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 3h76_1_A DATA FIRST_RESID 1 DATA SEQUENCE GNPILAGLGF SLPKRQVSNH DLVGRINTSD EFIVERTGVR TRYHVEPEQA DATA SEQUENCE VSALMVPAAR QAIEAAGLLP EDIDLLLVNT LSPDHHDPSQ ACLIQPLLGL DATA SEQUENCE RHIPVLDIRA QCSGLLYGLQ MARGQILAGL ARHVLVVCGE VLSKRMDCSD DATA SEQUENCE RGRNLSILLG DGAGAVVVSA GESLEDGLLD LRLGADGNYF DLLMTAAPGS DATA SEQUENCE ASPTFLDENV LREGGGEFLM RGRPMFEHAS QTLVRIAGEM LAAHELTLDD DATA SEQUENCE IDHVICHQPN LRILDAVQEQ LGIPQHKFAV TVDRLGNMAS ASTPVTLAMF DATA SEQUENCE WPDIQPGQRV LVLTYGSGAT WGAALYRKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.016 3.960 0.093 0.000 0.244 1 G C 0.000 174.904 174.900 0.006 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 N N 1.148 119.851 118.700 0.006 0.000 2.513 2 N HA 0.342 5.138 4.740 0.093 0.000 0.268 2 N C -2.412 173.117 175.510 0.032 0.000 1.180 2 N CA -0.688 52.370 53.050 0.014 0.000 0.948 2 N CB 0.919 39.403 38.487 -0.005 0.000 1.083 2 N HN 0.146 nan 8.380 nan 0.000 0.455 3 P HA 0.112 nan 4.420 nan 0.000 0.268 3 P C -0.158 177.229 177.300 0.145 0.000 1.208 3 P CA 0.028 63.173 63.100 0.074 0.000 0.777 3 P CB 0.522 32.260 31.700 0.064 0.000 0.875 4 I N -1.673 118.996 120.570 0.166 0.000 2.797 4 I HA 0.463 4.689 4.170 0.093 0.000 0.307 4 I C -0.722 175.524 176.117 0.214 0.000 1.033 4 I CA -1.312 60.155 61.300 0.278 0.000 1.071 4 I CB 1.562 39.697 38.000 0.226 0.000 1.255 4 I HN 0.013 nan 8.210 nan 0.000 0.445 5 L N 4.160 125.510 121.223 0.212 0.000 2.334 5 L HA 0.370 4.766 4.340 0.093 0.000 0.286 5 L C 1.276 178.154 176.870 0.012 0.000 1.108 5 L CA -0.287 54.508 54.840 -0.076 0.000 0.875 5 L CB 1.028 42.804 42.059 -0.472 0.000 1.246 5 L HN 0.939 nan 8.230 nan 0.000 0.439 6 A N 2.859 125.697 122.820 0.030 0.000 2.016 6 A HA 0.325 4.701 4.320 0.093 0.000 0.217 6 A C 1.075 178.665 177.584 0.010 0.000 1.162 6 A CA 0.996 53.072 52.037 0.065 0.000 0.662 6 A CB 0.054 19.104 19.000 0.085 0.000 0.812 6 A HN 0.695 nan 8.150 nan 0.000 0.450 7 G N -1.404 107.351 108.800 -0.075 0.000 2.733 7 G HA2 0.549 4.565 3.960 0.093 0.000 0.297 7 G HA3 0.549 4.565 3.960 0.093 0.000 0.297 7 G C -1.672 173.106 174.900 -0.204 0.000 1.422 7 G CA -0.461 44.576 45.100 -0.106 0.000 0.942 7 G HN 0.146 nan 8.290 nan 0.000 0.510 8 L N 0.212 121.305 121.223 -0.216 0.000 2.409 8 L HA 0.926 5.322 4.340 0.093 0.000 0.262 8 L C 0.427 177.248 176.870 -0.081 0.000 0.992 8 L CA -0.290 54.410 54.840 -0.233 0.000 0.817 8 L CB 2.705 44.493 42.059 -0.451 0.000 1.350 8 L HN 0.970 nan 8.230 nan 0.000 0.411 9 G N 1.041 109.829 108.800 -0.021 0.000 2.720 9 G HA2 0.743 4.758 3.960 0.093 0.000 0.295 9 G HA3 0.743 4.758 3.960 0.093 0.000 0.295 9 G C -1.860 173.125 174.900 0.143 0.000 1.437 9 G CA -0.496 44.617 45.100 0.021 0.000 0.886 9 G HN 0.537 nan 8.290 nan 0.000 0.509 10 F N -0.951 118.968 119.950 -0.052 0.000 2.662 10 F HA 0.890 5.476 4.527 0.098 0.000 0.312 10 F C -0.638 175.137 175.800 -0.041 0.000 1.113 10 F CA -1.353 56.622 58.000 -0.042 0.000 0.951 10 F CB 2.171 41.149 39.000 -0.036 0.000 1.344 10 F HN 0.701 nan 8.300 nan 0.000 0.462 11 S N 2.171 117.909 115.700 0.063 0.000 2.603 11 S HA 0.777 5.303 4.470 0.093 0.000 0.274 11 S C -1.820 172.818 174.600 0.063 0.000 1.168 11 S CA -0.504 57.669 58.200 -0.045 0.000 0.963 11 S CB 0.971 64.141 63.200 -0.049 0.000 1.078 11 S HN 0.805 nan 8.310 nan 0.000 0.477 12 L N 4.411 125.651 121.223 0.028 0.000 2.354 12 L HA 0.652 5.048 4.340 0.093 0.000 0.264 12 L C -2.238 174.645 176.870 0.022 0.000 1.008 12 L CA -2.348 52.512 54.840 0.033 0.000 0.819 12 L CB 2.160 44.186 42.059 -0.056 0.000 1.339 12 L HN 0.460 nan 8.230 nan 0.000 0.420 13 P HA 0.141 nan 4.420 nan 0.000 0.270 13 P C -0.211 177.191 177.300 0.170 0.000 1.223 13 P CA -0.320 62.860 63.100 0.133 0.000 0.785 13 P CB 0.801 32.623 31.700 0.202 0.000 0.923 14 K N 0.145 120.637 120.400 0.153 0.000 2.186 14 K HA -0.003 4.372 4.320 0.093 0.000 0.202 14 K C 1.036 177.784 176.600 0.246 0.000 1.052 14 K CA 0.432 56.819 56.287 0.166 0.000 0.965 14 K CB 0.079 32.633 32.500 0.090 0.000 0.746 14 K HN 0.305 nan 8.250 nan 0.000 0.457 15 R N 2.263 122.884 120.500 0.201 0.000 2.296 15 R HA 0.018 4.413 4.340 0.093 0.000 0.323 15 R C -0.525 175.782 176.300 0.013 0.000 1.067 15 R CA -0.028 56.139 56.100 0.111 0.000 0.946 15 R CB 0.525 30.871 30.300 0.076 0.000 0.991 15 R HN 0.040 nan 8.270 nan 0.000 0.448 16 Q N 3.500 123.203 119.800 -0.161 0.000 2.286 16 Q HA 0.242 4.638 4.340 0.093 0.000 0.257 16 Q C -1.290 174.473 176.000 -0.395 0.000 0.941 16 Q CA -0.483 54.955 55.803 -0.607 0.000 0.912 16 Q CB 1.336 29.802 28.738 -0.453 0.000 1.192 16 Q HN 0.435 nan 8.270 nan 0.000 0.410 17 V N 4.277 123.896 119.914 -0.491 0.000 2.376 17 V HA 0.252 4.428 4.120 0.093 0.000 0.287 17 V C -0.051 175.873 176.094 -0.282 0.000 1.015 17 V CA -0.539 61.541 62.300 -0.367 0.000 0.834 17 V CB 1.312 32.791 31.823 -0.574 0.000 1.001 17 V HN 0.945 nan 8.190 nan 0.000 0.428 18 S N 3.800 119.405 115.700 -0.159 0.000 2.681 18 S HA 0.313 4.839 4.470 0.093 0.000 0.270 18 S C 0.971 175.509 174.600 -0.103 0.000 1.209 18 S CA -0.556 57.590 58.200 -0.091 0.000 0.988 18 S CB 0.866 64.083 63.200 0.028 0.000 1.006 18 S HN 0.575 nan 8.310 nan 0.000 0.558 19 N N 1.061 119.674 118.700 -0.145 0.000 2.166 19 N HA -0.109 4.686 4.740 0.093 0.000 0.186 19 N C 1.582 176.961 175.510 -0.217 0.000 1.019 19 N CA 1.475 54.401 53.050 -0.207 0.000 0.856 19 N CB -0.816 37.502 38.487 -0.282 0.000 0.993 19 N HN 0.680 nan 8.380 nan 0.000 0.426 20 H N 0.466 119.511 119.070 -0.041 0.000 2.423 20 H HA -0.024 4.589 4.556 0.094 0.000 0.297 20 H C 0.790 176.093 175.328 -0.042 0.000 1.075 20 H CA 0.879 56.906 56.048 -0.037 0.000 1.342 20 H CB 0.004 29.748 29.762 -0.030 0.000 1.395 20 H HN 0.237 nan 8.280 nan 0.000 0.530 21 D N 0.540 120.968 120.400 0.047 0.000 2.219 21 D HA -0.081 4.614 4.640 0.093 0.000 0.205 21 D C 1.911 178.203 176.300 -0.013 0.000 0.970 21 D CA 0.407 54.409 54.000 0.003 0.000 0.851 21 D CB 0.107 40.887 40.800 -0.034 0.000 0.943 21 D HN 0.193 nan 8.370 nan 0.000 0.488 22 L N 0.021 121.224 121.223 -0.033 0.000 2.477 22 L HA 0.027 4.423 4.340 0.093 0.000 0.220 22 L C 2.162 179.004 176.870 -0.046 0.000 1.106 22 L CA 0.468 55.288 54.840 -0.033 0.000 0.851 22 L CB -0.175 41.860 42.059 -0.041 0.000 0.994 22 L HN -0.135 nan 8.230 nan 0.000 0.462 23 V N -0.153 119.729 119.914 -0.053 0.000 2.332 23 V HA -0.221 3.954 4.120 0.093 0.000 0.248 23 V C 2.612 178.677 176.094 -0.048 0.000 1.055 23 V CA 1.802 64.061 62.300 -0.068 0.000 1.038 23 V CB -1.499 30.293 31.823 -0.051 0.000 0.651 23 V HN 0.540 nan 8.190 nan 0.000 0.450 24 G N 0.278 109.064 108.800 -0.024 0.000 2.545 24 G HA2 -0.298 3.718 3.960 0.093 0.000 0.222 24 G HA3 -0.298 3.718 3.960 0.093 0.000 0.222 24 G C 1.734 176.624 174.900 -0.018 0.000 1.126 24 G CA 1.449 46.539 45.100 -0.016 0.000 0.754 24 G HN 0.569 nan 8.290 nan 0.000 0.583 25 R N -1.247 119.242 120.500 -0.019 0.000 2.342 25 R HA 0.402 4.797 4.340 0.093 0.000 0.204 25 R C 0.349 176.635 176.300 -0.022 0.000 0.882 25 R CA -0.175 55.918 56.100 -0.013 0.000 1.041 25 R CB 0.572 30.874 30.300 0.003 0.000 1.188 25 R HN 0.261 nan 8.270 nan 0.000 0.598 26 I N 1.657 122.204 120.570 -0.038 0.000 2.412 26 I HA 0.158 4.384 4.170 0.093 0.000 0.296 26 I C -0.470 175.585 176.117 -0.103 0.000 0.987 26 I CA -1.061 60.205 61.300 -0.055 0.000 1.180 26 I CB 1.647 39.618 38.000 -0.048 0.000 1.340 26 I HN -0.038 nan 8.210 nan 0.000 0.455 27 N N 4.440 123.074 118.700 -0.110 0.000 2.466 27 N HA 0.185 4.981 4.740 0.093 0.000 0.263 27 N C -0.679 174.638 175.510 -0.321 0.000 1.178 27 N CA 0.509 53.461 53.050 -0.164 0.000 0.983 27 N CB 0.232 38.657 38.487 -0.103 0.000 1.331 27 N HN 0.748 nan 8.380 nan 0.000 0.500 28 T N 0.242 114.514 114.554 -0.470 0.000 2.677 28 T HA 0.588 4.994 4.350 0.093 0.000 0.305 28 T C -1.586 172.681 174.700 -0.722 0.000 1.569 28 T CA -0.491 61.057 62.100 -0.921 0.000 0.984 28 T CB 0.181 68.749 68.868 -0.501 0.000 1.629 28 T HN 0.411 nan 8.240 nan 0.000 0.494 29 S N -0.015 115.274 115.700 -0.686 0.000 2.697 29 S HA 0.509 5.035 4.470 0.093 0.000 0.289 29 S C 0.475 175.079 174.600 0.006 0.000 1.149 29 S CA -0.170 57.940 58.200 -0.149 0.000 0.850 29 S CB 1.549 64.796 63.200 0.079 0.000 1.151 29 S HN 0.770 nan 8.310 nan 0.000 0.491 30 D N 0.404 120.785 120.400 -0.033 0.000 2.178 30 D HA -0.084 4.612 4.640 0.093 0.000 0.201 30 D C 1.430 177.744 176.300 0.023 0.000 0.980 30 D CA 1.722 55.668 54.000 -0.090 0.000 0.842 30 D CB -0.013 40.653 40.800 -0.223 0.000 0.948 30 D HN 0.603 nan 8.370 nan 0.000 0.472 31 E N -0.536 119.722 120.200 0.098 0.000 2.015 31 E HA -0.076 4.329 4.350 0.093 0.000 0.191 31 E C 1.756 178.411 176.600 0.091 0.000 0.991 31 E CA 0.620 57.071 56.400 0.085 0.000 0.802 31 E CB -0.443 29.307 29.700 0.083 0.000 0.759 31 E HN 0.259 nan 8.360 nan 0.000 0.447 32 F N 0.604 120.531 119.950 -0.038 0.000 2.184 32 F HA -0.361 4.221 4.527 0.092 0.000 0.292 32 F C 2.191 177.965 175.800 -0.044 0.000 1.154 32 F CA 1.983 59.960 58.000 -0.039 0.000 1.288 32 F CB -0.935 38.044 39.000 -0.037 0.000 0.915 32 F HN 0.038 nan 8.300 nan 0.000 0.540 33 I N -1.274 119.399 120.570 0.171 0.000 2.233 33 I HA -0.219 4.006 4.170 0.093 0.000 0.243 33 I C 2.157 178.287 176.117 0.022 0.000 1.093 33 I CA 0.838 62.183 61.300 0.074 0.000 1.380 33 I CB -0.542 37.471 38.000 0.021 0.000 1.067 33 I HN -0.005 nan 8.210 nan 0.000 0.413 34 V N 0.650 120.569 119.914 0.007 0.000 2.295 34 V HA -0.278 3.898 4.120 0.093 0.000 0.246 34 V C 2.508 178.595 176.094 -0.012 0.000 1.049 34 V CA 1.945 64.241 62.300 -0.006 0.000 1.024 34 V CB -0.654 31.164 31.823 -0.008 0.000 0.648 34 V HN 0.456 nan 8.190 nan 0.000 0.447 35 E N 0.387 120.577 120.200 -0.018 0.000 2.058 35 E HA -0.230 4.176 4.350 0.093 0.000 0.194 35 E C 2.334 178.902 176.600 -0.053 0.000 0.997 35 E CA 1.433 57.808 56.400 -0.042 0.000 0.801 35 E CB 0.017 29.677 29.700 -0.066 0.000 0.746 35 E HN 0.540 nan 8.360 nan 0.000 0.450 36 R N -0.905 119.565 120.500 -0.050 0.000 2.280 36 R HA 0.035 4.431 4.340 0.093 0.000 0.195 36 R C 1.888 178.168 176.300 -0.033 0.000 0.935 36 R CA 1.245 57.310 56.100 -0.059 0.000 1.033 36 R CB 0.448 30.706 30.300 -0.070 0.000 0.964 36 R HN 0.245 nan 8.270 nan 0.000 0.489 37 T N -4.985 109.560 114.554 -0.015 0.000 3.010 37 T HA 0.194 4.599 4.350 0.093 0.000 0.253 37 T C 1.402 176.099 174.700 -0.006 0.000 0.939 37 T CA 0.670 62.768 62.100 -0.005 0.000 0.910 37 T CB 0.911 69.782 68.868 0.006 0.000 1.226 37 T HN 0.244 nan 8.240 nan 0.000 0.508 38 G N 1.329 110.125 108.800 -0.007 0.000 2.179 38 G HA2 -0.241 3.775 3.960 0.093 0.000 0.260 38 G HA3 -0.241 3.775 3.960 0.093 0.000 0.260 38 G C 0.120 175.021 174.900 0.001 0.000 0.977 38 G CA 0.130 45.227 45.100 -0.005 0.000 0.641 38 G HN 0.879 nan 8.290 nan 0.000 0.533 39 V N 0.531 120.444 119.914 -0.001 0.000 2.572 39 V HA 0.413 4.589 4.120 0.093 0.000 0.291 39 V C 1.476 177.562 176.094 -0.013 0.000 1.039 39 V CA 0.959 63.259 62.300 -0.000 0.000 1.055 39 V CB 1.298 33.122 31.823 0.000 0.000 0.969 39 V HN 0.455 nan 8.190 nan 0.000 0.482 40 R N 1.748 122.242 120.500 -0.011 0.000 2.350 40 R HA 0.244 4.640 4.340 0.093 0.000 0.199 40 R C 0.063 176.335 176.300 -0.045 0.000 0.876 40 R CA 0.215 56.301 56.100 -0.025 0.000 1.062 40 R CB 0.821 31.122 30.300 0.002 0.000 1.263 40 R HN 0.697 nan 8.270 nan 0.000 0.641 41 T N 0.986 115.517 114.554 -0.039 0.000 2.903 41 T HA 0.559 4.965 4.350 0.093 0.000 0.299 41 