.334 174.598 174.900 0.055 0.000 1.335 209 G CA -0.182 44.923 45.100 0.009 0.000 0.982 209 G HN 0.545 nan 8.290 nan 0.000 0.473 210 Y N 0.854 121.126 120.300 -0.046 0.000 2.145 210 Y HA -0.038 4.513 4.550 0.001 0.000 0.286 210 Y C 2.915 178.729 175.900 -0.143 0.000 1.145 210 Y CA 2.505 60.552 58.100 -0.088 0.000 1.148 210 Y CB -0.079 38.315 38.460 -0.111 0.000 0.981 210 Y HN 0.334 nan 8.280 nan 0.000 0.507 211 I N -0.623 119.821 120.570 -0.210 0.000 2.226 211 I HA -0.303 3.867 4.170 0.001 0.000 0.245 211 I C 2.418 178.339 176.117 -0.325 0.000 1.100 211 I CA 1.678 62.674 61.300 -0.507 0.000 1.374 211 I CB -1.511 36.062 38.000 -0.711 0.000 1.057 211 I HN 0.211 nan 8.210 nan 0.000 0.413 212 S N 0.736 116.410 115.700 -0.043 0.000 2.368 212 S HA -0.173 4.297 4.470 0.001 0.000 0.225 212 S C 1.561 176.195 174.600 0.055 0.000 1.030 212 S CA 1.338 59.614 58.200 0.128 0.000 0.999 212 S CB -0.234 63.088 63.200 0.204 0.000 0.844 212 S HN 0.444 nan 8.310 nan 0.000 0.459 213 D N 1.002 121.355 120.400 -0.079 0.000 2.084 213 D HA -0.059 4.582 4.640 0.001 0.000 0.194 213 D C 1.937 178.174 176.300 -0.106 0.000 0.990 213 D CA 1.033 54.983 54.000 -0.083 0.000 0.826 213 D CB -0.397 40.327 40.800 -0.127 0.000 0.971 213 D HN 0.262 nan 8.370 nan 0.000 0.453 214 V N 0.432 120.171 119.914 -0.291 0.000 3.052 214 V HA 0.020 4.141 4.120 0.001 0.000 0.254 214 V C 2.256 178.311 176.094 -0.065 0.000 1.100 214 V CA 0.838 63.003 62.300 -0.226 0.000 1.112 214 V CB -0.094 31.474 31.823 -0.424 0.000 0.738 214 V HN 0.069 nan 8.190 nan 0.000 0.469 215 R N 0.066 120.501 120.500 -0.108 0.000 2.128 215 R HA 0.132 4.473 4.340 0.001 0.000 0.211 215 R C 2.341 178.825 176.300 0.308 0.000 1.067 215 R CA 1.037 57.164 56.100 0.045 0.000 1.010 215 R CB -0.331 29.775 30.300 -0.323 0.000 0.922 215 R HN 0.520 nan 8.270 nan 0.000 0.457 216 G N 0.841 109.815 108.800 0.290 0.000 2.471 216 G HA2 -0.157 3.804 3.960 0.001 0.000 0.211 216 G HA3 -0.157 3.804 3.960 0.001 0.000 0.211 216 G C 0.868 175.981 174.900 0.356 0.000 1.194 216 G CA 0.344 45.694 45.100 0.416 0.000 0.816 216 G HN 0.102 nan 8.290 nan 0.000 0.545 217 D N 0.357 120.953 120.400 0.328 0.000 2.269 217 D HA -0.022 4.618 4.640 0.001 0.000 0.208 217 D C 2.569 178.982 176.300 0.188 0.000 0.963 217 D CA 0.866 55.017 54.000 0.251 0.000 0.864 217 D CB -0.153 40.756 40.800 0.181 0.000 0.936 217 D HN 0.175 nan 8.370 nan 0.000 0.505 218 T N 0.490 115.143 114.554 0.165 0.000 2.746 218 T HA -0.137 4.213 4.350 0.001 0.000 0.267 218 T C 1.681 176.473 174.700 0.153 0.000 1.039 218 T CA 0.594 62.784 62.100 0.150 0.000 1.142 218 T CB -0.355 68.599 68.868 0.143 0.000 0.866 218 T HN 0.155 nan 8.240 nan 0.000 0.444 219 F N 1.406 121.343 119.950 -0.023 0.000 2.102 219 F HA -0.018 4.509 4.527 0.001 0.000 0.298 219 F C 1.974 177.692 175.800 -0.137 0.000 1.105 219 F CA 1.095 58.970 58.000 -0.208 0.000 1.239 219 F CB -0.331 38.247 39.000 -0.703 0.000 0.991 219 F HN 0.066 nan 8.300 nan 0.000 0.474 220 I N -0.258 120.432 120.570 0.200 0.000 2.163 220 I HA -0.371 3.799 4.170 0.001 0.000 0.243 220 I C 2.667 178.828 176.117 0.073 0.000 1.085 220 I CA 1.815 63.242 61.300 0.212 0.000 1.347 220 I CB -0.924 37.236 38.000 0.267 0.000 1.044 220 I HN 0.310 nan 8.210 nan 0.000 0.408 221 H N 1.023 120.094 119.070 0.002 0.000 2.319 221 H HA -0.261 4.295 4.556 0.001 0.000 0.299 221 H C 2.271 177.538 175.328 -0.101 0.000 1.092 221 H CA 2.374 58.407 56.048 -0.025 0.000 1.302 221 H CB 0.056 29.818 29.762 -0.000 0.000 1.373 221 H HN 0.429 nan 8.280 nan 0.000 0.497 222 Q N 0.747 120.435 119.800 -0.187 0.000 2.046 222 Q HA -0.109 4.231 4.340 0.001 0.000 0.200 222 Q C 2.589 178.334 176.000 -0.424 0.000 0.975 222 Q CA 2.280 57.901 55.803 -0.303 0.000 0.836 222 Q CB -0.026 28.570 28.738 -0.237 0.000 0.896 222 Q HN 0.427 nan 8.270 nan 0.000 0.428 223 V N -1.468 118.114 119.914 -0.553 0.000 2.515 223 V HA -0.168 3.952 4.120 0.001 0.000 0.250 223 V C 1.567 177.356 176.094 -0.508 0.000 1.058 223 V CA 2.065 63.943 62.300 -0.703 0.000 1.064 223 V CB -0.959 30.348 31.823 -0.861 0.000 0.675 223 V HN 0.355 nan 8.190 nan 0.000 0.461 224 N N 0.578 119.122 118.700 -0.262 0.000 2.142 224 N HA -0.156 4.584 4.740 0.001 0.000 0.186 224 N C 2.139 177.530 175.510 -0.199 0.000 1.023 224 N CA 1.439 54.413 53.050 -0.126 0.000 0.852 224 N CB -0.177 38.292 38.487 -0.030 0.000 0.998 224 N HN 0.511 nan 8.380 nan 0.000 0.424 225 R N 1.050 121.376 120.500 -0.290 0.000 2.062 225 R HA -0.077 4.263 4.340 0.001 0.000 0.229 225 R C 0.787 176.946 176.300 -0.235 0.000 1.128 225 R CA 1.479 57.414 56.100 -0.276 0.000 0.960 225 R CB 0.155 30.221 30.300 -0.391 0.000 0.855 225 R HN 0.120 nan 8.270 nan 0.000 0.432 226 D N -0.459 119.771 120.400 -0.283 0.000 2.271 226 D HA -0.017 4.623 4.640 0.001 0.000 0.206 226 D C 0.498 176.630 176.300 -0.279 0.000 0.967 226 D CA 0.982 54.831 54.000 -0.251 0.000 0.867 226 D CB 0.120 40.768 40.800 -0.254 0.000 0.960 226 D HN 0.355 nan 8.370 nan 0.000 0.509 227 N N -0.156 118.300 118.700 -0.407 0.000 2.159 227 N HA 0.067 4.807 4.740 0.001 0.000 0.217 227 N C -0.414 174.917 175.510 -0.299 0.000 1.223 227 N CA -0.239 52.540 53.050 -0.450 0.000 0.896 227 N CB 0.486 38.389 38.487 -0.973 0.000 1.064 227 N HN -0.153 nan 8.380 nan 0.000 0.518 228 N N 0.599 119.156 118.700 -0.238 0.000 2.714 228 N HA -0.202 4.538 4.740 0.001 0.000 0.250 228 N C -0.942 174.641 175.510 0.122 0.000 1.117 228 N CA 0.682 53.658 53.050 -0.124 0.000 0.719 228 N CB -1.535 36.743 38.487 -0.349 0.000 1.081 