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 3ctm_1_G DATA FIRST_RESID 3 DATA SEQUENCE EIESYCNKEL GPLPTKAPTL SKNVLDLFSL KGKVASVTGS SGGIGWAVAE DATA SEQUENCE AYAQAGADVA IWYNSHPADE KAEHLQKTYG VHSKAYKCNI SDPKSVEETI DATA SEQUENCE SQQEKDFGTI DVFVANAGVT WTXXXXXXVD NYDSWNKIIS VDLNGVYYCS DATA SEQUENCE HNIGKIFKKN GKGSLIITSS ISGKIXXXXQ LQAPYNTAKA ACTHLAKSLA DATA SEQUENCE IEWAPFARVN TISPGYIDTD ITDFASKDMK AKWWQLTPLG REGLTQELVG DATA SEQUENCE GYLYLASNAS TFTTGSDVVI DGGYT 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.583 176.600 -0.028 0.000 1.382 3 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 4 I N 2.426 122.978 120.570 -0.031 0.000 2.441 4 I HA 0.123 4.293 4.170 -0.000 0.000 0.287 4 I C 0.617 176.693 176.117 -0.068 0.000 1.049 4 I CA 0.018 61.289 61.300 -0.048 0.000 1.381 4 I CB 0.515 38.495 38.000 -0.035 0.000 1.409 4 I HN 0.262 nan 8.210 nan 0.000 0.523 5 E N 4.553 124.685 120.200 -0.114 0.000 2.191 5 E HA 0.300 4.650 4.350 -0.000 0.000 0.274 5 E C -0.443 176.024 176.600 -0.223 0.000 0.948 5 E CA -0.393 55.924 56.400 -0.138 0.000 0.802 5 E CB 2.088 31.707 29.700 -0.135 0.000 1.137 5 E HN 0.653 nan 8.360 nan 0.000 0.397 6 S N 1.673 117.279 115.700 -0.157 0.000 2.617 6 S HA 0.180 4.650 4.470 -0.000 0.000 0.269 6 S C 0.441 174.923 174.600 -0.197 0.000 1.292 6 S CA -0.238 57.878 58.200 -0.140 0.000 1.010 6 S CB 0.364 63.544 63.200 -0.033 0.000 0.944 6 S HN 0.542 nan 8.310 nan 0.000 0.536 7 Y N 0.177 120.482 120.300 0.009 0.000 2.466 7 Y HA 0.173 4.723 4.550 0.000 0.000 0.272 7 Y C 1.954 177.857 175.900 0.004 0.000 1.169 7 Y CA -0.262 57.842 58.100 0.007 0.000 1.285 7 Y CB 0.026 38.489 38.460 0.005 0.000 1.078 7 Y HN 0.720 nan 8.280 nan 0.000 0.523 8 C N -0.890 118.477 119.300 0.113 0.000 2.543 8 C HA 0.183 4.643 4.460 -0.000 0.000 0.289 8 C C 0.519 175.534 174.990 0.041 0.000 1.368 8 C CA 0.340 59.397 59.018 0.065 0.000 1.778 8 C CB -0.168 27.594 27.740 0.037 0.000 2.155 8 C HN 0.347 nan 8.230 nan 0.000 0.529 9 N N 0.179 118.896 118.700 0.028 0.000 2.599 9 N HA 0.181 4.921 4.740 -0.000 0.000 0.283 9 N C 0.005 175.526 175.510 0.019 0.000 1.160 9 N CA -0.117 52.950 53.050 0.028 0.000 0.869 9 N CB 0.813 39.313 38.487 0.023 0.000 1.448 9 N HN 0.250 nan 8.380 nan 0.000 0.535 10 K N 1.070 121.482 120.400 0.021 0.000 2.280 10 K HA -0.101 4.219 4.320 -0.000 0.000 0.202 10 K C 0.610 177.223 176.600 0.021 0.000 1.047 10 K CA 0.945 57.237 56.287 0.008 0.000 0.942 10 K CB 0.390 32.896 32.500 0.010 0.000 0.739 10 K HN 0.381 nan 8.250 nan 0.000 0.457 11 E N 0.906 121.131 120.200 0.043 0.000 2.511 11 E HA -0.003 4.347 4.350 -0.000 0.000 0.196 11 E C 1.237 177.873 176.600 0.059 0.000 1.066 11 E CA 0.252 56.689 56.400 0.062 0.000 0.871 11 E CB -0.034 29.726 29.700 0.100 0.000 0.863 11 E HN 0.229 nan 8.360 nan 0.000 0.520 12 L N -1.245 120.000 121.223 0.037 0.000 2.240 12 L HA 0.130 4.470 4.340 -0.000 0.000 0.211 12 L C 1.378 