T C -1.150 173.502 174.700 -0.080 0.000 1.093 41 T CA -0.824 61.217 62.100 -0.099 0.000 1.002 41 T CB 2.403 71.219 68.868 -0.087 0.000 1.127 41 T HN 0.001 nan 8.240 nan 0.000 0.488 42 R N 0.307 120.691 120.500 -0.193 0.000 2.869 42 R HA 0.724 5.120 4.340 0.093 0.000 0.263 42 R C -1.753 174.348 176.300 -0.332 0.000 1.066 42 R CA -0.966 55.087 56.100 -0.078 0.000 0.960 42 R CB 0.938 31.248 30.300 0.017 0.000 1.221 42 R HN 0.570 nan 8.270 nan 0.000 0.474 43 Y N -0.366 119.951 120.300 0.029 0.000 2.393 43 Y HA 0.488 5.092 4.550 0.091 0.000 0.341 43 Y C -0.096 175.948 175.900 0.240 0.000 0.988 43 Y CA -0.426 57.711 58.100 0.063 0.000 1.078 43 Y CB 2.110 40.617 38.460 0.079 0.000 1.203 43 Y HN 0.345 nan 8.280 nan 0.000 0.453 44 H N 1.366 120.515 119.070 0.133 0.000 2.679 44 H HA 0.472 5.082 4.556 0.091 0.000 0.360 44 H C -0.746 174.631 175.328 0.082 0.000 1.105 44 H CA -1.401 54.698 56.048 0.085 0.000 1.196 44 H CB 2.123 31.907 29.762 0.037 0.000 1.636 44 H HN 0.587 nan 8.280 nan 0.000 0.531 45 V N 0.622 120.628 119.914 0.154 0.000 3.096 45 V HA 0.104 4.279 4.120 0.093 0.000 0.306 45 V C 0.566 176.705 176.094 0.075 0.000 1.088 45 V CA -0.729 61.627 62.300 0.092 0.000 1.129 45 V CB 0.904 32.756 31.823 0.048 0.000 1.014 45 V HN 0.653 nan 8.190 nan 0.000 0.486 46 E N 3.500 123.735 120.200 0.058 0.000 2.404 46 E HA 0.184 4.590 4.350 0.093 0.000 0.261 46 E C -1.711 174.905 176.600 0.025 0.000 1.074 46 E CA -2.107 54.319 56.400 0.043 0.000 0.917 46 E CB 0.469 30.191 29.700 0.036 0.000 0.965 46 E HN 0.567 nan 8.360 nan 0.000 0.433 47 P HA -0.158 nan 4.420 nan 0.000 0.218 47 P C 0.336 177.639 177.300 0.006 0.000 1.146 47 P CA 1.344 64.450 63.100 0.010 0.000 0.813 47 P CB 0.292 31.999 31.700 0.012 0.000 0.778 48 E N -1.326 118.880 120.200 0.010 0.000 2.435 48 E HA -0.025 4.381 4.350 0.093 0.000 0.195 48 E C 0.600 177.201 176.600 0.003 0.000 1.029 48 E CA 0.439 56.844 56.400 0.008 0.000 0.865 48 E CB -0.318 29.389 29.700 0.012 0.000 0.833 48 E HN 0.465 nan 8.360 nan 0.000 0.510 49 Q N 0.259 120.060 119.800 0.002 0.000 2.245 49 Q HA 0.654 5.050 4.340 0.093 0.000 0.256 49 Q C -0.598 175.392 176.000 -0.017 0.000 0.942 49 Q CA -0.735 55.066 55.803 -0.002 0.000 0.896 49 Q CB 2.050 30.794 28.738 0.010 0.000 1.272 49 Q HN 0.127 nan 8.270 nan 0.000 0.442 50 A N 1.257 124.059 122.820 -0.031 0.000 2.352 50 A HA 0.371 4.747 4.320 0.093 0.000 0.299 50 A C 0.616 178.179 177.584 -0.034 0.000 1.160 50 A CA -0.603 51.402 52.037 -0.053 0.000 0.933 50 A CB 0.652 19.589 19.000 -0.104 0.000 1.387 50 A HN 0.583 nan 8.150 nan 0.000 0.487 51 V N 0.781 120.672 119.914 -0.038 0.000 2.759 51 V HA -0.138 4.038 4.120 0.093 0.000 0.256 51 V C 2.374 178.461 176.094 -0.012 0.000 1.080 51 V CA 2.842 65.133 62.300 -0.016 0.000 1.101 51 V CB -0.793 31.025 31.823 -0.009 0.000 0.698 51 V HN 1.097 nan 8.190 nan 0.000 0.477 52 S N 0.618 116.305 115.700 -0.022 0.000 2.442 52 S HA -0.076 4.450 4.470 0.093 0.000 0.236 52 S C 1.997 176.593 174.600 -0.007 0.000 1.007 52 S CA 1.175 59.368 58.200 -0.012 0.000 0.965 52 S CB -0.566 62.627 63.200 -0.011 0.000 0.773 52 S HN 0.806 nan 8.310 nan 0.000 0.504 53 A N 0.560 123.376 122.820 -0.007 0.000 2.119 53 A HA 0.271 4.647 4.320 0.093 0.000 0.217 53 A C 1.972 179.554 177.584 -0.002 0.000 1.153 53 A CA 0.830 52.865 52.037 -0.003 0.000 0.692 53 A CB -0.331 18.670 19.000 0.001 0.000 0.799 53 A HN 0.480 nan 8.150 nan 0.000 0.458 54 L N -1.947 119.277 121.223 0.002 0.000 2.467 54 L HA 0.267 4.662 4.340 0.093 0.000 0.213 54 L C 2.395 179.266 176.870 0.001 0.000 1.053 54 L CA 1.067 55.911 54.840 0.006 0.000 0.847 54 L CB -0.883 41.191 42.059 0.025 0.000 1.075 54 L HN 0.317 nan 8.230 nan 0.000 0.479 55 M N -1.364 118.237 119.600 0.002 0.000 2.132 55 M HA -0.160 4.376 4.480 0.093 0.000 0.263 55 M C 2.173 178.468 176.300 -0.008 0.000 1.065 55 M CA 1.309 56.609 55.300 0.001 0.000 1.122 55 M CB -0.244 32.358 32.600 0.002 0.000 1.365 55 M HN 0.031 nan 8.290 nan 0.000 0.411 56 V N 0.978 120.885 119.914 -0.010 0.000 2.233 56 V HA -0.194 3.982 4.120 0.093 0.000 0.247 56 V C -0.583 175.494 176.094 -0.027 0.000 1.050 56 V CA 2.104 64.395 62.300 -0.015 0.000 1.010 56 V CB -2.236 29.581 31.823 -0.010 0.000 0.637 56 V HN 0.278 nan 8.190 nan 0.000 0.444 57 P HA -0.174 nan 4.420 nan 0.000 0.215 57 P C 1.684 178.940 177.300 -0.073 0.000 1.153 57 P CA 2.288 65.353 63.100 -0.059 0.000 0.853 57 P CB -0.220 31.438 31.700 -0.071 0.000 0.788 58 A N 0.466 123.252 122.820 -0.057 0.000 1.892 58 A HA -0.171 4.205 4.320 0.093 0.000 0.218 58 A C 2.455 180.014 177.584 -0.042 0.000 1.188 58 A CA 2.701 54.710 52.037 -0.046 0.000 0.631 58 A CB -1.605 17.395 19.000 -0.000 0.000 0.822 58 A HN 0.242 nan 8.150 nan 0.000 0.447 59 A N -0.774 122.026 122.820 -0.033 0.000 1.897 59 A HA -0.077 4.299 4.320 0.093 0.000 0.215 59 A C 2.227 179.788 177.584 -0.040 0.000 1.181 59 A CA 1.198 53.216 52.037 -0.032 0.000 0.620 59 A CB -0.443 18.545 19.000 -0.020 0.000 0.821 59 A HN 0.516 nan 8.150 nan 0.000 0.443 60 R N -0.636 119.839 120.500 -0.042 0.000 2.096 60 R HA -0.221 4.175 4.340 0.093 0.000 0.240 60 R C 2.505 178.773 176.300 -0.054 0.000 1.139 60 R CA 1.833 57.906 56.100 -0.045 0.000 0.952 60 R CB -0.426 29.847 30.300 -0.044 0.000 0.854 60 R HN 0.776 nan 8.270 nan 0.000 0.436 61 Q N 0.231 119.990 119.800 -0.068 0.000 2.050 61 Q HA -0.163 4.232 4.340 0.093 0.000 0.202 61 Q C 2.079 178.041 176.000 -0.063 0.000 0.980 61 Q CA 1.772 57.528 55.803 -0.077 0.000 0.840 61 Q CB -0.089 28.578 28.738 -0.118 0.000 0.898 61 Q HN 0.382 nan 8.270 nan 0.000 0.424 62 A N 0.728 123.511 122.820 -0.061 0.000 1.883 62 A HA -0.197 4.179 4.320 0.093 0.000 0.217 62 A C 1.987 179.535 177.584 -0.060 0.000 1.186 62 A CA 1.546 53.544 52.037 -0.065 0.000 0.624 62 A CB -0.762 18.197 19.000 -0.067 0.000 0.822 62 A HN 0.484 nan 8.150 nan 0.000 0.444 63 I N 0.287 120.824 120.570 -0.055 0.000 2.163 63 I HA -0.328 3.898 4.170 0.093 0.000 0.243 63 I C 2.669 178.752 176.117 -0.058 0.000 1.085 63 I CA 1.967 63.231 61.300 -0.059 0.000 1.347 63 I CB -0.586 37.382 38.000 -0.053 0.000 1.044 63 I HN 0.683 nan 8.210 nan 0.000 0.408 64 E N 2.126 122.297 120.200 -0.049 0.000 2.051 64 E HA -0.233 4.172 4.350 0.093 0.000 0.192 64 E C 2.234 178.815 176.600 -0.032 0.000 0.991 64 E CA 1.367 57.742 56.400 -0.041 0.000 0.799 64 E CB -0.415 29.262 29.700 -0.038 0.000 0.748 64 E HN 0.418 nan 8.360 nan 0.000 0.449 65 A N 1.429 124.231 122.820 -0.030 0.000 2.024 65 A HA -0.023 4.353 4.320 0.093 0.000 0.220 65 A C 2.395 179.977 177.584 -0.004 0.000 1.164 65 A CA 1.685 53.717 52.037 -0.010 0.000 0.643 65 A CB -0.669 18.324 19.000 -0.011 0.000 0.806 65 A HN 0.468 nan 8.150 nan 0.000 0.451 66 A N -1.739 121.065 122.820 -0.027 0.000 2.208 66 A HA 0.403 4.779 4.320 0.093 0.000 0.209 66 A C 1.822 179.385 177.584 -0.034 0.000 1.161 66 A CA 1.165 53.186 52.037 -0.027 0.000 0.782 66 A CB -0.966 18.001 19.000 -0.056 0.000 0.816 66 A HN 1.879 nan 8.150 nan 0.000 0.477 67 G N -1.076 107.703 108.800 -0.034 0.000 2.179 67 G HA2 -0.229 3.786 3.960 0.093 0.000 0.257 67 G HA3 -0.229 3.786 3.960 0.093 0.000 0.257 67 G C 0.067 174.928 174.900 -0.065 0.000 1.010 67 G CA 0.679 45.758 45.100 -0.034 0.000 0.736 67 G HN 0.454 nan 8.290 nan 0.000 0.513 68 L N -1.246 119.919 121.223 -0.097 0.000 2.365 68 L HA 0.777 5.173 4.340 0.093 0.000 0.267 68 L C 0.798 177.612 176.870 -0.094 0.000 1.033 68 L CA -1.285 53.472 54.840 -0.138 0.000 0.802 68 L CB 1.298 43.220 42.059 -0.228 0.000 1.267 68 L HN 0.037 nan 8.230 nan 0.000 0.457 69 L N 0.839 122.007 121.223 -0.091 0.000 2.344 69 L HA 0.365 4.761 4.340 0.093 0.000 0.272 69 L C -1.684 175.151 176.870 -0.058 0.000 1.035 69 L CA -1.293 53.511 54.840 -0.060 0.000 0.807 69 L CB 1.160 43.193 42.059 -0.044 0.000 1.237 69 L HN 0.312 nan 8.230 nan 0.000 0.442 70 P HA -0.201 nan 4.420 nan 0.000 0.216 70 P C 0.742 178.029 177.300 -0.022 0.000 1.150 70 P CA 1.223 64.305 63.100 -0.030 0.000 0.843 70 P CB 0.112 31.798 31.700 -0.022 0.000 0.787 71 E N -0.847 119.339 120.200 -0.024 0.000 2.409 71 E HA -0.149 4.256 4.350 0.093 0.000 0.198 71 E C 1.222 177.820 176.600 -0.004 0.000 1.024 71 E CA 0.790 57.179 56.400 -0.018 0.000 0.861 71 E CB -0.845 28.839 29.700 -0.025 0.000 0.788 71 E HN 0.289 nan 8.360 nan 0.000 0.521 72 D N 0.739 121.130 120.400 -0.015 0.000 2.269 72 D HA -0.032 4.664 4.640 0.093 0.000 0.208 72 D C 0.477 176.819 176.300 0.070 0.000 0.963 72 D CA 0.442 54.447 54.000 0.008 0.000 0.864 72 D CB 0.153 40.886 40.800 -0.111 0.000 0.936 72 D HN 0.185 nan 8.370 nan 0.000 0.505 73 I N 2.086 122.678 120.570 0.036 0.000 2.533 73 I HA -0.047 4.179 4.170 0.093 0.000 0.284 73 I C 1.099 177.258 176.117 0.070 0.000 1.109 73 I CA 0.303 61.644 61.300 0.068 0.000 1.412 73 I CB 0.780 38.798 38.000 0.030 0.000 1.396 73 I HN -0.178 nan 8.210 nan 0.000 0.543 74 D N 4.888 125.338 120.400 0.082 0.000 2.366 74 D HA 0.146 4.842 4.640 0.093 0.000 0.205 74 D C 0.188 176.511 176.300 0.038 0.000 1.022 74 D CA 0.609 54.641 54.000 0.052 0.000 0.868 74 D CB 0.882 41.705 40.800 0.038 0.000 0.953 74 D HN 0.269 nan 8.370 nan 0.000 0.514 75 L N 0.602 121.848 121.223 0.039 0.000 2.549 75 L HA 0.406 4.802 4.340 0.093 0.000 0.259 75 L C -2.266 174.620 176.870 0.027 0.000 0.934 75 L CA -0.952 53.906 54.840 0.029 0.000 0.865 75 L CB 2.194 44.267 42.059 0.022 0.000 1.352 75 L HN -0.214 nan 8.230 nan 0.000 0.410 76 L N 5.083 126.320 121.223 0.023 0.000 2.356 76 L HA 0.775 5.171 4.340 0.093 0.000 0.277 76 L C -1.866 175.013 176.870 0.015 0.000 0.996 76 L CA -0.180 54.671 54.840 0.018 0.000 0.822 76 L CB 1.652 43.722 42.059 0.018 0.000 1.256 76 L HN 0.610 nan 8.230 nan 0.000 0.413 77 L N 6.006 127.237 121.223 0.013 0.000 2.341 77 L HA 0.769 5.164 4.340 0.093 0.000 0.278 77 L C -0.683 176.193 176.870 0.010 0.000 1.005 77 L CA -0.948 53.900 54.840 0.013 0.000 0.818 77 L CB 2.003 44.073 42.059 0.018 0.000 1.259 77 L HN 0.509 nan 8.230 nan 0.000 0.418 78 V N 2.591 122.510 119.914 0.008 0.000 2.483 78 V HA 0.494 4.670 4.120 0.093 0.000 0.297 78 V C -0.956 175.139 176.094 0.001 0.000 1.027 78 V CA -0.364 61.939 62.300 0.005 0.000 0.855 78 V CB 1.762 33.587 31.823 0.004 0.000 0.995 78 V HN 0.859 nan 8.190 nan 0.000 0.424 79 N N 4.075 122.776 118.700 0.001 0.000 2.426 79 N HA 0.522 5.318 4.740 0.093 0.000 0.275 79 N C -0.906 174.602 175.510 -0.003 0.000 1.019 79 N CA 0.161 53.206 53.050 -0.008 0.000 0.941 79 N CB 1.712 40.191 38.487 -0.013 0.000 1.123 79 N HN 0.962 nan 8.380 nan 0.000 0.486 80 T N 2.510 117.060 114.554 -0.006 0.000 3.047 80 T HA 0.320 4.726 4.350 0.093 0.000 0.340 80 T C -0.285 174.420 174.700 0.008 0.000 1.421 80 T CA -0.528 61.576 62.100 0.007 0.000 1.090 80 T CB 0.424 69.295 68.868 0.005 0.000 1.292 80 T HN 0.336 nan 8.240 nan 0.000 0.480 81 L N 2.199 123.443 121.223 0.034 0.000 2.910 81 L HA 0.579 4.975 4.340 0.093 0.000 0.252 81 L C 0.709 177.601 176.870 0.038 0.000 1.195 81 L CA -0.251 54.613 54.840 0.041 0.000 1.003 81 L CB 0.063 42.169 42.059 0.079 0.000 1.328 81 L HN 0.501 nan 8.230 nan 0.000 0.540 82 S N -1.060 114.659 115.700 0.031 0.000 2.474 82 S HA 0.538 5.063 4.470 0.093 0.000 0.224 82 S C -2.564 172.030 174.600 -0.010 0.000 1.209 82 S CA -0.868 57.339 58.200 0.012 0.000 1.212 82 S CB -0.160 63.061 63.200 0.035 0.000 1.137 82 S HN 0.181 nan 8.310 nan 0.000 0.446 83 P HA 0.263 nan 4.420 nan 0.000 0.272 83 P C -0.056 177.205 177.300 -0.065 0.000 1.240 83 P CA -0.055 63.027 63.100 -0.029 