228 N HN 0.397 nan 8.380 nan 0.000 0.557 229 F N 1.107 121.056 119.950 -0.002 0.000 2.545 229 F HA 0.033 4.560 4.527 0.000 0.000 0.348 229 F C 1.270 177.208 175.800 0.229 0.000 1.163 229 F CA -0.119 57.962 58.000 0.136 0.000 1.331 229 F CB 0.528 39.561 39.000 0.054 0.000 1.138 229 F HN -0.130 nan 8.300 nan 0.000 0.602 230 E N 2.715 123.168 120.200 0.422 0.000 2.114 230 E HA 0.199 4.549 4.350 0.001 0.000 0.266 230 E C -1.057 175.461 176.600 -0.138 0.000 0.896 230 E CA -1.018 55.457 56.400 0.125 0.000 0.750 230 E CB 1.944 31.634 29.700 -0.017 0.000 1.121 230 E HN 0.284 nan 8.360 nan 0.000 0.413 231 L N 3.777 124.822 121.223 -0.298 0.000 2.477 231 L HA -0.026 4.314 4.340 0.001 0.000 0.272 231 L C 0.925 177.450 176.870 -0.576 0.000 1.157 231 L CA 0.670 55.053 54.840 -0.763 0.000 0.889 231 L CB 0.544 42.267 42.059 -0.560 0.000 1.158 231 L HN 0.540 nan 8.230 nan 0.000 0.473 232 Q N 2.472 121.887 119.800 -0.642 0.000 2.204 232 Q HA 0.185 4.525 4.340 0.001 0.000 0.198 232 Q C 0.255 175.816 176.000 -0.731 0.000 0.946 232 Q CA 0.976 56.431 55.803 -0.581 0.000 0.859 232 Q CB 0.125 28.590 28.738 -0.454 0.000 0.946 232 Q HN 0.819 nan 8.270 nan 0.000 0.474 233 S N -1.561 113.761 115.700 -0.630 0.000 2.565 233 S HA 0.823 5.294 4.470 0.001 0.000 0.269 233 S C -1.499 172.901 174.600 -0.333 0.000 1.153 233 S CA -0.462 57.430 58.200 -0.514 0.000 0.835 233 S CB 2.072 64.986 63.200 -0.477 0.000 1.122 233 S HN 0.184 nan 8.310 nan 0.000 0.462 234 A N 0.992 123.640 122.820 -0.288 0.000 2.486 234 A HA 0.820 5.141 4.320 0.001 0.000 0.300 234 A C -2.181 175.263 177.584 -0.234 0.000 1.048 234 A CA -0.677 51.213 52.037 -0.244 0.000 0.696 234 A CB 1.115 19.919 19.000 -0.327 0.000 1.278 234 A HN 0.866 nan 8.150 nan 0.000 0.405 235 Y N 0.096 120.287 120.300 -0.183 0.000 2.386 235 Y HA 0.492 5.043 4.550 0.000 0.000 0.334 235 Y C -0.638 175.267 175.900 0.009 0.000 1.002 235 Y CA -0.571 57.498 58.100 -0.052 0.000 1.068 235 Y CB 1.566 40.002 38.460 -0.040 0.000 1.203 235 Y HN 0.666 nan 8.280 nan 0.000 0.443 236 Y N 1.687 122.172 120.300 0.308 0.000 2.336 236 Y HA 0.359 4.909 4.550 0.001 0.000 0.331 236 Y C 1.120 177.109 175.900 0.149 0.000 1.211 236 Y CA 0.168 58.400 58.100 0.219 0.000 1.346 236 Y CB 1.039 39.539 38.460 0.066 0.000 1.271 236 Y HN 0.636 nan 8.280 nan 0.000 0.538 237 T N -1.698 113.004 114.554 0.246 0.000 2.841 237 T HA 0.434 4.785 4.350 0.001 0.000 0.276 237 T C 0.104 174.802 174.700 -0.003 0.000 1.003 237 T CA -1.165 60.992 62.100 0.096 0.000 0.995 237 T CB 1.512 70.405 68.868 0.043 0.000 1.260 237 T HN 0.560 nan 8.240 nan 0.000 0.581 238 K N 0.273 120.637 120.400 -0.060 0.000 2.437 238 K HA 0.542 4.862 4.320 0.001 0.000 0.205 238 K C 0.868 177.324 176.600 -0.241 0.000 1.026 238 K CA 0.309 56.522 56.287 -0.125 0.000 1.153 238 K CB 0.230 32.691 32.500 -0.065 0.000 0.863 238 K HN 0.849 nan 8.250 nan 0.000 0.502 239 A N 0.988 123.607 122.820 -0.336 0.000 2.887 239 A HA -0.186 4.134 4.320 0.001 0.000 0.257 239 A C 0.541 178.010 177.584 -0.190 0.000 1.372 239 A CA 1.421 53.151 52.037 -0.513 0.000 0.879 239 A CB -2.624 15.694 19.000 -1.136 0.000 1.082 239 A HN 0.457 nan 8.150 nan 0.000 0.703 240 T N -4.060 110.435 114.554 -0.097 0.000 2.942 240 T HA 0.685 5.035 4.350 0.001 0.000 0.289 240 T C 0.707 175.406 174.700 -0.000 0.000 1.044 240 T CA -0.021 62.058 62.100 -0.034 0.000 1.023 240 T CB 1.808 70.657 68.868 -0.031 0.000 1.123 240 T HN 0.379 nan 8.240 nan 0.000 0.512 241 K N -0.056 120.350 120.400 0.010 0.000 2.057 241 K HA -0.210 4.110 4.320 0.001 0.000 0.207 241 K C 2.286 178.910 176.600 0.039 0.000 1.049 241 K CA 1.682 57.982 56.287 0.022 0.000 0.931 241 K CB -0.216 32.286 32.500 0.003 0.000 0.714 241 K HN 0.666 nan 8.250 nan 0.000 0.440 242 Q N 0.745 120.555 119.800 0.017 0.000 2.061 242 Q HA -0.165 4.175 4.340 0.001 0.000 0.204 242 Q C 1.874 177.936 176.000 0.103 0.000 0.984 242 Q CA 2.694 58.521 55.803 0.040 0.000 0.846 242 Q CB -0.265 28.479 28.738 0.010 0.000 0.902 242 Q HN 0.420 nan 8.270 nan 0.000 0.421 243 S N -1.419 114.313 115.700 0.053 0.000 2.406 243 S HA 0.017 4.488 4.470 0.001 0.000 0.228 243 S C 2.051 176.674 174.600 0.039 0.000 1.020 243 S CA 0.686 58.911 58.200 0.043 0.000 0.965 243 S CB -0.825 62.382 63.200 0.012 0.000 0.798 243 S HN 0.510 nan 8.310 nan 0.000 0.488 244 G N 0.447 109.273 108.800 0.044 0.000 2.402 244 G HA2 -0.177 3.784 3.960 0.001 0.000 0.216 244 G HA3 -0.177 3.784 3.960 0.001 0.000 0.216 244 G C 1.259 176.180 174.900 0.036 0.000 1.162 244 G CA 0.821 45.937 45.100 0.028 0.000 0.777 244 G HN 0.590 nan 8.290 nan 0.000 0.539 245 Y N 1.855 122.129 120.300 -0.043 0.000 2.145 245 Y HA -0.140 4.410 4.550 0.001 0.000 0.286 245 Y C 2.415 178.277 175.900 -0.063 0.000 1.145 245 Y CA 2.100 60.172 58.100 -0.046 0.000 1.148 245 Y CB -0.098 38.344 38.460 -0.030 0.000 0.981 245 Y HN 0.171 nan 8.280 nan 0.000 0.507 246 D N 0.347 120.754 120.400 0.012 0.000 2.097 246 D HA -0.189 4.451 4.640 0.001 0.000 0.195 246 D C 2.288 178.467 176.300 -0.202 0.000 0.989 246 D CA 1.624 55.565 54.000 -0.098 0.000 0.827 246 D CB -0.655 40.161 40.800 0.027 0.000 0.966 246 D HN 0.507 nan 8.370 nan 0.000 0.456 247 A N 0.961 123.670 122.820 -0.186 0.000 1.930 247 A HA 0.006 4.326 4.320 0.001 0.000 0.217 247 A C 2.307 179.582 177.584 -0.514 0.000 1.175 247 A CA 2.071 53.892 52.037 -0.360 0.000 0.627 247 A CB -0.656 18.218 19.000 -0.210 0.000 0.815 247 A HN 0.230 nan 8.150 nan 0.000 0.443 248 A N -0.113 122.508 122.820 -0.333 0.000 1.877 248 A HA -0.171 