178.260 176.870 0.021 0.000 1.106 12 L CA 0.397 55.255 54.840 0.030 0.000 0.793 12 L CB -0.521 41.547 42.059 0.016 0.000 0.927 12 L HN 0.310 nan 8.230 nan 0.000 0.446 13 G N 0.021 108.829 108.800 0.012 0.000 2.584 13 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.229 13 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.229 13 G C -2.542 172.354 174.900 -0.007 0.000 1.320 13 G CA -0.544 44.559 45.100 0.004 0.000 0.891 13 G HN 0.072 nan 8.290 nan 0.000 0.573 14 P HA 0.371 nan 4.420 nan 0.000 0.266 14 P C 0.180 177.475 177.300 -0.009 0.000 1.215 14 P CA 0.207 63.299 63.100 -0.013 0.000 0.763 14 P CB 0.269 31.963 31.700 -0.009 0.000 0.806 15 L N 6.027 127.242 121.223 -0.014 0.000 2.379 15 L HA 0.476 4.816 4.340 -0.000 0.000 0.269 15 L C -1.479 175.388 176.870 -0.005 0.000 1.084 15 L CA -2.073 52.763 54.840 -0.007 0.000 0.802 15 L CB 0.284 42.338 42.059 -0.009 0.000 1.175 15 L HN 0.278 nan 8.230 nan 0.000 0.448 16 P HA 0.182 nan 4.420 nan 0.000 0.288 16 P C -0.544 176.759 177.300 0.005 0.000 1.267 16 P CA -0.502 62.601 63.100 0.005 0.000 0.815 16 P CB 0.990 32.692 31.700 0.003 0.000 0.989 17 T N -0.119 114.443 114.554 0.013 0.000 2.934 17 T HA -0.011 4.339 4.350 -0.000 0.000 0.321 17 T C 0.408 175.113 174.700 0.008 0.000 1.080 17 T CA -0.419 61.690 62.100 0.015 0.000 1.132 17 T CB 0.469 69.353 68.868 0.026 0.000 1.039 17 T HN 0.437 nan 8.240 nan 0.000 0.543 18 K N 1.404 121.807 120.400 0.004 0.000 2.401 18 K HA 0.410 4.730 4.320 -0.000 0.000 0.278 18 K C 0.524 177.119 176.600 -0.008 0.000 1.018 18 K CA -0.509 55.775 56.287 -0.005 0.000 0.981 18 K CB 0.245 32.742 32.500 -0.005 0.000 0.933 18 K HN 0.873 nan 8.250 nan 0.000 0.477 19 A N 5.527 128.333 122.820 -0.023 0.000 2.445 19 A HA 0.271 4.591 4.320 -0.000 0.000 0.242 19 A C -2.055 175.513 177.584 -0.026 0.000 1.075 19 A CA -1.098 50.919 52.037 -0.033 0.000 0.777 19 A CB -0.287 18.676 19.000 -0.061 0.000 1.013 19 A HN 0.640 nan 8.150 nan 0.000 0.493 20 P HA 0.268 nan 4.420 nan 0.000 0.278 20 P C -0.319 176.961 177.300 -0.033 0.000 1.238 20 P CA -0.074 63.010 63.100 -0.027 0.000 0.794 20 P CB 0.674 32.356 31.700 -0.029 0.000 0.955 21 T N 0.925 115.462 114.554 -0.029 0.000 2.749 21 T HA 0.572 4.922 4.350 -0.000 0.000 0.295 21 T C 0.169 174.851 174.700 -0.030 0.000 0.936 21 T CA -0.646 61.437 62.100 -0.028 0.000 1.060 21 T CB 0.045 68.899 68.868 -0.022 0.000 0.904 21 T HN 0.203 nan 8.240 nan 0.000 0.500 22 L N 2.398 123.602 121.223 -0.032 0.000 2.333 22 L HA 0.580 4.920 4.340 -0.000 0.000 0.269 22 L C 0.867 177.723 176.870 -0.024 0.000 1.010 22 L CA -1.239 53.580 54.840 -0.035 0.000 0.818 22 L CB 1.979 44.012 42.059 -0.043 0.000 1.306 22 L HN 0.752 nan 8.230 nan 0.000 0.430 23 S N 0.636 116.323 115.700 -0.022 0.000 2.566 23 S HA -0.028 4.442 4.470 -0.000 0.000 0.280 23 S C 0.979 175.577 174.600 -0.003 0.000 1.343 23 S CA -0.003 58.192 58.200 -0.008 0.000 1.036 23 S CB 