0.000 0.791 83 P CB 0.747 32.433 31.700 -0.023 0.000 0.978 84 D N -0.899 119.429 120.400 -0.119 0.000 2.133 84 D HA -0.138 4.558 4.640 0.093 0.000 0.195 84 D C 0.624 176.666 176.300 -0.429 0.000 0.997 84 D CA 1.821 55.636 54.000 -0.307 0.000 0.840 84 D CB -0.167 40.395 40.800 -0.398 0.000 0.947 84 D HN 0.484 nan 8.370 nan 0.000 0.452 85 H N -2.463 116.624 119.070 0.028 0.000 2.894 85 H HA 0.136 4.748 4.556 0.093 0.000 0.368 85 H C 0.914 176.285 175.328 0.071 0.000 1.181 85 H CA -0.600 55.480 56.048 0.053 0.000 1.146 85 H CB 1.182 30.972 29.762 0.046 0.000 1.839 85 H HN -0.017 nan 8.280 nan 0.000 0.557 86 H N 1.126 120.300 119.070 0.172 0.000 2.326 86 H HA -0.089 4.523 4.556 0.093 0.000 0.301 86 H C -0.671 174.718 175.328 0.102 0.000 1.081 86 H CA 1.863 57.987 56.048 0.127 0.000 1.334 86 H CB 0.633 30.489 29.762 0.156 0.000 1.385 86 H HN 0.790 nan 8.280 nan 0.000 0.504 87 D N -1.081 119.406 120.400 0.145 0.000 2.663 87 D HA 0.272 4.968 4.640 0.093 0.000 0.233 87 D C -2.281 174.051 176.300 0.052 0.000 1.240 87 D CA -1.263 52.770 54.000 0.054 0.000 0.774 87 D CB 1.398 42.230 40.800 0.052 0.000 1.443 87 D HN 0.043 nan 8.370 nan 0.000 0.441 88 P HA 0.355 nan 4.420 nan 0.000 0.345 88 P C -0.287 177.022 177.300 0.015 0.000 1.344 88 P CA -0.573 62.532 63.100 0.009 0.000 0.803 88 P CB -0.145 31.554 31.700 -0.001 0.000 1.876 89 S N -1.479 114.223 115.700 0.005 0.000 2.603 89 S HA 0.084 4.610 4.470 0.093 0.000 0.268 89 S C 1.117 175.726 174.600 0.015 0.000 1.317 89 S CA -0.309 57.890 58.200 -0.001 0.000 1.012 89 S CB 1.224 64.422 63.200 -0.005 0.000 0.926 89 S HN 0.397 nan 8.310 nan 0.000 0.539 90 Q N 1.628 121.433 119.800 0.008 0.000 2.224 90 Q HA 0.033 4.429 4.340 0.093 0.000 0.203 90 Q C 2.096 178.105 176.000 0.013 0.000 0.970 90 Q CA 1.810 57.620 55.803 0.013 0.000 0.865 90 Q CB -0.901 27.838 28.738 0.001 0.000 0.922 90 Q HN 0.942 nan 8.270 nan 0.000 0.445 91 A N -0.653 122.173 122.820 0.009 0.000 1.877 91 A HA -0.212 4.163 4.320 0.093 0.000 0.216 91 A C 2.372 179.965 177.584 0.015 0.000 1.186 91 A CA 1.546 53.590 52.037 0.011 0.000 0.620 91 A CB -1.148 17.858 19.000 0.009 0.000 0.822 91 A HN 0.581 nan 8.150 nan 0.000 0.443 92 C N -1.248 118.060 119.300 0.013 0.000 2.422 92 C HA -0.028 4.488 4.460 0.093 0.000 0.279 92 C C 2.578 177.580 174.990 0.020 0.000 1.305 92 C CA 1.028 60.053 59.018 0.012 0.000 1.757 92 C CB -1.522 26.220 27.740 0.004 0.000 1.962 92 C HN 0.695 nan 8.230 nan 0.000 0.499 93 L N 1.294 122.535 121.223 0.030 0.000 2.027 93 L HA -0.070 4.325 4.340 0.093 0.000 0.206 93 L C 2.337 179.227 176.870 0.033 0.000 1.074 93 L CA 1.933 56.798 54.840 0.043 0.000 0.745 93 L CB -0.314 41.783 42.059 0.064 0.000 0.898 93 L HN 0.480 nan 8.230 nan 0.000 0.433 94 I N -3.610 116.974 120.570 0.025 0.000 2.876 94 I HA -0.135 4.091 4.170 0.093 0.000 0.264 94 I C 2.331 178.460 176.117 0.020 0.000 1.204 94 I CA 0.699 62.011 61.300 0.019 0.000 1.485 94 I CB -0.613 37.394 38.000 0.011 0.000 1.103 94 I HN 0.402 nan 8.210 nan 0.000 0.446 95 Q N 2.255 122.070 119.800 0.024 0.000 2.012 95 Q HA -0.207 4.189 4.340 0.093 0.000 0.211 95 Q C -0.367 175.656 176.000 0.039 0.000 1.009 95 Q CA 3.415 59.237 55.803 0.033 0.000 0.866 95 Q CB -1.082 27.680 28.738 0.040 0.000 0.945 95 Q HN 0.421 nan 8.270 nan 0.000 0.414 96 P HA -0.147 nan 4.420 nan 0.000 0.217 96 P C 1.299 178.617 177.300 0.030 0.000 1.150 96 P CA 1.241 64.369 63.100 0.046 0.000 0.832 96 P CB -0.205 31.521 31.700 0.044 0.000 0.787 97 L N -1.232 120.005 121.223 0.023 0.000 2.187 97 L HA -0.110 4.286 4.340 0.093 0.000 0.213 97 L C 2.501 179.376 176.870 0.007 0.000 1.100 97 L CA 1.119 55.967 54.840 0.014 0.000 0.765 97 L CB -0.881 41.186 42.059 0.013 0.000 0.904 97 L HN -0.078 nan 8.230 nan 0.000 0.437 98 L N -0.688 120.540 121.223 0.009 0.000 2.567 98 L HA 0.212 4.608 4.340 0.093 0.000 0.225 98 L C 1.462 178.333 176.870 0.000 0.000 1.119 98 L CA 0.471 55.312 54.840 0.001 0.000 0.871 98 L CB -0.153 41.907 42.059 0.000 0.000 1.036 98 L HN 0.415 nan 8.230 nan 0.000 0.459 99 G N 0.673 109.478 108.800 0.008 0.000 2.147 99 G HA2 -0.256 3.760 3.960 0.093 0.000 0.244 99 G HA3 -0.256 3.760 3.960 0.093 0.000 0.244 99 G C 0.257 175.156 174.900 -0.001 0.000 1.005 99 G CA -0.118 44.984 45.100 0.003 0.000 0.713 99 G HN 0.206 nan 8.290 nan 0.000 0.515 100 L N -0.640 120.590 121.223 0.013 0.000 2.472 100 L HA 0.426 4.822 4.340 0.093 0.000 0.260 100 L C 1.734 178.610 176.870 0.010 0.000 1.209 100 L CA -0.614 54.234 54.840 0.014 0.000 0.817 100 L CB 0.224 42.299 42.059 0.028 0.000 1.106 100 L HN 0.172 nan 8.230 nan 0.000 0.479 101 R N -0.713 119.784 120.500 -0.004 0.000 2.747 101 R HA 0.127 4.523 4.340 0.093 0.000 0.278 101 R C -0.097 176.234 176.300 0.053 0.000 1.153 101 R CA -0.419 55.653 56.100 -0.047 0.000 1.206 101 R CB 0.175 30.452 30.300 -0.038 0.000 1.161 101 R HN 0.537 nan 8.270 nan 0.000 0.589 102 H N 1.029 120.103 119.070 0.006 0.000 2.768 102 H HA 0.110 4.721 4.556 0.093 0.000 0.219 102 H C -0.017 175.315 175.328 0.006 0.000 1.898 102 H CA -0.662 55.389 56.048 0.005 0.000 1.313 102 H CB -0.652 29.112 29.762 0.004 0.000 1.701 102 H HN 0.292 nan 8.280 nan 0.000 0.534 103 I N -1.299 119.340 120.570 0.115 0.000 2.834 103 I HA 0.352 4.577 4.170 0.093 0.000 0.305 103 I C -2.135 174.014 176.117 0.053 0.000 1.008 103 I CA -2.867 58.474 61.300 0.068 0.000 1.273 103 I CB 0.375 38.405 38.000 0.049 0.000 1.432 103 I HN 0.035 nan 8.210 nan 0.000 0.557 104 P HA 0.072 nan 4.420 nan 0.000 0.262 104 P C -0.676 176.638 177.300 0.023 0.000 1.199 104 P CA 0.082 63.197 63.100 0.025 0.000 0.763 104 P CB 0.652 32.364 31.700 0.019 0.000 0.790 105 V N 3.327 123.252 119.914 0.019 0.000 2.638 105 V HA 0.797 4.973 4.120 0.093 0.000 0.306 105 V C -0.531 175.569 176.094 0.010 0.000 1.052 105 V CA -1.061 61.249 62.300 0.016 0.000 0.885 105 V CB 1.576 33.411 31.823 0.019 0.000 0.999 105 V HN 0.488 nan 8.190 nan 0.000 0.424 106 L N 0.553 121.781 121.223 0.009 0.000 2.434 106 L HA 0.856 5.252 4.340 0.093 0.000 0.260 106 L C -0.992 175.881 176.870 0.005 0.000 0.983 106 L CA -0.653 54.191 54.840 0.006 0.000 0.820 106 L CB 2.184 44.247 42.059 0.007 0.000 1.361 106 L HN 0.455 nan 8.230 nan 0.000 0.410 107 D N 2.195 122.595 120.400 -0.001 0.000 2.339 107 D HA 0.631 5.327 4.640 0.093 0.000 0.245 107 D C -0.142 176.158 176.300 -0.001 0.000 1.115 107 D CA 0.264 54.261 54.000 -0.004 0.000 0.917 107 D CB 1.767 42.559 40.800 -0.014 0.000 1.192 107 D HN 0.694 nan 8.370 nan 0.000 0.428 108 I N -2.150 118.419 120.570 -0.002 0.000 2.957 108 I HA 0.640 4.866 4.170 0.093 0.000 0.310 108 I C -0.624 175.476 176.117 -0.028 0.000 1.063 108 I CA -1.015 60.284 61.300 -0.002 0.000 1.033 108 I CB 2.079 40.092 38.000 0.021 0.000 1.230 108 I HN -0.139 nan 8.210 nan 0.000 0.447 109 R N 3.254 123.724 120.500 -0.050 0.000 2.521 109 R HA 0.586 4.982 4.340 0.093 0.000 0.295 109 R C -0.680 175.511 176.300 -0.182 0.000 1.183 109 R CA -0.494 55.556 56.100 -0.084 0.000 0.957 109 R CB 1.733 32.005 30.300 -0.048 0.000 1.171 109 R HN 0.943 nan 8.270 nan 0.000 0.494 110 A N 2.223 124.875 122.820 -0.280 0.000 2.624 110 A HA 0.232 4.608 4.320 0.093 0.000 0.287 110 A C 0.110 177.445 177.584 -0.414 0.000 1.087 110 A CA -0.192 51.496 52.037 -0.582 0.000 0.964 110 A CB 0.338 18.690 19.000 -1.081 0.000 1.231 110 A HN 0.683 nan 8.150 nan 0.000 0.551 111 Q N -1.906 117.757 119.800 -0.229 0.000 1.261 111 Q HA -0.264 4.132 4.340 0.093 0.000 0.355 111 Q C 0.987 176.910 176.000 -0.128 0.000 0.992 111 Q CA 1.826 57.535 55.803 -0.156 0.000 0.652 111 Q CB -1.610 27.024 28.738 -0.174 0.000 4.564 111 Q HN 0.617 nan 8.270 nan 0.000 0.538 112 C N 0.067 119.305 119.300 -0.104 0.000 2.511 112 C HA 0.041 4.557 4.460 0.093 0.000 0.277 112 C C 1.689 176.650 174.990 -0.047 0.000 1.451 112 C CA 0.731 59.730 59.018 -0.032 0.000 1.735 112 C CB -1.129 26.649 27.740 0.062 0.000 1.704 112 C HN 0.517 nan 8.230 nan 0.000 0.571 113 S N 0.843 116.474 115.700 -0.116 0.000 2.710 113 S HA 0.103 4.629 4.470 0.093 0.000 0.224 113 S C 1.956 176.560 174.600 0.007 0.000 0.948 113 S CA 0.487 58.670 58.200 -0.029 0.000 0.949 113 S CB -0.081 63.121 63.200 0.004 0.000 0.778 113 S HN 0.779 nan 8.310 nan 0.000 0.498 114 G N 1.901 110.678 108.800 -0.038 0.000 2.485 114 G HA2 -0.200 3.815 3.960 0.093 0.000 0.221 114 G HA3 -0.200 3.815 3.960 0.093 0.000 0.221 114 G C 1.249 176.185 174.900 0.060 0.000 1.115 114 G CA 0.524 45.620 45.100 -0.007 0.000 0.751 114 G HN 0.510 nan 8.290 nan 0.000 0.567 115 L N -0.248 121.010 121.223 0.058 0.000 2.127 115 L HA 0.224 4.620 4.340 0.093 0.000 0.203 115 L C 2.615 179.515 176.870 0.050 0.000 1.080 115 L CA 0.908 55.770 54.840 0.036 0.000 0.768 115 L CB -0.261 41.810 42.059 0.020 0.000 0.924 115 L HN 0.214 nan 8.230 nan 0.000 0.444 116 L N -1.333 119.943 121.223 0.088 0.000 2.095 116 L HA -0.202 4.194 4.340 0.093 0.000 0.204 116 L C 2.603 179.506 176.870 0.056 0.000 1.080 116 L CA 0.886 55.770 54.840 0.073 0.000 0.759 116 L CB -0.749 41.357 42.059 0.079 0.000 0.914 116 L HN 0.183 nan 8.230 nan 0.000 0.439 117 Y N 0.723 121.000 120.300 -0.039 0.000 2.165 117 Y HA -0.187 4.410 4.550 0.078 0.000 0.286 117 Y C 2.588 178.469 175.900 -0.031 0.000 1.155 117 Y CA 1.615 59.688 58.100 -0.045 0.000 1.164 117 Y CB -0.910 37.516 38.460 -0.057 0.000 0.978 117 Y HN 0.112 nan 8.280 nan 0.000 0.513 118 G N -0.927 107.949 108.800 0.126 0.000 2.403 118 G HA2 -0.196 3.819 3.960 0.093 0.000 0.216 118 G HA3 -0.196 3.819 3.960 0.093 0.000 0.216 118 G C 1.596 176.511 174.900 0.026 0.000 1.154 118 G CA 0.755 45.891 45.100 0.061 0.000 0.784 118 G HN 0.312 nan 8.290 nan 0.000 0.538 119 L N 0.512 121.745 121.223 0.016 0.000 2.056 119 L HA 0.035 4.431 4.340 0.093 0.000 0.207 119 L C 2.733 179.599 176.870 -0.006 0.000 1.078 119 L CA 2.169 57.009 54.840 0.000 0.000 0.749 119 L CB -0.754 41.301 42.059 -0.006 0.000 0.901 119 L HN 0.295 nan 8.230 nan 0.000 0.433 120 Q N -1.213 118.570 119.800 -0.028 0.000 2.096 120 Q HA -0.208 4.188 4.340 0.093 0.000 0.204 120 Q C 2.042 178.019 176.000 -0.038 0.000 0.982 120 Q CA 1.970 57.740 55.803 -0.055 0.000 0.850 120 Q CB -0.160 28.497 28.738 -0.135 0.000 0.901 120 Q HN 0.393 nan 8.270 nan 0.000 0.422 121 M N -0.510 119.076 119.600 -0.024 0.000 2.117 121 M HA -0.056 4.479 4.480 0.093 0.000 0.262 121 M C 2.147 178.446 176.300 -0.003 0.000 1.065 121 M CA 1.636 56.931 55.300 -0.009 0.000 1.114 121 M CB -1.529 31.077 32.600 0.011 0.000 1.361 121 M HN 0.366 nan 8.290 nan 0.000 0.408 122 A N 0.149 122.970 122.820 0.002 0.000 1.858 122 A HA -0.205 4.171 4.320 0.093 0.000 0.216 122 A C 2.399 179.984 177.584 0.002 0.000 1.190 122 A CA 1.987 54.027 52.037 0.005 0.000 0.617 122 A CB -0.816 18.189 19.000 0.008 0.000 0.827 122 A HN 0.462 nan 8.150 nan 0.000 0.443 123 R N -0.558 119.945 120.500 0.004 0.000 2.112 123 R HA -0.180 4.216 4.340 0.093 0.000 0.242 123 R C 2.289 178.588 176.300 -0.002 0.000 1.137 123 R CA 2.022 58.126 56.100 0.006 0.000 0.944 123 R CB -0.950 29.356 30.300 0.010 0.000 0.857 123 R HN 0.479 nan 8.270 nan 0.000 0.435 124 G N 0.587 109.382 108.800 -0.008 0.000 2.491 124 G HA2 -0.306 3.710 3.960 0.093 0.000 0.218 124 G HA3 -0.306 3.710 3.960 0.093 0.000 0.218 124 G C 1.323 176.218 174.900 -0.009 0.000 1.180 124 G CA 0.689 45.782 45.100 -0.010 0.000 0.774 124 G HN 0.359 nan 8.290 nan 0.000 0.562 125 Q N 0.143 119.938 119.800 -0.007 0.000 2.050 125 Q HA -0.010 4.385 4.340 0.093 0.000 0.202 125 Q C 2.773 