4.149 4.320 0.001 0.000 0.216 248 A C 2.120 179.519 177.584 -0.309 0.000 1.186 248 A CA 1.896 53.758 52.037 -0.291 0.000 0.620 248 A CB -0.440 18.445 19.000 -0.191 0.000 0.822 248 A HN 0.526 nan 8.150 nan 0.000 0.443 249 K N -0.435 119.750 120.400 -0.358 0.000 2.057 249 K HA -0.050 4.270 4.320 0.001 0.000 0.207 249 K C 2.304 178.762 176.600 -0.238 0.000 1.049 249 K CA 1.132 57.231 56.287 -0.312 0.000 0.931 249 K CB -0.303 31.954 32.500 -0.404 0.000 0.714 249 K HN 0.448 nan 8.250 nan 0.000 0.440 250 A N 0.577 123.232 122.820 -0.276 0.000 1.898 250 A HA -0.176 4.144 4.320 0.001 0.000 0.216 250 A C 2.192 179.670 177.584 -0.176 0.000 1.181 250 A CA 1.986 53.906 52.037 -0.195 0.000 0.620 250 A CB -0.719 18.177 19.000 -0.173 0.000 0.819 250 A HN 0.273 nan 8.150 nan 0.000 0.442 251 S N -0.468 114.981 115.700 -0.418 0.000 2.356 251 S HA -0.088 4.383 4.470 0.001 0.000 0.223 251 S C 1.876 176.473 174.600 -0.005 0.000 1.032 251 S CA 1.531 59.616 58.200 -0.192 0.000 1.005 251 S CB -0.434 62.551 63.200 -0.357 0.000 0.867 251 S HN 0.479 nan 8.310 nan 0.000 0.449 252 L N 0.871 122.043 121.223 -0.085 0.000 2.313 252 L HA 0.094 4.434 4.340 0.001 0.000 0.214 252 L C 2.803 179.651 176.870 -0.038 0.000 1.119 252 L CA 0.790 55.604 54.840 -0.044 0.000 0.809 252 L CB -0.542 41.476 42.059 -0.069 0.000 0.933 252 L HN 0.387 nan 8.230 nan 0.000 0.449 253 A N 0.061 122.848 122.820 -0.055 0.000 1.930 253 A HA -0.214 4.106 4.320 0.001 0.000 0.217 253 A C 2.395 179.943 177.584 -0.060 0.000 1.175 253 A CA 1.671 53.678 52.037 -0.051 0.000 0.627 253 A CB -0.228 18.741 19.000 -0.052 0.000 0.815 253 A HN 0.279 nan 8.150 nan 0.000 0.443 254 K N -1.829 118.538 120.400 -0.055 0.000 2.242 254 K HA 0.015 4.335 4.320 0.001 0.000 0.200 254 K C -0.390 175.940 176.600 -0.450 0.000 1.050 254 K CA 0.616 56.787 56.287 -0.193 0.000 0.981 254 K CB 0.154 32.604 32.500 -0.083 0.000 0.795 254 K HN 0.645 nan 8.250 nan 0.000 0.477 255 H N -0.446 118.620 119.070 -0.007 0.000 2.429 255 H HA 0.151 4.707 4.556 0.001 0.000 0.231 255 H C -2.176 173.141 175.328 -0.018 0.000 1.416 255 H CA -1.444 54.596 56.048 -0.014 0.000 1.443 255 H CB 1.322 31.066 29.762 -0.030 0.000 1.591 255 H HN 0.112 nan 8.280 nan 0.000 0.507 256 P HA -0.095 nan 4.420 nan 0.000 0.229 256 P C 0.497 177.824 177.300 0.044 0.000 1.160 256 P CA 0.840 63.957 63.100 0.028 0.000 0.777 256 P CB 0.507 32.209 31.700 0.004 0.000 0.814 257 D N 1.096 121.543 120.400 0.078 0.000 2.896 257 D HA 0.194 4.834 4.640 0.001 0.000 0.240 257 D C -0.160 176.214 176.300 0.123 0.000 1.193 257 D CA -0.553 53.498 54.000 0.085 0.000 0.983 257 D CB -0.623 40.239 40.800 0.103 0.000 1.074 257 D HN -0.095 nan 8.370 nan 0.000 0.496 258 V N -1.236 118.710 119.914 0.054 0.000 2.864 258 V HA 0.545 4.665 4.120 0.001 0.000 0.314 258 V C 0.444 176.521 176.094 -0.028 0.000 1.073 258 V CA -0.716 61.584 62.300 -0.000 0.000 0.956 258 V CB 2.236 34.011 31.823 -0.080 0.000 1.023 258 V HN -0.064 nan 8.190 nan 0.000 0.435 259 D N 1.198 121.535 120.400 -0.105 0.000 2.355 259 D HA 0.244 4.884 4.640 0.001 0.000 0.206 259 D C 0.066 176.403 176.300 0.062 0.000 1.010 259 D CA 1.330 55.303 54.000 -0.045 0.000 0.875 259 D CB 0.741 41.444 40.800 -0.161 0.000 0.966 259 D HN 0.686 nan 8.370 nan 0.000 0.512 260 F N -0.850 119.017 119.950 -0.138 0.000 2.686 260 F HA 0.574 5.101 4.527 0.000 0.000 0.311 260 F C -1.642 174.182 175.800 0.040 0.000 1.128 260 F CA -1.394 56.621 58.000 0.024 0.000 0.946 260 F CB 1.063 40.151 39.000 0.147 0.000 1.336 260 F HN -0.395 nan 8.300 nan 0.000 0.457 261 I N 2.439 123.169 120.570 0.267 0.000 2.433 261 I HA 0.289 4.460 4.170 0.001 0.000 0.292 261 I C -1.543 174.717 176.117 0.240 0.000 1.001 261 I CA -0.999 60.376 61.300 0.125 0.000 1.119 261 I CB 1.949 39.974 38.000 0.041 0.000 1.289 261 I HN 0.711 nan 8.210 nan 0.000 0.438 262 Y N 6.526 126.815 120.300 -0.017 0.000 2.341 262 Y HA 0.693 5.244 4.550 0.001 0.000 0.340 262 Y C -0.124 175.664 175.900 -0.185 0.000 0.997 262 Y CA -0.658 57.285 58.100 -0.261 0.000 1.149 262 Y CB 1.070 39.081 38.460 -0.748 0.000 1.171 262 Y HN 0.603 nan 8.280 nan 0.000 0.494 263 A N 4.295 126.754 122.820 -0.603 0.000 2.324 263 A HA 0.449 4.769 4.320 0.001 0.000 0.330 263 A C 0.025 177.242 177.584 -0.611 0.000 1.165 263 A CA -0.648 51.136 52.037 -0.421 0.000 0.813 263 A CB 0.528 19.421 19.000 -0.179 0.000 1.197 263 A HN 1.021 nan 8.150 nan 0.000 0.484 264 C N 1.116 120.231 119.300 -0.307 0.000 2.696 264 C HA 0.402 4.862 4.460 0.001 0.000 0.264 264 C C 1.217 176.080 174.990 -0.211 0.000 1.288 264 C CA 0.649 59.511 59.018 -0.258 0.000 1.717 264 C CB -1.866 25.838 27.740 -0.061 0.000 1.893 264 C HN 0.935 nan 8.230 nan 0.000 0.577 265 S N -2.338 113.345 115.700 -0.028 0.000 2.588 265 S HA 0.304 4.774 4.470 0.001 0.000 0.269 265 S C 0.206 174.868 174.600 0.104 0.000 1.157 265 S CA -0.144 58.090 58.200 0.055 0.000 0.824 265 S CB 0.910 64.237 63.200 0.212 0.000 1.126 265 S HN 0.040 nan 8.310 nan 0.000 0.464 266 T N 1.411 116.037 114.554 0.120 0.000 2.674 266 T HA -0.088 4.263 4.350 0.001 0.000 0.265 266 T C 0.947 175.695 174.700 0.079 0.000 1.039 266 T CA 2.035 64.195 62.100 0.100 0.000 1.150 266 T CB -0.696 68.228 68.868 0.093 0.000 0.864 266 T HN 0.704 nan 8.240 nan 0.000 0.427 267 D N 0.627 121.079 120.400 0.087 0.000 2.144 267 D HA -0.026 4.614 4.640 0.001 0.000 0.200 267 D C 2.263 178.597 176.300 0.056 0.000 0.978 267 D CA 0.472 54.510 54.000 0.063 0.000 0.833 267 D CB -0.523 40.312 40.800 0.058 0.000 0.961 267 D HN 