0.600 63.799 63.200 -0.001 0.000 0.866 23 S HN 0.727 nan 8.310 nan 0.000 0.526 24 K N 1.983 122.385 120.400 0.003 0.000 2.296 24 K HA -0.017 4.303 4.320 -0.000 0.000 0.200 24 K C 0.369 176.979 176.600 0.018 0.000 1.048 24 K CA 0.347 56.638 56.287 0.007 0.000 0.966 24 K CB -0.022 32.481 32.500 0.006 0.000 0.754 24 K HN 0.643 nan 8.250 nan 0.000 0.466 25 N N 0.430 119.146 118.700 0.027 0.000 2.408 25 N HA 0.018 4.758 4.740 -0.000 0.000 0.280 25 N C 1.017 176.569 175.510 0.071 0.000 1.002 25 N CA -0.117 52.959 53.050 0.044 0.000 0.907 25 N CB 1.952 40.464 38.487 0.041 0.000 1.161 25 N HN -0.217 nan 8.380 nan 0.000 0.488 26 V N 3.813 123.786 119.914 0.098 0.000 2.380 26 V HA -0.254 3.866 4.120 -0.000 0.000 0.251 26 V C 2.269 178.538 176.094 0.290 0.000 1.063 26 V CA 1.493 63.897 62.300 0.174 0.000 1.055 26 V CB -0.778 31.175 31.823 0.218 0.000 0.657 26 V HN 0.627 nan 8.190 nan 0.000 0.455 27 L N -0.036 121.319 121.223 0.220 0.000 2.291 27 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 27 L C 2.276 179.279 176.870 0.222 0.000 1.120 27 L CA 1.115 56.100 54.840 0.241 0.000 0.799 27 L CB -0.730 41.390 42.059 0.102 0.000 0.925 27 L HN 0.333 nan 8.230 nan 0.000 0.446 28 D N 0.391 120.874 120.400 0.138 0.000 2.224 28 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 28 D C 2.353 178.691 176.300 0.062 0.000 0.965 28 D CA 0.969 55.020 54.000 0.086 0.000 0.852 28 D CB 0.052 40.880 40.800 0.046 0.000 0.947 28 D HN 0.323 nan 8.370 nan 0.000 0.494 29 L N -0.504 120.741 121.223 0.036 0.000 2.275 29 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 29 L C 1.802 178.535 176.870 -0.229 0.000 1.119 29 L CA 0.656 55.415 54.840 -0.135 0.000 0.790 29 L CB -0.319 41.586 42.059 -0.256 0.000 0.919 29 L HN -0.049 nan 8.230 nan 0.000 0.443 30 F N -0.850 119.110 119.950 0.015 0.000 2.743 30 F HA 0.064 4.591 4.527 -0.000 0.000 0.297 30 F C 1.772 177.569 175.800 -0.005 0.000 1.131 30 F CA -0.065 57.945 58.000 0.018 0.000 1.426 30 F CB -0.101 38.925 39.000 0.043 0.000 1.116 30 F HN -0.135 nan 8.300 nan 0.000 0.583 31 S N 0.954 116.733 115.700 0.132 0.000 2.549 31 S HA 0.157 4.627 4.470 -0.000 0.000 0.286 31 S C 0.631 175.238 174.600 0.011 0.000 1.314 31 S CA -0.270 57.971 58.200 0.068 0.000 1.062 31 S CB 0.383 63.614 63.200 0.052 0.000 0.865 31 S HN 0.302 nan 8.310 nan 0.000 0.498 32 L N 3.904 125.126 121.223 -0.001 0.000 2.910 32 L HA 0.275 4.615 4.340 -0.000 0.000 0.252 32 L C 0.502 177.366 176.870 -0.010 0.000 1.195 32 L CA -0.162 54.654 54.840 -0.040 0.000 1.003 32 L CB 0.026 42.033 42.059 -0.086 0.000 1.328 32 L HN 0.571 nan 8.230 nan 0.000 0.540 33 K N 0.677 121.083 120.400 0.010 0.000 2.451 33 K HA 0.214 4.534 4.320 -0.000 0.000 0.280 33 K C 1.205 177.822 176.600 0.028 0.000 1.020 33 K CA 0.856 57.160 56.287 0.028 0.000 1.008 33 K CB 0.502 33.021 32.500 0.031 0.000 0.917 33 K HN 0.278 nan 8.250 nan 0.000 0.478 34 G N 2.364 111.194 