178.765 176.000 -0.014 0.000 0.980 125 Q CA 0.925 56.723 55.803 -0.008 0.000 0.840 125 Q CB -0.337 28.399 28.738 -0.004 0.000 0.898 125 Q HN 0.592 nan 8.270 nan 0.000 0.424 126 I N 0.562 121.123 120.570 -0.015 0.000 2.163 126 I HA -0.264 3.962 4.170 0.093 0.000 0.240 126 I C 2.205 178.309 176.117 -0.021 0.000 1.081 126 I CA 0.932 62.216 61.300 -0.027 0.000 1.353 126 I CB -0.270 37.715 38.000 -0.026 0.000 1.054 126 I HN 0.102 nan 8.210 nan 0.000 0.407 127 L N 0.402 121.618 121.223 -0.012 0.000 2.456 127 L HA -0.114 4.282 4.340 0.093 0.000 0.224 127 L C 2.284 179.148 176.870 -0.009 0.000 1.148 127 L CA 0.663 55.498 54.840 -0.008 0.000 0.825 127 L CB -0.508 41.549 42.059 -0.003 0.000 0.937 127 L HN 0.254 nan 8.230 nan 0.000 0.450 128 A N -0.722 122.092 122.820 -0.011 0.000 2.308 128 A HA 0.376 4.752 4.320 0.093 0.000 0.217 128 A C 1.667 179.244 177.584 -0.011 0.000 1.216 128 A CA 0.583 52.614 52.037 -0.009 0.000 0.864 128 A CB -0.038 18.957 19.000 -0.008 0.000 0.902 128 A HN 0.434 nan 8.150 nan 0.000 0.499 129 G N -0.810 107.981 108.800 -0.016 0.000 2.147 129 G HA2 -0.230 3.785 3.960 0.093 0.000 0.244 129 G HA3 -0.230 3.785 3.960 0.093 0.000 0.244 129 G C 0.568 175.458 174.900 -0.018 0.000 1.005 129 G CA 0.526 45.615 45.100 -0.018 0.000 0.713 129 G HN 0.491 nan 8.290 nan 0.000 0.515 130 L N -0.931 120.282 121.223 -0.017 0.000 2.590 130 L HA 0.629 5.024 4.340 0.093 0.000 0.227 130 L C 1.242 178.103 176.870 -0.014 0.000 1.099 130 L CA 0.844 55.677 54.840 -0.012 0.000 0.872 130 L CB 0.252 42.307 42.059 -0.007 0.000 1.088 130 L HN 0.597 nan 8.230 nan 0.000 0.479 131 A N -0.618 122.187 122.820 -0.026 0.000 2.549 131 A HA 0.535 4.910 4.320 0.093 0.000 0.297 131 A C 0.220 177.756 177.584 -0.080 0.000 1.061 131 A CA -0.563 51.453 52.037 -0.035 0.000 0.690 131 A CB 1.846 20.836 19.000 -0.016 0.000 1.287 131 A HN -0.007 nan 8.150 nan 0.000 0.402 132 R N -0.242 120.174 120.500 -0.141 0.000 2.123 132 R HA 0.126 4.522 4.340 0.093 0.000 0.209 132 R C -0.444 175.556 176.300 -0.500 0.000 1.078 132 R CA 0.598 56.501 56.100 -0.329 0.000 1.028 132 R CB 0.116 30.158 30.300 -0.430 0.000 0.939 132 R HN 0.826 nan 8.270 nan 0.000 0.463 133 H N 0.011 119.085 119.070 0.007 0.000 2.547 133 H HA 0.350 4.961 4.556 0.092 0.000 0.342 133 H C -1.038 174.290 175.328 0.001 0.000 1.048 133 H CA -0.639 55.411 56.048 0.004 0.000 1.204 133 H CB 2.129 31.892 29.762 0.002 0.000 1.493 133 H HN -0.150 nan 8.280 nan 0.000 0.511 134 V N 4.281 124.255 119.914 0.099 0.000 2.540 134 V HA 0.145 4.321 4.120 0.093 0.000 0.302 134 V C -0.295 175.823 176.094 0.040 0.000 1.035 134 V CA -0.847 61.485 62.300 0.053 0.000 0.873 134 V CB 2.459 34.297 31.823 0.027 0.000 0.992 134 V HN 0.419 nan 8.190 nan 0.000 0.428 135 L N 6.491 127.730 121.223 0.028 0.000 2.272 135 L HA 0.654 5.050 4.340 0.093 0.000 0.289 135 L C -0.455 176.416 176.870 0.002 0.000 1.032 135 L CA 0.153 54.998 54.840 0.009 0.000 0.810 135 L CB 1.460 43.523 42.059 0.006 0.000 1.205 135 L HN 0.473 nan 8.230 nan 0.000 0.422 136 V N 6.177 126.085 119.914 -0.009 0.000 2.357 136 V HA 0.502 4.678 4.120 0.093 0.000 0.284 136 V C -0.353 175.734 176.094 -0.012 0.000 1.018 136 V CA -0.683 61.613 62.300 -0.008 0.000 0.841 136 V CB 1.583 33.400 31.823 -0.011 0.000 0.991 136 V HN 0.499 nan 8.190 nan 0.000 0.437 137 V N 3.712 123.624 119.914 -0.003 0.000 2.448 137 V HA 0.376 4.552 4.120 0.093 0.000 0.295 137 V C -0.141 175.956 176.094 0.005 0.000 1.025 137 V CA -0.474 61.825 62.300 -0.001 0.000 0.859 137 V CB 1.668 33.492 31.823 0.001 0.000 0.988 137 V HN 0.958 nan 8.190 nan 0.000 0.431 138 C N 4.346 123.652 119.300 0.009 0.000 2.251 138 C HA 0.855 5.371 4.460 0.093 0.000 0.323 138 C C 0.883 175.886 174.990 0.023 0.000 1.241 138 C CA -0.622 58.405 59.018 0.015 0.000 1.601 138 C CB -0.212 27.538 27.740 0.017 0.000 2.251 138 C HN 1.084 nan 8.230 nan 0.000 0.488 139 G N 2.894 111.707 108.800 0.022 0.000 2.571 139 G HA2 0.768 4.784 3.960 0.093 0.000 0.304 139 G HA3 0.768 4.784 3.960 0.093 0.000 0.304 139 G C -1.412 173.508 174.900 0.032 0.000 1.314 139 G CA -0.212 44.906 45.100 0.030 0.000 0.975 139 G HN 0.627 nan 8.290 nan 0.000 0.485 140 E N 0.530 120.756 120.200 0.042 0.000 2.331 140 E HA 0.388 4.794 4.350 0.093 0.000 0.275 140 E C -1.344 175.282 176.600 0.044 0.000 0.895 140 E CA -0.802 55.626 56.400 0.047 0.000 0.753 140 E CB 2.863 32.600 29.700 0.062 0.000 1.216 140 E HN 0.203 nan 8.360 nan 0.000 0.434 141 V N 3.687 123.621 119.914 0.033 0.000 2.250 141 V HA 0.175 4.350 4.120 0.093 0.000 0.268 141 V C 0.896 176.998 176.094 0.014 0.000 1.043 141 V CA -0.052 62.255 62.300 0.013 0.000 0.814 141 V CB 0.330 32.148 31.823 -0.007 0.000 1.072 141 V HN 0.606 nan 8.190 nan 0.000 0.451 142 L N 2.406 123.643 121.223 0.023 0.000 2.567 142 L HA 0.035 4.431 4.340 0.093 0.000 0.225 142 L C 2.357 179.213 176.870 -0.023 0.000 1.119 142 L CA 0.714 55.594 54.840 0.066 0.000 0.871 142 L CB 0.164 42.284 42.059 0.101 0.000 1.036 142 L HN 0.768 nan 8.230 nan 0.000 0.459 143 S N -0.557 115.023 115.700 -0.200 0.000 2.428 143 S HA -0.114 4.411 4.470 0.093 0.000 0.230 143 S C 1.697 176.189 174.600 -0.180 0.000 1.014 143 S CA 0.548 58.498 58.200 -0.417 0.000 0.957 143 S CB -0.159 62.471 63.200 -0.951 0.000 0.784 143 S HN 0.382 nan 8.310 nan 0.000 0.499 144 K N 0.741 121.080 120.400 -0.102 0.000 2.444 144 K HA 0.207 4.583 4.320 0.093 0.000 0.193 144 K C 0.852 177.430 176.600 -0.036 0.000 1.024 144 K CA 0.128 56.382 56.287 -0.056 0.000 1.077 144 K CB 0.129 32.600 32.500 -0.048 0.000 0.833 144 K HN 0.319 nan 8.250 nan 0.000 0.517 145 R N 0.467 120.966 120.500 -0.002 0.000 2.700 145 R HA 0.280 4.676 4.340 0.093 0.000 0.377 145 R C -0.389 175.970 176.300 0.099 0.000 1.130 145 R CA -0.185 55.919 56.100 0.005 0.000 1.055 145 R CB 0.368 30.662 30.300 -0.011 0.000 1.387 145 R HN 0.031 nan 8.270 nan 0.000 0.580 146 M N 1.353 120.989 119.600 0.061 0.000 2.084 146 M HA 0.100 4.636 4.480 0.093 0.000 0.351 146 M C -0.267 176.069 176.300 0.060 0.000 1.240 146 M CA -0.249 55.101 55.300 0.083 0.000 1.083 146 M CB 1.029 33.663 32.600 0.056 0.000 1.593 146 M HN -0.149 nan 8.290 nan 0.000 0.463 147 D N 2.788 123.238 120.400 0.083 0.000 2.411 147 D HA 0.173 4.869 4.640 0.093 0.000 0.225 147 D C 0.049 176.377 176.300 0.048 0.000 1.156 147 D CA -0.391 53.642 54.000 0.055 0.000 0.874 147 D CB 0.838 41.679 40.800 0.069 0.000 1.034 147 D HN 0.638 nan 8.370 nan 0.000 0.502 148 C N 2.536 121.854 119.300 0.030 0.000 2.618 148 C HA 0.077 4.592 4.460 0.093 0.000 0.264 148 C C 1.449 176.446 174.990 0.011 0.000 1.334 148 C CA -0.052 58.978 59.018 0.020 0.000 1.731 148 C CB -1.672 26.076 27.740 0.014 0.000 1.852 148 C HN 0.687 nan 8.230 nan 0.000 0.566 149 S N 1.429 117.137 115.700 0.014 0.000 2.587 149 S HA 0.032 4.557 4.470 0.093 0.000 0.260 149 S C 0.590 175.199 174.600 0.015 0.000 1.353 149 S CA 0.200 58.407 58.200 0.011 0.000 0.995 149 S CB 0.488 63.696 63.200 0.013 0.000 0.912 149 S HN 0.364 nan 8.310 nan 0.000 0.568 150 D N 0.254 120.662 120.400 0.013 0.000 2.219 150 D HA -0.035 4.660 4.640 0.093 0.000 0.205 150 D C 1.911 178.230 176.300 0.032 0.000 0.970 150 D CA 0.805 54.817 54.000 0.020 0.000 0.851 150 D CB -0.280 40.532 40.800 0.020 0.000 0.943 150 D HN 0.557 nan 8.370 nan 0.000 0.488 151 R N 0.201 120.720 120.500 0.031 0.000 2.148 151 R HA -0.031 4.365 4.340 0.093 0.000 0.227 151 R C 1.727 178.057 176.300 0.049 0.000 1.103 151 R CA 1.183 57.306 56.100 0.038 0.000 0.983 151 R CB -0.055 30.265 30.300 0.034 0.000 0.874 151 R HN 0.209 nan 8.270 nan 0.000 0.451 152 G N -0.994 107.836 108.800 0.050 0.000 2.939 152 G HA2 -0.011 4.004 3.960 0.093 0.000 0.216 152 G HA3 -0.011 4.004 3.960 0.093 0.000 0.216 152 G C 1.184 176.121 174.900 0.061 0.000 1.125 152 G CA -0.403 44.737 45.100 0.066 0.000 0.766 152 G HN 0.176 nan 8.290 nan 0.000 0.541 153 R N 1.468 121.996 120.500 0.047 0.000 2.091 153 R HA -0.157 4.239 4.340 0.093 0.000 0.238 153 R C 2.552 178.881 176.300 0.050 0.000 1.136 153 R CA 1.661 57.785 56.100 0.040 0.000 0.959 153 R CB -0.242 30.078 30.300 0.034 0.000 0.856 153 R HN 0.490 nan 8.270 nan 0.000 0.437 154 N N 0.991 119.724 118.700 0.055 0.000 2.184 154 N HA -0.215 4.581 4.740 0.093 0.000 0.190 154 N C 1.518 177.050 175.510 0.037 0.000 1.011 154 N CA 1.465 54.545 53.050 0.052 0.000 0.867 154 N CB -0.342 38.175 38.487 0.049 0.000 0.993 154 N HN 0.203 nan 8.380 nan 0.000 0.433 155 L N 0.310 121.554 121.223 0.034 0.000 2.286 155 L HA 0.225 4.620 4.340 0.093 0.000 0.203 155 L C 2.075 178.957 176.870 0.021 0.000 1.068 155 L CA 1.282 56.126 54.840 0.007 0.000 0.811 155 L CB -0.901 41.147 42.059 -0.019 0.000 0.989 155 L HN 0.328 nan 8.230 nan 0.000 0.467 156 S N 0.046 115.776 115.700 0.051 0.000 2.481 156 S HA -0.121 4.405 4.470 0.093 0.000 0.231 156 S C 1.994 176.628 174.600 0.056 0.000 0.996 156 S CA 0.896 59.136 58.200 0.065 0.000 0.942 156 S CB -1.140 62.106 63.200 0.077 0.000 0.768 156 S HN 0.598 nan 8.310 nan 0.000 0.520 157 I N -1.313 119.281 120.570 0.039 0.000 2.700 157 I HA -0.010 4.216 4.170 0.093 0.000 0.261 157 I C 1.795 177.930 176.117 0.030 0.000 1.219 157 I CA 1.226 62.543 61.300 0.028 0.000 1.463 157 I CB -0.443 37.573 38.000 0.027 0.000 1.092 157 I HN 0.213 nan 8.210 nan 0.000 0.452 158 L N 0.332 121.575 121.223 0.034 0.000 2.470 158 L HA 0.312 4.708 4.340 0.093 0.000 0.219 158 L C 0.872 177.773 176.870 0.053 0.000 1.071 158 L CA -0.096 54.760 54.840 0.027 0.000 0.850 158 L CB 0.099 42.160 42.059 0.004 0.000 1.040 158 L HN 0.128 nan 8.230 nan 0.000 0.475 159 L N 0.955 122.223 121.223 0.076 0.000 2.410 159 L HA 0.307 4.703 4.340 0.093 0.000 0.273 159 L C 0.571 177.564 176.870 0.204 0.000 1.144 159 L CA -0.163 54.734 54.840 0.095 0.000 0.863 159 L CB 0.245 42.350 42.059 0.077 0.000 1.140 159 L HN 0.004 nan 8.230 nan 0.000 0.463 160 G N 2.058 110.960 108.800 0.171 0.000 2.714 160 G HA2 0.586 4.602 3.960 0.093 0.000 0.292 160 G HA3 0.586 4.602 3.960 0.093 0.000 0.292 160 G C -1.559 173.441 174.900 0.167 0.000 1.308 160 G CA -0.508 44.741 45.100 0.248 0.000 0.964 160 G HN 0.465 nan 8.290 nan 0.000 0.484 161 D N -0.819 119.705 120.400 0.207 0.000 2.350 161 D HA 0.701 5.397 4.640 0.093 0.000 0.245 161 D C 0.236 176.621 176.300 0.141 0.000 1.036 161 D CA 0.099 54.180 54.000 0.135 0.000 0.848 161 D CB 1.904 42.773 40.800 0.115 0.000 1.307 161 D HN 0.811 nan 8.370 nan 0.000 0.469 162 G N -0.775 108.086 108.800 0.102 0.000 2.489 162 G HA2 0.643 4.659 3.960 0.093 0.000 0.291 162 G HA3 0.643 4.659 3.960 0.093 0.000 0.291 162 G C -1.952 172.995 174.900 0.079 0.000 1.487 162 G CA -0.549 44.611 45.100 0.099 0.000 0.795 162 G HN 0.566 nan 8.290 nan 0.000 0.513 163 A N -0.807 122.065 122.820 0.086 0.000 2.455 163 A HA 0.967 5.343 4.320 0.093 0.000 0.300 163 A C -0.058 177.582 177.584 0.093 0.000 1.040 163 A CA -0.015 52.063 52.037 0.068 0.000 0.697 163 A CB 1.959 20.985 19.000 0.042 0.000 1.265 163 A HN 2.105 nan 8.150 nan 0.000 0.407 164 G N 0.063 108.904 108.800 0.069 0.000 2.566 164 G HA2 0.781 4.796 3.960 0.093 0.000 0.311 164 G HA3 0.781 4.796 3.960 0.093 0.000 0.311 164 G C -0.551 174.363 174.900 0.024 0.000 1.322 164 G CA 0.140 45.283 45.100 0.071 0.000 0.969 164 G HN 1.630 nan 8.290 nan 0.000 0.490 165 A N 0.918 123.743 122.820 0.007 0.000 2.374 165 A HA 0.851 5.227 4.320 0.093 0.000 0.317 165 A C -1.085 176.454 177.584 -0.074 0.000 1.094 165 A CA -0.828 51.192 52.037 -0.028 0.000 0.765 165 A CB 2.259 21.244 19.000 -0.025 0.000 1.268 165 A HN 1.574 nan 8.150 nan 0.000 0.438 166 V N 2.369 122.231 119.914 -0.087 0.000 2.735 166 V HA 0.626 4.801 4.120 0.093 0.000 0.310 166 V C -0.989 175.053 176.094 -0.087 0.000 1.061 166 V CA -0.472 61.746 62.300 -0.136 0.000 0.913 166 V CB 2.112 33.825 31.823 -0.182 0.000 1.005 166 V HN 0.779 nan 8.190 nan 0.000 0.428 167 V N 6.756 126.619 119.914 -0.085 0.000 2.394 167 V HA 0.480 4.656 4.120 0.093 0.000 0.282 167 V C -0.218 175.868 176.094 -0.013 0.000 1.031 167 V CA -0.430 61.851 62.300 -0.031 0.000 0.881 167 V CB 1.686 33.496 31.823 -0.022 0.000 0.982 167 V HN 0.660 nan 8.190 nan 0.000 0.451 168 V N 4.281 124.208 119.914 0.022 0.000 2.398 168 V HA 0.628 4.804 4.120 0.093 0.000 0.286 168 V C 0.152 176.299 176.094 0.087 0.000 1.026 168 V CA -0.131 62.193 62.300 0.039 0.000 0.868 168 V CB 1.506 33.341 31.823 0.020 0.000 0.982 168 V HN 0.917 nan 8.190 nan 0.000 0.443 169 S N 2.033 117.794 115.700 0.102 0.000 2.632 169 S HA 0.824 5.350 4.470 0.093 0.000 0.289 169 S C 0.064 174.675 174.600 0.019 0.000 1.115 169 S CA -0.441 57.814 58.200 0.092 0.000 0.889 169 S CB 1.906 65.253 63.200 0.246 0.000 1.116 169 S HN 1.115 nan 8.310 nan 0.000 0.486 170 A N 0.693 123.474 122.820 -0.065 0.000 2.498 170 A HA 0.615 4.990 4.320 0.093 0.000 0.239 170 A C 0.622 178.212 177.584 0.010 0.000 1.068 170 A CA 0.252 52.266 52.037 -0.038 0.000 0.766 170 A CB -0.455 18.499 19.000 -0.077 0.000 1.003 170 A HN 0.945 nan 8.150 nan 0.000 0.497 171 G N -0.151 108.660 108.800 0.019 0.000 2.685 171 G HA2 0.552 4.567 3.960 0.093 0.000 0.298 171 G HA3 0.552 4.567 3.960 0.093 0.000 0.298 171 G C -0.202 174.708 174.900 0.017 0.000 1.277 171 G CA -0.349 44.770 45.100 0.031 0.000 0.986 171 G HN 0.639 nan 8.290 nan 0.000 0.487 172 E N -1.006 119.204 120.200 0.017 0.000 2.601 172 E HA 0.198 4.604 4.350 0.093 0.000 0.219 172 E C 0.507 177.110 176.600 0.004 0.000 0.964 172 E CA -0.071 56.335 56.400 0.010 0.000 1.050 172 E CB 1.248 30.955 29.700 0.012 0.000 1.068 172 E HN 0.298 nan 8.360 nan 0.000 0.496 173 S N 0.109 115.810 115.700 0.001 0.000 2.489 173 S HA 0.337 4.863 4.470 0.093 0.000 0.291 173 S C 0.570 175.163 174.600 -0.013 0.000 1.151 173 S CA -0.533 57.662 58.200 -0.008 0.000 1.082 173 S CB 0.708 63.899 63.200 -0.015 0.000 1.019 173 S HN 0.199 nan 8.310 nan 0.000 0.492 174 L N 3.710 124.926 121.223 -0.011 0.000 2.554 174 L HA 0.281 4.677 4.340 0.093 0.000 0.225 174 L C 1.934 178.794 176.870 -0.016 0.000 1.104 174 L CA 0.370 55.204 54.840 -0.009 0.000 0.866 174 L CB -0.064 41.994 42.059 -0.001 0.000 1.047 174 L HN 0.685 nan 8.230 nan 0.000 0.468 175 E N 0.294 120.479 120.200 -0.024 0.000 2.250 175 E HA -0.053 4.352 4.350 0.093 0.000 0.192 175 E C -0.194 176.370 176.600 -0.060 0.000 0.986 175 E CA 0.590 56.973 56.400 -0.030 0.000 0.849 175 E CB 0.336 30.022 29.700 -0.024 0.000 0.797 175 E HN 0.583 nan 8.360 nan 0.000 0.482 176 D N -1.646 118.704 120.400 -0.083 0.000 2.798 176 D HA 0.497 5.192 4.640 0.093 0.000 0.308 176 D C 0.673 176.856 176.300 -0.195 0.000 1.187 176 D CA -0.236 53.670 54.000 -0.157 0.000 1.033 176 D CB 0.164 40.880 40.800 -0.140 0.000 1.445 176 D HN 0.025 nan 8.370 nan 0.000 0.550 177 G N -0.814 107.767 108.800 -0.365 0.000 2.562 177 G HA2 -0.103 3.913 3.960 0.093 0.000 0.250 177 G HA3 -0.103 3.913 3.960 0.093 0.000 0.250 177 G C -0.800 173.791 174.900 -0.515 0.000 1.269 177 G CA -0.147 44.689 45.100 -0.441 0.000 0.919 177 G HN 1.027 nan 8.290 nan 0.000 0.574 178 L N 0.779 121.955 121.223 -0.079 0.000 2.342 178 L HA 0.548 4.944 4.340 0.093 0.000 0.285 178 L C 1.416 178.293 176.870 0.013 0.000 1.095 178 L CA -0.092 54.807 54.840 0.097 0.000 0.843 178 L CB 0.738 42.925 42.059 0.213 0.000 1.201 178 L HN 0.558 nan 8.230 nan 0.000 0.445 179 L N 3.199 124.403 121.223 -0.031 0.000 2.095 179 L HA 0.220 4.615 4.340 0.093 0.000 0.204 179 L C 0.598 177.479 176.870 0.020 0.000 1.080 179 L CA 1.082 55.900 54.840 -0.036 0.000 0.759 179 L CB -0.686 41.300 42.059 -0.123 0.000 0.914 179 L HN 0.739 nan 8.230 nan 0.000 0.439 180 D N -2.239 118.160 120.400 -0.001 0.000 2.653 180 D HA 0.483 5.178 4.640 0.093 0.000 0.258 180 D C -1.961 174.363 176.300 0.040 0.000 1.252 180 D CA -0.504 53.527 54.000 0.052 0.000 0.777 180 D CB 1.703 42.567 40.800 0.106 0.000 1.339 180 D HN -0.245 nan 8.370 nan 0.000 0.422 181 L N 1.555 122.805 121.223 0.045 0.000 2.639 181 L HA 0.532 4.927 4.340 0.093 0.000 0.264 181 L C -1.703 175.174 176.870 0.013 0.000 0.948 181 L CA -0.153 54.703 54.840 0.026 0.000 0.912 181 L CB 1.496 43.563 42.059 0.013 0.000 1.294 181 L HN 0.462 nan 8.230 nan 0.000 0.412 182 R N 5.261 125.775 120.500 0.024 0.000 2.480 182 R HA 0.835 5.231 4.340 0.093 0.000 0.306 182 R C -1.201 175.100 176.300 0.002 0.000 0.958 182 R CA -0.660 55.453 56.100 0.021 0.000 0.861 182 R CB 2.021 32.365 30.300 0.074 0.000 1.171 182 R HN 0.588 nan 8.270 nan 0.000 0.445 183 L N 1.043 122.209 121.223 -0.095 0.000 2.303 183 L HA 0.854 5.249 4.340 0.093 0.000 0.266 183 L C 0.402 177.094 176.870 -0.297 0.000 1.011 183 L CA -0.875 53.820 54.840 -0.242 0.000 0.818 183 L CB 2.308 44.068 42.059 -0.498 0.000 1.326 183 L HN 0.802 nan 8.230 nan 0.000 0.435 184 G N 0.078 108.459 108.800 -0.697 0.000 2.608 184 G HA2 0.783 4.799 3.960 0.093 0.000 0.291 184 G HA3 0.783 4.799 3.960 0.093 0.000 0.291 184 G C -2.186 171.835 174.900 -1.464 0.000 1.425 184 G CA -0.043 44.486 45.100 -0.952 0.000 0.787 184 G HN 0.837 nan 8.290 nan 0.000 0.484 185 A N -0.322 121.798 122.820 -1.167 0.000 2.606 185 A HA 0.784 5.160 4.320 0.093 0.000 0.293 185 A C -2.174 175.243 177.584 -0.279 0.000 1.082 185 A CA -0.410 51.151 52.037 -0.792 0.000 0.685 185 A CB 2.424 21.266 19.000 -0.264 0.000 1.284 185 A HN 0.859 nan 8.150 nan 0.000 0.408 186 D N 0.503 120.979 120.400 0.127 0.000 2.323 186 D HA 0.412 5.107 4.640 0.093 0.000 0.242 186 D C 0.887 177.379 176.300 0.319 0.000 1.347 186 D CA 0.426 54.640 54.000 0.356 0.000 0.988 186 D CB 0.975 42.184 40.800 0.682 0.000 1.314 186 D HN 0.696 nan 8.370 nan 0.000 0.564 187 G N 2.569 111.489 108.800 0.201 0.000 2.679 187 G HA2 -0.205 3.810 3.960 0.093 0.000 0.212 187 G HA3 -0.205 3.810 3.960 0.093 0.000 0.212 187 G C 1.278 176.283 174.900 0.174 0.000 1.137 187 G CA -0.028 45.197 45.100 0.207 0.000 0.787 187 G HN 0.443 nan 8.290 nan 0.000 0.534 188 N N 0.080 118.838 118.700 0.097 0.000 2.272 188 N HA -0.112 4.684 4.740 0.093 0.000 0.185 188 N C 0.798 176.183 175.510 -0.209 0.000 1.014 188 N CA 0.850 53.849 53.050 -0.084 0.000 0.870 188 N CB -0.181 38.181 38.487 -0.210 0.000 0.975 188 N HN 0.453 nan 8.380 nan 0.000 0.433 189 Y N -0.460 119.884 120.300 0.072 0.000 2.470 189 Y HA 0.114 4.734 4.550 0.117 0.000 0.284 189 Y C 1.521 177.481 175.900 0.099 0.000 1.188 189 Y CA -0.570 57.542 58.100 0.021 0.000 1.269 189 Y CB -0.637 37.745 38.460 -0.129 0.000 1.094 189 Y HN -0.055 nan 8.280 nan 0.000 0.518 190 F N 1.996 122.001 119.950 0.092 0.000 2.111 190 F HA -0.338 4.247 4.527 0.097 0.000 0.300 190 F C 1.509 177.353 175.800 0.073 0.000 1.088 190 F CA 2.182 60.223 58.000 0.068 0.000 1.243 190 F CB -0.037 38.983 39.000 0.034 0.000 0.996 190 F HN 0.274 nan 8.300 nan 0.000 0.483 191 D N -0.643 119.912 120.400 0.259 0.000 2.370 191 D HA 0.023 4.719 4.640 0.093 0.000 0.230 191 D C 1.655 178.017 176.300 0.103 0.000 1.143 191 D CA 0.207 54.303 54.000 0.160 0.000 0.834 191 D CB -0.758 40.159 40.800 0.196 0.000 0.944 191 D HN 0.348 nan 8.370 nan 0.000 0.504 192 L N -0.760 120.529 121.223 0.110 0.000 2.141 192 L HA 0.042 4.437 4.340 0.093 0.000 0.209 192 L C 0.266 177.186 176.870 0.083 0.000 1.094 192 L CA 0.631 55.547 54.840 0.127 0.000 0.763 192 L CB -0.029 42.141 42.059 0.186 0.000 0.908 192 L HN 0.230 nan 8.230 nan 0.000 0.437 193 L N 0.583 121.822 121.223 0.028 0.000 2.611 193 L HA 0.443 4.839 4.340 0.093 0.000 0.263 193 L C -0.741 176.107 176.870 -0.037 0.000 0.969 193 L CA -0.435 54.412 54.840 0.013 0.000 0.894 193 L CB 1.477 43.531 42.059 -0.009 0.000 1.229 193 L HN 0.087 nan 8.230 nan 0.000 0.416 194 M N 2.518 122.134 119.600 0.026 0.000 2.531 194 M HA 0.775 5.311 4.480 0.093 0.000 0.286 194 M C -1.505 174.847 176.300 0.086 0.000 1.232 194 M CA -0.292 54.996 55.300 -0.019 0.000 0.877 194 M CB 2.596 35.159 32.600 -0.062 0.000 1.726 194 M HN 0.359 nan 8.290 nan 0.000 0.463 195 T N 2.184 116.767 114.554 0.047 0.000 2.791 195 T HA 0.605 5.011 4.350 0.093 0.000 0.288 195 T C 0.842 175.544 174.700 0.004 0.000 0.999 195 T CA -0.258 61.831 62.100 -0.017 0.000 0.952 195 T CB 1.591 70.369 68.868 -0.149 0.000 0.938 195 T HN 0.778 nan 8.240 nan 0.000 0.444 196 A N 2.660 125.484 122.820 0.006 0.000 2.014 196 A HA 0.587 4.963 4.320 0.093 0.000 0.218 196 A C 1.186 178.750 177.584 -0.034 0.000 1.163 196 A CA 0.719 52.770 52.037 0.024 0.000 0.652 196 A CB -0.037 18.979 19.000 0.026 0.000 0.808 196 A HN 0.954 nan 8.150 nan 0.000 0.449 197 A N -0.625 122.136 122.820 -0.097 0.000 2.539 197 A HA 0.671 5.047 4.320 0.093 0.000 0.296 197 A C -3.041 174.402 177.584 -0.235 0.000 1.073 197 A CA -1.677 50.247 52.037 -0.190 0.000 0.700 197 A CB 0.878 19.778 19.000 -0.166 0.000 1.296 197 A HN 0.059 nan 8.150 nan 0.000 0.405 198 P HA 0.497 nan 4.420 nan 0.000 0.272 198 P C 0.174 176.980 177.300 -0.824 0.000 1.223 198 P CA 0.379 63.006 63.100 -0.788 0.000 0.784 198 P CB 1.259 32.214 31.700 -1.242 0.000 0.923 199 G N -0.397 107.923 108.800 -0.800 0.000 2.466 199 G HA2 0.307 4.323 3.960 0.093 0.000 0.291 199 G HA3 0.307 4.323 3.960 0.093 0.000 0.291 199 G C 0.287 175.240 174.900 0.088 0.000 1.460 199 G CA -0.070 44.895 45.100 -0.224 0.000 0.791 199 G HN 0.394 nan 8.290 nan 0.000 0.505 200 S N -0.837 115.009 115.700 0.245 0.000 2.562 200 S HA 0.274 4.800 4.470 0.093 0.000 0.221 200 S C 2.224 176.878 174.600 0.091 0.000 0.975 200 S CA 1.372 59.691 58.200 0.199 0.000 0.918 200 S CB 0.335 63.635 63.200 0.166 0.000 0.772 200 S HN 1.535 nan 8.310 nan 0.000 0.531 201 A N 1.668 124.521 122.820 0.055 0.000 2.015 201 A HA 0.181 4.557 4.320 0.093 0.000 0.219 201 A C 1.498 179.091 177.584 0.015 0.000 1.163 201 A CA 0.622 52.673 52.037 0.023 0.000 0.646 201 A CB -0.666 18.341 19.000 0.010 0.000 0.806 201 A HN 0.488 nan 8.150 nan 0.000 0.448 202 S N 0.293 115.999 115.700 0.009 0.000 2.593 202 S HA 0.275 4.801 4.470 0.093 0.000 0.269 202 S C -1.260 173.352 174.600 0.020 0.000 1.334 202 S CA -0.762 57.438 58.200 0.001 0.000 1.015 202 S CB 0.498 63.681 63.200 -0.028 0.000 0.912 202 S HN 0.207 nan 8.310 nan 0.000 0.541 203 P HA -0.089 nan 4.420 nan 0.000 0.217 203 P C 0.640 177.960 177.300 0.032 0.000 1.158 203 P CA 1.469 64.580 63.100 0.018 0.000 0.887 203 P CB -0.188 31.517 31.700 0.010 0.000 0.792 204 T N -6.805 107.772 114.554 0.040 0.000 2.887 204 T HA 0.367 4.773 4.350 0.093 0.000 0.292 204 T C 0.519 175.284 174.700 0.109 0.000 1.087 204 T CA -0.800 61.344 62.100 0.075 0.000 1.009 204 T CB 0.718 69.622 68.868 0.060 0.000 1.203 204 T HN -0.199 nan 8.240 nan 0.000 0.518 205 F N 0.969 120.899 119.950 -0.033 0.000 2.045 205 F HA 0.061 4.644 4.527 0.093 0.000 0.297 205 F C 0.900 176.667 175.800 -0.055 0.000 1.114 205 F CA 1.462 59.433 58.000 -0.048 0.000 1.207 205 F CB -0.296 38.659 39.000 -0.074 0.000 0.964 205 F HN 0.434 nan 8.300 nan 0.000 0.486 206 L N 0.988 122.218 121.223 0.011 0.000 2.321 206 L HA 0.209 4.605 4.340 0.093 0.000 0.272 206 L C -0.899 175.949 176.870 -0.036 0.000 1.050 206 L CA -0.474 54.317 54.840 -0.082 0.000 0.893 206 L CB 0.662 