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 3c5i_1_B DATA FIRST_RESID 12 DATA SEQUENCE TDPLYIKKIC LEKVPEWNHF TEDNLRVKQI LXXXTNQLFE VGLKEETANN DATA SEQUENCE YNSIRTRVLF RIYGKHVDEL YNTISEFEVY KTMSKYKIAP QLLNTFNGGR DATA SEQUENCE IEEWLYGDPL RIDDLKNPTI LIGIANVLGK FHTLSRKRHL PEHWDRTPCI DATA SEQUENCE FKMMEKWKNQ LFKYKNIEKY NCDIHKYIKE SDKFIKFMKV YSKSDNLANT DATA SEQUENCE IVFCHNDLQE NNIINTXKCL RLIDFEYSGF NFLATDIANF FIETSIDYSV DATA SEQUENCE SSYPFFEIDK KKYISYENRK LFITAYLSNY LDXXXXXPTP KLIDEILEAV DATA SEQUENCE EVQALGAHLL WGFWSIIRGY QTKXXXXFDF FLYAEQRLKM YDDQKEYLIS DATA SEQUENCE NNIIKGYD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.690 174.700 -0.016 0.000 1.109 12 T CA 0.000 62.137 62.100 0.062 0.000 1.349 12 T CB 0.000 68.920 68.868 0.086 0.000 0.612 13 D N 4.891 125.292 120.400 0.001 0.000 2.581 13 D HA 0.164 4.804 4.640 0.001 0.000 0.238 13 D C -1.524 174.712 176.300 -0.107 0.000 1.145 13 D CA -1.119 52.867 54.000 -0.023 0.000 0.866 13 D CB 1.433 42.236 40.800 0.004 0.000 1.151 13 D HN 0.127 nan 8.370 nan 0.000 0.500 14 P HA -0.119 nan 4.420 nan 0.000 0.218 14 P C 1.526 178.715 177.300 -0.185 0.000 1.149 14 P CA 0.216 63.194 63.100 -0.203 0.000 0.817 14 P CB 0.242 31.874 31.700 -0.114 0.000 0.785 15 L N -1.719 119.444 121.223 -0.099 0.000 2.093 15 L HA -0.150 4.190 4.340 0.001 0.000 0.208 15 L C 2.336 179.185 176.870 -0.035 0.000 1.085 15 L CA 1.733 56.531 54.840 -0.069 0.000 0.755 15 L CB -1.538 40.499 42.059 -0.037 0.000 0.904 15 L HN -0.075 nan 8.230 nan 0.000 0.435 16 Y N 0.077 120.267 120.300 -0.184 0.000 2.145 16 Y HA -0.232 4.319 4.550 0.001 0.000 0.286 16 Y C 2.436 178.158 175.900 -0.296 0.000 1.145 16 Y CA 1.617 59.602 58.100 -0.192 0.000 1.148 16 Y CB -0.494 37.869 38.460 -0.161 0.000 0.981 16 Y HN 0.181 nan 8.280 nan 0.000 0.507 17 I N 0.111 120.370 120.570 -0.518 0.000 2.151 17 I HA -0.420 3.750 4.170 0.001 0.000 0.243 17 I C 2.392 178.090 176.117 -0.698 0.000 1.080 17 I CA 1.938 62.657 61.300 -0.968 0.000 1.339 17 I CB -0.397 36.914 38.000 -1.148 0.000 1.039 17 I HN 0.178 nan 8.210 nan 0.000 0.409 18 K N 0.240 120.399 120.400 -0.400 0.000 2.057 18 K HA -0.181 4.139 4.320 0.001 0.000 0.206 18 K C 2.398 178.915 176.600 -0.139 0.000 1.050 18 K CA 1.234 57.384 56.287 -0.228 0.000 0.935 18 K CB -0.184 32.217 32.500 -0.166 0.000 0.715 18 K HN 0.011 nan 8.250 nan 0.000 0.439 19 K N 1.276 121.601 120.400 -0.124 0.000 2.103 19 K HA -0.114 4.206 4.320 0.001 0.000 0.207 19 K C 1.931 178.478 176.600 -0.088 0.000 1.048 19 K CA 1.246 57.500 56.287 -0.055 0.000 0.930 19 K CB -0.521 31.998 32.500 0.032 0.000 0.716 19 K HN 0.238 nan 8.250 nan 0.000 0.444 20 I N -0.152 120.281 120.570 -0.228 0.000 2.286 20 I HA -0.221 3.949 4.170 0.001 0.000 0.245 20 I C 2.617 178.696 176.117 -0.062 0.000 1.104 20 I CA 1.261 62.430 61.300 -0.220 0.000 1.397 20 I CB -0.318 37.397 38.000 -0.476 0.000 1.072 20 I HN 0.326 nan 8.210 nan 0.000 0.417 21 C N 0.694 119.980 119.300 -0.022 0.000 2.425 21 C HA -0.107 4.353 4.460 0.001 0.000 0.277 21 C C 2.709 177.815 174.990 0.193 0.000 1.280 21 C CA 0.515 59.613 59.018 0.134 0.000 1.744 21 C CB -0.999 26.889 27.740 0.246 0.000 1.989 21 C HN 0.447 nan 8.230 nan 0.000 0.491 22 L N 0.586 121.903 121.223 0.156 0.000 2.083 22 L HA -0.174 4.166 4.340 0.001 0.000 0.209 22 L C 2.605 179.526 176.870 0.084 0.000 1.083 22 L CA 1.606 56.541 54.840 0.158 0.000 0.752 22 L CB -0.761 41.356 42.059 0.097 0.000 0.899 22 L HN 0.431 nan 8.230 nan 0.000 0.433 23 E N -0.075 120.151 120.200 0.043 0.000 2.072 23 E HA -0.161 4.189 4.350 0.001 0.000 0.191 23 E C 1.784 178.398 176.600 0.024 0.000 0.985 23 E CA 0.854 57.267 56.400 0.022 0.000 0.801 23 E CB 0.171 29.881 29.700 0.016 0.000 0.750 23 E HN 0.278 nan 8.360 nan 0.000 0.452 24 K N 0.060 120.479 120.400 0.031 0.000 2.360 24 K HA 0.159 4.479 4.320 0.001 0.000 0.196 24 K C -0.102 176.493 176.600 -0.008 0.000 1.049 24 K CA 0.158 56.461 56.287 0.027 0.000 1.049 24 K CB 1.390 33.923 32.500 0.056 0.000 0.881 24 K HN -0.075 nan 8.250 nan 0.000 0.542 25 V N 3.873 123.768 119.914 -0.031 0.000 2.294 25 V HA 0.142 4.262 4.120 0.001 0.000 0.272 25 V C -1.842 174.207 176.094 -0.076 0.000 1.027 25 V CA -1.430 60.778 62.300 -0.153 0.000 0.823 25 V CB 1.451 33.001 31.823 -0.454 0.000 1.030 25 V HN -0.069 nan 8.190 nan 0.000 0.457 26 P HA -0.130 nan 4.420 nan 0.000 0.216 26 P C 1.195 178.514 177.300 0.033 0.000 1.150 26 P CA 1.043 64.137 63.100 -0.010 0.000 0.837 26 P CB 0.379 32.076 31.700 -0.006 0.000 0.786 27 E N -2.093 118.121 120.200 0.023 0.000 2.338 27 E HA -0.143 4.207 4.350 0.001 0.000 0.197 27 E C 0.954 177.745 176.600 0.317 0.000 1.007 27 E CA 0.827 57.312 56.400 0.140 0.000 0.849 27 E CB -0.583 29.200 29.700 0.139 0.000 0.774 27 E HN 0.415 nan 8.360 nan 0.000 0.506 28 W N 0.278 121.597 121.300 0.032 0.000 3.127 28 W HA 0.295 4.956 4.660 0.001 0.000 0.344 28 W C 1.290 177.777 176.519 -0.053 0.000 1.151 28 W CA -0.988 56.399 57.345 0.071 0.000 1.765 28 W CB -0.772 28.822 29.460 0.223 0.000 1.085 28 W HN 0.150 nan 8.180 nan 0.000 0.596 29 N N 0.217 118.970 118.700 0.088 0.000 2.381 29 N HA -0.166 4.574 4.740 0.001 0.000 0.182 29 N C 1.250 176.650 175.510 -0.184 0.000 1.025 29 N CA 1.018 54.035 53.050 -0.053 0.000 0.888 29 N CB -0.038 38.367 38.487 -0.137 0.000 0.965 29 N HN 0.257 nan 8.380 nan 0.000 0.438 30 H N -1.055 117.909 119.070 -0.177 0.000 2.512 30 H HA 0.017 4.574 4.556 0.001 0.000 0.279 30 H C 0.327 175.549 175.328 -0.177 0.000 0.999 30 H CA 0.180 56.109 56.048 -0.199 0.000 1.283 30 H CB 0.070 29.677 29.762 -0.259 0.000 1.421 30 H HN 0.098 nan 8.280 nan 0.000 0.554 31 F N 1.573 121.553 119.950 0.050 0.000 2.472 31 F HA 0.089 4.617 4.527 0.001 0.000 0.312 31 F C 1.610 177.386 175.800 -0.040 0.000 1.256 31 F CA -0.218 57.749 58.000 -0.055 0.000 1.275 31 F CB 0.384 39.272 39.000 -0.187 0.000 1.228 31 F HN -0.082 nan 8.300 nan 0.000 0.567 32 T N -2.851 111.806 114.554 0.172 0.000 2.883 32 T HA 0.383 4.734 4.350 0.001 0.000 0.284 32 T C 0.624 175.322 174.700 -0.003 0.000 1.041 32 T CA -0.679 61.458 62.100 0.062 0.000 1.007 32 T CB 1.351 70.242 68.868 0.037 0.000 1.220 32 T HN 0.409 nan 8.240 nan 0.000 0.552 33 E N 0.401 120.584 120.200 -0.028 0.000 2.209 33 E HA -0.114 4.236 4.350 0.001 0.000 0.196 33 E C 1.495 178.035 176.600 -0.101 0.000 0.993 33 E CA 1.369 57.727 56.400 -0.070 0.000 0.819 33 E CB -0.229 29.436 29.700 -0.058 0.000 0.745 33 E HN 0.576 nan 8.360 nan 0.000 0.477 34 D N 0.143 120.495 120.400 -0.080 0.000 2.263 34 D HA -0.098 4.542 4.640 0.001 0.000 0.208 34 D C 0.922 177.132 176.300 -0.151 0.000 0.971 34 D CA 0.816 54.760 54.000 -0.093 0.000 0.867 34 D CB -0.273 40.493 40.800 -0.057 0.000 0.929 34 D HN 0.295 nan 8.370 nan 0.000 0.492 35 N N -0.477 118.099 118.700 -0.206 0.000 2.463 35 N HA 0.005 4.746 4.740 0.001 0.000 0.181 35 N C -0.230 174.989 175.510 -0.484 0.000 1.078 35 N CA 0.208 53.025 53.050 -0.389 0.000 0.902 35 N CB 0.330 38.458 38.487 -0.600 0.000 0.970 35 N HN -0.004 nan 8.380 nan 0.000 0.451 36 L N 0.632 121.637 121.223 -0.364 0.000 2.334 36 L HA 0.432 4.773 4.340 0.001 0.000 0.276 36 L C -0.075 176.639 176.870 -0.259 0.000 1.014 36 L CA -0.578 54.035 54.840 -0.377 0.000 0.815 36 L CB 1.653 43.521 42.059 -0.318 0.000 1.268 36 L HN -0.059 nan 8.230 nan 0.000 0.428 37 R N 1.427 121.780 120.500 -0.246 0.000 2.589 37 R HA 0.784 5.124 4.340 0.001 0.000 0.293 37 R C -1.400 174.817 176.300 -0.138 0.000 0.963 37 R CA -0.878 55.121 56.100 -0.168 0.000 0.905 37 R CB 2.291 32.502 30.300 -0.148 0.000 1.144 37 R HN 0.303 nan 8.270 nan 0.000 0.459 38 V N 2.833 122.690 119.914 -0.096 0.000 2.448 38 V HA 0.374 4.494 4.120 0.001 0.000 0.295 38 V C -0.424 175.690 176.094 0.033 0.000 1.025 38 V CA -0.684 61.591 62.300 -0.043 0.000 0.859 38 V CB 1.674 33.441 31.823 -0.094 0.000 0.988 38 V HN 0.646 nan 8.190 nan 0.000 0.431 39 K N 3.931 124.382 120.400 0.086 0.000 2.578 39 K HA 0.437 4.758 4.320 0.001 0.000 0.250 39 K C -0.622 176.046 176.600 0.113 0.000 0.955 39 K CA -0.533 55.805 56.287 0.085 0.000 0.825 39 K CB 1.887 34.404 32.500 0.027 0.000 1.151 39 K HN 0.769 nan 8.250 nan 0.000 0.432 40 Q N 4.769 124.596 119.800 0.045 0.000 2.340 40 Q HA 0.296 4.637 4.340 0.001 0.000 0.249 40 Q C -0.429 175.475 176.000 -0.160 0.000 0.957 40 Q CA -0.539 55.107 55.803 -0.262 0.000 0.882 40 Q CB 0.730 29.235 28.738 -0.389 0.000 1.235 40 Q HN 0.664 nan 8.270 nan 0.000 0.439 41 I N 1.755 122.201 120.570 -0.206 0.000 2.433 41 I HA 0.489 4.659 4.170 0.001 0.000 0.292 41 I C -1.140 174.913 176.117 -0.106 0.000 1.001 41 I CA -0.973 60.278 61.300 -0.081 0.000 1.119 41 I CB 1.140 39.149 38.000 0.015 0.000 1.289 41 I HN 0.510 nan 8.210 nan 0.000 0.438 47 N N 0.747 119.501 118.700 0.090 0.000 2.653 47 N HA 0.529 5.269 4.740 0.001 0.000 0.294 47 N C -1.270 174.286 175.510 0.077 0.000 1.305 47 N CA -0.631 52.480 53.050 0.102 0.000 0.827 47 N CB 1.426 39.993 38.487 0.134 0.000 1.415 47 N HN 0.521 nan 8.380 nan 0.000 0.546 48 Q N 0.741 120.613 119.800 0.120 0.000 2.325 48 Q HA 0.555 4.895 4.340 0.001 0.000 0.262 48 Q C -0.819 175.275 176.000 0.156 0.000 0.968 48 Q CA -0.239 55.633 55.803 0.114 0.000 0.877 48 Q CB 1.721 30.624 28.738 0.276 0.000 1.253 48 Q HN 0.310 nan 8.270 nan 0.000 0.448 49 L N 3.160 124.335 121.223 -0.081 0.000 2.346 49 L HA 0.644 4.985 4.340 0.001 0.000 0.276 49 L C -0.901 175.827 176.870 -0.237 0.000 1.006 49 L CA -0.729 54.124 54.840 0.022 0.000 0.817 49 L CB 0.979 43.054 42.059 0.026 0.000 1.272 49 L HN 0.544 nan 8.230 nan 0.000 0.421 50 F N 0.229 120.323 119.950 0.240 0.000 2.556 50 F HA 0.311 4.838 4.527 0.001 0.000 0.314 50 F C 0.195 176.147 175.800 0.252 0.000 1.106 50 F CA -0.714 57.402 58.000 0.194 0.000 0.911 50 F CB 2.077 41.141 39.000 0.107 0.000 1.190 50 F HN 0.441 nan 8.300 nan 0.000 0.448 51 E N 2.792 123.182 120.200 0.316 0.000 2.223 51 E HA 0.481 4.831 4.350 0.001 0.000 0.282 51 E C -1.569 175.047 176.600 0.027 0.000 1.046 51 E CA -0.297 56.153 56.400 0.084 0.000 0.857 51 E CB 1.047 30.628 29.700 -0.197 0.000 1.055 51 E HN 0.465 nan 8.360 nan 0.000 0.409 52 V N 4.323 124.254 119.914 0.029 0.000 2.407 52 V HA 0.678 4.799 4.120 0.001 0.000 0.291 52 V C 0.403 176.526 176.094 0.048 0.000 1.018 52 V CA -0.338 61.983 62.300 0.036 0.000 0.842 52 V CB 1.418 33.317 31.823 0.127 0.000 0.996 52 V HN 0.800 nan 8.190 nan 0.000 0.426 53 G N 3.383 112.104 108.800 -0.131 0.000 2.725 53 G HA2 0.704 4.664 3.960 0.001 0.000 0.288 53 G HA3 0.704 4.664 3.960 0.001 0.000 0.288 53 G C -1.164 173.443 174.900 -0.487 0.000 1.399 53 G CA -1.027 43.943 45.100 -0.216 0.000 0.859 53 G HN 0.577 nan 8.290 nan 0.000 0.479 54 L N 0.862 121.734 121.223 -0.585 0.000 2.426 54 L HA 0.258 4.599 4.340 0.001 0.000 0.271 54 L C 0.853 177.482 176.870 -0.402 0.000 1.169 54 L CA -0.383 54.056 54.840 -0.667 0.000 0.836 54 L CB 0.603 42.261 42.059 -0.668 0.000 1.112 54 L HN 0.383 nan 8.230 nan 0.000 0.465 55 K N 1.024 121.193 120.400 -0.384 0.000 2.230 55 K HA -0.040 4.280 4.320 0.001 0.000 0.253 55 K C 1.100 177.585 176.600 -0.192 0.000 1.008 55 K CA -0.142 55.998 56.287 -0.246 0.000 0.910 55 K CB 0.937 33.305 32.500 -0.220 0.000 0.994 55 K HN 0.481 nan 8.250 nan 0.000 0.495 56 E N 1.115 121.240 120.200 -0.125 0.000 2.058 56 E HA -0.202 4.149 4.350 0.001 0.000 0.194 56 E C 1.685 178.246 176.600 -0.065 0.000 0.997 56 E CA 1.754 58.105 56.400 -0.082 0.000 0.801 56 E CB -0.048 29.619 29.700 -0.056 0.000 0.746 56 E HN 0.579 nan 8.360 nan 0.000 0.450 57 E N -0.449 119.710 120.200 -0.067 0.000 2.106 57 E HA -0.079 4.271 4.350 0.001 0.000 0.192 57 E C 2.257 178.840 176.600 -0.029 0.000 0.984 57 E CA 1.710 58.086 56.400 -0.041 0.000 0.806 57 E CB -0.524 29.153 29.700 -0.039 0.000 0.750 57 E HN 0.373 nan 8.360 nan 0.000 0.458 58 T N 0.037 114.539 114.554 -0.086 0.000 2.746 58 T HA -0.154 4.196 4.350 0.001 0.000 0.267 58 T C 1.792 176.499 174.700 0.013 0.000 1.039 