108.800 0.050 0.000 2.179 34 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 34 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 34 G C -0.101 174.826 174.900 0.045 0.000 0.977 34 G CA 0.187 45.319 45.100 0.055 0.000 0.641 34 G HN 0.527 nan 8.290 nan 0.000 0.533 35 K N -0.428 119.989 120.400 0.028 0.000 2.208 35 K HA 0.698 5.018 4.320 -0.000 0.000 0.247 35 K C -0.337 176.269 176.600 0.011 0.000 0.953 35 K CA -0.803 55.487 56.287 0.004 0.000 0.837 35 K CB 2.621 35.094 32.500 -0.045 0.000 1.131 35 K HN 0.027 nan 8.250 nan 0.000 0.431 36 V N 1.731 121.648 119.914 0.004 0.000 2.459 36 V HA 0.617 4.737 4.120 -0.000 0.000 0.295 36 V C -0.666 175.398 176.094 -0.051 0.000 1.029 36 V CA -0.840 61.438 62.300 -0.037 0.000 0.874 36 V CB 1.403 33.214 31.823 -0.020 0.000 0.985 36 V HN 0.887 nan 8.190 nan 0.000 0.438 37 A N 3.228 125.994 122.820 -0.090 0.000 2.355 37 A HA 0.845 5.165 4.320 -0.000 0.000 0.317 37 A C -0.326 177.238 177.584 -0.034 0.000 1.094 37 A CA -0.539 51.490 52.037 -0.014 0.000 0.764 37 A CB 1.873 20.895 19.000 0.037 0.000 1.230 37 A HN 0.769 nan 8.150 nan 0.000 0.448 38 S N 1.211 116.908 115.700 -0.005 0.000 2.478 38 S HA 0.647 5.117 4.470 -0.000 0.000 0.312 38 S C -1.195 173.215 174.600 -0.317 0.000 1.094 38 S CA -0.398 57.781 58.200 -0.035 0.000 1.081 38 S CB 0.852 64.115 63.200 0.106 0.000 1.007 38 S HN 0.956 nan 8.310 nan 0.000 0.475 39 V N 4.988 124.795 119.914 -0.179 0.000 2.419 39 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 39 V C 0.589 176.420 176.094 -0.438 0.000 1.017 39 V CA -0.789 61.310 62.300 -0.334 0.000 0.844 39 V CB 1.282 33.030 31.823 -0.124 0.000 1.011 39 V HN 1.008 nan 8.190 nan 0.000 0.429 40 T N 1.051 115.050 114.554 -0.925 0.000 2.860 40 T HA 0.498 4.848 4.350 -0.000 0.000 0.299 40 T C 1.158 175.742 174.700 -0.193 0.000 1.045 40 T CA 0.572 62.184 62.100 -0.813 0.000 1.071 40 T CB 1.291 69.582 68.868 -0.961 0.000 0.985 40 T HN 2.116 nan 8.240 nan 0.000 0.537 41 G N 1.258 110.083 108.800 0.042 0.000 2.305 41 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.287 41 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.287 41 G C 0.406 175.381 174.900 0.125 0.000 1.036 41 G CA 0.432 45.598 45.100 0.110 0.000 0.887 41 G HN 1.776 nan 8.290 nan 0.000 0.505 42 S N -1.059 114.761 115.700 0.200 0.000 2.537 42 S HA 0.468 4.938 4.470 -0.000 0.000 0.246 42 S C 1.713 176.499 174.600 0.310 0.000 1.036 42 S CA 0.716 59.065 58.200 0.249 0.000 1.041 42 S CB 0.660 64.006 63.200 0.244 0.000 0.799 42 S HN 1.236 nan 8.310 nan 0.000 0.456 43 S N 0.163 116.004 115.700 0.235 0.000 2.470 43 S HA 0.512 4.982 4.470 -0.000 0.000 0.225 43 S C 1.021 175.621 174.600 0.001 0.000 1.006 43 S CA 0.332 58.612 58.200 0.133 0.000 0.934 43 S CB 0.001 63.324 63.200 0.204 0.000 0.778 43 S HN 0.866 nan 8.310 nan 0.000 0.517 44 G N -1.106 107.737 108.800 0.072 0.000 2.634 44 G HA2 0.562 4.522 3.960 -0.000 0.000 