0.174 nan 8.370 nan 0.000 0.470 268 V N 1.473 121.428 119.914 0.067 0.000 2.295 268 V HA -0.257 3.863 4.120 0.001 0.000 0.246 268 V C 2.541 178.656 176.094 0.035 0.000 1.049 268 V CA 1.888 64.217 62.300 0.048 0.000 1.024 268 V CB -0.788 31.070 31.823 0.057 0.000 0.648 268 V HN 0.189 nan 8.190 nan 0.000 0.447 269 A N -0.342 122.497 122.820 0.033 0.000 1.902 269 A HA -0.153 4.167 4.320 0.001 0.000 0.217 269 A C 2.184 179.791 177.584 0.038 0.000 1.181 269 A CA 1.799 53.850 52.037 0.024 0.000 0.623 269 A CB -0.539 18.475 19.000 0.024 0.000 0.818 269 A HN 0.516 nan 8.150 nan 0.000 0.443 270 L N -0.824 120.425 121.223 0.043 0.000 2.201 270 L HA -0.068 4.273 4.340 0.001 0.000 0.212 270 L C 2.744 179.648 176.870 0.055 0.000 1.105 270 L CA 0.784 55.650 54.840 0.043 0.000 0.775 270 L CB -0.692 41.389 42.059 0.035 0.000 0.913 270 L HN 0.500 nan 8.230 nan 0.000 0.440 271 G N -0.195 108.645 108.800 0.066 0.000 2.402 271 G HA2 -0.213 3.748 3.960 0.001 0.000 0.216 271 G HA3 -0.213 3.748 3.960 0.001 0.000 0.216 271 G C 1.784 176.779 174.900 0.158 0.000 1.162 271 G CA 0.722 45.893 45.100 0.117 0.000 0.777 271 G HN 0.436 nan 8.290 nan 0.000 0.539 272 A N 0.109 122.976 122.820 0.079 0.000 1.972 272 A HA 0.114 4.434 4.320 0.001 0.000 0.219 272 A C 2.570 180.186 177.584 0.054 0.000 1.169 272 A CA 1.633 53.692 52.037 0.037 0.000 0.635 272 A CB -0.512 18.489 19.000 0.000 0.000 0.810 272 A HN 0.241 nan 8.150 nan 0.000 0.446 273 V N 0.548 120.500 119.914 0.063 0.000 2.343 273 V HA -0.257 3.864 4.120 0.001 0.000 0.247 273 V C 2.185 178.324 176.094 0.076 0.000 1.051 273 V CA 2.401 64.737 62.300 0.060 0.000 1.036 273 V CB -0.749 31.104 31.823 0.049 0.000 0.654 273 V HN 0.496 nan 8.190 nan 0.000 0.451 274 D N 0.219 120.684 120.400 0.109 0.000 2.117 274 D HA -0.110 4.530 4.640 0.001 0.000 0.197 274 D C 2.210 178.631 176.300 0.201 0.000 0.987 274 D CA 1.582 55.667 54.000 0.141 0.000 0.829 274 D CB -0.353 40.526 40.800 0.130 0.000 0.961 274 D HN 0.434 nan 8.370 nan 0.000 0.460 275 A N 0.579 123.524 122.820 0.209 0.000 1.902 275 A HA -0.125 4.196 4.320 0.001 0.000 0.217 275 A C 2.371 179.959 177.584 0.007 0.000 1.181 275 A CA 0.901 52.955 52.037 0.028 0.000 0.623 275 A CB -0.764 18.121 19.000 -0.192 0.000 0.818 275 A HN 0.216 nan 8.150 nan 0.000 0.443 276 L N -0.848 120.388 121.223 0.022 0.000 2.042 276 L HA -0.227 4.113 4.340 0.001 0.000 0.210 276 L C 3.113 180.003 176.870 0.032 0.000 1.076 276 L CA 1.201 56.054 54.840 0.022 0.000 0.749 276 L CB -0.641 41.439 42.059 0.035 0.000 0.893 276 L HN 0.459 nan 8.230 nan 0.000 0.432 277 A N -0.251 122.597 122.820 0.047 0.000 1.898 277 A HA -0.251 4.069 4.320 0.001 0.000 0.216 277 A C 2.267 179.877 177.584 0.043 0.000 1.181 277 A CA 1.762 53.825 52.037 0.044 0.000 0.620 277 A CB -0.510 18.517 19.000 0.046 0.000 0.819 277 A HN 0.473 nan 8.150 nan 0.000 0.442 278 E N -0.217 120.019 120.200 0.060 0.000 2.110 278 E HA -0.139 4.212 4.350 0.001 0.000 0.193 278 E C 1.555 178.173 176.600 0.029 0.000 0.988 278 E CA 1.092 57.528 56.400 0.059 0.000 0.804 278 E CB -0.156 29.608 29.700 0.105 0.000 0.745 278 E HN 0.623 nan 8.360 nan 0.000 0.458 279 L N -0.540 120.691 121.223 0.013 0.000 2.591 279 L HA 0.203 4.543 4.340 0.001 0.000 0.228 279 L C 1.279 178.153 176.870 0.007 0.000 1.133 279 L CA 0.301 55.141 54.840 -0.001 0.000 0.880 279 L CB 0.211 42.256 42.059 -0.023 0.000 1.033 279 L HN 0.366 nan 8.230 nan 0.000 0.450 280 G N 1.057 109.867 108.800 0.016 0.000 2.221 280 G HA2 -0.284 3.676 3.960 0.001 0.000 0.265 280 G HA3 -0.284 3.676 3.960 0.001 0.000 0.265 280 G C 0.417 175.331 174.900 0.023 0.000 1.041 280 G CA -0.043 45.069 45.100 0.020 0.000 0.807 280 G HN 0.259 nan 8.290 nan 0.000 0.502 281 R N -0.282 120.232 120.500 0.024 0.000 3.130 281 R HA 0.297 4.638 4.340 0.001 0.000 0.348 281 R C 1.066 177.393 176.300 0.045 0.000 1.241 281 R CA -0.237 55.882 56.100 0.031 0.000 1.141 281 R CB 0.210 30.522 30.300 0.020 0.000 1.453 281 R HN 0.514 nan 8.270 nan 0.000 0.590 282 E N 0.696 120.924 120.200 0.047 0.000 2.418 282 E HA -0.140 4.210 4.350 0.001 0.000 0.197 282 E C 1.270 177.914 176.600 0.074 0.000 1.026 282 E CA 1.010 57.444 56.400 0.056 0.000 0.862 282 E CB 0.139 29.866 29.700 0.045 0.000 0.799 282 E HN 0.386 nan 8.360 nan 0.000 0.518 283 D N 0.750 121.198 120.400 0.079 0.000 2.263 283 D HA -0.175 4.465 4.640 0.001 0.000 0.208 283 D C 0.568 176.960 176.300 0.152 0.000 0.971 283 D CA 0.510 54.575 54.000 0.107 0.000 0.867 283 D CB -0.041 40.815 40.800 0.094 0.000 0.929 283 D HN 0.232 nan 8.370 nan 0.000 0.492 284 I N 1.782 122.432 120.570 0.134 0.000 2.452 284 I HA 0.003 4.173 4.170 0.001 0.000 0.287 284 I C 0.905 177.151 176.117 0.214 0.000 1.079 284 I CA -0.396 61.006 61.300 0.170 0.000 1.387 284 I CB 0.816 38.881 38.000 0.109 0.000 1.404 284 I HN -0.168 nan 8.210 nan 0.000 0.522 285 M N 7.205 127.007 119.600 0.337 0.000 2.243 285 M HA 0.394 4.874 4.480 0.001 0.000 0.341 285 M C -0.324 176.201 176.300 0.374 0.000 1.130 285 M CA 0.072 55.579 55.300 0.345 0.000 1.162 285 M CB 1.144 34.029 32.600 0.475 0.000 1.497 285 M HN 0.523 nan 8.290 nan 0.000 0.456 286 I N 2.842 123.577 120.570 0.275 0.000 2.827 286 I HA 0.370 4.540 4.170 0.001 0.000 0.298 286 I C -1.108 175.136 176.117 0.211 0.000 1.235 286 I CA -0.601 60.853 61.300 0.257 0.000 1.021 286 I CB 2.183 40.269 38.000 0.144 0.000 1.259 286 I HN 0.826 nan 8.210 nan 0.000 0.427 287 N N 4.885 123.715 118.700 0.217 0.000 2.443 287 N HA 0.572 5.312 4.740 0.001 0.000 0.293 287 N C -0.475 