58 T CA 1.475 63.518 62.100 -0.095 0.000 1.142 58 T CB -0.441 68.180 68.868 -0.413 0.000 0.866 58 T HN 0.318 nan 8.240 nan 0.000 0.444 59 A N 2.087 124.867 122.820 -0.065 0.000 1.972 59 A HA -0.133 4.188 4.320 0.001 0.000 0.219 59 A C 2.147 179.777 177.584 0.076 0.000 1.169 59 A CA 1.408 53.451 52.037 0.010 0.000 0.635 59 A CB -0.589 18.388 19.000 -0.037 0.000 0.810 59 A HN 0.374 nan 8.150 nan 0.000 0.446 60 N N 0.658 119.383 118.700 0.043 0.000 2.364 60 N HA -0.080 4.661 4.740 0.001 0.000 0.183 60 N C 1.026 176.554 175.510 0.029 0.000 1.022 60 N CA 1.058 54.126 53.050 0.030 0.000 0.883 60 N CB -0.343 38.150 38.487 0.010 0.000 0.965 60 N HN 0.580 nan 8.380 nan 0.000 0.438 61 N N -0.873 117.862 118.700 0.060 0.000 2.236 61 N HA 0.023 4.763 4.740 0.001 0.000 0.196 61 N C -0.610 174.739 175.510 -0.268 0.000 1.114 61 N CA 0.190 53.199 53.050 -0.068 0.000 0.859 61 N CB 0.557 39.011 38.487 -0.056 0.000 0.982 61 N HN 0.230 nan 8.380 nan 0.000 0.493 62 Y N 0.497 120.846 120.300 0.080 0.000 2.511 62 Y HA 0.291 4.842 4.550 0.001 0.000 0.356 62 Y C 0.355 176.321 175.900 0.110 0.000 1.002 62 Y CA -0.675 57.503 58.100 0.130 0.000 1.127 62 Y CB 0.005 38.606 38.460 0.235 0.000 1.137 62 Y HN -0.083 nan 8.280 nan 0.000 0.652 63 N N -0.726 118.057 118.700 0.138 0.000 2.457 63 N HA -0.107 4.634 4.740 0.001 0.000 0.180 63 N C 1.383 176.967 175.510 0.122 0.000 1.050 63 N CA 1.035 54.151 53.050 0.109 0.000 0.906 63 N CB 0.254 38.773 38.487 0.053 0.000 0.968 63 N HN 0.316 nan 8.380 nan 0.000 0.445 64 S N -0.193 115.594 115.700 0.145 0.000 2.540 64 S HA 0.238 4.708 4.470 0.001 0.000 0.218 64 S C 0.586 175.285 174.600 0.165 0.000 0.977 64 S CA -0.557 57.719 58.200 0.128 0.000 0.918 64 S CB -0.424 62.834 63.200 0.097 0.000 0.806 64 S HN 0.340 nan 8.310 nan 0.000 0.496 65 I N -0.475 120.235 120.570 0.233 0.000 3.023 65 I HA 0.603 4.774 4.170 0.001 0.000 0.312 65 I C -0.033 176.259 176.117 0.291 0.000 1.056 65 I CA -1.739 59.721 61.300 0.267 0.000 1.033 65 I CB 1.299 39.515 38.000 0.360 0.000 1.233 65 I HN -0.063 nan 8.210 nan 0.000 0.462 66 R N 0.710 121.379 120.500 0.283 0.000 2.522 66 R HA 0.139 4.480 4.340 0.001 0.000 0.284 66 R C 0.359 176.966 176.300 0.511 0.000 1.032 66 R CA 0.424 56.715 56.100 0.318 0.000 1.049 66 R CB 0.142 30.557 30.300 0.191 0.000 0.956 66 R HN 0.915 nan 8.270 nan 0.000 0.422 67 T N 0.337 115.141 114.554 0.416 0.000 3.040 67 T HA 0.208 4.558 4.350 0.001 0.000 0.250 67 T C 0.481 175.374 174.700 0.321 0.000 1.058 67 T CA -0.287 62.013 62.100 0.334 0.000 0.988 67 T CB 0.246 69.210 68.868 0.160 0.000 0.993 67 T HN 0.646 nan 8.240 nan 0.000 0.519 68 R N 0.391 121.102 120.500 0.353 0.000 2.740 68 R HA 0.706 5.046 4.340 0.001 0.000 0.273 68 R C -1.437 175.010 176.300 0.244 0.000 0.998 68 R CA -0.911 55.284 56.100 0.158 0.000 0.900 68 R CB 2.761 32.779 30.300 -0.469 0.000 1.223 68 R HN 0.230 nan 8.270 nan 0.000 0.466 69 V N -0.756 119.304 119.914 0.243 0.000 3.040 69 V HA 0.603 4.723 4.120 0.001 0.000 0.312 69 V C -1.129 175.219 176.094 0.422 0.000 1.115 69 V CA -1.125 61.325 62.300 0.249 0.000 0.998 69 V CB 2.196 34.056 31.823 0.062 0.000 1.042 69 V HN 0.525 nan 8.190 nan 0.000 0.433 70 L N 3.075 124.573 121.223 0.459 0.000 2.282 70 L HA 0.595 4.935 4.340 0.001 0.000 0.288 70 L C -1.318 175.772 176.870 0.366 0.000 1.033 70 L CA -0.290 54.839 54.840 0.482 0.000 0.807 70 L CB 1.143 43.393 42.059 0.319 0.000 1.209 70 L HN 0.933 nan 8.230 nan 0.000 0.423 71 F N 6.164 126.271 119.950 0.261 0.000 2.347 71 F HA 0.448 4.975 4.527 0.001 0.000 0.366 71 F C 0.114 176.074 175.800 0.267 0.000 1.107 71 F CA -0.631 57.507 58.000 0.229 0.000 1.058 71 F CB 0.556 39.652 39.000 0.160 0.000 1.236 71 F HN 0.565 nan 8.300 nan 0.000 0.456 72 R N 7.256 127.720 120.500 -0.062 0.000 2.294 72 R HA 0.598 4.938 4.340 0.001 0.000 0.319 72 R C -1.429 174.739 176.300 -0.220 0.000 0.984 72 R CA -0.483 55.586 56.100 -0.052 0.000 0.861 72 R CB 0.831 31.062 30.300 -0.115 0.000 1.104 72 R HN 0.761 nan 8.270 nan 0.000 0.451 73 I N 5.657 126.233 120.570 0.009 0.000 2.355 73 I HA 0.230 4.401 4.170 0.001 0.000 0.288 73 I C -0.523 175.582 176.117 -0.020 0.000 0.999 73 I CA -0.797 60.493 61.300 -0.018 0.000 1.163 73 I CB 1.183 39.345 38.000 0.271 0.000 1.316 73 I HN 0.601 nan 8.210 nan 0.000 0.454 74 Y N 3.996 124.274 120.300 -0.038 0.000 2.411 74 Y HA 0.237 4.787 4.550 0.001 0.000 0.333 74 Y C 1.536 177.422 175.900 -0.024 0.000 1.186 74 Y CA -0.769 57.305 58.100 -0.044 0.000 1.381 74 Y CB 0.538 38.944 38.460 -0.090 0.000 1.273 74 Y HN 0.641 nan 8.280 nan 0.000 0.546 75 G N 2.541 111.424 108.800 0.139 0.000 2.287 75 G HA2 -0.130 3.831 3.960 0.001 0.000 0.235 75 G HA3 -0.130 3.831 3.960 0.001 0.000 0.235 75 G C 0.874 175.756 174.900 -0.030 0.000 1.258 75 G CA -0.393 44.729 45.100 0.037 0.000 0.884 75 G HN 0.920 nan 8.290 nan 0.000 0.518 76 K N 0.547 120.880 120.400 -0.111 0.000 2.173 76 K HA -0.198 4.122 4.320 0.001 0.000 0.207 76 K C 0.881 177.231 176.600 -0.416 0.000 1.046 76 K CA 1.511 57.625 56.287 -0.289 0.000 0.929 76 K CB -0.035 32.203 32.500 -0.437 0.000 0.720 76 K HN 0.693 nan 8.250 nan 0.000 0.453 77 H N -1.184 117.849 119.070 -0.063 0.000 2.662 77 H HA 0.065 4.621 4.556 0.001 0.000 0.268 77 H C 1.298 176.527 175.328 -0.165 0.000 1.152 77 H CA -0.082 55.908 56.048 -0.097 0.000 1.072 77 H CB 0.638 30.342 29.762 -0.097 0.000 1.660 77 H HN -0.019 nan 8.280 nan 0.000 0.584 78 V N 2.105 121.946 119.914 -0.121 0.000 2.469 78 V HA -0.248 3.872 4.120 0.001 0.000 0.251 78 V C 2.083 177.899 176.094 -0.463 0.000 1.064 78 V CA 2.470 64.573 62.300 -0.329 0.000 1.066 78 V CB -0.148 31.491 31.823 -0.308 0.000 0.667 78 V HN 0.572 nan 8.190 nan 0.000 0.461 79 D N -0.959 119.292 120.400 -0.248 0.000 2.265 79 D HA -0.286 4.354 4.640 0.001 0.000 0.208 79 D C 1.679 177.924 176.300 -0.092 0.000 0.977 79 D CA 1.494 55.399 54.000 -0.159 0.000 0.871 79 D CB -0.319 40.442 40.800 -0.065 0.000 0.925 79 D HN 0.627 nan 8.370 nan 0.000 0.485 80 E N 0.081 120.232 120.200 -0.081 0.000 2.208 80 E HA -0.017 4.333 4.350 0.001 0.000 0.193 80 E C 2.327 178.936 176.600 0.014 0.000 0.988 80 E CA 0.354 56.730 56.400 -0.040 0.000 0.828 80 E CB 0.130 29.789 29.700 -0.067 0.000 0.763 80 E HN 0.408 nan 8.360 nan 0.000 0.478 81 L N -0.547 120.652 121.223 -0.040 0.000 2.168 81 L HA 0.053 4.394 4.340 0.001 0.000 0.203 81 L C 0.370 177.577 176.870 0.562 0.000 1.078 81 L CA 0.271 55.241 54.840 0.217 0.000 0.780 81 L CB 0.083 42.189 42.059 0.079 0.000 0.939 81 L HN 0.130 nan 8.230 nan 0.000 0.451 82 Y N -3.618 116.855 120.300 0.289 0.000 2.609 82 Y HA 0.348 4.899 4.550 0.001 0.000 0.336 82 Y C -0.513 175.427 175.900 0.067 0.000 1.129 82 Y CA -1.920 56.291 58.100 0.185 0.000 1.040 82 Y CB 0.110 38.660 38.460 0.151 0.000 1.310 82 Y HN -0.155 nan 8.280 nan 0.000 0.460 83 N N 1.577 120.432 118.700 0.258 0.000 2.414 83 N HA -0.046 4.694 4.740 0.001 0.000 0.268 83 N C 1.019 176.644 175.510 0.191 0.000 1.286 83 N CA 1.189 54.332 53.050 0.154 0.000 0.896 83 N CB 1.215 39.758 38.487 0.094 0.000 1.093 83 N HN 1.014 nan 8.380 nan 0.000 0.480 84 T N 1.637 116.257 114.554 0.109 0.000 2.951 84 T HA -0.041 4.310 4.350 0.001 0.000 0.268 84 T C 2.016 176.732 174.700 0.026 0.000 1.073 84 T CA 0.614 62.743 62.100 0.047 0.000 1.134 84 T CB -0.004 68.814 68.868 -0.084 0.000 0.884 84 T HN 0.483 nan 8.240 nan 0.000 0.479 85 I N 1.601 122.200 120.570 0.049 0.000 2.286 85 I HA -0.077 4.093 4.170 0.001 0.000 0.245 85 I C 3.012 179.185 176.117 0.093 0.000 1.104 85 I CA 1.117 62.468 61.300 0.085 0.000 1.397 85 I CB -0.481 37.565 38.000 0.076 0.000 1.072 85 I HN 0.272 nan 8.210 nan 0.000 0.417 86 S N 0.349 116.074 115.700 0.040 0.000 2.368 86 S HA -0.262 4.208 4.470 0.001 0.000 0.225 86 S C 2.053 176.603 174.600 -0.083 0.000 1.030 86 S CA 1.882 60.057 58.200 -0.041 0.000 0.999 86 S CB -0.275 62.880 63.200 -0.076 0.000 0.844 86 S HN 0.549 nan 8.310 nan 0.000 0.459 87 E N 0.467 120.637 120.200 -0.050 0.000 2.049 87 E HA -0.221 4.130 4.350 0.001 0.000 0.198 87 E C 1.709 178.328 176.600 0.032 0.000 1.007 87 E CA 1.913 58.251 56.400 -0.104 0.000 0.809 87 E CB -0.877 28.735 29.700 -0.147 0.000 0.749 87 E HN 0.567 nan 8.360 nan 0.000 0.450 88 F N 1.258 121.178 119.950 -0.051 0.000 2.186 88 F HA -0.034 4.493 4.527 0.001 0.000 0.299 88 F C 2.027 177.884 175.800 0.095 0.000 1.090 88 F CA 1.504 59.536 58.000 0.053 0.000 1.307 88 F CB -0.120 38.894 39.000 0.024 0.000 1.019 88 F HN 0.022 nan 8.300 nan 0.000 0.489 89 E N 0.084 120.276 120.200 -0.013 0.000 2.051 89 E HA -0.181 4.170 4.350 0.001 0.000 0.192 89 E C 2.601 179.202 176.600 0.001 0.000 0.991 89 E CA 1.643 58.027 56.400 -0.027 0.000 0.799 89 E CB -1.223 28.554 29.700 0.129 0.000 0.748 89 E HN 0.436 nan 8.360 nan 0.000 0.449 90 V N 0.388 120.229 119.914 -0.121 0.000 2.453 90 V HA -0.225 3.895 4.120 0.001 0.000 0.247 90 V C 2.264 178.324 176.094 -0.058 0.000 1.048 90 V CA 1.728 63.925 62.300 -0.173 0.000 1.049 90 V CB -0.622 30.909 31.823 -0.486 0.000 0.672 90 V HN 0.234 nan 8.190 nan 0.000 0.457 91 Y N 1.642 121.850 120.300 -0.153 0.000 2.128 91 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 91 Y C 2.494 178.260 175.900 -0.225 0.000 1.154 91 Y CA 2.501 60.510 58.100 -0.152 0.000 1.149 91 Y CB -0.443 37.976 38.460 -0.067 0.000 0.976 91 Y HN 0.265 nan 8.280 nan 0.000 0.505 92 K N -0.756 119.302 120.400 -0.569 0.000 2.063 92 K HA -0.161 4.159 4.320 0.001 0.000 0.208 92 K C 2.010 178.304 176.600 -0.510 0.000 1.048 92 K CA 2.060 57.960 56.287 -0.644 0.000 0.928 92 K CB -0.313 31.851 32.500 -0.560 0.000 0.713 92 K HN 0.332 nan 8.250 nan 0.000 0.442 93 T N 1.129 115.473 114.554 -0.350 0.000 2.737 93 T HA -0.101 4.249 4.350 0.001 0.000 0.265 93 T C 1.783 176.212 174.700 -0.451 0.000 1.038 93 T CA 1.076 62.936 62.100 -0.401 0.000 1.144 93 T CB -0.034 68.758 68.868 -0.127 0.000 0.866 93 T HN 0.087 nan 8.240 nan 0.000 0.434 94 M N 1.411 120.812 119.600 -0.331 0.000 2.108 94 M HA -0.043 4.438 4.480 0.001 0.000 0.261 94 M C 2.674 178.756 176.300 -0.364 0.000 1.066 94 M CA 1.186 56.288 55.300 -0.330 0.000 1.107 94 M CB -1.621 30.686 32.600 -0.488 0.000 1.356 94 M HN 0.254 nan 8.290 nan 0.000 0.406 95 S N 0.170 115.548 115.700 -0.537 0.000 2.368 95 S HA -0.182 4.288 4.470 0.001 0.000 0.225 95 S C 2.042 176.457 174.600 -0.309 0.000 1.030 95 S CA 1.586 59.513 58.200 -0.455 0.000 0.999 95 S CB -0.121 62.673 63.200 -0.677 0.000 0.844 95 S HN 0.460 nan 8.310 nan 0.000 0.459 96 K N -0.834 119.329 120.400 -0.395 0.000 2.063 96 K HA -0.120 4.201 4.320 0.001 0.000 0.208 96 K C 1.136 177.589 176.600 -0.247 0.000 1.048 96 K CA 1.540 57.603 56.287 -0.374 0.000 0.928 96 K CB -0.263 31.894 32.500 -0.572 0.000 0.713 96 K HN 0.469 nan 8.250 nan 0.000 0.442 97 Y N 1.123 121.338 120.300 -0.142 0.000 2.471 97 Y HA 0.116 4.666 4.550 0.001 0.000 0.286 97 Y C 0.131 175.988 175.900 -0.072 0.000 1.188 97 Y CA -0.048 57.991 58.100 -0.103 0.000 1.286 97 Y CB 0.316 38.711 38.460 -0.107 0.000 1.072 97 Y HN 0.011 nan 8.280 nan 0.000 0.517 98 K N -0.963 119.459 120.400 0.036 0.000 3.230 98 K HA -0.227 4.093 4.320 0.001 0.000 0.285 98 K C 0.641 177.263 176.600 0.038 0.000 1.196 98 K CA 0.755 57.056 56.287 0.024 0.000 0.838 98 K CB -2.212 30.313 32.500 0.041 0.000 1.262 98 K HN 0.449 nan 8.250 nan 0.000 0.492 99 I N -0.662 119.916 120.570 0.013 0.000 2.810 99 I HA 0.017 4.187 4.170 0.001 0.000 0.262 99 I C 1.203 177.301 176.117 -0.032 0.000 1.131 99 I CA 0.722 62.033 61.300 0.018 0.000 1.453 99 I CB 0.146 38.168 38.000 0.038 0.000 1.161 99 I HN 0.249 nan 8.210 nan 0.000 0.444 100 A N 0.998 123.730 122.820 -0.146 0.000 2.282 100 A HA 0.576 4.897 4.320 0.001 0.000 0.319 100 A C -2.416 175.219 177.584 0.084 0.000 1.121 100 A CA -1.472 50.560 52.037 -0.008 0.000 0.836 100 A CB -0.218 18.726 19.000 -0.093 0.000 1.146 100 A HN -0.094 nan 8.150 nan 0.000 0.494 101 P HA 0.046 nan 4.420 nan 0.000 