42.702 42.059 -0.032 0.000 1.272 206 L HN -0.028 nan 8.230 nan 0.000 0.435 207 D N 1.200 121.568 120.400 -0.053 0.000 2.249 207 D HA 0.073 4.768 4.640 0.093 0.000 0.246 207 D C 1.046 177.327 176.300 -0.031 0.000 1.114 207 D CA -0.181 53.802 54.000 -0.028 0.000 0.854 207 D CB 1.255 42.041 40.800 -0.023 0.000 1.132 207 D HN 0.425 nan 8.370 nan 0.000 0.461 208 E N 2.015 122.203 120.200 -0.020 0.000 2.110 208 E HA -0.184 4.222 4.350 0.093 0.000 0.193 208 E C 1.135 177.724 176.600 -0.019 0.000 0.988 208 E CA 0.722 57.110 56.400 -0.019 0.000 0.804 208 E CB 0.167 29.860 29.700 -0.012 0.000 0.745 208 E HN 0.488 nan 8.360 nan 0.000 0.458 209 N N 0.202 118.893 118.700 -0.015 0.000 2.216 209 N HA -0.103 4.693 4.740 0.093 0.000 0.183 209 N C 1.952 177.451 175.510 -0.017 0.000 1.017 209 N CA 0.650 53.692 53.050 -0.013 0.000 0.861 209 N CB -0.288 38.194 38.487 -0.009 0.000 0.986 209 N HN -0.003 nan 8.380 nan 0.000 0.428 210 V N 2.097 121.998 119.914 -0.023 0.000 2.252 210 V HA -0.222 3.953 4.120 0.093 0.000 0.249 210 V C 2.435 178.507 176.094 -0.036 0.000 1.056 210 V CA 1.432 63.714 62.300 -0.030 0.000 1.022 210 V CB -0.574 31.225 31.823 -0.041 0.000 0.641 210 V HN 0.229 nan 8.190 nan 0.000 0.445 211 L N -0.793 120.404 121.223 -0.043 0.000 2.005 211 L HA -0.082 4.314 4.340 0.093 0.000 0.207 211 L C 1.750 178.600 176.870 -0.033 0.000 1.072 211 L CA 0.950 55.762 54.840 -0.047 0.000 0.744 211 L CB -0.358 41.669 42.059 -0.053 0.000 0.895 211 L HN 0.259 nan 8.230 nan 0.000 0.433 212 R N 0.975 121.460 120.500 -0.025 0.000 2.623 212 R HA -0.096 4.299 4.340 0.093 0.000 0.271 212 R C 0.325 176.616 176.300 -0.015 0.000 1.043 212 R CA 0.601 56.691 56.100 -0.017 0.000 1.083 212 R CB 0.325 30.618 30.300 -0.013 0.000 0.974 212 R HN 0.252 nan 8.270 nan 0.000 0.436 213 E N 1.470 121.664 120.200 -0.011 0.000 4.146 213 E HA -0.171 4.234 4.350 0.093 0.000 0.348 213 E C 0.506 177.102 176.600 -0.007 0.000 0.708 213 E CA 0.803 57.198 56.400 -0.008 0.000 1.394 213 E CB -1.337 28.358 29.700 -0.009 0.000 1.727 213 E HN 1.136 nan 8.360 nan 0.000 0.393 214 G N -1.967 106.827 108.800 -0.010 0.000 2.317 214 G HA2 -0.357 3.659 3.960 0.093 0.000 0.227 214 G HA3 -0.357 3.659 3.960 0.093 0.000 0.227 214 G C 1.064 175.952 174.900 -0.019 0.000 1.042 214 G CA 0.694 45.790 45.100 -0.007 0.000 0.623 214 G HN 0.866 nan 8.290 nan 0.000 0.509 215 G N 0.911 109.693 108.800 -0.029 0.000 2.469 215 G HA2 0.185 4.200 3.960 0.093 0.000 0.219 215 G HA3 0.185 4.200 3.960 0.093 0.000 0.219 215 G C 1.623 176.482 174.900 -0.068 0.000 1.150 215 G CA 1.763 46.838 45.100 -0.041 0.000 0.763 215 G HN 1.652 nan 8.290 nan 0.000 0.561 216 G N -0.350 108.398 108.800 -0.086 0.000 3.124 216 G HA2 0.310 4.326 3.960 0.093 0.000 0.212 216 G HA3 0.310 4.326 3.960 0.093 0.000 0.212 216 G C 0.287 175.091 174.900 -0.159 0.000 1.181 216 G CA -0.146 44.879 45.100 -0.125 0.000 0.803 216 G HN 0.309 nan 8.290 nan 0.000 0.529 217 E N -0.045 120.085 120.200 -0.116 0.000 2.221 217 E HA 0.374 4.780 4.350 0.093 0.000 0.268 217 E C -0.778 175.780 176.600 -0.071 0.000 0.933 217 E CA -1.047 55.286 56.400 -0.112 0.000 0.809 217 E CB 1.412 31.100 29.700 -0.019 0.000 1.190 217 E HN 0.039 nan 8.360 nan 0.000 0.406 218 F N 1.189 121.135 119.950 -0.006 0.000 2.572 218 F HA 0.086 4.674 4.527 0.102 0.000 0.370 218 F C 0.755 176.557 175.800 0.004 0.000 1.103 218 F CA 0.140 58.137 58.000 -0.005 0.000 1.286 218 F CB 0.158 39.158 39.000 -0.000 0.000 1.105 218 F HN 0.150 nan 8.300 nan 0.000 0.583 219 L N 5.948 127.299 121.223 0.212 0.000 2.372 219 L HA 0.532 4.928 4.340 0.093 0.000 0.274 219 L C -0.999 175.936 176.870 0.108 0.000 0.988 219 L CA -0.543 54.374 54.840 0.129 0.000 0.833 219 L CB 1.202 43.317 42.059 0.092 0.000 1.236 219 L HN 0.742 nan 8.230 nan 0.000 0.410 220 M N 4.551 124.203 119.600 0.087 0.000 2.311 220 M HA 0.495 5.031 4.480 0.093 0.000 0.325 220 M C -0.914 175.428 176.300 0.070 0.000 1.061 220 M CA -0.510 54.831 55.300 0.068 0.000 0.957 220 M CB 1.674 34.300 32.600 0.042 0.000 1.646 220 M HN 0.513 nan 8.290 nan 0.000 0.434 221 R N 3.241 123.789 120.500 0.079 0.000 2.408 221 R HA 0.248 4.643 4.340 0.093 0.000 0.308 221 R C 1.208 177.562 176.300 0.090 0.000 1.210 221 R CA 0.070 56.219 56.100 0.083 0.000 1.115 221 R CB 0.417 30.774 30.300 0.094 0.000 1.127 221 R HN 1.071 nan 8.270 nan 0.000 0.523 222 G N 2.097 110.942 108.800 0.075 0.000 2.480 222 G HA2 -0.329 3.687 3.960 0.093 0.000 0.216 222 G HA3 -0.329 3.687 3.960 0.093 0.000 0.216 222 G C 1.455 176.418 174.900 0.104 0.000 1.200 222 G CA 0.621 45.767 45.100 0.077 0.000 0.782 222 G HN 0.381 nan 8.290 nan 0.000 0.554 223 R N 1.102 121.652 120.500 0.084 0.000 2.062 223 R HA 0.034 4.429 4.340 0.093 0.000 0.229 223 R C 0.102 176.499 176.300 0.161 0.000 1.128 223 R CA 1.134 57.297 56.100 0.104 0.000 0.960 223 R CB -1.064 29.258 30.300 0.037 0.000 0.855 223 R HN 0.297 nan 8.270 nan 0.000 0.432 224 P HA -0.221 nan 4.420 nan 0.000 0.216 224 P C 1.274 178.673 177.300 0.166 0.000 1.154 224 P CA 1.654 64.847 63.100 0.156 0.000 0.865 224 P CB -0.151 31.641 31.700 0.154 0.000 0.789 225 M N -2.255 117.444 119.600 0.165 0.000 2.132 225 M HA -0.143 4.393 4.480 0.093 0.000 0.263 225 M C 2.056 178.409 176.300 0.088 0.000 1.065 225 M CA 1.701 57.096 55.300 0.159 0.000 1.122 225 M CB -0.606 32.098 32.600 0.174 0.000 1.365 225 M HN -0.198 nan 8.290 nan 0.000 0.411 226 F N 1.055 121.000 119.950 -0.008 0.000 2.091 226 F HA -0.281 4.333 4.527 0.145 0.000 0.299 226 F C 1.837 177.577 175.800 -0.099 0.000 1.103 226 F CA 2.404 60.371 58.000 -0.054 0.000 1.228 226 F CB -0.214 38.762 39.000 -0.040 0.000 0.984 226 F HN 0.218 nan 8.300 nan 0.000 0.477 227 E N -1.479 118.755 120.200 0.057 0.000 2.158 227 E HA -0.187 4.219 4.350 0.093 0.000 0.191 227 E C 2.156 178.636 176.600 -0.200 0.000 0.982 227 E CA 0.843 57.202 56.400 -0.069 0.000 0.823 227 E CB -0.452 29.322 29.700 0.123 0.000 0.766 227 E HN 0.567 nan 8.360 nan 0.000 0.468 228 H N 0.358 119.268 119.070 -0.266 0.000 2.357 228 H HA -0.011 4.618 4.556 0.121 0.000 0.301 228 H C 1.992 176.913 175.328 -0.678 0.000 1.082 228 H CA 1.386 57.192 56.048 -0.403 0.000 1.342 228 H CB 0.236 29.759 29.762 -0.399 0.000 1.389 228 H HN 0.200 nan 8.280 nan 0.000 0.511 229 A N 0.675 122.926 122.820 -0.948 0.000 1.858 229 A HA -0.185 4.190 4.320 0.093 0.000 0.216 229 A C 2.757 179.855 177.584 -0.811 0.000 1.190 229 A CA 2.155 53.353 52.037 -1.399 0.000 0.617 229 A CB -0.881 17.537 19.000 -0.971 0.000 0.827 229 A HN 0.638 nan 8.150 nan 0.000 0.443 230 S N -0.445 114.844 115.700 -0.684 0.000 2.382 230 S HA -0.259 4.267 4.470 0.093 0.000 0.228 230 S C 2.096 176.440 174.600 -0.427 0.000 1.027 230 S CA 1.398 59.268 58.200 -0.550 0.000 0.991 230 S CB -0.555 62.210 63.200 -0.725 0.000 0.823 230 S HN 0.678 nan 8.310 nan 0.000 0.469 231 Q N 1.313 120.848 119.800 -0.443 0.000 2.020 231 Q HA -0.178 4.217 4.340 0.093 0.000 0.202 231 Q C 2.388 178.146 176.000 -0.403 0.000 0.982 231 Q CA 2.238 57.829 55.803 -0.353 0.000 0.838 231 Q CB -0.750 27.801 28.738 -0.312 0.000 0.899 231 Q HN 0.721 nan 8.270 nan 0.000 0.423 232 T N -0.283 113.924 114.554 -0.580 0.000 2.812 232 T HA -0.063 4.342 4.350 0.093 0.000 0.264 232 T C 2.114 176.566 174.700 -0.412 0.000 1.042 232 T CA 1.019 62.746 62.100 -0.621 0.000 1.140 232 T CB -0.306 67.984 68.868 -0.964 0.000 0.870 232 T HN 0.329 nan 8.240 nan 0.000 0.445 233 L N 0.782 121.813 121.223 -0.321 0.000 2.079 233 L HA -0.065 4.331 4.340 0.093 0.000 0.210 233 L C 2.887 179.686 176.870 -0.119 0.000 1.081 233 L CA 1.038 55.787 54.840 -0.152 0.000 0.752 233 L CB -0.517 41.479 42.059 -0.106 0.000 0.896 233 L HN 0.218 nan 8.230 nan 0.000 0.433 234 V N -0.466 119.352 119.914 -0.161 0.000 2.323 234 V HA -0.244 3.932 4.120 0.093 0.000 0.244 234 V C 2.642 178.677 176.094 -0.098 0.000 1.041 234 V CA 1.744 63.979 62.300 -0.107 0.000 1.025 234 V CB -0.547 31.203 31.823 -0.120 0.000 0.656 234 V HN 0.448 nan 8.190 nan 0.000 0.451 235 R N 0.869 121.283 120.500 -0.145 0.000 2.082 235 R HA -0.195 4.200 4.340 0.093 0.000 0.234 235 R C 2.435 178.682 176.300 -0.088 0.000 1.136 235 R CA 2.625 58.650 56.100 -0.124 0.000 0.935 235 R CB -0.565 29.629 30.300 -0.176 0.000 0.842 235 R HN 0.651 nan 8.270 nan 0.000 0.430 236 I N -1.167 119.338 120.570 -0.109 0.000 2.335 236 I HA -0.117 4.109 4.170 0.093 0.000 0.251 236 I C 2.311 178.432 176.117 0.007 0.000 1.129 236 I CA 1.641 62.923 61.300 -0.029 0.000 1.402 236 I CB -0.574 37.429 38.000 0.005 0.000 1.069 236 I HN 0.203 nan 8.210 nan 0.000 0.424 237 A N 2.127 124.942 122.820 -0.009 0.000 1.865 237 A HA -0.076 4.300 4.320 0.093 0.000 0.217 237 A C 2.454 180.041 177.584 0.005 0.000 1.191 237 A CA 2.129 54.167 52.037 0.002 0.000 0.623 237 A CB -1.736 17.265 19.000 0.002 0.000 0.826 237 A HN 0.544 nan 8.150 nan 0.000 0.444 238 G N -0.755 108.043 108.800 -0.004 0.000 2.402 238 G HA2 -0.189 3.826 3.960 0.093 0.000 0.216 238 G HA3 -0.189 3.826 3.960 0.093 0.000 0.216 238 G C 1.404 176.313 174.900 0.015 0.000 1.162 238 G CA 0.979 46.080 45.100 0.002 0.000 0.777 238 G HN 0.656 nan 8.290 nan 0.000 0.539 239 E N -0.537 119.672 120.200 0.015 0.000 2.097 239 E HA -0.218 4.188 4.350 0.093 0.000 0.196 239 E C 2.307 178.944 176.600 0.063 0.000 1.000 239 E CA 1.456 57.876 56.400 0.033 0.000 0.804 239 E CB -0.186 29.534 29.700 0.034 0.000 0.740 239 E HN 0.454 nan 8.360 nan 0.000 0.454 240 M N 0.314 119.955 119.600 0.068 0.000 2.200 240 M HA -0.092 4.444 4.480 0.093 0.000 0.265 240 M C 1.692 178.065 176.300 0.121 0.000 1.066 240 M CA 1.249 56.611 55.300 0.102 0.000 1.127 240 M CB 0.048 32.681 32.600 0.056 0.000 1.379 240 M HN 0.012 nan 8.290 nan 0.000 0.420 241 L N 0.264 121.526 121.223 0.065 0.000 2.027 241 L HA 0.017 4.413 4.340 0.093 0.000 0.206 241 L C 2.628 179.547 176.870 0.082 0.000 1.074 241 L CA 2.044 56.921 54.840 0.061 0.000 0.745 241 L CB -1.913 40.160 42.059 0.023 0.000 0.898 241 L HN 0.401 nan 8.230 nan 0.000 0.433 242 A N -0.306 122.549 122.820 0.058 0.000 1.859 242 A HA -0.254 4.122 4.320 0.093 0.000 0.217 242 A C 2.440 180.048 177.584 0.040 0.000 1.198 242 A CA 2.270 54.331 52.037 0.040 0.000 0.629 242 A CB -1.184 17.831 19.000 0.025 0.000 0.830 242 A HN 0.402 nan 8.150 nan 0.000 0.446 243 A N -2.146 120.706 122.820 0.054 0.000 2.139 243 A HA -0.196 4.180 4.320 0.093 0.000 0.221 243 A C 1.735 179.235 177.584 -0.139 0.000 1.159 243 A CA 1.675 53.702 52.037 -0.016 0.000 0.662 243 A CB -0.707 18.314 19.000 0.035 0.000 0.796 243 A HN 0.741 nan 8.150 nan 0.000 0.463 244 H N -1.402 117.669 119.070 0.002 0.000 2.923 244 H HA 0.148 4.761 4.556 0.094 0.000 0.268 244 H C -0.452 174.874 175.328 -0.003 0.000 1.148 244 H CA 0.319 56.366 56.048 -0.001 0.000 1.146 244 H CB 0.289 30.051 29.762 -0.000 0.000 1.607 244 H HN 0.670 nan 8.280 nan 0.000 0.566 245 E N 1.093 121.333 120.200 0.067 0.000 2.360 245 E HA -0.197 4.209 4.350 0.093 0.000 0.238 245 E C -0.641 175.985 176.600 0.044 0.000 1.186 245 E CA 0.180 56.603 56.400 0.038 0.000 0.719 245 E CB -1.583 28.128 29.700 0.017 0.000 1.236 245 E HN 0.437 nan 8.360 nan 0.000 0.386 246 L N 0.982 122.238 121.223 0.055 0.000 2.307 246 L HA 0.383 4.779 4.340 0.093 0.000 0.284 246 L C 1.064 177.944 176.870 0.017 0.000 1.023 246 L CA -0.660 54.200 54.840 0.033 0.000 0.810 246 L CB 1.557 43.635 42.059 0.031 0.000 1.231 246 L HN 0.082 nan 8.230 nan 0.000 0.423 247 T N -1.009 113.548 114.554 0.006 0.000 2.881 247 T HA 0.385 4.791 4.350 