0.309 44 G HA3 0.562 4.522 3.960 -0.000 0.000 0.309 44 G C 0.282 175.231 174.900 0.082 0.000 1.299 44 G CA -0.064 45.044 45.100 0.014 0.000 0.798 44 G HN 1.067 nan 8.290 nan 0.000 0.490 45 G N -0.387 108.418 108.800 0.009 0.000 2.594 45 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.297 45 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.297 45 G C 1.233 176.136 174.900 0.004 0.000 1.273 45 G CA 0.744 45.838 45.100 -0.010 0.000 0.974 45 G HN 1.118 nan 8.290 nan 0.000 0.552 46 I N 1.651 122.193 120.570 -0.047 0.000 2.163 46 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 46 I C 3.209 179.198 176.117 -0.213 0.000 1.085 46 I CA 2.543 63.761 61.300 -0.137 0.000 1.347 46 I CB -2.183 35.740 38.000 -0.129 0.000 1.044 46 I HN 0.717 nan 8.210 nan 0.000 0.408 47 G N 0.268 108.993 108.800 -0.125 0.000 2.442 47 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 47 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 47 G C 1.647 176.518 174.900 -0.049 0.000 1.141 47 G CA 0.511 45.536 45.100 -0.126 0.000 0.763 47 G HN 0.564 nan 8.290 nan 0.000 0.554 48 W N 1.536 122.761 121.300 -0.124 0.000 2.379 48 W HA -0.031 4.629 4.660 -0.000 0.000 0.307 48 W C 2.544 178.986 176.519 -0.128 0.000 1.200 48 W CA 1.444 58.736 57.345 -0.089 0.000 1.297 48 W CB -0.215 29.208 29.460 -0.061 0.000 1.140 48 W HN 0.317 nan 8.180 nan 0.000 0.507 49 A N 0.750 123.347 122.820 -0.372 0.000 1.883 49 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 49 A C 2.060 179.313 177.584 -0.550 0.000 1.186 49 A CA 2.478 54.224 52.037 -0.485 0.000 0.624 49 A CB -1.219 17.619 19.000 -0.270 0.000 0.822 49 A HN 0.190 nan 8.150 nan 0.000 0.444 50 V N -0.263 119.301 119.914 -0.584 0.000 2.343 50 V HA -0.231 3.888 4.120 -0.000 0.000 0.247 50 V C 3.063 178.685 176.094 -0.787 0.000 1.051 50 V CA 1.917 63.740 62.300 -0.795 0.000 1.036 50 V CB -1.252 29.960 31.823 -1.018 0.000 0.654 50 V HN 0.633 nan 8.190 nan 0.000 0.451 51 A N -0.279 122.218 122.820 -0.538 0.000 1.908 51 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 51 A C 2.268 179.615 177.584 -0.394 0.000 1.181 51 A CA 2.189 54.026 52.037 -0.333 0.000 0.627 51 A CB -0.528 18.423 19.000 -0.081 0.000 0.818 51 A HN 0.642 nan 8.150 nan 0.000 0.445 52 E N -0.269 119.508 120.200 -0.705 0.000 2.072 52 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 52 E C 2.113 178.442 176.600 -0.451 0.000 0.985 52 E CA 1.057 57.072 56.400 -0.643 0.000 0.801 52 E CB -0.283 28.887 29.700 -0.885 0.000 0.750 52 E HN 0.528 nan 8.360 nan 0.000 0.452 53 A N 0.344 122.919 122.820 -0.408 0.000 1.877 53 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 53 A C 2.035 179.575 177.584 -0.074 0.000 1.186 53 A CA 1.421 53.307 52.037 -0.252 0.000 0.620 53 A CB -1.085 17.776 19.000 -0.232 0.000 0.822 53 A HN 0.525 nan 8.150 nan 0.000 0.443 54 Y N -0.526 119.669 120.300 -0.175 0.000 2.224 54 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 