0.264 101 P C -0.479 176.923 177.300 0.170 0.000 1.183 101 P CA 0.205 63.403 63.100 0.163 0.000 0.763 101 P CB 0.294 32.096 31.700 0.170 0.000 0.807 102 Q N 2.345 122.205 119.800 0.100 0.000 2.330 102 Q HA 0.121 4.461 4.340 0.001 0.000 0.279 102 Q C -0.533 175.548 176.000 0.135 0.000 1.024 102 Q CA -0.395 55.442 55.803 0.057 0.000 0.900 102 Q CB 0.202 28.961 28.738 0.035 0.000 1.221 102 Q HN 0.301 nan 8.270 nan 0.000 0.396 103 L N 4.788 126.073 121.223 0.102 0.000 2.360 103 L HA 0.059 4.400 4.340 0.001 0.000 0.276 103 L C -0.433 176.508 176.870 0.118 0.000 1.121 103 L CA 0.175 55.144 54.840 0.215 0.000 0.845 103 L CB 0.688 42.866 42.059 0.199 0.000 1.143 103 L HN 0.840 nan 8.230 nan 0.000 0.452 104 L N 4.190 125.484 121.223 0.118 0.000 2.269 104 L HA 0.408 4.748 4.340 0.001 0.000 0.200 104 L C 0.658 177.563 176.870 0.058 0.000 1.069 104 L CA 0.672 55.544 54.840 0.054 0.000 0.804 104 L CB -0.872 41.194 42.059 0.011 0.000 0.987 104 L HN 0.807 nan 8.230 nan 0.000 0.468 105 N N -2.811 115.940 118.700 0.085 0.000 3.261 105 N HA 0.206 4.946 4.740 0.001 0.000 0.248 105 N C -1.202 174.356 175.510 0.080 0.000 1.498 105 N CA -0.207 52.894 53.050 0.085 0.000 0.884 105 N CB 1.414 39.938 38.487 0.062 0.000 1.428 105 N HN -0.203 nan 8.380 nan 0.000 0.517 106 T N 0.397 114.979 114.554 0.047 0.000 2.924 106 T HA 0.826 5.177 4.350 0.001 0.000 0.291 106 T C -1.195 173.494 174.700 -0.018 0.000 1.045 106 T CA -0.314 61.728 62.100 -0.095 0.000 1.015 106 T CB 0.598 69.405 68.868 -0.102 0.000 1.103 106 T HN 0.350 nan 8.240 nan 0.000 0.496 107 F N -0.166 119.670 119.950 -0.191 0.000 2.715 107 F HA 0.639 5.167 4.527 0.001 0.000 0.318 107 F C -0.605 175.106 175.800 -0.148 0.000 1.141 107 F CA -1.512 56.397 58.000 -0.151 0.000 0.950 107 F CB 0.582 39.481 39.000 -0.169 0.000 1.374 107 F HN 0.210 nan 8.300 nan 0.000 0.477 108 N N 0.940 119.713 118.700 0.122 0.000 2.406 108 N HA 0.441 5.181 4.740 0.001 0.000 0.274 108 N C 0.730 176.260 175.510 0.034 0.000 1.249 108 N CA 1.178 54.251 53.050 0.038 0.000 0.951 108 N CB 0.517 39.071 38.487 0.111 0.000 1.241 108 N HN 1.127 nan 8.380 nan 0.000 0.485 109 G N 0.161 108.839 108.800 -0.204 0.000 2.229 109 G HA2 0.010 3.971 3.960 0.001 0.000 0.189 109 G HA3 0.010 3.971 3.960 0.001 0.000 0.189 109 G C 0.352 174.800 174.900 -0.754 0.000 1.000 109 G CA -0.062 44.918 45.100 -0.201 0.000 0.663 109 G HN 0.974 nan 8.290 nan 0.000 0.493 110 G N -0.581 107.256 108.800 -1.605 0.000 2.356 110 G HA2 0.754 4.714 3.960 0.001 0.000 0.281 110 G HA3 0.754 4.714 3.960 0.001 0.000 0.281 110 G C -1.023 172.685 174.900 -1.987 0.000 1.246 110 G CA 0.496 44.219 45.100 -2.296 0.000 0.889 110 G HN 1.284 nan 8.290 nan 0.000 0.486 111 R N -1.331 118.390 120.500 -1.297 0.000 2.764 111 R HA 0.787 5.128 4.340 0.001 0.000 0.270 111 R C -1.528 174.641 176.300 -0.218 0.000 1.014 111 R CA -1.023 54.745 56.100 -0.553 0.000 0.904 111 R CB 1.470 31.636 30.300 -0.224 0.000 1.236 111 R HN 0.477 nan 8.270 nan 0.000 0.466 112 I N 1.287 121.843 120.570 -0.022 0.000 2.406 112 I HA 0.373 4.543 4.170 0.001 0.000 0.290 112 I C -0.510 175.660 176.117 0.088 0.000 0.999 112 I CA -0.750 60.580 61.300 0.050 0.000 1.124 112 I CB 2.066 40.118 38.000 0.086 0.000 1.289 112 I HN 0.628 nan 8.210 nan 0.000 0.441 113 E N 4.166 124.435 120.200 0.115 0.000 2.336 113 E HA 0.283 4.634 4.350 0.001 0.000 0.267 113 E C -0.896 175.795 176.600 0.152 0.000 0.906 113 E CA -0.997 55.492 56.400 0.148 0.000 0.781 113 E CB 2.024 31.814 29.700 0.150 0.000 1.261 113 E HN 0.497 nan 8.360 nan 0.000 0.436 114 E N 1.877 122.162 120.200 0.143 0.000 2.708 114 E HA -0.149 4.202 4.350 0.001 0.000 0.260 114 E C -0.953 175.755 176.600 0.180 0.000 0.937 114 E CA 0.086 56.577 56.400 0.151 0.000 0.953 114 E CB 0.570 30.345 29.700 0.124 0.000 0.915 114 E HN 0.426 nan 8.360 nan 0.000 0.487 115 W N 7.036 128.342 121.300 0.009 0.000 2.322 115 W HA 0.271 4.932 4.660 0.001 0.000 0.307 115 W C -1.375 175.063 176.519 -0.135 0.000 1.220 115 W CA -0.668 56.630 57.345 -0.079 0.000 1.210 115 W CB 0.355 29.728 29.460 -0.144 0.000 1.223 115 W HN 0.466 nan 8.180 nan 0.000 0.511 116 L N 7.419 128.300 121.223 -0.571 0.000 2.307 116 L HA 0.288 4.629 4.340 0.001 0.000 0.282 116 L C -0.492 176.060 176.870 -0.530 0.000 1.051 116 L CA -0.905 53.728 54.840 -0.346 0.000 0.804 116 L CB 0.506 42.427 42.059 -0.230 0.000 1.197 116 L HN 0.297 nan 8.230 nan 0.000 0.431 117 Y N 1.089 121.395 120.300 0.009 0.000 2.354 117 Y HA 0.691 5.242 4.550 0.001 0.000 0.322 117 Y C 0.982 176.900 175.900 0.030 0.000 1.253 117 Y CA 0.226 58.389 58.100 0.105 0.000 1.272 117 Y CB 1.716 40.285 38.460 0.182 0.000 1.255 117 Y HN 0.784 nan 8.280 nan 0.000 0.500 118 G N 1.612 110.530 108.800 0.197 0.000 2.612 118 G HA2 -0.089 3.871 3.960 0.001 0.000 0.686 118 G HA3 -0.089 3.871 3.960 0.001 0.000 0.686 118 G C -1.945 172.975 174.900 0.035 0.000 1.274 118 G CA -1.064 44.098 45.100 0.103 0.000 0.849 118 G HN 0.506 nan 8.290 nan 0.000 0.595 119 D N 1.490 121.907 120.400 0.028 0.000 2.256 119 D HA 0.538 5.179 4.640 0.001 0.000 0.246 119 D C -2.142 174.155 176.300 -0.005 0.000 1.042 119 D CA -0.890 53.118 54.000 0.015 0.000 0.841 119 D CB 2.201 43.021 40.800 0.033 0.000 1.223 119 D HN 0.310 nan 8.370 nan 0.000 0.470 120 P HA 0.039 nan 4.420 nan 0.000 0.267 120 P C 0.230 177.532 177.300 0.003 0.000 1.200 120 P CA -0.124 62.963 63.100 -0.020 0.000 0.772 120 P CB 0.960 32.644 31.700 -0.028 0.000 0.855 121 L N 2.858 124.087 121.223 0.010 0.000 2.467 121 L HA 0.161 4.501 4.340 0.001 0.000 0.270 121 L C 1.607 178.498 176.870 0.035 0.000 1.205 121 L CA 0.149 55.007 54.840 0.030 0.000 0.828 121 L CB -0.109 41.980 42.059 0.049 0.000 1.101 121 L HN 0.349 nan 8.230 nan 0.000 0.479 122 R N 0.824 121.346 120.500 0.036 0.000 2.875 122 R HA 0.263 4.604 4.340 0.001 0.000 0.251 122 R C 0.874 177.190 176.300 0.028 0.000 1.123 122 R CA -1.044 55.076 56.100 0.034 0.000 1.064 122 R CB 0.945 31.262 30.300 0.028 0.000 1.205 122 R HN 0.435 nan 8.270 nan 0.000 0.503 123 I N 1.420 121.998 120.570 0.015 0.000 2.335 123 I HA -0.238 3.932 4.170 0.001 0.000 0.251 123 I C 1.010 177.116 176.117 -0.019 0.000 1.129 123 I CA 1.783 63.076 61.300 -0.012 0.000 1.402 123 I CB -0.282 37.700 38.000 -0.030 0.000 1.069 123 I HN 0.524 nan 8.210 nan 0.000 0.424 124 D N 0.240 120.637 120.400 -0.006 0.000 2.317 124 D HA -0.103 4.537 4.640 0.001 0.000 0.211 124 D C 1.667 177.970 176.300 0.005 0.000 0.966 124 D CA 0.647 54.643 54.000 -0.007 0.000 0.876 124 D CB -0.217 40.581 40.800 -0.003 0.000 0.927 124 D HN 0.376 nan 8.370 nan 0.000 0.519 125 D N 0.119 120.530 120.400 0.019 0.000 2.219 125 D HA -0.054 4.586 4.640 0.001 0.000 0.205 125 D C 1.774 178.106 176.300 0.053 0.000 0.970 125 D CA 0.374 54.396 54.000 0.037 0.000 0.851 125 D CB 0.054 40.883 40.800 0.048 0.000 0.943 125 D HN 0.297 nan 8.370 nan 0.000 0.488 126 L N 0.053 121.302 121.223 0.043 0.000 2.627 126 L HA 0.068 4.408 4.340 0.001 0.000 0.233 126 L C 1.861 178.732 176.870 0.001 0.000 1.144 126 L CA 0.375 55.249 54.840 0.056 0.000 0.892 126 L CB -0.027 42.018 42.059 -0.023 0.000 1.039 126 L HN -0.143 nan 8.230 nan 0.000 0.442 127 K N -0.292 120.105 120.400 -0.004 0.000 2.348 127 K HA 0.071 4.391 4.320 0.001 0.000 0.194 127 K C 0.861 177.462 176.600 0.002 0.000 1.052 127 K CA -0.111 56.164 56.287 -0.021 0.000 1.004 127 K CB 0.426 32.910 32.500 -0.025 0.000 0.873 127 K HN 0.176 nan 8.250 nan 0.000 0.523 128 N N 2.314 121.027 118.700 0.022 0.000 2.405 128 N HA 0.021 4.761 4.740 0.001 0.000 0.260 128 N C -1.986 173.551 175.510 0.045 0.000 1.152 128 N CA -1.391 51.676 53.050 0.029 0.000 0.948 128 N CB 1.006 39.511 38.487 0.031 0.000 1.111 128 N HN -0.071 nan 8.380 nan 0.000 0.485 129 P HA -0.167 nan 4.420 nan 0.000 0.216 129 P C 1.132 178.463 177.300 0.052 0.000 1.150 129 P CA 1.487 64.616 63.100 0.047 0.000 0.843 129 P CB 0.096 31.812 31.700 0.027 0.000 0.787 130 T N 0.676 115.253 114.554 0.038 0.000 2.665 130 T HA -0.130 4.221 4.350 0.001 0.000 0.268 130 T C 1.898 176.622 174.700 0.039 0.000 1.035 130 T CA 1.203 63.322 62.100 0.031 0.000 1.151 130 T CB -0.547 68.335 68.868 0.024 0.000 0.862 130 T HN 0.011 nan 8.240 nan 0.000 0.438 131 I N 0.818 121.420 120.570 0.054 0.000 2.202 131 I HA -0.051 4.120 4.170 0.001 0.000 0.242 131 I C 2.436 178.613 176.117 0.101 0.000 1.091 131 I CA 1.135 62.475 61.300 0.066 0.000 1.368 131 I CB -1.264 36.782 38.000 0.075 0.000 1.058 131 I HN 0.260 nan 8.210 nan 0.000 0.410 132 L N 0.624 121.939 121.223 0.153 0.000 2.013 132 L HA -0.256 4.084 4.340 0.001 0.000 0.212 132 L C 2.654 179.622 176.870 0.163 0.000 1.073 132 L CA 1.586 56.585 54.840 0.265 0.000 0.753 132 L CB -0.555 41.681 42.059 0.294 0.000 0.890 132 L HN 0.129 nan 8.230 nan 0.000 0.432 133 I N -0.279 120.335 120.570 0.074 0.000 2.194 133 I HA -0.279 3.891 4.170 0.001 0.000 0.246 133 I C 2.533 178.620 176.117 -0.051 0.000 1.093 133 I CA 1.611 62.906 61.300 -0.008 0.000 1.355 133 I CB -0.686 37.316 38.000 0.003 0.000 1.046 133 I HN 0.314 nan 8.210 nan 0.000 0.413 134 G N 0.655 109.444 108.800 -0.018 0.000 2.402 134 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 134 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 134 G C 1.655 176.516 174.900 -0.066 0.000 1.162 134 G CA 0.679 45.760 45.100 -0.032 0.000 0.777 134 G HN 0.339 nan 8.290 nan 0.000 0.539 135 I N 1.403 121.936 120.570 -0.061 0.000 2.202 135 I HA -0.116 4.054 4.170 0.001 0.000 0.242 135 I C 3.308 179.295 176.117 -0.217 0.000 1.091 135 I CA 0.902 62.126 61.300 -0.127 0.000 1.368 135 I CB -0.299 37.600 38.000 -0.169 0.000 1.058 135 I HN 0.221 nan 8.210 nan 0.000 0.410 136 A N 1.005 123.571 122.820 -0.422 0.000 1.997 136 A HA -0.289 4.031 4.320 0.001 0.000 0.221 136 A C 2.005 179.397 177.584 -0.321 0.000 1.172 136 A CA 2.479 54.036 52.037 -0.799 0.000 0.645 136 A CB -1.171 17.146 19.000 -1.137 0.000 0.813 136 A HN 0.560 nan 8.150 nan 0.000 0.454 137 N N -0.252 118.325 118.700 -0.205 0.000 2.080 137 N HA -0.112 4.629 4.740 0.001 0.000 0.189 137 N C 1.808 177.266 175.510 -0.086 0.000 1.036 137 N CA 1.818 54.793 53.050 -0.125 0.000 0.846 137 N CB -0.364 38.073 38.487 -0.083 0.000 1.015 137 N HN 0.466 nan 8.380 nan 0.000 0.423 138 V N -0.061 119.810 119.914 -0.071 0.000 2.392 138 V HA -0.150 3.971 4.120 0.001 0.000 0.249 138 V C 2.152 178.251 176.094 0.008 0.000 1.059 138 V CA 1.302 63.586 62.300 -0.026 0.000 1.051 138 V CB -0.883 30.915 31.823 -0.042 0.000 0.658 138 V HN 0.172 nan 8.190 nan 0.000 0.455 139 L N 2.326 123.520 121.223 -0.049 0.000 2.046 139 L HA 0.162 4.502 4.340 0.001 0.000 0.208 139 L C 2.527 179.374 176.870 -0.037 0.000 1.077 139 L CA 2.307 57.132 54.840 -0.025 0.000 0.747 139 L CB -1.424 40.617 42.059 -0.030 0.000 0.896 139 L HN 0.362 nan 8.230 nan 0.000 0.432 140 G N -1.013 107.706 108.800 -0.135 0.000 2.421 140 G HA2 -0.320 3.640 3.960 0.001 0.000 0.216 140 G HA3 -0.320 3.640 3.960 0.001 0.000 0.216 140 G C 1.736 176.595 174.900 -0.068 0.000 1.171 140 G CA 0.871 45.749 45.100 -0.370 0.000 0.775 140 G HN 0.378 nan 8.290 nan 0.000 0.543 141 K N -0.489 119.904 120.400 -0.012 0.000 2.009 141 K HA -0.154 4.166 4.320 0.001 0.000 0.210 141 K C 2.217 178.903 176.600 0.143 0.000 1.049 141 K CA 1.529 57.844 56.287 0.045 0.000 0.929 141 K CB -0.391 32.135 32.500 0.043 0.000 0.714 141 K HN 0.250 nan 8.250 nan 0.000 0.440 142 F N 1.503 121.495 119.950 0.070 0.000 2.154 142 F HA -0.243 4.285 4.527 0.001 0.000 0.301 142 F C 1.894 177.872 175.800 0.296 0.000 1.087 142 F CA 1.842 59.940 58.000 0.162 0.000 1.274 142 F CB -0.392 38.716 39.000 0.180 0.000 1.009 142 F HN 0.241 nan 8.300 nan 0.000 0.485 143 H N -1.230 117.892 119.070 0.086 0.000 2.521 143 H HA -0.101 4.455 4.556 0.001 0.000 0.286 143 H C 2.137 177.560 175.328 0.158 0.000 1.034 143 H CA 1.106 57.209 56.048 0.091 0.000 1.278 143 H CB 0.001 29.896 29.762 0.222 0.000 1.386 143 H HN 0.403 nan 