175.061 175.510 0.044 0.000 1.159 287 N CA -0.500 52.636 53.050 0.143 0.000 0.904 287 N CB 2.100 40.735 38.487 0.246 0.000 1.214 287 N HN 0.666 nan 8.380 nan 0.000 0.513 288 G N -1.008 107.809 108.800 0.028 0.000 2.557 288 G HA2 0.486 4.446 3.960 0.001 0.000 0.302 288 G HA3 0.486 4.446 3.960 0.001 0.000 0.302 288 G C -1.795 173.148 174.900 0.071 0.000 1.311 288 G CA -0.893 44.233 45.100 0.044 0.000 1.030 288 G HN 0.622 nan 8.290 nan 0.000 0.509 289 W N -0.757 120.514 121.300 -0.049 0.000 2.835 289 W HA 0.498 5.158 4.660 0.001 0.000 0.326 289 W C 0.480 176.996 176.519 -0.004 0.000 1.024 289 W CA 0.204 57.526 57.345 -0.038 0.000 1.267 289 W CB 1.323 30.733 29.460 -0.083 0.000 1.267 289 W HN 1.250 nan 8.180 nan 0.000 0.412 290 G N 1.753 110.648 108.800 0.158 0.000 2.541 290 G HA2 0.092 4.052 3.960 0.001 0.000 0.201 290 G HA3 0.092 4.052 3.960 0.001 0.000 0.201 290 G C 0.859 175.782 174.900 0.039 0.000 1.026 290 G CA 0.230 45.453 45.100 0.204 0.000 0.687 290 G HN 1.784 nan 8.290 nan 0.000 0.492 291 G N 0.333 109.147 108.800 0.024 0.000 2.160 291 G HA2 0.258 4.218 3.960 0.001 0.000 0.244 291 G HA3 0.258 4.218 3.960 0.001 0.000 0.244 291 G C 1.320 176.236 174.900 0.027 0.000 1.022 291 G CA 0.937 46.036 45.100 -0.002 0.000 0.741 291 G HN 1.982 nan 8.290 nan 0.000 0.508 292 G N -0.256 108.578 108.800 0.055 0.000 2.631 292 G HA2 0.547 4.507 3.960 0.001 0.000 0.271 292 G HA3 0.547 4.507 3.960 0.001 0.000 0.271 292 G C 1.496 176.440 174.900 0.074 0.000 1.302 292 G CA 0.804 45.955 45.100 0.084 0.000 1.002 292 G HN 1.411 nan 8.290 nan 0.000 0.519 293 S N -0.558 115.187 115.700 0.075 0.000 2.370 293 S HA -0.123 4.347 4.470 0.001 0.000 0.226 293 S C 2.558 177.178 174.600 0.034 0.000 1.033 293 S CA 1.780 60.011 58.200 0.052 0.000 1.011 293 S CB -0.636 62.581 63.200 0.028 0.000 0.852 293 S HN 1.068 nan 8.310 nan 0.000 0.457 294 A N 1.951 124.789 122.820 0.031 0.000 1.902 294 A HA -0.110 4.210 4.320 0.001 0.000 0.217 294 A C 2.232 179.831 177.584 0.026 0.000 1.181 294 A CA 1.559 53.611 52.037 0.024 0.000 0.623 294 A CB -0.729 18.286 19.000 0.025 0.000 0.818 294 A HN 0.681 nan 8.150 nan 0.000 0.443 295 E N -0.191 120.028 120.200 0.031 0.000 2.047 295 E HA -0.134 4.216 4.350 0.001 0.000 0.191 295 E C 1.999 178.609 176.600 0.016 0.000 0.987 295 E CA 1.142 57.558 56.400 0.026 0.000 0.799 295 E CB -0.304 29.414 29.700 0.030 0.000 0.752 295 E HN 0.630 nan 8.360 nan 0.000 0.449 296 L N 1.259 122.494 121.223 0.019 0.000 2.083 296 L HA -0.194 4.147 4.340 0.001 0.000 0.209 296 L C 1.981 178.858 176.870 0.011 0.000 1.083 296 L CA 0.833 55.681 54.840 0.013 0.000 0.752 296 L CB -0.434 41.640 42.059 0.025 0.000 0.899 296 L HN 0.057 nan 8.230 nan 0.000 0.433 297 D N 0.482 120.891 120.400 0.014 0.000 2.117 297 D HA -0.160 4.480 4.640 0.001 0.000 0.197 297 D C 2.247 178.551 176.300 0.007 0.000 0.987 297 D CA 1.567 55.573 54.000 0.010 0.000 0.829 297 D CB -0.030 40.777 40.800 0.011 0.000 0.961 297 D HN 0.299 nan 8.370 nan 0.000 0.460 298 A N 0.906 123.731 122.820 0.009 0.000 1.930 298 A HA -0.120 4.201 4.320 0.001 0.000 0.217 298 A C 2.237 179.822 177.584 0.002 0.000 1.175 298 A CA 0.682 52.725 52.037 0.008 0.000 0.627 298 A CB -0.454 18.555 19.000 0.014 0.000 0.815 298 A HN 0.125 nan 8.150 nan 0.000 0.443 299 I N 0.037 120.605 120.570 -0.003 0.000 2.226 299 I HA -0.266 3.904 4.170 0.001 0.000 0.245 299 I C 2.554 178.662 176.117 -0.015 0.000 1.100 299 I CA 1.581 62.872 61.300 -0.015 0.000 1.374 299 I CB -1.348 36.638 38.000 -0.022 0.000 1.057 299 I HN 0.510 nan 8.210 nan 0.000 0.413 300 Q N 0.412 120.207 119.800 -0.009 0.000 2.167 300 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 300 Q C 1.969 177.966 176.000 -0.006 0.000 0.970 300 Q CA 1.087 56.885 55.803 -0.008 0.000 0.855 300 Q CB -0.060 28.676 28.738 -0.003 0.000 0.911 300 Q HN 0.488 nan 8.270 nan 0.000 0.438 301 K N -0.615 119.783 120.400 -0.002 0.000 2.432 301 K HA 0.016 4.336 4.320 0.001 0.000 0.196 301 K C 0.982 177.582 176.600 -0.001 0.000 1.038 301 K CA 0.545 56.833 56.287 0.000 0.000 0.986 301 K CB 0.315 32.817 32.500 0.004 0.000 0.782 301 K HN 0.350 nan 8.250 nan 0.000 0.485 302 G N 1.823 110.619 108.800 -0.006 0.000 2.148 302 G HA2 -0.257 3.704 3.960 0.001 0.000 0.254 302 G HA3 -0.257 3.704 3.960 0.001 0.000 0.254 302 G C 0.324 175.225 174.900 0.001 0.000 0.981 302 G CA 0.580 45.675 45.100 -0.008 0.000 0.670 302 G HN 0.268 nan 8.290 nan 0.000 0.528 303 D N -0.273 120.131 120.400 0.007 0.000 2.162 303 D HA 0.113 4.754 4.640 0.001 0.000 0.203 303 D C 1.574 177.886 176.300 0.020 0.000 0.967 303 D CA 0.668 54.678 54.000 0.017 0.000 0.840 303 D CB 0.209 41.020 40.800 0.018 0.000 0.972 303 D HN 0.481 nan 8.370 nan 0.000 0.482 304 L N 1.252 122.482 121.223 0.011 0.000 2.309 304 L HA 0.204 4.544 4.340 0.001 0.000 0.282 304 L C 0.919 177.781 176.870 -0.014 0.000 1.036 304 L CA -0.489 54.358 54.840 0.011 0.000 0.806 304 L CB 2.042 44.106 42.059 0.009 0.000 1.220 304 L HN -0.205 nan 8.230 nan 0.000 0.429 305 D N 2.475 122.863 120.400 -0.020 0.000 2.277 305 D HA 0.197 4.837 4.640 0.001 0.000 0.209 305 D C 0.182 176.399 176.300 -0.139 0.000 0.970 305 D CA 1.066 55.016 54.000 -0.083 0.000 0.874 305 D CB 1.550 42.297 40.800 -0.088 0.000 0.982 305 D HN 0.298 nan 8.370 nan 0.000 0.504 306 I N -0.655 119.850 120.570 -0.108 0.000 2.908 306 I HA 0.240 4.410 4.170 0.001 0.000 0.300 306 I C -1.565 174.507 176.117 -0.075 0.000 1.385 306 I CA -0.209 61.007 61.300 -0.139 0.000 1.004 306 I CB 2.634 40.477 38.000 -0.263 0.000 1.309 306 I HN -0.259 nan 8.210 nan 0.000 0.449 307 T N 3.985 118.482 114.554 -0.095 0.000 2.762 307 T HA 0.504 4.854 4.350 0.001 0.000 0.301 307 T C -2.059 172.540 174.700 -0.168 0.000 1.299 307 T CA -0.395 61.641 62.100 -0.108 0.000 1.005 307 T CB 1.840 70.665 68.868 -0.070 0.000 1.377 307 T HN 0.433 nan 8.240 nan 0.000 0.504 308 V N 3.874 123.619 119.914 -0.283 0.000 2.384 308 V HA 0.703 4.823 4.120 0.001 0.000 0.287 308 V C -0.355 175.620 176.094 -0.197 0.000 1.020 308 V CA -0.714 61.391 62.300 -0.325 0.000 0.850 308 V CB 1.113 32.538 31.823 -0.663 0.000 0.987 308 V HN 0.914 nan 8.190 nan 0.000 0.436 309 M N 7.450 127.017 119.600 -0.054 0.000 2.149 309 M HA 0.570 5.050 4.480 0.001 0.000 0.342 309 M C -0.087 176.184 176.300 -0.047 0.000 1.068 309 M CA -0.540 54.731 55.300 -0.049 0.000 0.991 309 M CB 0.894 33.450 32.600 -0.074 0.000 1.596 309 M HN 0.604 nan 8.290 nan 0.000 0.439 310 R N 4.148 124.523 120.500 -0.208 0.000 2.491 310 R HA 0.229 4.569 4.340 0.001 0.000 0.283 310 R C -0.426 175.580 176.300 -0.489 0.000 1.072 310 R CA -0.039 55.684 56.100 -0.628 0.000 1.048 310 R CB 0.542 30.158 30.300 -1.139 0.000 0.983 310 R HN 0.655 nan 8.270 nan 0.000 0.450 311 M N 3.797 123.198 119.600 -0.333 0.000 3.213 311 M HA 0.040 4.521 4.480 0.001 0.000 0.275 311 M C 0.437 176.682 176.300 -0.091 0.000 1.424 311 M CA -0.040 55.138 55.300 -0.204 0.000 1.561 311 M CB -0.613 31.945 32.600 -0.070 0.000 1.109 311 M HN 0.523 nan 8.290 nan 0.000 0.552 312 N N 1.861 120.384 118.700 -0.295 0.000 2.064 312 N HA -0.235 4.505 4.740 0.001 0.000 0.200 312 N C 0.836 176.402 175.510 0.093 0.000 1.028 312 N CA 2.022 55.001 53.050 -0.118 0.000 0.880 312 N CB -0.026 38.378 38.487 -0.139 0.000 1.062 312 N HN 0.461 nan 8.380 nan 0.000 0.454 313 D N -0.007 120.394 120.400 0.001 0.000 2.309 313 D HA -0.081 4.560 4.640 0.001 0.000 0.212 313 D C 1.030 177.330 176.300 0.000 0.000 0.968 313 D CA 0.553 54.564 54.000 0.018 0.000 0.882 313 D CB -0.384 40.413 40.800 -0.006 0.000 0.918 313 D HN 0.270 nan 8.370 nan 0.000 0.503 314 D N -0.275 120.152 120.400 0.045 0.000 2.149 314 D HA -0.164 4.477 4.640 0.001 0.000 0.194 314 D C 2.193 178.506 176.300 0.022 0.000 1.001 314 D CA 2.035 56.056 54.000 0.034 0.000 0.849 314 D CB -0.502 40.364 40.800 0.109 0.000 0.939 314 D HN 0.367 nan 8.370 nan 0.000 0.449 315 T N -2.505 112.080 114.554 0.053 0.000 2.857 315 T HA -0.011 4.339 4.350 0.001 0.000 0.266 315 T C 2.167 176.877 174.700 0.017 0.000 1.048 315 T CA 1.249 63.370 62.100 0.036 0.000 1.139 315 T CB -0.787 68.102 68.868 0.035 0.000 0.874 315 T HN 0.142 nan 8.240 nan 0.000 0.455 316 G N 1.562 110.399 108.800 0.061 0.000 2.402 316 G HA2 -0.039 3.922 3.960 0.001 0.000 0.216 316 G HA3 -0.039 3.922 3.960 0.001 0.000 0.216 316 G C 1.537 176.519 174.900 0.137 0.000 1.162 316 G CA 0.671 45.851 45.100 0.133 0.000 0.777 316 G HN 0.548 nan 8.290 nan 0.000 0.539 317 I N 1.368 121.932 120.570 -0.009 0.000 2.226 317 I HA -0.153 4.017 4.170 0.001 0.000 0.245 317 I C 3.255 179.263 176.117 -0.182 0.000 1.100 317 I CA 0.922 62.156 61.300 -0.109 0.000 1.374 317 I CB -0.128 37.718 38.000 -0.257 0.000 1.057 317 I HN 0.242 nan 8.210 nan 0.000 0.413 318 A N 0.500 123.152 122.820 -0.279 0.000 1.933 318 A HA -0.204 4.116 4.320 0.001 0.000 0.218 318 A C 2.363 179.743 177.584 -0.340 0.000 1.175 318 A CA 1.501 53.232 52.037 -0.509 0.000 0.628 318 A CB -0.515 17.913 19.000 -0.953 0.000 0.814 318 A HN 0.326 nan 8.150 nan 0.000 0.444 319 M N -0.660 118.850 119.600 -0.151 0.000 2.117 319 M HA -0.137 4.344 4.480 0.001 0.000 0.262 319 M C 2.554 178.903 176.300 0.082 0.000 1.065 319 M CA 1.403 56.666 55.300 -0.061 0.000 1.114 319 M CB -0.426 32.078 32.600 -0.159 0.000 1.361 319 M HN 0.489 nan 8.290 nan 0.000 0.408 320 A N 0.123 123.049 122.820 0.176 0.000 1.902 320 A HA -0.143 4.178 4.320 0.001 0.000 0.217 320 A C 2.005 179.490 177.584 -0.165 0.000 1.181 320 A CA 1.421 53.456 52.037 -0.004 0.000 0.623 320 A CB -0.491 18.435 19.000 -0.123 0.000 0.818 320 A HN 0.390 nan 8.150 nan 0.000 0.443 321 E N -0.044 119.990 120.200 -0.278 0.000 2.150 321 E HA -0.091 4.259 4.350 0.001 0.000 0.193 321 E C 2.309 178.525 176.600 -0.639 0.000 0.985 321 E CA 1.109 57.207 56.400 -0.503 0.000 0.814 321 E CB -0.508 28.796 29.700 -0.660 0.000 0.752 321 E HN 0.585 nan 8.360 nan 0.000 0.466 322 A N 1.265 123.820 122.820 -0.441 0.000 1.898 322 A HA -0.128 4.193 4.320 0.001 0.000 0.216 322 A C 2.320 179.952 177.584 0.079 0.000 1.181 322 A CA 0.963 52.855 52.037 -0.242 0.000 0.620 322 A CB -0.609 18.250 19.000 -0.234 0.000 0.819 322 A HN 0.149 nan 8.150 nan 0.000 0.442 323 I N -0.467 120.099 120.570 -0.007 0.000 2.179 323 I HA -0.284 3.887 4.170 0.001 0.000 0.242 323 I C 2.565 178.677 176.117 -0.008 0.000 1.088 323 I CA 1.870 63.090 61.300 -0.133 0.000 1.357 323 I CB -0.248 37.507 38.000 -0.408 0.000 1.051 323 I HN 0.389 nan 8.210 nan 0.000 0.409 324 K N 0.420 120.796 120.400 -0.039 0.000 2.020 324 K HA -0.243 4.078 4.320 0.001 0.000 0.212 324 K C 2.147 178.881 176.600 0.224 0.000 1.050 324 K CA 1.916 58.228 56.287 0.042 0.000 0.929 324 K CB -0.211 32.276 32.500 -0.022 0.000 0.714 324 K HN 0.222 nan 8.250 nan 0.000 0.443 325 W N 1.715 123.048 121.300 0.055 0.000 2.338 325 W HA -0.169 4.492 4.660 0.001 0.000 0.304 325 W C 1.981 178.569 176.519 0.114 0.000 1.212 325 W CA 1.255 58.643 57.345 0.071 0.000 1.264 325 W CB -1.224 28.272 29.460 0.060 0.000 1.142 325 W HN 0.356 nan 8.180 nan 0.000 0.512 326 D N -0.287 120.359 