54 Y C 2.991 178.810 175.900 -0.134 0.000 1.146 54 Y CA 0.289 58.322 58.100 -0.112 0.000 1.182 54 Y CB -0.196 38.218 38.460 -0.076 0.000 0.983 54 Y HN 0.420 nan 8.280 nan 0.000 0.524 55 A N 0.416 123.214 122.820 -0.037 0.000 1.877 55 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 55 A C 1.995 179.399 177.584 -0.300 0.000 1.186 55 A CA 1.647 53.615 52.037 -0.116 0.000 0.620 55 A CB -0.766 18.176 19.000 -0.096 0.000 0.822 55 A HN 0.488 nan 8.150 nan 0.000 0.443 56 Q N -0.693 118.773 119.800 -0.556 0.000 2.181 56 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 56 Q C 2.138 178.035 176.000 -0.171 0.000 0.980 56 Q CA 1.384 56.879 55.803 -0.513 0.000 0.862 56 Q CB -0.375 28.090 28.738 -0.455 0.000 0.905 56 Q HN 0.695 nan 8.270 nan 0.000 0.429 57 A N -0.491 122.280 122.820 -0.081 0.000 2.206 57 A HA 0.242 4.562 4.320 -0.000 0.000 0.211 57 A C 1.548 179.135 177.584 0.005 0.000 1.158 57 A CA 1.015 53.051 52.037 -0.002 0.000 0.761 57 A CB -0.050 18.981 19.000 0.051 0.000 0.801 57 A HN 0.485 nan 8.150 nan 0.000 0.473 58 G N -2.505 106.293 108.800 -0.004 0.000 2.211 58 G HA2 0.177 4.137 3.960 -0.000 0.000 0.201 58 G HA3 0.177 4.137 3.960 -0.000 0.000 0.201 58 G C 0.392 175.314 174.900 0.038 0.000 0.997 58 G CA 0.044 45.158 45.100 0.024 0.000 0.652 58 G HN 1.451 nan 8.290 nan 0.000 0.500 59 A N 0.635 123.472 122.820 0.027 0.000 2.388 59 A HA 0.553 4.873 4.320 -0.000 0.000 0.257 59 A C 0.126 177.762 177.584 0.087 0.000 1.095 59 A CA 0.018 52.076 52.037 0.035 0.000 0.791 59 A CB 0.330 19.323 19.000 -0.012 0.000 1.029 59 A HN 0.225 nan 8.150 nan 0.000 0.489 60 D N 0.838 121.307 120.400 0.116 0.000 2.389 60 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 60 D C -0.463 175.843 176.300 0.009 0.000 1.128 60 D CA 0.424 54.534 54.000 0.184 0.000 0.884 60 D CB 1.327 42.343 40.800 0.360 0.000 1.194 60 D HN 0.131 nan 8.370 nan 0.000 0.441 61 V N 1.319 121.277 119.914 0.073 0.000 2.531 61 V HA 0.543 4.663 4.120 -0.000 0.000 0.301 61 V C -0.015 176.118 176.094 0.064 0.000 1.034 61 V CA -0.974 61.351 62.300 0.041 0.000 0.865 61 V CB 1.727 33.640 31.823 0.151 0.000 0.995 61 V HN 0.661 nan 8.190 nan 0.000 0.424 62 A N 6.248 129.041 122.820 -0.044 0.000 2.260 62 A HA 0.807 5.127 4.320 -0.000 0.000 0.308 62 A C -0.497 177.310 177.584 0.372 0.000 1.254 62 A CA -0.335 51.823 52.037 0.201 0.000 0.874 62 A CB 0.205 19.188 19.000 -0.028 0.000 1.153 62 A HN 0.788 nan 8.150 nan 0.000 0.527 63 I N 1.777 122.636 120.570 0.481 0.000 2.428 63 I HA 0.321 4.491 4.170 -0.000 0.000 0.296 63 I C -0.795 175.653 176.117 0.552 0.000 0.985 63 I CA -0.285 61.318 61.300 0.504 0.000 1.260 63 I CB 1.253 39.516 38.000 0.438 0.000 1.389 63 I HN 0.679 nan 8.210 nan 0.000 0.484 64 W N 6.767 128.211 121.300 0.238 0.000 2.573 64 W HA 0.504 5.164 4.660 0.000 0.000 0.326 64 W C -0.642 176.035 176.519 0.263 0.000 1.049 64 W CA -0.664 56.801 