8.280 nan 0.000 0.567 144 T N -0.976 113.683 114.554 0.176 0.000 3.035 144 T HA -0.105 4.245 4.350 0.001 0.000 0.268 144 T C 1.987 176.657 174.700 -0.049 0.000 1.109 144 T CA 0.339 62.442 62.100 0.005 0.000 1.119 144 T CB -0.349 68.465 68.868 -0.090 0.000 0.900 144 T HN 0.123 nan 8.240 nan 0.000 0.503 145 L N 2.939 124.105 121.223 -0.095 0.000 2.064 145 L HA -0.195 4.145 4.340 0.001 0.000 0.216 145 L C 2.684 179.477 176.870 -0.130 0.000 1.077 145 L CA 2.472 57.216 54.840 -0.160 0.000 0.766 145 L CB -0.970 40.936 42.059 -0.255 0.000 0.890 145 L HN 0.568 nan 8.230 nan 0.000 0.435 146 S N -0.581 115.093 115.700 -0.043 0.000 2.481 146 S HA -0.171 4.299 4.470 0.001 0.000 0.231 146 S C 1.875 176.484 174.600 0.015 0.000 0.996 146 S CA 0.766 58.996 58.200 0.051 0.000 0.942 146 S CB -0.547 62.820 63.200 0.280 0.000 0.768 146 S HN 0.761 nan 8.310 nan 0.000 0.520 147 R N 0.492 120.978 120.500 -0.023 0.000 2.282 147 R HA 0.369 4.709 4.340 0.001 0.000 0.195 147 R C 1.766 178.012 176.300 -0.089 0.000 0.909 147 R CA -0.007 56.062 56.100 -0.052 0.000 1.039 147 R CB -0.155 30.113 30.300 -0.054 0.000 1.015 147 R HN 0.242 nan 8.270 nan 0.000 0.513 148 K N -0.064 120.268 120.400 -0.114 0.000 2.354 148 K HA 0.226 4.546 4.320 0.001 0.000 0.194 148 K C 0.149 176.638 176.600 -0.184 0.000 1.038 148 K CA 0.041 56.247 56.287 -0.136 0.000 1.052 148 K CB 0.579 33.000 32.500 -0.131 0.000 0.861 148 K HN -0.046 nan 8.250 nan 0.000 0.535 149 R N -0.607 119.759 120.500 -0.224 0.000 2.836 149 R HA 0.231 4.571 4.340 0.001 0.000 0.269 149 R C -0.578 175.574 176.300 -0.245 0.000 1.010 149 R CA -0.539 55.366 56.100 -0.326 0.000 0.930 149 R CB 0.603 30.530 30.300 -0.621 0.000 1.218 149 R HN 0.191 nan 8.270 nan 0.000 0.473 150 H N 2.346 121.283 119.070 -0.221 0.000 3.017 150 H HA 0.417 4.974 4.556 0.001 0.000 0.276 150 H C 0.085 175.310 175.328 -0.171 0.000 1.062 150 H CA 0.145 56.105 56.048 -0.148 0.000 1.486 150 H CB -0.162 29.544 29.762 -0.093 0.000 1.507 150 H HN 0.233 nan 8.280 nan 0.000 0.508 151 L N 5.225 126.312 121.223 -0.228 0.000 2.307 151 L HA 0.316 4.657 4.340 0.001 0.000 0.284 151 L C -2.061 174.479 176.870 -0.550 0.000 1.023 151 L CA -2.021 52.571 54.840 -0.415 0.000 0.810 151 L CB 2.001 43.939 42.059 -0.201 0.000 1.231 151 L HN 0.541 nan 8.230 nan 0.000 0.423 152 P HA -0.078 nan 4.420 nan 0.000 0.256 152 P C 0.422 177.254 177.300 -0.781 0.000 1.173 152 P CA 0.304 62.750 63.100 -1.091 0.000 0.768 152 P CB 0.566 31.211 31.700 -1.758 0.000 0.758 153 E N 2.909 122.836 120.200 -0.455 0.000 2.209 153 E HA -0.254 4.097 4.350 0.001 0.000 0.196 153 E C 1.564 178.111 176.600 -0.088 0.000 0.993 153 E CA 1.361 57.651 56.400 -0.183 0.000 0.819 153 E CB -0.151 29.517 29.700 -0.052 0.000 0.745 153 E HN 0.570 nan 8.360 nan 0.000 0.477 154 H N -2.046 117.023 119.070 -0.003 0.000 2.502 154 H HA -0.052 4.504 4.556 0.001 0.000 0.283 154 H C 0.092 175.570 175.328 0.249 0.000 1.015 154 H CA 0.193 56.295 56.048 0.091 0.000 1.298 154 H CB -0.834 28.976 29.762 0.081 0.000 1.411 154 H HN 0.069 nan 8.280 nan 0.000 0.556 155 W N 3.323 124.590 121.300 -0.056 0.000 2.274 155 W HA 0.025 4.686 4.660 0.001 0.000 0.345 155 W C 0.690 177.261 176.519 0.085 0.000 1.265 155 W CA -0.442 56.951 57.345 0.080 0.000 1.293 155 W CB -0.080 29.489 29.460 0.181 0.000 1.175 155 W HN 0.119 nan 8.180 nan 0.000 0.577 156 D N 1.401 121.990 120.400 0.316 0.000 2.390 156 D HA 0.067 4.708 4.640 0.001 0.000 0.249 156 D C 0.857 177.249 176.300 0.153 0.000 1.144 156 D CA 0.067 54.171 54.000 0.174 0.000 0.880 156 D CB 0.805 41.680 40.800 0.125 0.000 1.182 156 D HN 0.124 nan 8.370 nan 0.000 0.451 157 R N 1.089 121.563 120.500 -0.043 0.000 2.334 157 R HA 0.179 4.520 4.340 0.001 0.000 0.216 157 R C 0.138 176.400 176.300 -0.063 0.000 0.905 157 R CA -0.010 55.952 56.100 -0.230 0.000 1.064 157 R CB 0.115 30.188 30.300 -0.378 0.000 1.046 157 R HN 0.358 nan 8.270 nan 0.000 0.508 158 T N 3.410 117.969 114.554 0.008 0.000 2.871 158 T HA 0.074 4.425 4.350 0.001 0.000 0.296 158 T C -2.453 172.236 174.700 -0.018 0.000 0.998 158 T CA -0.788 61.333 62.100 0.035 0.000 1.162 158 T CB 0.758 69.670 68.868 0.074 0.000 0.947 158 T HN -0.061 nan 8.240 nan 0.000 0.536 159 P HA 0.054 nan 4.420 nan 0.000 0.260 159 P C 0.498 177.600 177.300 -0.330 0.000 1.185 159 P CA -0.177 62.654 63.100 -0.448 0.000 0.763 159 P CB 0.132 31.196 31.700 -1.060 0.000 0.776 160 C N 3.267 122.395 119.300 -0.287 0.000 2.419 160 C HA -0.121 4.339 4.460 0.001 0.000 0.283 160 C C 2.455 177.281 174.990 -0.274 0.000 1.373 160 C CA 0.316 59.195 59.018 -0.233 0.000 1.781 160 C CB -1.551 26.059 27.740 -0.217 0.000 1.886 160 C HN 0.642 nan 8.230 nan 0.000 0.520 161 I N 0.690 121.062 120.570 -0.331 0.000 2.226 161 I HA -0.145 4.025 4.170 0.001 0.000 0.245 161 I C 1.932 177.990 176.117 -0.099 0.000 1.100 161 I CA 1.889 63.043 61.300 -0.243 0.000 1.374 161 I CB -0.575 37.344 38.000 -0.136 0.000 1.057 161 I HN 0.177 nan 8.210 nan 0.000 0.413 162 F N 0.976 120.925 119.950 -0.002 0.000 2.146 162 F HA -0.110 4.418 4.527 0.001 0.000 0.298 162 F C 2.443 178.206 175.800 -0.061 0.000 1.096 162 F CA 1.337 59.343 58.000 0.010 0.000 1.275 162 F CB -1.284 37.730 39.000 0.024 0.000 1.008 162 F HN 0.051 nan 8.300 nan 0.000 0.480 163 K N -0.464 119.965 120.400 0.048 0.000 2.062 163 K HA -0.065 4.256 4.320 0.001 0.000 0.205 163 K C 2.111 178.587 176.600 -0.207 0.000 1.051 163 K CA 1.184 57.443 56.287 -0.047 0.000 0.941 163 K CB -0.186 32.282 32.500 -0.053 0.000 0.719 163 K HN 0.213 nan 8.250 nan 0.000 0.440 164 M N -0.272 119.093 119.600 -0.392 0.000 2.200 164 M HA -0.096 4.385 4.480 0.001 0.000 0.265 164 M C 2.306 178.197 176.300 -0.683 0.000 1.066 164 M CA 1.177 55.946 55.300 -0.884 0.000 1.127 164 M CB -0.144 31.739 32.600 -1.194 0.000 1.379 164 M HN 0.131 nan 8.290 nan 0.000 0.420 165 M N 0.874 120.300 119.600 -0.290 0.000 2.067 165 M HA -0.199 4.282 4.480 0.001 0.000 0.260 165 M C 1.918 178.266 176.300 0.080 0.000 1.069 165 M CA 1.967 57.251 55.300 -0.027 0.000 1.117 165 M CB -0.279 32.384 32.600 0.105 0.000 1.334 165 M HN 0.086 nan 8.290 nan 0.000 0.407 166 E N -0.005 120.222 120.200 0.045 0.000 2.077 166 E HA -0.212 4.139 4.350 0.001 0.000 0.193 166 E C 2.017 178.622 176.600 0.008 0.000 0.989 166 E CA 1.704 58.136 56.400 0.052 0.000 0.800 166 E CB -0.285 29.446 29.700 0.052 0.000 0.746 166 E HN 0.531 nan 8.360 nan 0.000 0.452 167 K N -0.895 119.485 120.400 -0.033 0.000 2.057 167 K HA -0.141 4.179 4.320 0.001 0.000 0.207 167 K C 1.667 178.369 176.600 0.170 0.000 1.049 167 K CA 1.492 57.791 56.287 0.019 0.000 0.931 167 K CB -0.189 32.300 32.500 -0.019 0.000 0.714 167 K HN 0.226 nan 8.250 nan 0.000 0.440 168 W N 1.467 122.770 121.300 0.005 0.000 2.481 168 W HA 0.031 4.691 4.660 0.001 0.000 0.293 168 W C 2.020 178.482 176.519 -0.095 0.000 1.201 168 W CA 0.362 57.720 57.345 0.021 0.000 1.328 168 W CB -0.739 28.806 29.460 0.142 0.000 1.112 168 W HN 0.118 nan 8.180 nan 0.000 0.546 169 K N 0.668 121.157 120.400 0.148 0.000 2.103 169 K HA -0.209 4.112 4.320 0.001 0.000 0.207 169 K C 1.402 177.564 176.600 -0.730 0.000 1.048 169 K CA 1.733 57.873 56.287 -0.246 0.000 0.930 169 K CB -0.340 32.164 32.500 0.007 0.000 0.716 169 K HN 0.008 nan 8.250 nan 0.000 0.444 170 N N 0.853 119.200 118.700 -0.588 0.000 2.354 170 N HA -0.134 4.606 4.740 0.001 0.000 0.179 170 N C 1.756 176.867 175.510 -0.664 0.000 1.021 170 N CA 0.825 53.329 53.050 -0.910 0.000 0.887 170 N CB -0.151 38.142 38.487 -0.324 0.000 0.974 170 N HN 0.312 nan 8.380 nan 0.000 0.437 171 Q N 1.289 120.861 119.800 -0.379 0.000 2.135 171 Q HA 0.022 4.362 4.340 0.001 0.000 0.204 171 Q C 1.824 177.466 176.000 -0.596 0.000 0.981 171 Q CA 1.124 56.708 55.803 -0.365 0.000 0.856 171 Q CB -0.334 28.300 28.738 -0.174 0.000 0.902 171 Q HN 0.376 nan 8.270 nan 0.000 0.425 172 L N -0.563 120.371 121.223 -0.481 0.000 2.265 172 L HA -0.098 4.242 4.340 0.001 0.000 0.215 172 L C 1.542 178.315 176.870 -0.162 0.000 1.117 172 L CA 0.387 55.051 54.840 -0.293 0.000 0.782 172 L CB -0.584 41.372 42.059 -0.171 0.000 0.914 172 L HN 0.198 nan 8.230 nan 0.000 0.441 173 F N 0.603 120.435 119.950 -0.197 0.000 2.451 173 F HA -0.104 4.423 4.527 0.001 0.000 0.299 173 F C 2.196 177.869 175.800 -0.211 0.000 1.101 173 F CA 0.525 58.444 58.000 -0.136 0.000 1.436 173 F CB -0.898 38.044 39.000 -0.095 0.000 1.074 173 F HN 0.055 nan 8.300 nan 0.000 0.553 174 K N -0.758 119.471 120.400 -0.285 0.000 2.418 174 K HA -0.048 4.272 4.320 0.001 0.000 0.195 174 K C -0.476 175.916 176.600 -0.347 0.000 1.035 174 K CA 0.435 56.510 56.287 -0.353 0.000 1.003 174 K CB -0.124 32.078 32.500 -0.497 0.000 0.793 174 K HN 0.123 nan 8.250 nan 0.000 0.494 175 Y N 1.385 121.566 120.300 -0.198 0.000 2.404 175 Y HA 0.155 4.705 4.550 0.001 0.000 0.344 175 Y C 1.022 176.868 175.900 -0.089 0.000 0.970 175 Y CA -1.036 56.855 58.100 -0.349 0.000 1.180 175 Y CB 0.822 38.788 38.460 -0.823 0.000 1.138 175 Y HN -0.256 nan 8.280 nan 0.000 0.510 176 K N 1.661 122.139 120.400 0.129 0.000 2.098 176 K HA -0.056 4.264 4.320 0.001 0.000 0.203 176 K C 0.830 177.530 176.600 0.168 0.000 1.051 176 K CA 0.760 57.127 56.287 0.134 0.000 0.957 176 K CB -0.227 32.331 32.500 0.096 0.000 0.738 176 K HN 0.710 nan 8.250 nan 0.000 0.447 177 N N 1.504 120.337 118.700 0.222 0.000 2.466 177 N HA -0.049 4.691 4.740 0.001 0.000 0.211 177 N C 1.162 176.820 175.510 0.246 0.000 1.256 177 N CA 0.156 53.332 53.050 0.210 0.000 0.840 177 N CB -0.622 38.008 38.487 0.239 0.000 1.079 177 N HN 0.183 nan 8.380 nan 0.000 0.466 178 I N -0.004 120.718 120.570 0.253 0.000 2.439 178 I HA -0.158 4.012 4.170 0.001 0.000 0.251 178 I C 1.166 177.353 176.117 0.118 0.000 1.139 178 I CA 1.038 62.511 61.300 0.290 0.000 1.438 178 I CB 0.223 38.371 38.000 0.246 0.000 1.085 178 I HN 0.052 nan 8.210 nan 0.000 0.427 179 E N 0.987 121.193 120.200 0.010 0.000 2.409 179 E HA -0.176 4.174 4.350 0.001 0.000 0.198 179 E C 2.203 178.754 176.600 -0.080 0.000 1.024 179 E CA 1.149 57.525 56.400 -0.041 0.000 0.861 179 E CB -0.162 29.515 29.700 -0.038 0.000 0.788 179 E HN 0.487 nan 8.360 nan 0.000 0.521 180 K N 0.177 120.481 120.400 -0.161 0.000 2.148 180 K HA -0.110 4.210 4.320 0.001 0.000 0.204 180 K C 1.545 177.817 176.600 -0.546 0.000 1.050 180 K CA 1.337 57.402 56.287 -0.370 0.000 0.942 180 K CB -0.796 31.393 32.500 -0.518 0.000 0.724 180 K HN 0.299 nan 8.250 nan 0.000 0.446 181 Y N -0.917 119.238 120.300 -0.241 0.000 2.503 181 Y HA 0.227 4.778 4.550 0.001 0.000 0.277 181 Y C 0.977 176.790 175.900 -0.144 0.000 1.102 181 Y CA 0.228 58.089 58.100 -0.398 0.000 1.261 181 Y CB 0.663 38.544 38.460 -0.966 0.000 1.096 181 Y HN 0.344 nan 8.280 nan 0.000 0.546 182 N N -1.061 117.683 118.700 0.073 0.000 2.571 182 N HA 0.285 5.025 4.740 0.001 0.000 0.286 182 N C 0.335 175.888 175.510 0.073 0.000 1.138 182 N CA 0.150 53.265 53.050 0.109 0.000 0.859 182 N CB 0.402 38.995 38.487 0.176 0.000 1.414 182 N HN 0.323 nan 8.380 nan 0.000 0.529 183 C N 1.823 121.159 119.300 0.060 0.000 2.419 183 C HA 0.015 4.475 4.460 0.001 0.000 0.281 183 C C 1.654 176.681 174.990 0.061 0.000 1.336 183 C CA 1.093 60.134 59.018 0.038 0.000 1.770 183 C CB -0.399 27.361 27.740 0.033 0.000 1.929 183 C HN 0.743 nan 8.230 nan 0.000 0.509 184 D N -0.366 120.118 120.400 0.139 0.000 2.349 184 D HA 0.078 4.719 4.640 0.001 0.000 0.214 184 D C 1.830 178.269 176.300 0.232 0.000 1.063 184 D CA -0.121 53.971 54.000 0.153 0.000 0.847 184 D CB -0.140 40.785 40.800 0.208 0.000 0.933 184 D HN 0.427 nan 8.370 nan 0.000 0.513 185 I N 0.980 121.687 120.570 0.228 0.000 2.248 185 I HA -0.287 3.883 4.170 0.001 0.000 0.248 185 I C 1.728 177.980 176.117 0.224 0.000 1.107 185 I CA 1.755 63.216 61.300 0.268 0.000 1.373 185 I CB -0.184 37.871 38.000 0.091 0.000 1.055 185 I HN 0.151 nan 8.210 nan 0.000 0.418 186 H N 0.863 120.034 119.070 0.167 0.000 2.423 186 H HA -0.048 4.509 4.556 0.001 