120.400 0.411 0.000 2.144 326 D HA -0.136 4.504 4.640 0.001 0.000 0.199 326 D C 2.224 178.658 176.300 0.223 0.000 0.984 326 D CA 1.221 55.427 54.000 0.344 0.000 0.834 326 D CB -0.340 40.702 40.800 0.402 0.000 0.955 326 D HN 0.038 nan 8.370 nan 0.000 0.465 327 L N 0.076 121.418 121.223 0.198 0.000 2.201 327 L HA -0.025 4.315 4.340 0.001 0.000 0.212 327 L C 1.732 178.673 176.870 0.118 0.000 1.105 327 L CA 0.924 55.849 54.840 0.143 0.000 0.775 327 L CB -0.284 41.847 42.059 0.120 0.000 0.913 327 L HN 0.056 nan 8.230 nan 0.000 0.440 328 E N -0.528 119.758 120.200 0.142 0.000 2.476 328 E HA -0.058 4.292 4.350 0.001 0.000 0.191 328 E C -0.428 176.220 176.600 0.080 0.000 1.064 328 E CA -0.100 56.364 56.400 0.107 0.000 0.866 328 E CB 0.190 29.965 29.700 0.125 0.000 0.952 328 E HN 0.282 nan 8.360 nan 0.000 0.492 329 D N 1.264 121.722 120.400 0.097 0.000 2.772 329 D HA -0.175 4.466 4.640 0.001 0.000 0.233 329 D C -0.400 175.931 176.300 0.051 0.000 1.143 329 D CA 1.142 55.186 54.000 0.074 0.000 0.700 329 D CB -1.038 39.788 40.800 0.044 0.000 1.076 329 D HN 0.291 nan 8.370 nan 0.000 0.430 330 K N 0.632 121.070 120.400 0.064 0.000 2.118 330 K HA 0.443 4.764 4.320 0.001 0.000 0.254 330 K C -2.190 174.442 176.600 0.053 0.000 0.961 330 K CA -1.509 54.766 56.287 -0.019 0.000 0.876 330 K CB 1.373 33.766 32.500 -0.180 0.000 1.077 330 K HN -0.118 nan 8.250 nan 0.000 0.440 331 P HA 0.051 nan 4.420 nan 0.000 0.271 331 P C -0.773 176.609 177.300 0.137 0.000 1.216 331 P CA -0.265 62.872 63.100 0.062 0.000 0.776 331 P CB 0.695 32.399 31.700 0.007 0.000 0.881 332 V N 4.930 124.961 119.914 0.195 0.000 2.495 332 V HA 0.348 4.469 4.120 0.001 0.000 0.298 332 V C -1.955 174.197 176.094 0.097 0.000 1.031 332 V CA -1.983 60.448 62.300 0.219 0.000 0.871 332 V CB 1.636 33.510 31.823 0.085 0.000 0.988 332 V HN 0.590 nan 8.190 nan 0.000 0.432 333 P HA 0.140 nan 4.420 nan 0.000 0.271 333 P C 0.638 177.967 177.300 0.048 0.000 1.218 333 P CA 0.048 63.217 63.100 0.116 0.000 0.780 333 P CB 0.920 32.724 31.700 0.174 0.000 0.901 334 T N 0.433 115.057 114.554 0.117 0.000 2.821 334 T HA 0.012 4.362 4.350 0.001 0.000 0.267 334 T C 0.885 175.669 174.700 0.140 0.000 1.046 334 T CA 0.913 63.083 62.100 0.118 0.000 1.139 334 T CB -0.030 68.945 68.868 0.179 0.000 0.871 334 T HN 0.285 nan 8.240 nan 0.000 0.454 335 V N 0.165 120.156 119.914 0.128 0.000 2.876 335 V HA 0.702 4.822 4.120 0.001 0.000 0.312 335 V C -2.106 174.182 176.094 0.324 0.000 1.085 335 V CA -1.144 61.257 62.300 0.168 0.000 0.945 335 V CB 2.305 34.105 31.823 -0.039 0.000 1.017 335 V HN 0.366 nan 8.190 nan 0.000 0.428 336 Y N 4.002 124.416 120.300 0.190 0.000 2.399 336 Y HA 0.662 5.212 4.550 0.000 0.000 0.327 336 Y C -0.711 175.171 175.900 -0.030 0.000 1.111 336 Y CA -0.277 57.905 58.100 0.138 0.000 1.047 336 Y CB 2.049 40.509 38.460 0.000 0.000 1.259 336 Y HN 0.634 nan 8.280 nan 0.000 0.434 337 S N 4.240 119.444 115.700 -0.827 0.000 2.451 337 S HA 0.728 5.198 4.470 0.001 0.000 0.301 337 S C 0.184 173.942 174.600 -1.404 0.000 1.116 337 S CA -0.021 57.548 58.200 -1.052 0.000 1.093 337 S CB 0.578 63.125 63.200 -1.089 0.000 1.017 337 S HN 1.183 nan 8.310 nan 0.000 0.482 338 G N 2.712 110.690 108.800 -1.370 0.000 2.667 338 G HA2 0.231 4.191 3.960 0.001 0.000 0.250 338 G HA3 0.231 4.191 3.960 0.001 0.000 0.250 338 G C -0.560 174.030 174.900 -0.517 0.000 1.212 338 G CA -0.451 44.037 45.100 -1.021 0.000 0.874 338 G HN 0.753 nan 8.290 nan 0.000 0.561 339 D N -0.436 119.863 120.400 -0.169 0.000 2.341 339 D HA 0.322 4.963 4.640 0.001 0.000 0.245 339 D C -0.343 175.879 176.300 -0.130 0.000 1.106 339 D CA 0.685 54.642 54.000 -0.072 0.000 0.905 339 D CB 1.054 41.857 40.800 0.004 0.000 1.202 339 D HN 0.103 nan 8.370 nan 0.000 0.426 340 F N 0.622 120.601 119.950 0.048 0.000 2.507 340 F HA 0.295 4.823 4.527 0.001 0.000 0.327 340 F C 0.848 176.615 175.800 -0.054 0.000 1.068 340 F CA -0.735 57.250 58.000 -0.025 0.000 0.965 340 F CB 1.721 40.682 39.000 -0.064 0.000 1.192 340 F HN -0.061 nan 8.300 nan 0.000 0.476 341 E N 2.790 123.062 120.200 0.119 0.000 2.256 341 E HA 0.322 4.672 4.350 0.001 0.000 0.268 341 E C -0.778 175.813 176.600 -0.014 0.000 0.877 341 E CA -0.654 55.765 56.400 0.032 0.000 0.757 341 E CB 2.709 32.405 29.700 -0.008 0.000 1.183 341 E HN 0.321 nan 8.360 nan 0.000 0.418 342 I N 2.491 123.037 120.570 -0.039 0.000 2.648 342 I HA 0.075 4.246 4.170 0.001 0.000 0.284 342 I C 0.281 176.353 176.117 -0.075 0.000 1.153 342 I CA 0.036 61.289 61.300 -0.079 0.000 1.426 342 I CB 0.437 38.386 38.000 -0.086 0.000 1.381 342 I HN 0.158 nan 8.210 nan 0.000 0.571 343 V N 5.502 125.363 119.914 -0.088 0.000 2.656 343 V HA 0.553 4.674 4.120 0.001 0.000 0.307 343 V C 0.189 176.224 176.094 -0.099 0.000 1.051 343 V CA -0.608 61.645 62.300 -0.079 0.000 0.893 343 V CB 2.158 33.943 31.823 -0.063 0.000 0.999 343 V HN 0.932 nan 8.190 nan 0.000 0.426 344 T N 0.142 114.636 114.554 -0.100 0.000 2.907 344 T HA 0.451 4.802 4.350 0.001 0.000 0.290 344 T C 0.682 175.327 174.700 -0.092 0.000 1.066 344 T CA -0.501 61.526 62.100 -0.122 0.000 1.012 344 T CB 1.925 70.695 68.868 -0.163 0.000 1.184 344 T HN 0.733 nan 8.240 nan 0.000 0.522 345 K N 0.236 120.578 120.400 -0.097 0.000 2.442 345 K HA 0.187 4.507 4.320 0.001 0.000 0.198 345 K C 1.909 178.472 176.600 -0.061 0.000 1.042 345 K CA 0.949 57.195 56.287 -0.068 0.000 0.958 345 K CB -0.390 32.072 32.500 -0.063 0.000 0.766 345 K HN 0.538 nan 8.250 nan 0.000 0.474 346 A N 1.391 124.166 122.820 -0.076 0.000 2.119 