57.345 0.200 0.000 1.220 64 W CB 0.832 30.352 29.460 0.101 0.000 1.373 64 W HN 0.276 nan 8.180 nan 0.000 0.507 65 Y N -0.089 120.405 120.300 0.323 0.000 2.609 65 Y HA 0.521 5.071 4.550 -0.000 0.000 0.342 65 Y C 0.017 176.046 175.900 0.215 0.000 1.058 65 Y CA -1.324 56.920 58.100 0.240 0.000 1.055 65 Y CB 1.303 39.865 38.460 0.170 0.000 1.292 65 Y HN 0.564 nan 8.280 nan 0.000 0.476 66 N N 0.015 118.902 118.700 0.313 0.000 2.742 66 N HA 0.126 4.866 4.740 -0.000 0.000 0.233 66 N C -0.140 175.541 175.510 0.285 0.000 1.033 66 N CA 0.393 53.559 53.050 0.192 0.000 0.993 66 N CB 0.743 39.341 38.487 0.185 0.000 1.544 66 N HN 0.643 nan 8.380 nan 0.000 0.459 67 S N -1.125 114.770 115.700 0.326 0.000 2.726 67 S HA 0.297 4.767 4.470 -0.000 0.000 0.308 67 S C -1.100 173.715 174.600 0.359 0.000 1.115 67 S CA -0.116 58.266 58.200 0.304 0.000 0.965 67 S CB 0.607 63.932 63.200 0.208 0.000 1.145 67 S HN 0.461 nan 8.310 nan 0.000 0.532 68 H N 0.068 119.210 119.070 0.120 0.000 2.905 68 H HA -0.073 4.483 4.556 -0.000 0.000 0.331 68 H C -2.702 172.551 175.328 -0.125 0.000 1.078 68 H CA 0.358 56.422 56.048 0.026 0.000 1.084 68 H CB -1.130 28.677 29.762 0.075 0.000 1.617 68 H HN 0.373 nan 8.280 nan 0.000 0.383 69 P HA 0.135 nan 4.420 nan 0.000 0.266 69 P C -0.156 176.713 177.300 -0.719 0.000 1.186 69 P CA 1.006 63.549 63.100 -0.928 0.000 0.767 69 P CB 0.814 32.158 31.700 -0.593 0.000 0.820 70 A N 1.784 124.099 122.820 -0.840 0.000 2.606 70 A HA 0.103 4.423 4.320 -0.000 0.000 0.290 70 A C 1.189 178.675 177.584 -0.163 0.000 1.174 70 A CA -0.223 51.619 52.037 -0.324 0.000 0.958 70 A CB -0.308 18.650 19.000 -0.070 0.000 1.194 70 A HN 0.422 nan 8.150 nan 0.000 0.526 71 D N 0.702 120.982 120.400 -0.200 0.000 2.218 71 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 71 D C 1.319 177.598 176.300 -0.035 0.000 0.976 71 D CA 1.254 55.208 54.000 -0.076 0.000 0.853 71 D CB 0.164 40.909 40.800 -0.091 0.000 0.939 71 D HN 0.674 nan 8.370 nan 0.000 0.481 72 E N 0.638 120.792 120.200 -0.077 0.000 2.152 72 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 72 E C 2.037 178.641 176.600 0.007 0.000 0.983 72 E CA 0.428 56.804 56.400 -0.040 0.000 0.818 72 E CB 0.207 29.856 29.700 -0.085 0.000 0.758 72 E HN 0.146 nan 8.360 nan 0.000 0.467 73 K N 0.791 121.156 120.400 -0.058 0.000 2.057 73 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 73 K C 2.170 178.930 176.600 0.267 0.000 1.049 73 K CA 1.061 57.322 56.287 -0.044 0.000 0.931 73 K CB -0.278 32.060 32.500 -0.269 0.000 0.714 73 K HN 0.054 nan 8.250 nan 0.000 0.440 74 A N 1.524 124.471 122.820 0.213 0.000 1.902 74 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 74 A C 2.185 179.899 177.584 0.217 0.000 1.181 74 A CA 1.823 54.012 52.037 0.254 0.000 0.623 74 A CB -0.374 18.749 19.000 0.205 0.000 0.818 74 A HN 0.290 nan 8.150 nan 0.000 0.443 75 E N -0.376 119.915 120.200 0.151 0.000 2.051 75 