0.000 0.297 186 H C 2.292 177.676 175.328 0.094 0.000 1.075 186 H CA 1.788 57.907 56.048 0.117 0.000 1.342 186 H CB -0.687 29.118 29.762 0.072 0.000 1.395 186 H HN 0.446 nan 8.280 nan 0.000 0.530 187 K N 0.920 121.407 120.400 0.145 0.000 2.025 187 K HA -0.132 4.188 4.320 0.001 0.000 0.207 187 K C 2.110 178.719 176.600 0.014 0.000 1.049 187 K CA 1.463 57.754 56.287 0.006 0.000 0.933 187 K CB -1.259 31.148 32.500 -0.156 0.000 0.714 187 K HN 0.296 nan 8.250 nan 0.000 0.438 188 Y N 0.616 121.033 120.300 0.196 0.000 2.181 188 Y HA -0.008 4.542 4.550 0.001 0.000 0.288 188 Y C 2.279 178.371 175.900 0.320 0.000 1.146 188 Y CA 1.282 59.508 58.100 0.210 0.000 1.164 188 Y CB -0.497 38.129 38.460 0.277 0.000 0.982 188 Y HN 0.109 nan 8.280 nan 0.000 0.515 189 I N 0.436 121.281 120.570 0.459 0.000 2.163 189 I HA -0.385 3.786 4.170 0.001 0.000 0.243 189 I C 2.678 178.975 176.117 0.301 0.000 1.085 189 I CA 2.060 63.581 61.300 0.368 0.000 1.347 189 I CB -0.706 37.468 38.000 0.290 0.000 1.044 189 I HN 0.267 nan 8.210 nan 0.000 0.408 190 K N 0.250 120.783 120.400 0.222 0.000 2.063 190 K HA -0.201 4.120 4.320 0.001 0.000 0.208 190 K C 1.902 178.597 176.600 0.159 0.000 1.048 190 K CA 1.641 58.022 56.287 0.155 0.000 0.928 190 K CB -0.848 31.715 32.500 0.105 0.000 0.713 190 K HN 0.338 nan 8.250 nan 0.000 0.442 191 E N 0.794 121.100 120.200 0.176 0.000 2.153 191 E HA -0.138 4.212 4.350 0.001 0.000 0.194 191 E C 2.427 179.144 176.600 0.194 0.000 0.988 191 E CA 1.704 58.219 56.400 0.193 0.000 0.811 191 E CB -0.182 29.609 29.700 0.151 0.000 0.746 191 E HN 0.793 nan 8.360 nan 0.000 0.466 192 S N 0.958 116.788 115.700 0.216 0.000 2.387 192 S HA -0.129 4.341 4.470 0.001 0.000 0.226 192 S C 1.525 176.300 174.600 0.292 0.000 1.026 192 S CA 1.048 59.397 58.200 0.248 0.000 0.972 192 S CB -0.057 63.378 63.200 0.393 0.000 0.814 192 S HN -0.001 nan 8.310 nan 0.000 0.477 193 D N 1.860 122.399 120.400 0.231 0.000 2.117 193 D HA -0.013 4.627 4.640 0.001 0.000 0.197 193 D C 2.000 178.361 176.300 0.101 0.000 0.987 193 D CA 1.138 55.236 54.000 0.163 0.000 0.829 193 D CB -0.285 40.592 40.800 0.127 0.000 0.961 193 D HN 0.499 nan 8.370 nan 0.000 0.460 194 K N -0.230 120.203 120.400 0.056 0.000 2.044 194 K HA -0.171 4.150 4.320 0.001 0.000 0.210 194 K C 2.094 178.599 176.600 -0.158 0.000 1.049 194 K CA 0.959 57.162 56.287 -0.140 0.000 0.927 194 K CB -0.342 31.993 32.500 -0.274 0.000 0.713 194 K HN 0.130 nan 8.250 nan 0.000 0.443 195 F N 1.572 121.520 119.950 -0.002 0.000 2.146 195 F HA -0.189 4.339 4.527 0.001 0.000 0.298 195 F C 1.828 177.801 175.800 0.287 0.000 1.096 195 F CA 1.148 59.297 58.000 0.249 0.000 1.275 195 F CB 0.015 39.221 39.000 0.343 0.000 1.008 195 F HN -0.099 nan 8.300 nan 0.000 0.480 196 I N 0.851 121.561 120.570 0.233 0.000 2.252 196 I HA -0.242 3.929 4.170 0.001 0.000 0.245 196 I C 2.351 178.462 176.117 -0.009 0.000 1.102 196 I CA 1.463 62.856 61.300 0.155 0.000 1.385 196 I CB -1.438 36.698 38.000 0.226 0.000 1.064 196 I HN 0.215 nan 8.210 nan 0.000 0.414 197 K N 1.088 121.485 120.400 -0.005 0.000 2.032 197 K HA -0.252 4.068 4.320 0.001 0.000 0.209 197 K C 2.343 178.928 176.600 -0.025 0.000 1.048 197 K CA 1.634 57.899 56.287 -0.037 0.000 0.927 197 K CB -0.527 31.957 32.500 -0.027 0.000 0.712 197 K HN 0.087 nan 8.250 nan 0.000 0.441 198 F N 0.884 120.740 119.950 -0.157 0.000 2.095 198 F HA -0.205 4.322 4.527 0.001 0.000 0.298 198 F C 2.173 177.918 175.800 -0.092 0.000 1.104 198 F CA 1.902 59.839 58.000 -0.105 0.000 1.232 198 F CB -0.313 38.650 39.000 -0.061 0.000 0.987 198 F HN 0.139 nan 8.300 nan 0.000 0.475 199 M N 0.760 120.251 119.600 -0.181 0.000 2.319 199 M HA -0.082 4.398 4.480 0.001 0.000 0.265 199 M C 1.786 178.092 176.300 0.011 0.000 1.068 199 M CA 1.597 56.773 55.300 -0.207 0.000 1.118 199 M CB -0.673 31.722 32.600 -0.341 0.000 1.395 199 M HN 0.050 nan 8.290 nan 0.000 0.435 200 K N -1.258 119.134 120.400 -0.012 0.000 2.288 200 K HA -0.024 4.297 4.320 0.001 0.000 0.201 200 K C 1.632 178.197 176.600 -0.059 0.000 1.048 200 K CA 0.993 57.264 56.287 -0.027 0.000 0.956 200 K CB 0.060 32.432 32.500 -0.213 0.000 0.746 200 K HN 0.250 nan 8.250 nan 0.000 0.461 201 V N -0.299 119.531 119.914 -0.140 0.000 2.403 201 V HA -0.171 3.949 4.120 0.001 0.000 0.239 201 V C 1.770 177.743 176.094 -0.201 0.000 1.041 201 V CA 1.007 63.210 62.300 -0.161 0.000 1.051 201 V CB -0.635 31.081 31.823 -0.178 0.000 0.704 201 V HN 0.200 nan 8.190 nan 0.000 0.472 202 Y N 2.455 122.458 120.300 -0.495 0.000 2.132 202 Y HA -0.358 4.193 4.550 0.001 0.000 0.280 202 Y C 2.719 178.432 175.900 -0.312 0.000 1.193 202 Y CA 2.250 60.062 58.100 -0.480 0.000 1.157 202 Y CB -0.194 37.816 38.460 -0.750 0.000 0.966 202 Y HN 0.396 nan 8.280 nan 0.000 0.511 203 S N -0.980 114.626 115.700 -0.156 0.000 2.522 203 S HA -0.057 4.414 4.470 0.001 0.000 0.227 203 S C 1.595 176.103 174.600 -0.153 0.000 0.986 203 S CA 0.650 58.685 58.200 -0.274 0.000 0.929 203 S CB -0.279 62.613 63.200 -0.513 0.000 0.769 203 S HN 0.503 nan 8.310 nan 0.000 0.529 204 K N 1.453 121.784 120.400 -0.115 0.000 2.432 204 K HA 0.194 4.515 4.320 0.001 0.000 0.196 204 K C 0.773 177.316 176.600 -0.095 0.000 1.038 204 K CA 0.028 56.278 56.287 -0.062 0.000 0.986 204 K CB -0.068 32.403 32.500 -0.047 0.000 0.782 204 K HN 0.314 nan 8.250 nan 0.000 0.485 205 S N 1.942 117.537 115.700 -0.176 0.000 2.558 205 S HA -0.114 4.357 4.470 0.001 0.000 0.291 205 S C 0.062 174.596 174.600 -0.110 0.000 1.306 205 S CA -0.165 57.929 58.200 -0.178 0.000 1.056 205 S CB 0.291 63.304 63.200 -0.311 0.000 0.836 205 S HN 0.132 nan 8.310 nan 0.000 0.504 206 D N 3.642 123.999 120.400 -0.071 0.000 2.600 206 D HA 0.176 4.816 4.640 0.001 0.000 0.226 206 D C -0.678 175.606 176.300 -0.027 0.000 1.119 206 D CA 0.170 54.151 54.000 -0.031 0.000 1.051 206 D CB -1.064 39.725 40.800 -0.018 0.000 1.106 206 D HN 0.467 nan 8.370 nan 0.000 0.491 207 N N 1.206 119.888 118.700 -0.030 0.000 2.242 207 N HA 0.184 4.925 4.740 0.001 0.000 0.292 207 N C 0.596 176.127 175.510 0.036 0.000 1.125 207 N CA -0.750 52.294 53.050 -0.009 0.000 0.783 207 N CB 2.001 40.455 38.487 -0.056 0.000 1.558 207 N HN -0.038 nan 8.380 nan 0.000 0.472 208 L N 2.013 123.280 121.223 0.073 0.000 2.083 208 L HA 0.033 4.373 4.340 0.001 0.000 0.209 208 L C 1.926 178.853 176.870 0.094 0.000 1.083 208 L CA 1.783 56.694 54.840 0.117 0.000 0.752 208 L CB -0.581 41.572 42.059 0.156 0.000 0.899 208 L HN 0.821 nan 8.230 nan 0.000 0.433 209 A N -0.803 122.060 122.820 0.072 0.000 2.019 209 A HA -0.172 4.148 4.320 0.001 0.000 0.219 209 A C 1.903 179.537 177.584 0.082 0.000 1.164 209 A CA 1.663 53.740 52.037 0.066 0.000 0.644 209 A CB -0.632 18.414 19.000 0.077 0.000 0.805 209 A HN 0.583 nan 8.150 nan 0.000 0.449 210 N N -0.016 118.717 118.700 0.054 0.000 2.463 210 N HA -0.011 4.729 4.740 0.001 0.000 0.181 210 N C 0.020 175.678 175.510 0.246 0.000 1.078 210 N CA 0.530 53.616 53.050 0.060 0.000 0.902 210 N CB -0.460 37.991 38.487 -0.060 0.000 0.970 210 N HN 0.309 nan 8.380 nan 0.000 0.451 211 T N 2.007 116.670 114.554 0.181 0.000 2.871 211 T HA 0.063 4.413 4.350 0.001 0.000 0.296 211 T C 0.845 175.658 174.700 0.190 0.000 0.998 211 T CA 0.110 62.321 62.100 0.185 0.000 1.162 211 T CB 0.398 69.380 68.868 0.189 0.000 0.947 211 T HN 0.048 nan 8.240 nan 0.000 0.536 212 I N 4.853 125.523 120.570 0.167 0.000 2.421 212 I HA 0.269 4.440 4.170 0.001 0.000 0.291 212 I C 0.559 176.766 176.117 0.150 0.000 1.089 212 I CA -0.231 61.127 61.300 0.097 0.000 1.354 212 I CB 0.120 38.142 38.000 0.037 0.000 1.413 212 I HN 0.393 nan 8.210 nan 0.000 0.513 213 V N 3.568 123.536 119.914 0.091 0.000 3.074 213 V HA 0.496 4.617 4.120 0.001 0.000 0.314 213 V C -0.598 175.503 176.094 0.011 0.000 1.117 213 V CA -1.082 61.270 62.300 0.086 0.000 1.014 213 V CB 1.921 33.668 31.823 -0.126 0.000 1.057 213 V HN 0.473 nan 8.190 nan 0.000 0.438 214 F N 2.317 122.120 119.950 -0.246 0.000 2.487 214 F HA 0.515 5.043 4.527 0.001 0.000 0.364 214 F C 0.411 176.096 175.800 -0.191 0.000 1.126 214 F CA 0.072 57.783 58.000 -0.481 0.000 1.135 214 F CB -0.257 38.374 39.000 -0.615 0.000 1.127 214 F HN 0.677 nan 8.300 nan 0.000 0.559 215 C N 5.804 124.827 119.300 -0.461 0.000 2.364 215 C HA 0.151 4.612 4.460 0.001 0.000 0.356 215 C C 1.929 176.979 174.990 0.101 0.000 1.201 215 C CA -0.544 58.475 59.018 0.002 0.000 2.227 215 C CB 1.067 28.788 27.740 -0.032 0.000 2.387 215 C HN 0.863 nan 8.230 nan 0.000 0.546 216 H N 1.851 121.114 119.070 0.321 0.000 2.357 216 H HA -0.071 4.485 4.556 0.001 0.000 0.301 216 H C 0.896 176.247 175.328 0.038 0.000 1.082 216 H CA 2.188 58.312 56.048 0.126 0.000 1.342 216 H CB 0.167 29.882 29.762 -0.078 0.000 1.389 216 H HN 0.810 nan 8.280 nan 0.000 0.511 217 N N 0.407 119.237 118.700 0.216 0.000 2.936 217 N HA -0.213 4.527 4.740 0.001 0.000 0.236 217 N C -0.513 175.181 175.510 0.308 0.000 0.930 217 N CA 1.520 54.684 53.050 0.190 0.000 0.966 217 N CB -1.409 37.128 38.487 0.084 0.000 1.090 217 N HN 0.539 nan 8.380 nan 0.000 0.592 218 D N 0.234 120.871 120.400 0.394 0.000 3.216 218 D HA 0.256 4.896 4.640 0.001 0.000 0.348 218 D C -0.453 175.856 176.300 0.015 0.000 1.407 218 D CA -0.224 53.855 54.000 0.132 0.000 0.744 218 D CB -0.108 40.740 40.800 0.081 0.000 1.264 218 D HN 0.164 nan 8.370 nan 0.000 0.543 219 L N 1.823 123.010 121.223 -0.061 0.000 2.453 219 L HA 0.321 4.661 4.340 0.001 0.000 0.272 219 L C 0.344 177.171 176.870 -0.071 0.000 1.182 219 L CA 0.640 55.349 54.840 -0.218 0.000 0.858 219 L CB 0.671 42.646 42.059 -0.140 0.000 1.120 219 L HN 0.316 nan 8.230 nan 0.000 0.474 220 Q N 0.477 120.249 119.800 -0.046 0.000 2.903 220 Q HA 0.124 4.465 4.340 0.001 0.000 0.277 220 Q C -0.371 175.648 176.000 0.032 0.000 0.933 220 Q CA -0.827 54.992 55.803 0.027 0.000 0.822 220 Q CB 0.748 29.446 28.738 -0.068 0.000 1.693 220 Q HN 0.418 nan 8.270 nan 0.000 0.447 221 E N 1.577 121.826 120.200 0.081 0.000 2.108 221 E HA -0.293 4.058 4.350 0.001 0.000 0.203 221 E C 1.139 177.743 176.600 0.007 0.000 1.022 221 E CA 2.610 59.053 56.400 0.071 0.000 0.823 221 E CB -0.318 29.424 29.700 0.069 0.000 0.744 221 E HN 0.795 nan 8.360 nan 0.000 0.456 222 N N -0.039 118.649 118.700 -0.019 0.000 2.461 222 N HA -0.051 4.689 4.740 0.001 0.000 0.188 222 N C 0.339 175.795 175.510 -0.090 0.000 1.134 222 N CA 0.465 53.483 53.050 -0.054 0.000 0.878 222 N CB 0.004 38.454 38.487 -0.061 0.000 0.972 222 N HN 0.010 nan 8.380 nan 0.000 0.456 223 N N 0.012 118.645 118.700 -0.112 0.000 2.251 223 N HA 0.267 5.007 4.740 0.001 0.000 0.217 223 N C -0.797 174.606 175.510 -0.178 0.000 1.124 223 N CA 0.006 52.969 53.050 -0.146 0.000 0.843 223 N CB 0.750 39.133 38.487 -0.174 0.000 1.024 223 N HN 0.362 nan 8.380 nan 0.000 0.501 224 I N 1.017 121.514 120.570 -0.122 0.000 2.478 224 I HA 0.311 4.482 4.170 0.001 0.000 0.287 224 I C -0.346 175.733 176.117 -0.063 0.000 1.042 224 I CA -1.165 60.070 61.300 -0.109 0.000 1.067 224 I CB 1.977 39.919 38.000 -0.097 0.000 1.233 224 I HN -0.222 nan 8.210 nan 0.000 0.431 225 I N 1.742 122.278 120.570 -0.055 0.000 2.493 225 I HA 0.604 4.774 4.170 0.001 0.000 0.298 225 I C -0.509 175.599 176.117 -0.015 0.000 0.998 225 I CA -0.544 60.733 61.300 -0.038 0.000 1.137 225 I CB 1.571 39.537 38.000 -0.057 0.000 1.310 225 I HN 0.704 nan 8.210 nan 0.000 0.445 226 N N 3.590 122.290 118.700 -0.000 0.000 2.527 226 N HA 0.474 5.214 4.740 0.001 0.000 0.236 226 N C 0.039 175.567 175.510 0.031 0.000 0.999 226 N CA 0.149 53.208 53.050 0.015 0.000 0.935 226 N CB 1.029 39.528 38.487 0.019 0.000 1.132 226 N HN 1.133 nan 8.380 nan 0.000 0.511 230 C N -0.969 118.347 119.300 0.026 0.000 3.216 230 C HA 0.749 5.210 4.460 0.001 0.000 0.346 230 C C -0.953 174.045 174.990 0.014 0.000 1.384 230 C CA -1.164 57.865 59.018 0.018 0.000 1.208 230 C CB 0.042 27.793 27.740 0.018 0.000 1.483 230 C HN 0.700 nan 8.230 nan 0.000 0.453 231 L N 1.741 122.966 121.223 