346 A HA -0.011 4.309 4.320 0.001 0.000 0.216 346 A C 0.116 177.672 177.584 -0.047 0.000 1.152 346 A CA 0.291 52.293 52.037 -0.059 0.000 0.708 346 A CB -0.178 18.780 19.000 -0.069 0.000 0.805 346 A HN 0.268 nan 8.150 nan 0.000 0.460 347 D N 1.355 121.725 120.400 -0.050 0.000 2.399 347 D HA 0.245 4.885 4.640 0.001 0.000 0.241 347 D C 0.732 177.016 176.300 -0.027 0.000 1.133 347 D CA 0.599 54.575 54.000 -0.038 0.000 0.890 347 D CB 1.017 41.793 40.800 -0.041 0.000 1.201 347 D HN 0.398 nan 8.370 nan 0.000 0.432 348 S N 1.674 117.362 115.700 -0.021 0.000 2.603 348 S HA 0.211 4.682 4.470 0.001 0.000 0.268 348 S C -1.826 172.768 174.600 -0.011 0.000 1.317 348 S CA -1.040 57.151 58.200 -0.014 0.000 1.012 348 S CB 1.451 64.645 63.200 -0.010 0.000 0.926 348 S HN 0.137 nan 8.310 nan 0.000 0.539 349 P HA -0.130 nan 4.420 nan 0.000 0.217 349 P C 1.385 178.686 177.300 0.001 0.000 1.148 349 P CA 1.280 64.379 63.100 -0.002 0.000 0.828 349 P CB 0.052 31.752 31.700 -0.000 0.000 0.783 350 E N -0.322 119.877 120.200 -0.000 0.000 2.077 350 E HA -0.265 4.085 4.350 0.001 0.000 0.193 350 E C 2.211 178.811 176.600 0.000 0.000 0.989 350 E CA 0.930 57.332 56.400 0.002 0.000 0.800 350 E CB -0.127 29.573 29.700 0.001 0.000 0.746 350 E HN -0.128 nan 8.360 nan 0.000 0.452 351 R N 0.897 121.394 120.500 -0.005 0.000 2.073 351 R HA -0.078 4.262 4.340 0.001 0.000 0.234 351 R C 2.152 178.446 176.300 -0.009 0.000 1.134 351 R CA 1.597 57.691 56.100 -0.009 0.000 0.952 351 R CB -0.679 29.612 30.300 -0.015 0.000 0.850 351 R HN 0.290 nan 8.270 nan 0.000 0.433 352 I N 0.448 121.013 120.570 -0.008 0.000 2.252 352 I HA -0.187 3.983 4.170 0.001 0.000 0.245 352 I C 2.207 178.329 176.117 0.007 0.000 1.102 352 I CA 1.532 62.829 61.300 -0.005 0.000 1.385 352 I CB -0.307 37.691 38.000 -0.004 0.000 1.064 352 I HN 0.260 nan 8.210 nan 0.000 0.414 353 E N 1.382 121.590 120.200 0.013 0.000 2.110 353 E HA -0.201 4.149 4.350 0.001 0.000 0.193 353 E C 2.113 178.728 176.600 0.025 0.000 0.988 353 E CA 1.636 58.051 56.400 0.026 0.000 0.804 353 E CB -0.165 29.549 29.700 0.023 0.000 0.745 353 E HN 0.423 nan 8.360 nan 0.000 0.458 354 A N 0.337 123.164 122.820 0.012 0.000 1.902 354 A HA -0.109 4.211 4.320 0.001 0.000 0.217 354 A C 2.297 179.878 177.584 -0.005 0.000 1.181 354 A CA 1.354 53.395 52.037 0.007 0.000 0.623 354 A CB -0.680 18.322 19.000 0.002 0.000 0.818 354 A HN 0.339 nan 8.150 nan 0.000 0.443 355 L N -0.797 120.415 121.223 -0.018 0.000 2.093 355 L HA -0.189 4.151 4.340 0.001 0.000 0.208 355 L C 2.576 179.400 176.870 -0.077 0.000 1.085 355 L CA 1.590 56.401 54.840 -0.048 0.000 0.755 355 L CB -0.420 41.609 42.059 -0.051 0.000 0.904 355 L HN 0.351 nan 8.230 nan 0.000 0.435 356 K N 0.180 120.567 120.400 -0.022 0.000 2.057 356 K HA -0.181 4.140 4.320 0.001 0.000 0.207 356 K C 2.150 178.792 176.600 0.070 0.000 1.049 356 K CA 1.313 57.621 56.287 0.035 0.000 0.931 356 K CB -0.051 32.544 32.500 0.159 0.000 0.714 356 K HN 0.248 nan 8.250 nan 0.000 0.440 357 K N 0.403 120.843 120.400 0.067 0.000 2.097 357 K HA -0.141 4.179 4.320 0.001 0.000 0.205 357 K C 2.252 178.878 176.600 0.043 0.000 1.050 357 K CA 0.945 57.283 56.287 0.085 0.000 0.938 357 K CB -0.040 32.498 32.500 0.064 0.000 0.718 357 K HN 0.093 nan 8.250 nan 0.000 0.442 358 R N 0.870 121.358 120.500 -0.019 0.000 2.066 358 R HA -0.088 4.253 4.340 0.001 0.000 0.232 358 R C 2.231 178.455 176.300 -0.127 0.000 1.131 358 R CA 1.364 57.434 56.100 -0.050 0.000 0.955 358 R CB -0.226 30.040 30.300 -0.056 0.000 0.851 358 R HN 0.148 nan 8.270 nan 0.000 0.432 359 A N 0.069 122.723 122.820 -0.278 0.000 1.978 359 A HA -0.111 4.209 4.320 0.001 0.000 0.220 359 A C 1.178 178.416 177.584 -0.578 0.000 1.170 359 A CA 1.098 52.811 52.037 -0.540 0.000 0.636 359 A CB -0.298 18.157 19.000 -0.909 0.000 0.810 359 A HN 0.432 nan 8.150 nan 0.000 0.448 360 F N -0.509 119.445 119.950 0.007 0.000 2.855 360 F HA 0.199 4.727 4.527 0.001 0.000 0.317 360 F C 1.756 177.597 175.800 0.069 0.000 1.169 360 F CA -0.382 57.633 58.000 0.025 0.000 1.299 360 F CB 0.363 39.370 39.000 0.011 0.000 0.962 360 F HN 0.218 nan 8.300 nan 0.000 0.506 361 R N -0.930 119.677 120.500 0.177 0.000 2.159 361 R HA -0.191 4.149 4.340 0.001 0.000 0.237 361 R C 0.742 177.282 176.300 0.399 0.000 1.131 361 R CA 1.753 57.986 56.100 0.222 0.000 0.982 361 R CB -0.571 29.820 30.300 0.152 0.000 0.868 361 R HN 0.279 nan 8.270 nan 0.000 0.453 362 Y N 1.139 121.489 120.300 0.083 0.000 2.500 362 Y HA 0.130 4.680 4.550 0.000 0.000 0.284 362 Y C 2.747 178.692 175.900 0.075 0.000 1.118 362 Y CA 0.363 58.506 58.100 0.071 0.000 1.241 362 Y CB 0.019 38.517 38.460 0.063 0.000 1.171 362 Y HN 0.215 nan 8.280 nan 0.000 0.540 363 S N -1.242 114.617 115.700 0.266 0.000 2.489 363 S HA -0.005 4.465 4.470 0.001 0.000 0.228 363 S C 0.204 174.855 174.600 0.084 0.000 0.995 363 S CA 0.229 58.526 58.200 0.161 0.000 0.934 363 S CB -0.231 63.068 63.200 0.164 0.000 0.771 363 S HN 0.071 nan 8.310 nan 0.000 0.522 364 D N 3.058 123.525 120.400 0.112 0.000 2.312 364 D HA 0.479 5.119 4.640 0.001 0.000 0.252 364 D C 0.363 176.684 176.300 0.035 0.000 1.150 364 D CA 0.479 54.507 54.000 0.047 0.000 0.870 364 D CB 0.557 41.405 40.800 0.081 0.000 1.153 364 D HN 0.282 nan 8.370 nan 0.000 0.457 365 N N 0.000 118.702 118.700 0.004 0.000 1.763 365 N HA 0.000 4.740 4.740 0.001 0.000 0.220 365 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 365 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 365 N HN 0.000 nan 8.380 nan 0.000 0.667