0.093 0.000 0.278 247 T C 1.407 176.102 174.700 -0.010 0.000 0.982 247 T CA -0.877 61.223 62.100 -0.000 0.000 0.989 247 T CB 1.093 69.960 68.868 -0.001 0.000 1.058 247 T HN 0.450 nan 8.240 nan 0.000 0.529 248 L N 0.101 121.318 121.223 -0.011 0.000 2.189 248 L HA -0.134 4.261 4.340 0.093 0.000 0.214 248 L C 1.783 178.634 176.870 -0.033 0.000 1.097 248 L CA 1.617 56.445 54.840 -0.020 0.000 0.764 248 L CB -0.951 41.102 42.059 -0.009 0.000 0.900 248 L HN 0.720 nan 8.230 nan 0.000 0.436 249 D N -0.970 119.415 120.400 -0.025 0.000 2.333 249 D HA -0.108 4.588 4.640 0.093 0.000 0.208 249 D C 1.432 177.711 176.300 -0.036 0.000 0.984 249 D CA 0.441 54.424 54.000 -0.028 0.000 0.873 249 D CB -0.013 40.778 40.800 -0.015 0.000 0.935 249 D HN 0.253 nan 8.370 nan 0.000 0.521 250 D N 0.365 120.746 120.400 -0.031 0.000 2.347 250 D HA -0.024 4.672 4.640 0.093 0.000 0.215 250 D C 0.322 176.594 176.300 -0.046 0.000 0.976 250 D CA 0.514 54.495 54.000 -0.031 0.000 0.884 250 D CB 0.541 41.330 40.800 -0.018 0.000 0.915 250 D HN 0.225 nan 8.370 nan 0.000 0.526 251 I N 1.785 122.315 120.570 -0.066 0.000 2.321 251 I HA 0.069 4.295 4.170 0.093 0.000 0.291 251 I C 0.995 177.028 176.117 -0.141 0.000 0.998 251 I CA -0.253 60.992 61.300 -0.091 0.000 1.227 251 I CB 1.613 39.549 38.000 -0.107 0.000 1.368 251 I HN -0.234 nan 8.210 nan 0.000 0.466 252 D N 4.185 124.495 120.400 -0.150 0.000 2.262 252 D HA 0.053 4.749 4.640 0.093 0.000 0.212 252 D C 0.371 176.315 176.300 -0.593 0.000 0.964 252 D CA 1.077 54.892 54.000 -0.308 0.000 0.875 252 D CB 0.595 41.264 40.800 -0.219 0.000 0.996 252 D HN 0.501 nan 8.370 nan 0.000 0.497 253 H N -0.024 118.961 119.070 -0.142 0.000 2.679 253 H HA 0.452 5.061 4.556 0.088 0.000 0.360 253 H C -0.736 174.432 175.328 -0.266 0.000 1.105 253 H CA -0.558 55.377 56.048 -0.188 0.000 1.196 253 H CB 2.714 32.411 29.762 -0.108 0.000 1.636 253 H HN -0.263 nan 8.280 nan 0.000 0.531 254 V N 4.675 124.382 119.914 -0.345 0.000 2.378 254 V HA 0.218 4.394 4.120 0.093 0.000 0.288 254 V C 0.058 175.947 176.094 -0.341 0.000 1.016 254 V CA -0.726 61.271 62.300 -0.505 0.000 0.840 254 V CB 1.691 32.799 31.823 -1.192 0.000 0.994 254 V HN 0.526 nan 8.190 nan 0.000 0.431 255 I N 4.236 124.710 120.570 -0.160 0.000 2.337 255 I HA 0.347 4.572 4.170 0.093 0.000 0.285 255 I C -0.041 176.071 176.117 -0.008 0.000 1.041 255 I CA 0.012 61.268 61.300 -0.073 0.000 1.199 255 I CB 1.003 38.992 38.000 -0.019 0.000 1.370 255 I HN 0.695 nan 8.210 nan 0.000 0.470 256 C N 6.586 125.915 119.300 0.048 0.000 2.456 256 C HA 0.440 4.956 4.460 0.093 0.000 0.325 256 C C 0.530 175.610 174.990 0.150 0.000 1.217 256 C CA -0.505 58.592 59.018 0.132 0.000 1.687 256 C CB 0.612 28.505 27.740 0.255 0.000 2.270 256 C HN 0.828 nan 8.230 nan 0.000 0.499 257 H N 3.820 122.932 119.070 0.071 0.000 3.237 257 H HA 0.062 4.621 4.556 0.005 0.000 0.263 257 H C 0.391 175.746 175.328 0.045 0.000 0.854 257 H CA 1.516 57.604 56.048 0.067 0.000 1.416 257 H CB 0.333 30.151 29.762 0.094 0.000 1.432 257 H HN 0.740 nan 8.280 nan 0.000 0.529 258 Q N 5.828 125.430 119.800 -0.330 0.000 3.300 258 Q HA 0.240 4.635 4.340 0.093 0.000 0.271 258 Q C -2.537 173.286 176.000 -0.295 0.000 0.926 258 Q CA -1.835 53.808 55.803 -0.267 0.000 0.788 258 Q CB 1.625 30.309 28.738 -0.089 0.000 1.385 258 Q HN 0.432 nan 8.270 nan 0.000 0.424 259 P HA -0.159 nan 4.420 nan 0.000 0.226 259 P C -0.458 176.782 177.300 -0.099 0.000 1.153 259 P CA 1.158 64.126 63.100 -0.220 0.000 0.777 259 P CB 0.272 31.865 31.700 -0.179 0.000 0.794 260 N N -2.453 116.194 118.700 -0.089 0.000 3.020 260 N HA 0.111 4.907 4.740 0.093 0.000 0.248 260 N C -0.148 175.341 175.510 -0.036 0.000 1.480 260 N CA -0.743 52.285 53.050 -0.035 0.000 0.874 260 N CB 0.659 39.144 38.487 -0.003 0.000 1.433 260 N HN -0.329 nan 8.380 nan 0.000 0.530 261 L N 0.893 122.104 121.223 -0.019 0.000 2.217 261 L HA 0.017 4.413 4.340 0.093 0.000 0.211 261 L C 2.539 179.398 176.870 -0.018 0.000 1.107 261 L CA 1.490 56.315 54.840 -0.025 0.000 0.783 261 L CB -0.528 41.520 42.059 -0.019 0.000 0.919 261 L HN 0.633 nan 8.230 nan 0.000 0.442 262 R N -1.237 119.276 120.500 0.023 0.000 2.119 262 R HA -0.009 4.387 4.340 0.093 0.000 0.222 262 R C 2.026 178.445 176.300 0.198 0.000 1.088 262 R CA 1.388 57.541 56.100 0.087 0.000 0.984 262 R CB -1.066 29.274 30.300 0.068 0.000 0.884 262 R HN 0.196 nan 8.270 nan 0.000 0.447 263 I N 0.970 121.628 120.570 0.145 0.000 2.208 263 I HA -0.233 3.993 4.170 0.093 0.000 0.245 263 I C 2.277 178.322 176.117 -0.120 0.000 1.097 263 I CA 1.331 62.597 61.300 -0.057 0.000 1.363 263 I CB -0.145 37.786 38.000 -0.115 0.000 1.051 263 I HN 0.164 nan 8.210 nan 0.000 0.413 264 L N 0.001 121.165 121.223 -0.098 0.000 2.109 264 L HA -0.188 4.208 4.340 0.093 0.000 0.207 264 L C 1.960 178.681 176.870 -0.248 0.000 1.086 264 L CA 1.536 56.288 54.840 -0.148 0.000 0.760 264 L CB -0.379 41.616 42.059 -0.108 0.000 0.910 264 L HN 0.177 nan 8.230 nan 0.000 0.437 265 D N 0.265 120.565 120.400 -0.167 0.000 2.104 265 D HA -0.194 4.502 4.640 0.093 0.000 0.194 265 D C 2.241 178.450 176.300 -0.152 0.000 0.994 265 D CA 1.515 55.413 54.000 -0.171 0.000 0.830 265 D CB -0.191 40.561 40.800 -0.079 0.000 0.959 265 D HN 0.488 nan 8.370 nan 0.000 0.452 266 A N 0.519 123.295 122.820 -0.073 0.000 1.908 266 A HA -0.173 4.202 4.320 0.093 0.000 0.218 266 A C 2.543 180.040 177.584 -0.145 0.000 1.181 266 A CA 1.510 53.508 52.037 -0.065 0.000 0.627 266 A CB -0.802 18.178 19.000 -0.034 0.000 0.818 266 A HN 0.167 nan 8.150 nan 0.000 0.445 267 V N -0.228 119.572 119.914 -0.191 0.000 2.358 267 V HA -0.307 3.869 4.120 0.093 0.000 0.246 267 V C 2.638 178.617 176.094 -0.192 0.000 1.047 267 V CA 2.219 64.426 62.300 -0.155 0.000 1.035 267 V CB -0.926 30.848 31.823 -0.083 0.000 0.658 267 V HN 0.651 nan 8.190 nan 0.000 0.452 268 Q N 0.235 119.753 119.800 -0.471 0.000 2.002 268 Q HA -0.264 4.131 4.340 0.093 0.000 0.204 268 Q C 2.384 178.259 176.000 -0.208 0.000 0.988 268 Q CA 2.187 57.638 55.803 -0.586 0.000 0.843 268 Q CB -0.361 27.918 28.738 -0.764 0.000 0.908 268 Q HN 0.849 nan 8.270 nan 0.000 0.420 269 E N 0.738 120.835 120.200 -0.171 0.000 2.150 269 E HA -0.244 4.162 4.350 0.093 0.000 0.193 269 E C 1.816 178.382 176.600 -0.057 0.000 0.985 269 E CA 1.159 57.505 56.400 -0.090 0.000 0.814 269 E CB -0.185 29.472 29.700 -0.073 0.000 0.752 269 E HN 0.426 nan 8.360 nan 0.000 0.466 270 Q N 0.315 120.077 119.800 -0.064 0.000 2.224 270 Q HA 0.041 4.437 4.340 0.093 0.000 0.203 270 Q C 2.276 178.261 176.000 -0.026 0.000 0.970 270 Q CA 0.934 56.709 55.803 -0.046 0.000 0.865 270 Q CB 0.096 28.795 28.738 -0.064 0.000 0.922 270 Q HN 0.348 nan 8.270 nan 0.000 0.445 271 L N -1.391 119.828 121.223 -0.007 0.000 2.375 271 L HA 0.103 4.499 4.340 0.093 0.000 0.215 271 L C 1.247 178.137 176.870 0.033 0.000 1.108 271 L CA 0.504 55.362 54.840 0.031 0.000 0.830 271 L CB -0.051 42.069 42.059 0.101 0.000 0.959 271 L HN 0.439 nan 8.230 nan 0.000 0.457 272 G N 1.170 109.984 108.800 0.023 0.000 2.166 272 G HA2 -0.311 3.705 3.960 0.093 0.000 0.260 272 G HA3 -0.311 3.705 3.960 0.093 0.000 0.260 272 G C 0.275 175.200 174.900 0.043 0.000 0.986 272 G CA 0.091 45.203 45.100 0.021 0.000 0.683 272 G HN 0.321 nan 8.290 nan 0.000 0.527 273 I N 1.724 122.352 120.570 0.096 0.000 2.441 273 I HA 0.239 4.465 4.170 0.093 0.000 0.287 273 I C -1.559 174.631 176.117 0.123 0.000 1.049 273 I CA -2.178 59.186 61.300 0.107 0.000 1.381 273 I CB 0.968 39.053 38.000 0.140 0.000 1.409 273 I HN -0.126 nan 8.210 nan 0.000 0.523 274 P HA -0.070 nan 4.420 nan 0.000 0.264 274 P C 0.158 177.467 177.300 0.015 0.000 1.183 274 P CA -0.051 63.053 63.100 0.008 0.000 0.763 274 P CB 0.381 32.060 31.700 -0.035 0.000 0.807 275 Q N 2.781 122.619 119.800 0.064 0.000 2.364 275 Q HA -0.218 4.177 4.340 0.093 0.000 0.207 275 Q C 1.492 177.569 176.000 0.128 0.000 0.970 275 Q CA 1.196 57.039 55.803 0.068 0.000 0.888 275 Q CB -0.667 28.058 28.738 -0.022 0.000 0.951 275 Q HN 0.644 nan 8.270 nan 0.000 0.469 276 H N 0.837 119.964 119.070 0.096 0.000 2.524 276 H HA 0.111 4.726 4.556 0.098 0.000 0.282 276 H C 1.025 176.389 175.328 0.059 0.000 1.016 276 H CA 0.830 56.921 56.048 0.071 0.000 1.270 276 H CB 0.021 29.808 29.762 0.042 0.000 1.394 276 H HN 0.256 nan 8.280 nan 0.000 0.568 277 K N 0.350 120.498 120.400 -0.421 0.000 2.288 277 K HA 0.039 4.415 4.320 0.093 0.000 0.201 277 K C -0.134 176.327 176.600 -0.231 0.000 1.048 277 K CA 0.141 56.215 56.287 -0.356 0.000 0.956 277 K CB 0.071 32.296 32.500 -0.458 0.000 0.746 277 K HN 0.109 nan 8.250 nan 0.000 0.461 278 F N 1.703 121.546 119.950 -0.179 0.000 2.471 278 F HA 0.121 4.674 4.527 0.044 0.000 0.365 278 F C 0.689 176.342 175.800 -0.244 0.000 1.095 278 F CA -0.937 56.964 58.000 -0.164 0.000 1.174 278 F CB 0.489 39.414 39.000 -0.125 0.000 1.105 278 F HN -0.048 nan 8.300 nan 0.000 0.535 279 A N 4.266 126.909 122.820 -0.295 0.000 2.454 279 A HA 0.526 4.901 4.320 0.093 0.000 0.260 279 A C -0.454 176.857 177.584 -0.455 0.000 1.106 279 A CA -0.398 51.127 52.037 -0.854 0.000 0.780 279 A CB 0.219 18.492 19.000 -1.212 0.000 1.044 279 A HN 0.545 nan 8.150 nan 0.000 0.498 280 V N 3.024 122.759 119.914 -0.299 0.000 2.448 280 V HA 0.487 4.663 4.120 0.093 0.000 0.295 280 V C 1.035 177.206 176.094 0.129 0.000 1.025 280 V CA 0.399 62.687 62.300 -0.020 0.000 0.859 280 V CB 1.651 33.493 31.823 0.033 0.000 0.988 280 V HN 1.149 nan 8.190 nan 0.000 0.431 281 T N 0.519 115.138 114.554 0.107 0.000 2.975 281 T HA 0.020 4.425 4.350 0.093 0.000 0.261 281 T C 1.492 176.243 174.700 0.085 0.000 0.984 281 T CA 0.784 62.963 62.100 0.132 0.000 0.911 281 T CB 0.708 69.652 68.868 0.125 0.000 1.127 281 T HN 0.271 nan 8.240 nan 0.000 0.514 282 V N 3.793 123.738 119.914 0.052 0.000 2.469 282 V HA -0.184 3.992 4.120 0.093 0.000 0.251 282 V C 2.408 178.528 176.094 0.042 0.000 1.064 282 V CA 2.712 65.034 62.300 0.035 0.000 1.066 282 V CB -0.626 31.196 31.823 -0.001 0.000 0.667 282 V HN 0.732 nan 8.190 nan 0.000 0.461 283 D N -0.244 120.184 120.400 0.046 0.000 2.218 283 D HA -0.276 4.420 4.640 0.093 0.000 0.204 283 D C 2.142 178.476 176.300 0.056 0.000 0.976 283 D CA 1.780 55.805 54.000 0.042 0.000 0.853 283 D CB -0.298 40.527 40.800 0.043 0.000 0.939 283 D HN 0.539 nan 8.370 nan 0.000 0.481 284 R N -0.653 119.900 120.500 0.087 0.000 2.257 284 R HA 0.288 4.684 4.340 0.093 0.000 0.195 284 R C 1.888 178.306 176.300 0.198 0.000 0.921 284 R CA -0.041 56.136 56.100 0.129 0.000 1.069 284 R CB 0.458 30.839 30.300 0.135 0.000 1.115 284 R HN 0.124 nan 8.270 nan 0.000 0.571 285 L N -0.231 121.093 121.223 0.168 0.000 2.781 285 L HA 0.423 4.819 4.340 0.093 0.000 0.245 285 L C 0.771 177.734 176.870 0.155 0.000 1.118 285 L CA 0.139 55.110 54.840 0.219 0.000 0.918 285 L CB 0.952 43.103 42.059 0.153 0.000 1.246 285 L HN 0.373 nan 8.230 nan 0.000 0.526 286 G N 1.771 110.629 108.800 0.096 0.000 2.741 286 G HA2 -0.315 3.700 3.960 0.093 0.000 0.222 286 G HA3 -0.315 3.700 3.960 0.093 0.000 0.222 286 G C -0.402 174.531 174.900 0.056 0.000 1.364 286 G CA -0.211 44.929 45.100 0.067 0.000 0.866 286 G HN 0.309 nan 8.290 nan 0.000 0.555 287 N N 0.475 119.198 118.700 0.038 0.000 2.439 287 N HA 0.446 5.242 4.740 0.093 0.000 0.243 287 N C 1.162 176.693 175.510 0.034 0.000 1.088 287 N CA -0.271 52.787 53.050 0.014 0.000 0.940 287 N CB 0.078 38.554 38.487 -0.019 0.000 1.180 287 N HN 0.500 nan 8.380 nan 0.000 0.505 288 M N 3.113 122.741 119.600 0.047 0.000 2.551 