0.003 0.000 2.349 231 L HA 0.596 4.936 4.340 0.001 0.000 0.275 231 L C 0.541 177.404 176.870 -0.010 0.000 1.115 231 L CA 0.138 54.972 54.840 -0.009 0.000 0.820 231 L CB 0.627 42.672 42.059 -0.025 0.000 1.135 231 L HN 0.712 nan 8.230 nan 0.000 0.445 232 R N 3.041 123.532 120.500 -0.016 0.000 2.621 232 R HA 0.586 4.927 4.340 0.001 0.000 0.292 232 R C -1.128 175.149 176.300 -0.038 0.000 0.969 232 R CA -0.847 55.250 56.100 -0.004 0.000 0.887 232 R CB 2.173 32.485 30.300 0.020 0.000 1.180 232 R HN 0.493 nan 8.270 nan 0.000 0.450 233 L N 4.886 126.088 121.223 -0.034 0.000 2.395 233 L HA 0.551 4.891 4.340 0.001 0.000 0.269 233 L C 0.275 177.163 176.870 0.031 0.000 1.133 233 L CA -0.442 54.325 54.840 -0.121 0.000 0.812 233 L CB 0.677 42.584 42.059 -0.253 0.000 1.125 233 L HN 0.592 nan 8.230 nan 0.000 0.452 234 I N -2.555 117.961 120.570 -0.089 0.000 3.264 234 I HA 0.585 4.755 4.170 0.001 0.000 0.315 234 I C -1.265 174.811 176.117 -0.069 0.000 1.154 234 I CA -0.902 60.421 61.300 0.039 0.000 0.962 234 I CB 2.086 40.095 38.000 0.014 0.000 1.265 234 I HN 0.421 nan 8.210 nan 0.000 0.463 235 D N 1.610 122.032 120.400 0.038 0.000 2.990 235 D HA -0.200 4.440 4.640 0.001 0.000 0.245 235 D C -0.376 175.798 176.300 -0.209 0.000 1.120 235 D CA 0.958 54.945 54.000 -0.022 0.000 0.838 235 D CB -1.170 39.619 40.800 -0.018 0.000 1.000 235 D HN 0.567 nan 8.370 nan 0.000 0.420 236 F N 0.474 120.345 119.950 -0.133 0.000 2.693 236 F HA 0.032 4.559 4.527 0.001 0.000 0.303 236 F C 2.198 177.819 175.800 -0.298 0.000 1.143 236 F CA 0.013 57.851 58.000 -0.270 0.000 1.389 236 F CB 0.168 39.136 39.000 -0.054 0.000 1.060 236 F HN 0.128 nan 8.300 nan 0.000 0.535 237 E N -0.259 119.781 120.200 -0.268 0.000 2.209 237 E HA -0.264 4.086 4.350 0.001 0.000 0.196 237 E C 0.792 176.898 176.600 -0.824 0.000 0.993 237 E CA 1.710 57.733 56.400 -0.628 0.000 0.819 237 E CB -0.764 28.450 29.700 -0.810 0.000 0.745 237 E HN 0.516 nan 8.360 nan 0.000 0.477 238 Y N 1.932 122.075 120.300 -0.260 0.000 2.458 238 Y HA 0.133 4.684 4.550 0.001 0.000 0.256 238 Y C 1.133 176.908 175.900 -0.208 0.000 1.159 238 Y CA -0.029 57.973 58.100 -0.165 0.000 1.261 238 Y CB 0.406 38.902 38.460 0.059 0.000 1.119 238 Y HN -0.030 nan 8.280 nan 0.000 0.524 239 S N 0.366 115.981 115.700 -0.141 0.000 2.564 239 S HA 0.674 5.145 4.470 0.001 0.000 0.278 239 S C 0.328 174.635 174.600 -0.487 0.000 1.333 239 S CA 0.227 58.283 58.200 -0.241 0.000 1.048 239 S CB 1.313 64.539 63.200 0.043 0.000 0.900 239 S HN 0.431 nan 8.310 nan 0.000 0.505 240 G N 1.068 109.328 108.800 -0.900 0.000 2.368 240 G HA2 0.437 4.398 3.960 0.001 0.000 0.293 240 G HA3 0.437 4.398 3.960 0.001 0.000 0.293 240 G C -1.174 173.253 174.900 -0.788 0.000 1.467 240 G CA -1.161 43.401 45.100 -0.897 0.000 0.804 240 G HN 0.557 nan 8.290 nan 0.000 0.535 241 F N 1.375 121.160 119.950 -0.274 0.000 2.623 241 F HA 0.416 4.943 4.527 0.001 0.000 0.383 241 F C 0.956 176.592 175.800 -0.273 0.000 1.077 241 F CA 0.715 58.623 58.000 -0.154 0.000 1.268 241 F CB 0.641 39.644 39.000 0.006 0.000 1.053 241 F HN 0.471 nan 8.300 nan 0.000 0.571 242 N N 1.526 120.144 118.700 -0.137 0.000 3.127 242 N HA 0.283 5.023 4.740 0.001 0.000 0.239 242 N C -1.357 173.970 175.510 -0.305 0.000 1.407 242 N CA -1.013 51.827 53.050 -0.350 0.000 0.891 242 N CB 0.793 39.127 38.487 -0.254 0.000 1.447 242 N HN 0.212 nan 8.380 nan 0.000 0.507 243 F N 2.069 121.975 119.950 -0.073 0.000 2.538 243 F HA 0.159 4.686 4.527 0.001 0.000 0.371 243 F C 2.283 178.049 175.800 -0.057 0.000 1.087 243 F CA -0.355 57.618 58.000 -0.045 0.000 1.250 243 F CB 0.552 39.535 39.000 -0.028 0.000 1.110 243 F HN 0.453 nan 8.300 nan 0.000 0.570 244 L N 3.488 124.767 121.223 0.095 0.000 2.051 244 L HA -0.299 4.041 4.340 0.001 0.000 0.214 244 L C 2.268 179.179 176.870 0.069 0.000 1.076 244 L CA 1.958 56.787 54.840 -0.018 0.000 0.758 244 L CB -0.385 41.634 42.059 -0.065 0.000 0.890 244 L HN 0.777 nan 8.230 nan 0.000 0.433 245 A N -1.409 121.455 122.820 0.073 0.000 2.066 245 A HA -0.140 4.180 4.320 0.001 0.000 0.218 245 A C 2.212 179.813 177.584 0.030 0.000 1.157 245 A CA 1.688 53.736 52.037 0.018 0.000 0.670 245 A CB -0.840 18.190 19.000 0.051 0.000 0.804 245 A HN 0.542 nan 8.150 nan 0.000 0.453 246 T N -0.277 114.340 114.554 0.105 0.000 2.720 246 T HA -0.153 4.197 4.350 0.001 0.000 0.268 246 T C 1.718 176.458 174.700 0.067 0.000 1.037 246 T CA 1.862 64.022 62.100 0.100 0.000 1.144 246 T CB -0.371 68.579 68.868 0.136 0.000 0.864 246 T HN 0.494 nan 8.240 nan 0.000 0.444 247 D N 0.401 120.860 120.400 0.099 0.000 2.117 247 D HA -0.001 4.639 4.640 0.001 0.000 0.197 247 D C 2.036 178.346 176.300 0.016 0.000 0.987 247 D CA 0.774 54.852 54.000 0.130 0.000 0.829 247 D CB -0.232 40.760 40.800 0.319 0.000 0.961 247 D HN 0.432 nan 8.370 nan 0.000 0.460 248 I N 0.484 120.992 120.570 -0.103 0.000 2.315 248 I HA -0.201 3.970 4.170 0.001 0.000 0.248 248 I C 2.476 178.321 176.117 -0.453 0.000 1.117 248 I CA 0.769 61.832 61.300 -0.395 0.000 1.404 248 I CB -0.305 37.342 38.000 -0.587 0.000 1.071 248 I HN -0.069 nan 8.210 nan 0.000 0.419 249 A N 1.720 124.405 122.820 -0.225 0.000 1.869 249 A HA -0.287 4.034 4.320 0.001 0.000 0.218 249 A C 2.116 179.678 177.584 -0.036 0.000 1.203 249 A CA 2.398 54.381 52.037 -0.091 0.000 0.638 249 A CB -0.913 18.076 19.000 -0.018 0.000 0.831 249 A HN 0.452 nan 8.150 nan 0.000 0.450 250 N N -1.127 117.570 118.700 -0.004 0.000 2.069 250 N HA -0.175 4.565 4.740 0.001 0.000 0.191 250 N C 1.542 177.053 175.510 0.002 0.000 1.031 250 N CA 1.799 54.857 53.050 0.013 0.000 0.852 250 N CB -0.654 37.861 38.487 0.047 0.000 1.018 250 N HN 0.588 nan 8.380 nan 0.000 0.423 251 F N 1.320 121.182 119.950 -0.146 0.000 2.113 251 F HA -0.106 4.421 4.527 0.001 0.000 0.297 251 F C 2.024 177.802 175.800 -0.037 0.000 1.103 251 F CA 1.058 58.975 58.000 -0.138 0.000 1.248 251 F CB -0.340 38.540 39.000 -0.200 0.000 0.999 251 F HN -0.177 nan 8.300 nan 0.000 0.475 252 F N 0.877 120.575 119.950 -0.420 0.000 2.069 252 F HA -0.244 4.283 4.527 0.001 0.000 0.298 252 F C 2.550 178.132 175.800 -0.364 0.000 1.113 252 F CA 0.842 58.511 58.000 -0.552 0.000 1.214 252 F CB -1.476 37.326 39.000 -0.330 0.000 0.978 252 F HN -0.016 nan 8.300 nan 0.000 0.474 253 I N 0.141 120.798 120.570 0.144 0.000 2.185 253 I HA -0.267 3.904 4.170 0.001 0.000 0.246 253 I C 2.092 178.236 176.117 0.045 0.000 1.088 253 I CA 1.549 62.972 61.300 0.205 0.000 1.347 253 I CB -1.078 36.982 38.000 0.100 0.000 1.041 253 I HN 0.189 nan 8.210 nan 0.000 0.415 254 E N 0.353 120.489 120.200 -0.106 0.000 2.482 254 E HA -0.091 4.259 4.350 0.001 0.000 0.196 254 E C 1.961 178.433 176.600 -0.214 0.000 1.047 254 E CA 1.044 57.368 56.400 -0.127 0.000 0.869 254 E CB -0.109 29.530 29.700 -0.103 0.000 0.836 254 E HN 0.617 nan 8.360 nan 0.000 0.520 255 T N -1.677 112.678 114.554 -0.331 0.000 3.007 255 T HA -0.079 4.271 4.350 0.001 0.000 0.270 255 T C 1.840 176.439 174.700 -0.170 0.000 1.107 255 T CA 1.205 63.102 62.100 -0.337 0.000 1.118 255 T CB -0.092 68.472 68.868 -0.506 0.000 0.889 255 T HN 0.089 nan 8.240 nan 0.000 0.506 256 S N 0.122 115.776 115.700 -0.077 0.000 2.539 256 S HA 0.415 4.885 4.470 0.001 0.000 0.221 256 S C 0.260 174.836 174.600 -0.041 0.000 0.987 256 S CA -0.842 57.347 58.200 -0.019 0.000 0.929 256 S CB -0.346 62.901 63.200 0.080 0.000 0.832 256 S HN 0.549 nan 8.310 nan 0.000 0.492 257 I N 2.071 122.587 120.570 -0.091 0.000 2.433 257 I HA 0.499 4.669 4.170 0.001 0.000 0.292 257 I C -1.167 174.756 176.117 -0.323 0.000 1.001 257 I CA -0.678 60.515 61.300 -0.178 0.000 1.119 257 I CB 1.760 39.645 38.000 -0.192 0.000 1.289 257 I HN -0.018 nan 8.210 nan 0.000 0.438 258 D N 4.881 125.098 120.400 -0.305 0.000 2.408 258 D HA 0.276 4.916 4.640 0.001 0.000 0.243 258 D C -0.453 175.695 176.300 -0.254 0.000 1.075 258 D CA -0.324 53.541 54.000 -0.227 0.000 0.832 258 D CB 1.049 41.796 40.800 -0.088 0.000 1.162 258 D HN 0.381 nan 8.370 nan 0.000 0.515 259 Y N 1.350 121.697 120.300 0.079 0.000 2.485 259 Y HA 0.133 4.683 4.550 0.001 0.000 0.260 259 Y C 2.062 178.021 175.900 0.098 0.000 1.173 259 Y CA -0.222 57.942 58.100 0.107 0.000 1.252 259 Y CB 0.581 39.039 38.460 -0.003 0.000 1.123 259 Y HN 0.280 nan 8.280 nan 0.000 0.524 260 S N -0.561 115.235 115.700 0.160 0.000 2.522 260 S HA -0.022 4.449 4.470 0.001 0.000 0.227 260 S C 0.809 175.473 174.600 0.107 0.000 0.986 260 S CA 0.022 58.292 58.200 0.116 0.000 0.929 260 S CB -0.235 63.004 63.200 0.066 0.000 0.769 260 S HN 0.051 nan 8.310 nan 0.000 0.529 261 V N 3.991 123.965 119.914 0.099 0.000 2.452 261 V HA -0.022 4.098 4.120 0.001 0.000 0.286 261 V C 1.284 177.431 176.094 0.089 0.000 0.995 261 V CA 0.477 62.797 62.300 0.033 0.000 1.116 261 V CB 0.230 32.021 31.823 -0.053 0.000 0.954 261 V HN 0.554 nan 8.190 nan 0.000 0.473 262 S N 2.098 117.823 115.700 0.041 0.000 2.605 262 S HA 0.384 4.854 4.470 0.001 0.000 0.217 262 S C 0.711 175.310 174.600 -0.002 0.000 0.958 262 S CA 0.263 58.535 58.200 0.120 0.000 0.919 262 S CB -0.091 63.161 63.200 0.087 0.000 0.780 262 S HN 1.065 nan 8.310 nan 0.000 0.507 263 S N 0.384 115.873 115.700 -0.352 0.000 2.595 263 S HA 0.606 5.077 4.470 0.001 0.000 0.281 263 S C -0.693 173.151 174.600 -1.259 0.000 1.117 263 S CA -1.023 56.792 58.200 -0.642 0.000 0.873 263 S CB 0.409 63.439 63.200 -0.282 0.000 1.108 263 S HN 0.353 nan 8.310 nan 0.000 0.477 264 Y N 3.420 122.927 120.300 -1.321 0.000 2.895 264 Y HA 0.217 4.768 4.550 0.001 0.000 0.334 264 Y C -1.149 174.406 175.900 -0.575 0.000 1.261 264 Y CA -0.147 57.410 58.100 -0.905 0.000 1.560 264 Y CB 0.730 38.993 38.460 -0.329 0.000 1.253 264 Y HN 0.488 nan 8.280 nan 0.000 0.582 265 P HA 0.080 nan 4.420 nan 0.000 0.257 265 P C -0.357 176.621 177.300 -0.536 0.000 1.325 265 P CA 0.216 62.489 63.100 -1.379 0.000 0.850 265 P CB -0.283 30.556 31.700 -1.435 0.000 1.324 266 F N -2.325 117.397 119.950 -0.380 0.000 2.840 266 F HA -0.235 4.292 4.527 0.001 0.000 0.310 266 F C 0.328 176.201 175.800 0.123 0.000 0.688 266 F CA 0.656 58.620 58.000 -0.061 0.000 1.286 266 F CB -2.840 36.224 39.000 0.106 0.000 1.612 266 F HN 0.104 nan 8.300 nan 0.000 0.335 267 F N -1.092 118.820 119.950 -0.065 0.000 2.626 267 F HA 0.857 5.385 4.527 0.001 0.000 0.311 267 F C -0.745 174.986 175.800 -0.114 0.000 1.088 267 F CA -1.600 56.379 58.000 -0.035 0.000 0.949 267 F CB 1.832 40.851 39.000 0.032 0.000 1.322 267 F HN -0.169 nan 8.300 nan 0.000 0.461 268 E N 1.898 122.104 120.200 0.010 0.000 2.272 268 E HA 0.668 5.018 4.350 0.001 0.000 0.269 268 E C -1.939 174.699 176.600 0.064 0.000 0.877 268 E CA -0.511 55.856 56.400 -0.056 0.000 0.755 268 E CB 1.975 31.620 29.700 -0.092 0.000 1.192 268 E HN 0.756 nan 8.360 nan 0.000 0.422 269 I N 3.074 123.689 120.570 0.075 0.000 2.406 269 I HA 0.366 4.537 4.170 0.001 0.000 0.290 269 I C -0.958 175.161 176.117 0.004 0.000 0.999 269 I CA -0.740 60.597 61.300 0.062 0.000 1.124 269 I CB 1.845 39.915 38.000 0.116 0.000 1.289 269 I HN 0.431 nan 8.210 nan 0.000 0.441 270 D N 5.373 125.767 120.400 -0.010 0.000 2.389 270 D HA 0.256 4.897 4.640 0.001 0.000 0.256 270 D C 0.561 176.853 176.300 -0.013 0.000 1.239 270 D CA -0.489 53.499 54.000 -0.020 0.000 0.925 270 D CB 1.237 42.021 40.800 -0.028 0.000 1.145 270 D HN 0.296 nan 8.370 nan 0.000 0.542 271 K N 1.296 121.681 120.400 -0.024 0.000 2.211 271 K HA -0.098 4.222 4.320 0.001 0.000 0.204 271 K C 1.426 178.019 176.600 -0.012 0.000 1.047 271 K CA 1.051 57.318 56.287 -0.034 0.000 0.935 271 K CB 0.272 32.725 32.500 -0.078 0.000 0.728 271 K HN 0.296 nan 8.250 nan 0.000 0.452 272 K N 0.587 120.976 120.400 -0.017 0.000 2.439 272 K HA -0.046 4.275 4.320 0.001 0.000 0.197 272 K C 1.416 178.015 176.600 -0.002 0.000 1.041 272 K CA 0.718 56.997 56.287 -0.013 0.000 0.970 272 K CB 0.136 32.622 32.500 -0.023 0.000 0.773 272 K HN 0.090 nan 8.250 nan 0.000 0.479 273 K N 0.180 120.581 120.400 0.001 0.000 2.393 273 K HA 0.012 4.333 4.320 0.001 0.000 0.193 273 K C -0.100 176.479 176.600 -0.035 0.000 1.026 273 K CA -0.252 56.021 56.287 -0.024 0.000 1.064 273 K CB 0.204 32.681 32.500 -0.038 0.000 0.833 273 K HN 0.028 nan 8.250 nan 0.000 0.521 274 Y N 2.405 122.634 120.300 -0.119 0.000 2.805 274 Y HA -0.126 4.424 4.550 0.001 0.000 0.331 274 Y C 0.498 176.290 175.900 -0.179 0.000 1.241 274 Y CA -0.300 57.711 58.100 -0.148 0.000 1.546 274 Y CB 0.065 38.447 38.460 -0.129 0.000 1.248 274 Y HN 0.049 nan 8.280 nan 0.000 0.559 275 I N 6.014 126.113 120.570 -0.786 0.000 2.996 275 I HA -0.105 4.066 4.170 0.001 0.000 0.310 275 I C 0.832 176.676 176.117 -0.455 0.000 1.225 275 I CA 0.918 61.824 61.300 -0.656 0.000 1.442 275 I CB -0.356 37.095 38.000 -0.915 0.000 1.334 275 I HN 0.965 nan 8.210 nan 0.000 0.550 276 S N 6.073 121.631 115.700 -0.238 0.000 2.560 276 S HA -0.146 4.324 4.470 0.001 0.000 0.276 276 S C 0.585 175.146 174.600 -0.065 0.000 1.350 276 S CA 0.288 58.432 58.200 -0.094 0.000 1.024 276 S CB 0.011 63.175 63.200 -0.059 0.000 0.864 276 S HN 0.807 nan 8.310 nan 0.000 0.536 277 Y N 1.369 121.622 120.300 -0.077 0.000 2.333 277 Y HA 0.003 4.554 4.550 0.001 0.000 0.290 277 Y C 2.478 178.358 175.900 -0.033 0.000 1.144 277 Y CA 2.330 60.404 58.100 -0.042 0.000 1.228 277 Y CB -0.754 37.707 38.460 0.003 0.000 0.985 277 Y HN 0.825 nan 8.280 nan 0.000 0.542 278 E N 0.342 120.470 120.200 -0.119 0.000 2.028 278 E HA -0.162 4.188 4.350 0.001 0.000 0.190 278 E C 1.899 178.408 176.600 -0.151 0.000 0.984 278 E CA 1.424 57.719 56.400 -0.176 0.000 0.800 278 E CB -0.900 28.760 29.700 -0.067 0.000 0.758 278 E HN 0.597 nan 8.360 nan 0.000 0.448 279 N N -0.023 118.605 118.700 -0.120 0.000 2.244 279 N HA -0.086 4.654 4.740 0.001 0.000 0.183 279 N C 2.002 177.454 175.510 -0.097 0.000 1.016 279 N CA 0.947 53.943 53.050 -0.090 0.000 0.866 279 N CB -0.171 38.253 38.487 -0.105 0.000 0.980 279 N HN 0.358 nan 8.380 nan 0.000 0.430 280 R N 1.245 121.604 120.500 -0.236 0.000 2.081 280 R HA -0.030 4.311 4.340 0.001 0.000 0.235 280 R C 2.045 178.378 176.300 0.054 0.000 1.131 280 R CA 1.158 57.109 56.100 -0.248 0.000 0.960 280 R CB -0.036 30.062 30.300 -0.337 0.000 0.856 280 R HN 0.240 nan 8.270 nan 0.000 0.436 281 K N 0.359 120.712 120.400 -0.077 0.000 2.097 281 K HA -0.147 4.173 4.320 0.001 0.000 0.206 281 K C 2.070 178.693 176.600 0.039 0.000 1.049 281 K CA 0.955 57.212 56.287 -0.049 0.000 0.933 281 K CB -0.192 32.174 32.500 -0.223 0.000 0.717 281 K HN 0.035 nan 8.250 nan 0.000 0.442 282 L N 0.490 121.731 121.223 0.030 0.000 2.046 282 L HA -0.148 4.193 4.340 0.001 0.000 0.208 282 L C 2.072 179.025 176.870 0.139 0.000 1.077 282 L CA 1.425 56.303 54.840 0.064 0.000 0.747 282 L CB -0.375 41.710 42.059 0.042 0.000 0.896 282 L HN 0.072 nan 8.230 nan 0.000 0.432 283 F N -0.450 119.549 119.950 0.081 0.000 2.075 283 F HA -0.254 4.273 4.527 0.001 0.000 0.297 283 F C 2.233 178.149 175.800 0.194 0.000 1.113 283 F CA 1.639 59.742 58.000 0.170 0.000 1.218 283 F CB -0.078 39.111 39.000 0.315 0.000 0.984 283 F HN -0.012 nan 8.300 nan 0.000 0.472 284 I N 0.175 120.995 120.570 0.417 0.000 2.286 284 I HA -0.249 3.921 4.170 0.001 0.000 0.248 284 I C 2.282 178.522 176.117 0.205 0.000 1.115 284 I CA 1.585 63.065 61.300 0.300 0.000 1.392 284 I CB -1.933 36.231 38.000 0.273 0.000 1.065 284 I HN 0.209 nan 8.210 nan 0.000 0.418 285 T N 1.626 116.262 114.554 0.137 0.000 2.622 285 T HA -0.178 4.173 4.350 0.001 0.000 0.266 285 T C 2.064 176.799 174.700 0.059 0.000 1.047 285 T CA 1.893 64.047 62.100 0.091 0.000 1.159 285 T CB -0.456 68.445 68.868 0.055 0.000 0.863 285 T HN 0.455 nan 8.240 nan 0.000 0.422 286 A N 0.315 123.138 122.820 0.006 0.000 1.972 286 A HA -0.098 4.223 4.320 0.001 0.000 0.219 286 A C 2.088 179.629 177.584 -0.072 0.000 1.169 286 A CA 1.638 53.644 52.037 -0.052 0.000 0.635 286 A CB -1.012 17.930 19.000 -0.096 0.000 0.810 286 A HN 0.665 nan 8.150 nan 0.000 0.446 287 Y N 0.498 120.658 120.300 -0.233 0.000 2.145 287 Y HA -0.148 4.402 4.550 0.001 0.000 0.286 287 Y C 1.877 177.779 175.900 0.003 0.000 1.145 287 Y CA 1.948 59.932 58.100 -0.194 0.000 1.148 287 Y CB -0.242 38.079 38.460 -0.231 0.000 0.981 287 Y HN 0.205 nan 8.280 nan 0.000 0.507 288 L N -0.461 120.861 121.223 0.164 0.000 2.201 288 L HA -0.182 4.159 4.340 0.001 0.000 0.212 288 L C 2.789 179.681 176.870 0.036 0.000 1.105 288 L CA 1.352 56.276 54.840 0.141 0.000 0.775 288 L CB -0.801 41.386 42.059 0.215 0.000 0.913 288 L HN 0.304 nan 8.230 nan 0.000 0.440 289 S N 0.518 116.221 115.700 0.004 0.000 2.383 289 S HA -0.211 4.259 4.470 0.001 0.000 0.229 289 S C 1.585 176.154 174.600 -0.052 0.000 1.030 289 S CA 2.216 60.404 58.200 -0.020 0.000 1.002 289 S CB -0.183 63.003 63.200 -0.023 0.000 0.829 289 S HN 0.551 nan 8.310 nan 0.000 0.467 290 N N -1.543 117.104 118.700 -0.087 0.000 2.439 290 N HA 0.159 4.900 4.740 0.001 0.000 0.176 290 N C 1.422 176.862 175.510 -0.117 0.000 1.029 290 N CA 0.627 53.617 53.050 -0.101 0.000 0.886 290 N CB -0.243 38.179 38.487 -0.107 0.000 1.057 290 N HN 0.448 nan 8.380 nan 0.000 0.437 291 Y N 1.602 121.709 120.300 -0.321 0.000 2.200 291 Y HA 0.130 4.681 4.550 0.001 0.000 0.290 291 Y C 0.359 176.177 175.900 -0.137 0.000 1.137 291 Y CA 0.896 58.815 58.100 -0.302 0.000 1.163 291 Y CB -0.098 38.023 38.460 -0.564 0.000 0.988 291 Y HN -0.110 nan 8.280 nan 0.000 0.518 292 L N 0.897 122.009 121.223 -0.186 0.000 2.421 292 L HA 0.142 4.483 4.340 0.001 0.000 0.263 292 L C 0.504 177.271 176.870 -0.172 0.000 1.122 292 L CA -0.550 54.169 54.840 -0.203 0.000 0.804 292 L CB 0.435 42.488 42.059 -0.010 0.000 1.150 292 L HN 0.122 nan 8.230 nan 0.000 0.457 300 T N 4.014 118.605 114.554 0.062 0.000 2.916 300 T HA 0.323 4.673 4.350 0.001 0.000 0.303 300 T C -1.021 173.719 174.700 0.065 0.000 1.025 300 T CA 0.188 62.322 62.100 0.057 0.000 1.142 300 T CB 1.124 70.024 68.868 0.053 0.000 0.947 300 T HN 0.378 nan 8.240 nan 0.000 0.544 301 P HA -0.062 nan 4.420 nan 0.000 0.218 301 P C 1.576 178.926 177.300 0.084 0.000 1.148 301 P CA 1.257 64.398 63.100 0.069 0.000 0.822 301 P CB 0.115 31.852 31.700 0.062 0.000 0.784 302 K N -0.139 120.307 120.400 0.076 0.000 2.097 302 K HA -0.144 4.176 4.320 0.001 0.000 0.206 302 K C 2.000 178.653 176.600 0.087 0.000 1.049 302 K CA 1.851 58.185 56.287 0.079 0.000 0.933 302 K CB -1.823 30.715 32.500 0.063 0.000 0.717 302 K HN 0.093 nan 8.250 nan 0.000 0.442 303 L N 1.225 122.499 121.223 0.085 0.000 2.017 303 L HA -0.092 4.249 4.340 0.001 0.000 0.208 303 L C 2.756 179.694 176.870 0.113 0.000 1.073 303 L CA 2.259 57.155 54.840 0.094 0.000 0.745 303 L CB -0.351 41.764 42.059 0.094 0.000 0.894 303 L HN 0.526 nan 8.230 nan 0.000 0.432 304 I N -2.670 117.970 120.570 0.116 0.000 2.286 304 I HA -0.176 3.995 4.170 0.001 0.000 0.248 304 I C 2.173 178.382 176.117 0.153 0.000 1.115 304 I CA 1.860 63.239 61.300 0.132 0.000 1.392 304 I CB -1.677 36.393 38.000 0.116 0.000 1.065 304 I HN 0.414 nan 8.210 nan 0.000 0.418 305 D N 0.417 120.910 120.400 0.154 0.000 2.183 305 D HA -0.117 4.523 4.640 0.001 0.000 0.203 305 D C 2.206 178.606 176.300 0.166 0.000 0.969 305 D CA 1.672 55.786 54.000 0.190 0.000 0.842 305 D CB -0.316 40.596 40.800 0.188 0.000 0.957 305 D HN 0.678 nan 8.370 nan 0.000 0.484 306 E N 0.174 120.454 120.200 0.133 0.000 2.110 306 E HA -0.095 4.256 4.350 0.001 0.000 0.193 306 E C 2.232 178.910 176.600 0.130 0.000 0.988 306 E CA 0.519 56.989 56.400 0.116 0.000 0.804 306 E CB 0.073 29.825 29.700 0.085 0.000 0.745 306 E HN 0.289 nan 8.360 nan 0.000 0.458 307 I N 0.627 121.277 120.570 0.133 0.000 2.233 307 I HA -0.248 3.922 4.170 0.001 0.000 0.243 307 I C 2.177 178.386 176.117 0.153 0.000 1.093 307 I CA 0.851 62.226 61.300 0.125 0.000 1.380 307 I CB -0.147 37.919 38.000 0.110 0.000 1.067 307 I HN 0.101 nan 8.210 nan 0.000 0.413 308 L N 0.479 121.821 121.223 0.198 0.000 2.131 308 L HA -0.220 4.121 4.340 0.001 0.000 0.210 308 L C 2.610 179.628 176.870 0.247 0.000 1.092 308 L CA 1.371 56.367 54.840 0.260 0.000 0.759 308 L CB -0.573 41.673 42.059 0.311 0.000 0.903 308 L HN 0.368 nan 8.230 nan 0.000 0.435 309 E N 0.664 120.994 120.200 0.217 0.000 2.047 309 E HA -0.224 4.127 4.350 0.001 0.000 0.191 309 E C 2.257 178.987 176.600 0.217 0.000 0.987 309 E CA 1.110 57.635 56.400 0.208 0.000 0.799 309 E CB 0.004 29.816 29.700 0.187 0.000 0.752 309 E HN 0.415 nan 8.360 nan 0.000 0.449 310 A N 0.847 123.809 122.820 0.237 0.000 1.940 310 A HA -0.154 4.166 4.320 0.001 0.000 0.219 310 A C 2.415 180.095 177.584 0.160 0.000 1.176 310 A CA 1.559 53.753 52.037 0.261 0.000 0.631 310 A CB -0.748 18.399 19.000 0.246 0.000 0.814 310 A HN 0.244 nan 8.150 nan 0.000 0.446 311 V N 0.249 120.247 119.914 0.140 0.000 2.295 311 V HA -0.222 3.898 4.120 0.001 0.000 0.246 311 V C 2.554 178.732 176.094 0.141 0.000 1.049 311 V CA 2.155 64.516 62.300 0.102 0.000 1.024 311 V CB -0.698 31.169 31.823 0.072 0.000 0.648 311 V HN 0.522 nan 8.190 nan 0.000 0.447 312 E N 0.003 120.318 120.200 0.192 0.000 2.153 312 E HA -0.145 4.205 4.350 0.001 0.000 0.194 312 E C 2.250 178.923 176.600 0.122 0.000 0.988 312 E CA 1.120 57.635 56.400 0.192 0.000 0.811 312 E CB -0.421 29.439 29.700 0.266 0.000 0.746 312 E HN 0.510 nan 8.360 nan 0.000 0.466 313 V N 1.505 121.470 119.914 0.085 0.000 2.379 313 V HA -0.208 3.912 4.120 0.001 0.000 0.245 313 V C 2.368 178.538 176.094 0.127 0.000 1.044 313 V CA 1.351 63.661 62.300 0.016 0.000 1.036 313 V CB -0.374 31.314 31.823 -0.224 0.000 0.664 313 V HN 0.169 nan 8.190 nan 0.000 0.453 314 Q N 0.108 119.981 119.800 0.122 0.000 2.119 314 Q HA -0.053 4.287 4.340 0.001 0.000 0.201 314 Q C 2.450 178.480 176.000 0.051 0.000 0.972 314 Q CA 1.705 57.609 55.803 0.169 0.000 0.847 314 Q CB -0.755 28.060 28.738 0.129 0.000 0.903 314 Q HN 0.631 nan 8.270 nan 0.000 0.433 315 A N 0.799 123.621 122.820 0.004 0.000 2.024 315 A HA -0.181 4.139 4.320 0.001 0.000 0.220 315 A C 2.110 179.575 177.584 -0.199 0.000 1.164 315 A CA 1.146 53.099 52.037 -0.139 0.000 0.643 315 A CB -0.575 18.394 19.000 -0.051 0.000 0.806 315 A HN 0.314 nan 8.150 nan 0.000 0.451 316 L N -0.147 121.056 121.223 -0.033 0.000 1.989 316 L HA -0.070 4.271 4.340 0.001 0.000 0.211 316 L C 2.468 179.220 176.870 -0.196 0.000 1.071 316 L CA 2.372 57.230 54.840 0.031 0.000 0.749 316 L CB -1.003 41.109 42.059 0.088 0.000 0.890 316 L HN 0.315 nan 8.230 nan 0.000 0.431 317 G N -1.843 106.479 108.800 -0.796 0.000 2.448 317 G HA2 -0.107 3.853 3.960 0.001 0.000 0.218 317 G HA3 -0.107 3.853 3.960 0.001 0.000 0.218 317 G C 1.567 176.113 174.900 -0.590 0.000 1.135 317 G CA 0.619 44.883 45.100 -1.394 0.000 0.784 317 G HN 0.600 nan 8.290 nan 0.000 0.543 318 A N 0.688 123.299 122.820 -0.350 0.000 1.930 318 A HA -0.020 4.300 4.320 0.001 0.000 0.217 318 A C 1.996 179.515 177.584 -0.109 0.000 1.175 318 A CA 1.709 53.628 52.037 -0.196 0.000 0.627 318 A CB -0.687 18.257 19.000 -0.094 0.000 0.815 318 A HN 0.531 nan 8.150 nan 0.000 0.443 319 H N -0.444 118.602 119.070 -0.041 0.000 2.353 319 H HA -0.033 4.523 4.556 0.001 0.000 0.300 319 H C 1.952 177.167 175.328 -0.189 0.000 1.090 319 H CA 1.464 57.490 56.048 -0.036 0.000 1.327 319 H CB -0.136 29.640 29.762 0.024 0.000 1.383 319 H HN 0.378 nan 8.280 nan 0.000 0.508 320 L N -0.300 120.763 121.223 -0.267 0.000 2.027 320 L HA -0.169 4.171 4.340 0.001 0.000 0.206 320 L C 2.335 178.703 176.870 -0.836 0.000 1.074 320 L CA 0.467 54.875 54.840 -0.719 0.000 0.745 320 L CB -0.308 41.250 42.059 -0.835 0.000 0.898 320 L HN 0.215 nan 8.230 nan 0.000 0.433 321 L N -0.568 120.335 121.223 -0.533 0.000 1.971 321 L HA -0.237 4.103 4.340 0.001 0.000 0.215 321 L C 2.129 178.901 176.870 -0.164 0.000 1.072 321 L CA 2.191 56.793 54.840 -0.397 0.000 0.758 321 L CB -0.679 41.022 42.059 -0.598 0.000 0.889 321 L HN 0.208 nan 8.230 nan 0.000 0.433 322 W N -1.182 120.152 121.300 0.057 0.000 2.584 322 W HA 0.126 4.787 4.660 