288 M HA 0.273 4.809 4.480 0.093 0.000 0.252 288 M C 1.103 177.430 176.300 0.046 0.000 1.219 288 M CA -0.229 55.107 55.300 0.060 0.000 0.978 288 M CB -0.382 32.264 32.600 0.077 0.000 1.533 288 M HN 0.646 nan 8.290 nan 0.000 0.474 289 A N 1.021 123.857 122.820 0.027 0.000 5.382 289 A HA -0.344 4.032 4.320 0.093 0.000 0.307 289 A C 1.572 179.189 177.584 0.055 0.000 1.937 289 A CA 1.983 54.036 52.037 0.027 0.000 0.715 289 A CB -2.113 16.895 19.000 0.013 0.000 1.293 289 A HN 0.706 nan 8.150 nan 0.000 0.374 290 S N 0.144 115.868 115.700 0.041 0.000 2.474 290 S HA 0.219 4.745 4.470 0.093 0.000 0.235 290 S C 1.859 176.485 174.600 0.043 0.000 0.997 290 S CA 1.654 59.876 58.200 0.037 0.000 0.949 290 S CB -0.725 62.481 63.200 0.010 0.000 0.766 290 S HN 2.230 nan 8.310 nan 0.000 0.517 291 A N 1.144 123.992 122.820 0.047 0.000 2.066 291 A HA 0.158 4.533 4.320 0.093 0.000 0.218 291 A C 2.359 179.973 177.584 0.050 0.000 1.157 291 A CA 1.219 53.285 52.037 0.049 0.000 0.670 291 A CB -0.891 18.143 19.000 0.057 0.000 0.804 291 A HN 0.542 nan 8.150 nan 0.000 0.453 292 S N -0.261 115.472 115.700 0.055 0.000 2.355 292 S HA -0.124 4.402 4.470 0.093 0.000 0.222 292 S C 2.100 176.729 174.600 0.049 0.000 1.031 292 S CA 1.886 60.117 58.200 0.051 0.000 0.993 292 S CB -0.420 62.808 63.200 0.047 0.000 0.859 292 S HN 0.711 nan 8.310 nan 0.000 0.453 293 T N 2.793 117.385 114.554 0.064 0.000 2.674 293 T HA -0.060 4.346 4.350 0.093 0.000 0.265 293 T C -0.712 174.001 174.700 0.023 0.000 1.039 293 T CA 1.467 63.599 62.100 0.053 0.000 1.150 293 T CB -1.450 67.462 68.868 0.072 0.000 0.864 293 T HN 0.403 nan 8.240 nan 0.000 0.427 294 P HA 0.048 nan 4.420 nan 0.000 0.219 294 P C 1.640 178.932 177.300 -0.013 0.000 1.150 294 P CA 0.653 63.744 63.100 -0.015 0.000 0.814 294 P CB -0.261 31.431 31.700 -0.013 0.000 0.787 295 V N 0.356 120.269 119.914 -0.001 0.000 2.295 295 V HA -0.222 3.954 4.120 0.093 0.000 0.246 295 V C 2.946 178.959 176.094 -0.134 0.000 1.049 295 V CA 2.682 64.945 62.300 -0.061 0.000 1.024 295 V CB -1.973 29.833 31.823 -0.028 0.000 0.648 295 V HN 0.233 nan 8.190 nan 0.000 0.447 296 T N -0.338 114.205 114.554 -0.019 0.000 2.720 296 T HA -0.218 4.188 4.350 0.093 0.000 0.268 296 T C 1.918 176.717 174.700 0.165 0.000 1.037 296 T CA 2.061 64.219 62.100 0.098 0.000 1.144 296 T CB -0.295 68.620 68.868 0.078 0.000 0.864 296 T HN 0.254 nan 8.240 nan 0.000 0.444 297 L N 1.361 122.629 121.223 0.075 0.000 2.012 297 L HA 0.107 4.502 4.340 0.093 0.000 0.210 297 L C 2.756 179.688 176.870 0.103 0.000 1.073 297 L CA 2.336 57.234 54.840 0.097 0.000 0.748 297 L CB -1.268 40.789 42.059 -0.002 0.000 0.891 297 L HN 0.341 nan 8.230 nan 0.000 0.431 298 A N -1.003 121.808 122.820 -0.014 0.000 1.902 298 A HA -0.226 4.150 4.320 0.093 0.000 0.217 298 A C 2.303 179.901 177.584 0.023 0.000 1.181 298 A CA 2.024 54.069 52.037 0.013 0.000 0.623 298 A CB -0.567 18.497 19.000 0.107 0.000 0.818 298 A HN 0.534 nan 8.150 nan 0.000 0.443 299 M N -1.987 117.435 119.600 -0.296 0.000 2.108 299 M HA -0.123 4.413 4.480 0.093 0.000 0.261 299 M C 1.506 177.636 176.300 -0.282 0.000 1.066 299 M CA 1.637 56.668 55.300 -0.449 0.000 1.107 299 M CB -0.321 31.894 32.600 -0.642 0.000 1.356 299 M HN 0.475 nan 8.290 nan 0.000 0.406 300 F N -1.968 117.972 119.950 -0.017 0.000 2.776 300 F HA -0.039 4.551 4.527 0.105 0.000 0.300 300 F C 1.927 177.762 175.800 0.059 0.000 1.116 300 F CA 0.085 58.095 58.000 0.016 0.000 1.375 300 F CB -0.308 38.692 39.000 -0.001 0.000 1.109 300 F HN 0.302 nan 8.300 nan 0.000 0.585 301 W N 2.908 124.217 121.300 0.014 0.000 2.318 301 W HA -0.211 4.500 4.660 0.086 0.000 0.313 301 W C -0.913 175.592 176.519 -0.023 0.000 1.221 301 W CA 1.655 58.990 57.345 -0.018 0.000 1.266 301 W CB -1.347 28.110 29.460 -0.006 0.000 1.150 301 W HN -0.023 nan 8.180 nan 0.000 0.496 302 P HA -0.107 nan 4.420 nan 0.000 0.225 302 P C 0.542 177.799 177.300 -0.071 0.000 1.148 302 P CA 1.624 64.716 63.100 -0.013 0.000 0.779 302 P CB -0.295 31.427 31.700 0.037 0.000 0.780 303 D N -1.142 119.223 120.400 -0.058 0.000 2.339 303 D HA 0.092 4.788 4.640 0.093 0.000 0.217 303 D C 0.727 176.963 176.300 -0.107 0.000 1.050 303 D CA 0.265 54.253 54.000 -0.020 0.000 0.856 303 D CB 0.210 41.069 40.800 0.098 0.000 0.922 303 D HN 0.255 nan 8.370 nan 0.000 0.518 304 I N 1.672 122.042 120.570 -0.334 0.000 2.312 304 I HA 0.105 4.331 4.170 0.093 0.000 0.291 304 I C 0.392 176.297 176.117 -0.354 0.000 1.031 304 I CA -0.379 60.600 61.300 -0.534 0.000 1.293 304 I CB 0.924 38.442 38.000 -0.804 0.000 1.403 304 I HN -0.351 nan 8.210 nan 0.000 0.484 305 Q N 7.500 127.210 119.800 -0.150 0.000 2.193 305 Q HA 0.410 4.806 4.340 0.093 0.000 0.246 305 Q C -2.383 173.545 176.000 -0.119 0.000 0.959 305 Q CA -1.483 54.247 55.803 -0.121 0.000 0.904 305 Q CB 0.901 29.615 28.738 -0.040 0.000 1.238 305 Q HN 0.330 nan 8.270 nan 0.000 0.469 306 P HA 0.034 nan 4.420 nan 0.000 0.265 306 P C 0.201 177.476 177.300 -0.042 0.000 1.193 306 P CA 1.128 64.190 63.100 -0.064 0.000 0.765 306 P CB 0.587 32.262 31.700 -0.041 0.000 0.823 307 G N 1.552 110.327 108.800 -0.042 0.000 2.268 307 G HA2 -0.247 3.769 3.960 0.093 0.000 0.240 307 G HA3 -0.247 3.769 3.960 0.093 0.000 0.240 307 G C 0.124 175.009 174.900 -0.025 0.000 1.010 307 G CA -0.313 44.767 45.100 -0.033 0.000 0.618 307 G HN 0.578 nan 8.290 nan 0.000 0.516 308 Q N 0.604 120.396 119.800 -0.013 0.000 2.327 308 Q HA 0.510 4.906 4.340 0.093 0.000 0.254 308 Q C 0.296 176.317 176.000 0.035 0.000 0.952 308 Q CA -0.132 55.686 55.803 0.026 0.000 0.884 308 Q CB 0.780 29.577 28.738 0.098 0.000 1.224 308 Q HN 0.377 nan 8.270 nan 0.000 0.422 309 R N 1.325 121.845 120.500 0.033 0.000 2.229 309 R HA 0.357 4.753 4.340 0.093 0.000 0.328 309 R C -0.993 175.345 176.300 0.064 0.000 1.009 309 R CA -0.401 55.714 56.100 0.026 0.000 0.864 309 R CB 1.037 31.327 30.300 -0.016 0.000 1.085 309 R HN 0.323 nan 8.270 nan 0.000 0.453 310 V N 5.239 125.220 119.914 0.111 0.000 2.398 310 V HA 0.255 4.430 4.120 0.093 0.000 0.286 310 V C -0.415 175.723 176.094 0.074 0.000 1.026 310 V CA -0.854 61.523 62.300 0.128 0.000 0.868 310 V CB 1.531 33.477 31.823 0.205 0.000 0.982 310 V HN 0.494 nan 8.190 nan 0.000 0.443 311 L N 6.780 128.002 121.223 -0.001 0.000 2.272 311 L HA 0.596 4.992 4.340 0.093 0.000 0.289 311 L C -0.329 176.528 176.870 -0.023 0.000 1.032 311 L CA 0.224 55.049 54.840 -0.025 0.000 0.810 311 L CB 1.499 43.510 42.059 -0.080 0.000 1.205 311 L HN 0.471 nan 8.230 nan 0.000 0.422 312 V N 6.725 126.649 119.914 0.017 0.000 2.398 312 V HA 0.503 4.679 4.120 0.093 0.000 0.286 312 V C -0.187 175.933 176.094 0.042 0.000 1.026 312 V CA -0.537 61.778 62.300 0.025 0.000 0.868 312 V CB 1.504 33.346 31.823 0.033 0.000 0.982 312 V HN 0.563 nan 8.190 nan 0.000 0.443 313 L N 4.978 126.236 121.223 0.059 0.000 2.406 313 L HA 0.669 5.064 4.340 0.093 0.000 0.272 313 L C -0.026 176.923 176.870 0.132 0.000 0.980 313 L CA -0.370 54.525 54.840 0.092 0.000 0.831 313 L CB 2.390 44.499 42.059 0.082 0.000 1.253 313 L HN 0.777 nan 8.230 nan 0.000 0.406 314 T N -0.921 113.717 114.554 0.140 0.000 2.885 314 T HA 0.687 5.092 4.350 0.093 0.000 0.285 314 T C -1.096 173.669 174.700 0.108 0.000 1.019 314 T CA -0.782 61.388 62.100 0.117 0.000 1.010 314 T CB 2.209 71.134 68.868 0.094 0.000 1.022 314 T HN 0.457 nan 8.240 nan 0.000 0.466 315 Y N 0.250 120.342 120.300 -0.347 0.000 2.513 315 Y HA 0.630 5.208 4.550 0.047 0.000 0.340 315 Y C -0.439 175.116 175.900 -0.576 0.000 1.055 315 Y CA -0.477 57.407 58.100 -0.360 0.000 1.020 315 Y CB 1.849 40.123 38.460 -0.311 0.000 1.301 315 Y HN 1.207 nan 8.280 nan 0.000 0.453 316 G N 1.823 110.187 108.800 -0.728 0.000 2.694 316 G HA2 0.419 4.435 3.960 0.093 0.000 0.290 316 G HA3 0.419 4.435 3.960 0.093 0.000 0.290 316 G C -1.271 173.353 174.900 -0.461 0.000 1.386 316 G CA -0.766 44.067 45.100 -0.445 0.000 0.872 316 G HN 0.795 nan 8.290 nan 0.000 0.475 317 S N -1.245 114.338 115.700 -0.195 0.000 2.558 317 S HA 0.422 4.947 4.470 0.093 0.000 0.287 317 S C 1.579 176.062 174.600 -0.195 0.000 1.321 317 S CA 1.666 59.781 58.200 -0.142 0.000 1.048 317 S CB 0.447 63.580 63.200 -0.111 0.000 0.844 317 S HN 2.603 nan 8.310 nan 0.000 0.512 318 G N 2.040 110.749 108.800 -0.152 0.000 2.218 318 G HA2 0.171 4.187 3.960 0.093 0.000 0.216 318 G HA3 0.171 4.187 3.960 0.093 0.000 0.216 318 G C 0.537 175.486 174.900 0.081 0.000 0.994 318 G CA 0.348 45.405 45.100 -0.071 0.000 0.637 318 G HN 2.257 nan 8.290 nan 0.000 0.505 319 A N -0.142 122.712 122.820 0.057 0.000 1.419 319 A HA 0.372 4.748 4.320 0.093 0.000 0.214 319 A C 0.906 178.461 177.584 -0.049 0.000 1.169 319 A CA 2.445 54.514 52.037 0.054 0.000 0.856 319 A CB -1.284 18.058 19.000 0.569 0.000 1.028 319 A HN 2.463 nan 8.150 nan 0.000 0.167 320 T N 0.431 114.829 114.554 -0.260 0.000 2.924 320 T HA 0.873 5.279 4.350 0.093 0.000 0.291 320 T C -0.462 174.163 174.700 -0.125 0.000 1.045 320 T CA 0.011 61.935 62.100 -0.294 0.000 1.015 320 T CB 1.848 70.479 68.868 -0.395 0.000 1.103 320 T HN 2.101 nan 8.240 nan 0.000 0.496 321 W N -0.559 120.754 121.300 0.022 0.000 3.059 321 W HA 0.786 5.490 4.660 0.074 0.000 0.329 321 W C -0.924 175.654 176.519 0.097 0.000 1.246 321 W CA -1.109 56.256 57.345 0.033 0.000 1.190 321 W CB 0.730 30.226 29.460 0.060 0.000 1.423 321 W HN 1.082 nan 8.180 nan 0.000 0.571 322 G N 0.068 109.067 108.800 0.330 0.000 2.646 322 G HA2 0.831 4.847 3.960 0.093 0.000 0.291 322 G HA3 0.831 4.847 3.960 0.093 0.000 0.291 322 G C -2.170 172.836 174.900 0.177 0.000 1.445 322 G CA -0.384 44.828 45.100 0.186 0.000 0.814 322 G HN 1.520 nan 8.290 nan 0.000 0.495 323 A N -0.580 122.312 122.820 0.120 0.000 2.408 323 A HA 0.957 5.332 4.320 0.093 0.000 0.295 323 A C -0.183 177.435 177.584 0.057 0.000 1.040 323 A CA 0.137 52.226 52.037 0.086 0.000 0.707 323 A CB 1.403 20.453 19.000 0.084 0.000 1.235 323 A HN 2.271 nan 8.150 nan 0.000 0.418 324 A N 1.530 124.379 122.820 0.049 0.000 2.340 324 A HA 0.784 5.160 4.320 0.093 0.000 0.331 324 A C -1.067 176.541 177.584 0.041 0.000 1.140 324 A CA -0.491 51.576 52.037 0.049 0.000 0.801 324 A CB 1.083 20.123 19.000 0.067 0.000 1.234 324 A HN 1.511 nan 8.150 nan 0.000 0.469 325 L N 1.823 123.055 121.223 0.015 0.000 2.305 325 L HA 0.637 5.033 4.340 0.093 0.000 0.284 325 L C -1.380 175.536 176.870 0.077 0.000 1.013 325 L CA -0.275 54.555 54.840 -0.016 0.000 0.819 325 L CB 1.019 42.961 42.059 -0.196 0.000 1.227 325 L HN 0.653 nan 8.230 nan 0.000 0.417 326 Y N 4.638 124.931 120.300 -0.011 0.000 2.391 326 Y HA 0.607 5.212 4.550 0.091 0.000 0.341 326 Y C -0.684 175.234 175.900 0.029 0.000 0.965 326 Y CA -0.767 57.354 58.100 0.036 0.000 1.067 326 Y CB 1.330 39.851 38.460 0.103 0.000 1.199 326 Y HN 0.651 nan 8.280 nan 0.000 0.450 327 R N 5.358 125.599 120.500 -0.431 0.000 2.343 327 R HA 0.337 4.733 4.340 0.093 0.000 0.320 327 R C -1.027 175.065 176.300 -0.347 0.000 0.956 327 R CA -0.854 55.097 56.100 -0.248 0.000 0.836 327 R CB 0.852 31.043 30.300 -0.182 0.000 1.151 327 R HN 0.692 nan 8.270 nan 0.000 0.450 328 K N 5.970 126.324 120.400 -0.077 0.000 2.412 328 K HA 0.142 4.518 4.320 0.093 0.000 0.284 328 K C -2.165 174.419 176.600 -0.028 0.000 1.046 328 K CA -1.419 54.882 56.287 0.022 0.000 0.999 328 K CB 0.689 33.129 32.500 -0.100 0.000 0.941 328 K HN 0.342 nan 8.250 nan 0.000 0.474 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.108 63.100 0.013 0.000 0.800 329 P CB 0.000 31.730 31.700 0.050 0.000 0.726