0.001 0.000 0.264 322 W C 2.330 178.993 176.519 0.239 0.000 1.264 322 W CA 0.482 57.914 57.345 0.145 0.000 1.306 322 W CB -0.684 28.790 29.460 0.023 0.000 1.110 322 W HN 0.272 nan 8.180 nan 0.000 0.606 323 G N 0.583 109.525 108.800 0.236 0.000 2.421 323 G HA2 -0.267 3.693 3.960 0.001 0.000 0.216 323 G HA3 -0.267 3.693 3.960 0.001 0.000 0.216 323 G C 1.295 176.430 174.900 0.392 0.000 1.171 323 G CA 0.925 46.136 45.100 0.184 0.000 0.775 323 G HN 0.076 nan 8.290 nan 0.000 0.543 324 F N -0.343 119.721 119.950 0.191 0.000 2.102 324 F HA 0.072 4.599 4.527 0.001 0.000 0.298 324 F C 2.335 178.218 175.800 0.138 0.000 1.105 324 F CA -0.035 58.076 58.000 0.184 0.000 1.239 324 F CB -1.374 37.757 39.000 0.218 0.000 0.991 324 F HN 0.368 nan 8.300 nan 0.000 0.474 325 W N 0.835 122.183 121.300 0.080 0.000 2.318 325 W HA -0.283 4.378 4.660 0.001 0.000 0.313 325 W C 2.764 179.218 176.519 -0.109 0.000 1.221 325 W CA 2.663 59.810 57.345 -0.330 0.000 1.266 325 W CB -0.645 28.569 29.460 -0.411 0.000 1.150 325 W HN -0.044 nan 8.180 nan 0.000 0.496 326 S N 0.038 115.969 115.700 0.385 0.000 2.399 326 S HA -0.192 4.279 4.470 0.001 0.000 0.231 326 S C 1.815 176.383 174.600 -0.054 0.000 1.022 326 S CA 1.694 60.035 58.200 0.234 0.000 0.983 326 S CB -0.496 63.158 63.200 0.757 0.000 0.803 326 S HN 0.365 nan 8.310 nan 0.000 0.480 327 I N 1.035 121.651 120.570 0.078 0.000 2.202 327 I HA -0.148 4.022 4.170 0.001 0.000 0.242 327 I C 2.109 178.173 176.117 -0.088 0.000 1.091 327 I CA 1.125 62.487 61.300 0.104 0.000 1.368 327 I CB -0.361 37.829 38.000 0.317 0.000 1.058 327 I HN 0.308 nan 8.210 nan 0.000 0.410 328 I N 0.385 120.886 120.570 -0.114 0.000 2.118 328 I HA -0.338 3.833 4.170 0.001 0.000 0.241 328 I C 2.729 178.541 176.117 -0.508 0.000 1.070 328 I CA 1.400 62.579 61.300 -0.202 0.000 1.327 328 I CB -0.556 37.285 38.000 -0.264 0.000 1.034 328 I HN 0.205 nan 8.210 nan 0.000 0.405 329 R N 0.841 120.813 120.500 -0.881 0.000 2.105 329 R HA -0.150 4.190 4.340 0.001 0.000 0.239 329 R C 2.356 177.968 176.300 -1.146 0.000 1.135 329 R CA 1.652 56.987 56.100 -1.276 0.000 0.967 329 R CB -1.102 27.897 30.300 -2.169 0.000 0.861 329 R HN 0.519 nan 8.270 nan 0.000 0.442 330 G N -0.099 108.068 108.800 -1.055 0.000 2.421 330 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 330 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 330 G C 1.229 175.627 174.900 -0.837 0.000 1.171 330 G CA 0.534 44.869 45.100 -1.275 0.000 0.775 330 G HN 0.316 nan 8.290 nan 0.000 0.543 331 Y N 0.748 120.673 120.300 -0.626 0.000 2.333 331 Y HA -0.080 4.471 4.550 0.001 0.000 0.290 331 Y C 3.190 178.876 175.900 -0.357 0.000 1.144 331 Y CA 1.488 59.312 58.100 -0.459 0.000 1.228 331 Y CB 0.077 38.014 38.460 -0.871 0.000 0.985 331 Y HN 0.258 nan 8.280 nan 0.000 0.542 332 Q N -1.020 118.622 119.800 -0.264 0.000 2.123 332 Q HA -0.101 4.240 4.340 0.001 0.000 0.199 332 Q C 1.573 177.497 176.000 -0.127 0.000 0.966 332 Q CA 1.630 57.306 55.803 -0.212 0.000 0.845 332 Q CB -0.041 28.543 28.738 -0.256 0.000 0.907 332 Q HN 0.409 nan 8.270 nan 0.000 0.439 333 T N -2.018 112.411 114.554 -0.208 0.000 3.258 333 T HA 0.282 4.632 4.350 0.001 0.000 0.263 333 T C 0.228 174.895 174.700 -0.055 0.000 0.983 333 T CA -0.508 61.534 62.100 -0.097 0.000 0.907 333 T CB 0.218 69.051 68.868 -0.059 0.000 1.096 333 T HN -0.075 nan 8.240 nan 0.000 0.556 340 D N 5.704 125.841 120.400 -0.439 0.000 2.453 340 D HA 0.181 4.822 4.640 0.001 0.000 0.223 340 D C 0.881 177.039 176.300 -0.236 0.000 1.183 340 D CA 0.170 54.086 54.000 -0.140 0.000 0.933 340 D CB 0.082 40.902 40.800 0.034 0.000 1.038 340 D HN 0.461 nan 8.370 nan 0.000 0.513 341 F N 1.556 121.481 119.950 -0.043 0.000 2.186 341 F HA -0.118 4.410 4.527 0.001 0.000 0.299 341 F C 1.920 177.687 175.800 -0.056 0.000 1.090 341 F CA 0.833 58.820 58.000 -0.021 0.000 1.307 341 F CB -0.202 38.624 39.000 -0.290 0.000 1.019 341 F HN 0.353 nan 8.300 nan 0.000 0.489 342 F N -0.731 119.357 119.950 0.230 0.000 2.102 342 F HA -0.244 4.284 4.527 0.001 0.000 0.298 342 F C 2.309 178.212 175.800 0.172 0.000 1.105 342 F CA 0.605 58.697 58.000 0.154 0.000 1.239 342 F CB -0.675 38.393 39.000 0.113 0.000 0.991 342 F HN -0.074 nan 8.300 nan 0.000 0.474 343 L N -0.565 120.876 121.223 0.363 0.000 2.046 343 L HA -0.249 4.091 4.340 0.001 0.000 0.208 343 L C 2.197 179.232 176.870 0.275 0.000 1.077 343 L CA 1.687 56.706 54.840 0.298 0.000 0.747 343 L CB -1.137 41.087 42.059 0.275 0.000 0.896 343 L HN 0.200 nan 8.230 nan 0.000 0.432 344 Y N 0.245 120.543 120.300 -0.003 0.000 2.128 344 Y HA -0.260 4.290 4.550 0.001 0.000 0.284 344 Y C 2.432 178.319 175.900 -0.021 0.000 1.154 344 Y CA 1.813 59.713 58.100 -0.334 0.000 1.149 344 Y CB -0.726 37.463 38.460 -0.453 0.000 0.976 344 Y HN 0.262 nan 8.280 nan 0.000 0.505 345 A N 0.601 123.510 122.820 0.149 0.000 1.892 345 A HA -0.324 3.997 4.320 0.001 0.000 0.218 345 A C 2.202 179.785 177.584 -0.003 0.000 1.188 345 A CA 2.334 54.440 52.037 0.115 0.000 0.631 345 A CB -1.078 18.078 19.000 0.260 0.000 0.822 345 A HN 0.746 nan 8.150 nan 0.000 0.447 346 E N -1.132 119.100 120.200 0.054 0.000 2.106 346 E HA -0.239 4.112 4.350 0.001 0.000 0.192 346 E C 1.869 178.445 176.600 -0.041 0.000 0.984 346 E CA 1.139 57.551 56.400 0.020 0.000 0.806 346 E CB -0.318 29.442 29.700 0.101 0.000 0.750 346 E HN 0.540 nan 8.360 nan 0.000 0.458 347 Q N 0.536 120.302 119.800 -0.057 0.000 2.061 347 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 347 Q C 2.270 178.143 176.000 -0.213 0.000 0.984 347 Q CA 1.351 57.091 55.803 -0.106 0.000 0.846 347 Q CB -0.301 28.390 28.738 -0.080 0.000 0.902 347 Q HN 0.301 nan 8.270 nan 0.000 0.421 348 R N 0.420 120.731 120.500 -0.314 0.000 2.075 348 R HA 0.011 4.352 4.340 0.001 0.000 0.232 348 R C 2.447 178.632 176.300 -0.193 0.000 1.126 348 R CA 0.706 56.652 56.100 -0.256 0.000 0.963 348 R CB -0.771 29.397 30.300 -0.219 0.000 0.858 348 R HN 0.310 nan 8.270 nan 0.000 0.435 349 L N 0.891 121.980 121.223 -0.223 0.000 2.156 349 L HA -0.102 4.239 4.340 0.001 0.000 0.208 349 L C 2.940 179.734 176.870 -0.126 0.000 1.095 349 L CA 1.709 56.334 54.840 -0.359 0.000 0.770 349 L CB -0.684 40.867 42.059 -0.846 0.000 0.914 349 L HN 0.199 nan 8.230 nan 0.000 0.439 350 K N 0.092 120.450 120.400 -0.070 0.000 2.155 350 K HA -0.097 4.224 4.320 0.001 0.000 0.203 350 K C 1.814 178.367 176.600 -0.078 0.000 1.052 350 K CA 1.448 57.744 56.287 0.014 0.000 0.948 350 K CB -0.713 31.790 32.500 0.005 0.000 0.728 350 K HN 0.253 nan 8.250 nan 0.000 0.448 351 M N -0.825 118.638 119.600 -0.229 0.000 2.159 351 M HA -0.050 4.430 4.480 0.001 0.000 0.263 351 M C 2.326 178.341 176.300 -0.476 0.000 1.063 351 M CA 1.850 56.863 55.300 -0.479 0.000 1.110 351 M CB -0.277 31.825 32.600 -0.831 0.000 1.374 351 M HN 0.597 nan 8.290 nan 0.000 0.411 352 Y N 1.472 121.569 120.300 -0.338 0.000 2.128 352 Y HA -0.306 4.245 4.550 0.001 0.000 0.284 352 Y C 1.844 177.744 175.900 -0.000 0.000 1.154 352 Y CA 1.922 59.987 58.100 -0.057 0.000 1.149 352 Y CB -0.339 38.146 38.460 0.041 0.000 0.976 352 Y HN 0.235 nan 8.280 nan 0.000 0.505 353 D N 0.301 120.703 120.400 0.003 0.000 2.123 353 D HA -0.182 4.459 4.640 0.001 0.000 0.196 353 D C 1.721 177.930 176.300 -0.152 0.000 0.992 353 D CA 1.661 55.623 54.000 -0.062 0.000 0.833 353 D CB -0.403 40.461 40.800 0.107 0.000 0.954 353 D HN 0.478 nan 8.370 nan 0.000 0.455 354 D N 0.294 120.613 120.400 -0.136 0.000 2.084 354 D HA -0.151 4.489 4.640 0.001 0.000 0.194 354 D C 2.056 178.274 176.300 -0.136 0.000 0.990 354 D CA 0.873 54.794 54.000 -0.131 0.000 0.826 354 D CB -0.402 40.309 40.800 -0.150 0.000 0.971 354 D HN 0.083 nan 8.370 nan 0.000 0.453 355 Q N 1.193 120.892 119.800 -0.168 0.000 2.135 355 Q HA -0.154 4.186 4.340 0.001 0.000 0.204 355 Q C 1.917 177.822 176.000 -0.159 0.000 0.981 355 Q CA 1.552 57.298 55.803 -0.095 0.000 0.856 355 Q CB -0.128 28.600 28.738 -0.017 0.000 0.902 355 Q HN 0.197 nan 8.270 nan 0.000 0.425 356 K N -0.243 119.932 120.400 -0.376 0.000 2.002 356 K HA -0.222 4.099 4.320 0.001 0.000 0.209 356 K C 1.941 178.364 176.600 -0.295 0.000 1.048 356 K CA 1.632 57.635 56.287 -0.473 0.000 0.930 356 K CB -0.147 31.950 32.500 -0.672 0.000 0.714 356 K HN 0.147 nan 8.250 nan 0.000 0.438 357 E N -0.164 119.919 120.200 -0.195 0.000 2.153 357 E HA -0.221 4.130 4.350 0.001 0.000 0.194 357 E C 1.758 178.315 176.600 -0.073 0.000 0.988 357 E CA 1.304 57.633 56.400 -0.117 0.000 0.811 357 E CB -0.324 29.331 29.700 -0.075 0.000 0.746 357 E HN 0.491 nan 8.360 nan 0.000 0.466 358 Y N 0.051 120.253 120.300 -0.163 0.000 2.200 358 Y HA -0.105 4.445 4.550 0.001 0.000 0.290 358 Y C 1.619 177.441 175.900 -0.131 0.000 1.137 358 Y CA 1.567 59.586 58.100 -0.135 0.000 1.163 358 Y CB 0.031 38.408 38.460 -0.137 0.000 0.988 358 Y HN 0.033 nan 8.280 nan 0.000 0.518 359 L N -0.078 120.900 121.223 -0.409 0.000 2.131 359 L HA -0.081 4.259 4.340 0.001 0.000 0.206 359 L C 2.963 179.624 176.870 -0.349 0.000 1.087 359 L CA 0.831 55.384 54.840 -0.479 0.000 0.767 359 L CB -1.037 40.814 42.059 -0.347 0.000 0.917 359 L HN 0.381 nan 8.230 nan 0.000 0.441 360 I N -0.425 119.972 120.570 -0.290 0.000 2.133 360 I HA -0.192 3.978 4.170 0.001 0.000 0.238 360 I C 2.967 178.992 176.117 -0.154 0.000 1.074 360 I CA 2.454 63.629 61.300 -0.208 0.000 1.342 360 I CB -1.594 36.297 38.000 -0.181 0.000 1.053 360 I HN 0.382 nan 8.210 nan 0.000 0.404 361 S N 0.462 116.078 115.700 -0.140 0.000 2.370 361 S HA -0.319 4.152 4.470 0.001 0.000 0.226 361 S C 1.872 176.402 174.600 -0.116 0.000 1.033 361 S CA 2.083 60.223 58.200 -0.100 0.000 1.011 361 S CB -1.089 62.070 63.200 -0.068 0.000 0.852 361 S HN 0.830 nan 8.310 nan 0.000 0.457 362 N N 1.132 119.716 118.700 -0.194 0.000 2.449 362 N HA 0.133 4.873 4.740 0.001 0.000 0.191 362 N C -0.348 175.059 175.510 -0.172 0.000 1.161 362 N CA 0.107 53.033 53.050 -0.206 0.000 0.863 362 N CB -0.037 38.245 38.487 -0.343 0.000 0.980 362 N HN 0.567 nan 8.380 nan 0.000 0.458 363 N N -0.608 118.005 118.700 -0.145 0.000 2.725 363 N HA -0.199 4.541 4.740 0.001 0.000 0.249 363 N C 0.112 175.580 175.510 -0.070 0.000 1.103 363 N CA 0.323 53.322 53.050 -0.085 0.000 0.707 363 N CB -1.148 37.312 38.487 -0.047 0.000 1.043 363 N HN 0.387 nan 8.380 nan 0.000 0.553 364 I N -0.549 119.943 120.570 -0.130 0.000 2.928 364 I HA -0.011 4.160 4.170 0.001 0.000 0.266 364 I C 0.797 176.923 176.117 0.014 0.000 1.234 364 I CA 0.414 61.669 61.300 -0.076 0.000 1.483 364 I CB -0.049 37.846 38.000 -0.174 0.000 1.097 364 I HN 0.193 nan 8.210 nan 0.000 0.455 365 I N -2.734 117.810 120.570 -0.043 0.000 2.828 365 I HA 0.952 5.122 4.170 0.001 0.000 0.302 365 I C -0.350 175.804 176.117 0.061 0.000 1.101 365 I CA -0.860 60.464 61.300 0.041 0.000 1.031 365 I CB 0.591 38.404 38.000 -0.313 0.000 1.231 365 I HN -0.064 nan 8.210 nan 0.000 0.427 366 K N 0.473 121.007 120.400 0.224 0.000 2.542 366 K HA 0.808 5.128 4.320 0.001 0.000 0.259 366 K C 0.591 177.348 176.600 0.262 0.000 0.932 366 K CA -0.259 56.134 56.287 0.177 0.000 0.820 366 K CB 1.054 33.628 32.500 0.124 0.000 1.345 366 K HN 2.795 nan 8.250 nan 0.000 0.432 367 G N 0.072 108.983 108.800 0.184 0.000 2.147 367 G HA2 -0.271 3.690 3.960 0.001 0.000 0.244 367 G HA3 -0.271 3.690 3.960 0.001 0.000 0.244 367 G C 0.609 175.649 174.900 0.233 0.000 1.005 367 G CA 1.126 46.334 45.100 0.181 0.000 0.713 367 G HN 1.525 nan 8.290 nan 0.000 0.515 368 Y N 0.625 120.968 120.300 0.072 0.000 2.222 368 Y HA 0.407 4.957 4.550 0.001 0.000 0.290 368 Y C 1.199 177.115 175.900 0.025 0.000 1.123 368 Y CA 1.988 60.089 58.100 0.002 0.000 1.120 368 Y CB 0.660 38.967 38.460 -0.254 0.000 1.060 368 Y HN 0.496 nan 8.280 nan 0.000 0.508 369 D N 0.000 120.581 120.400 0.301 0.000 6.856 369 D HA 0.000 4.640 4.640 0.001 0.000 0.175 369 D CA 0.000 54.135 54.000 0.224 0.000 0.868 369 D CB 0.000 40.872 40.800 0.119 0.000 0.688 369 D HN 0.000 nan 8.370 nan 0.000 0.683