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 75 E C 1.750 178.435 176.600 0.142 0.000 0.991 75 E CA 1.850 58.319 56.400 0.116 0.000 0.799 75 E CB -0.529 29.211 29.700 0.066 0.000 0.748 75 E HN 0.792 nan 8.360 nan 0.000 0.449 76 H N -0.150 118.981 119.070 0.102 0.000 2.289 76 H HA -0.116 4.440 4.556 -0.000 0.000 0.296 76 H C 1.988 177.411 175.328 0.158 0.000 1.091 76 H CA 2.391 58.512 56.048 0.122 0.000 1.274 76 H CB -0.299 29.567 29.762 0.174 0.000 1.364 76 H HN 0.186 nan 8.280 nan 0.000 0.490 77 L N -0.111 121.318 121.223 0.343 0.000 2.017 77 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 77 L C 2.831 179.819 176.870 0.196 0.000 1.073 77 L CA 1.775 56.828 54.840 0.354 0.000 0.745 77 L CB -0.664 41.642 42.059 0.413 0.000 0.894 77 L HN 0.442 nan 8.230 nan 0.000 0.432 78 Q N 0.466 120.355 119.800 0.148 0.000 2.077 78 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 78 Q C 2.198 178.191 176.000 -0.011 0.000 0.989 78 Q CA 2.273 58.121 55.803 0.075 0.000 0.853 78 Q CB 0.037 28.823 28.738 0.081 0.000 0.907 78 Q HN 0.171 nan 8.270 nan 0.000 0.418 79 K N -0.492 119.873 120.400 -0.059 0.000 2.001 79 K HA -0.091 4.228 4.320 -0.000 0.000 0.208 79 K C 1.856 178.321 176.600 -0.225 0.000 1.048 79 K CA 2.356 58.571 56.287 -0.121 0.000 0.932 79 K CB -0.678 31.753 32.500 -0.115 0.000 0.715 79 K HN 0.238 nan 8.250 nan 0.000 0.437 80 T N -0.646 113.653 114.554 -0.425 0.000 2.857 80 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 80 T C 1.208 175.484 174.700 -0.708 0.000 1.048 80 T CA 1.548 63.214 62.100 -0.724 0.000 1.139 80 T CB -0.291 67.819 68.868 -1.263 0.000 0.874 80 T HN 0.305 nan 8.240 nan 0.000 0.455 81 Y N -0.103 120.159 120.300 -0.063 0.000 2.430 81 Y HA 0.457 5.007 4.550 0.000 0.000 0.254 81 Y C 1.721 177.605 175.900 -0.027 0.000 1.088 81 Y CA -0.335 57.746 58.100 -0.030 0.000 1.267 81 Y CB 0.638 39.091 38.460 -0.011 0.000 1.204 81 Y HN 0.249 nan 8.280 nan 0.000 0.515 82 G N 1.802 110.638 108.800 0.059 0.000 2.248 82 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.263 82 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.263 82 G C -0.270 174.617 174.900 -0.022 0.000 1.082 82 G CA 0.209 45.310 45.100 0.001 0.000 0.863 82 G HN 0.487 nan 8.290 nan 0.000 0.495 83 V N -3.058 116.862 119.914 0.011 0.000 3.046 83 V HA 0.805 4.925 4.120 -0.000 0.000 0.316 83 V C 0.458 176.529 176.094 -0.040 0.000 1.104 83 V CA -1.776 60.520 62.300 -0.008 0.000 1.006 83 V CB 1.628 33.522 31.823 0.118 0.000 1.058 83 V HN 0.334 nan 8.190 nan 0.000 0.440 84 H N 1.811 121.008 119.070 0.211 0.000 2.722 84 H HA 0.623 5.179 4.556 -0.000 0.000 0.328 84 H C -0.076 175.494 175.328 0.404 0.000 1.067 84 H CA 0.521 56.723 56.048 0.257 0.000 1.447 84 H CB 1.481 31.392 29.762 0.248 0.000 1.469 84 H HN 0.866 nan 8.280 nan 0.000 0.544 85 S N 2.773 118.743 115.700 0.450 0.000 2.533 85 S HA 0.438 4.908 4.470 -0.000 0.000 0.271 85 S C -1.143 173.696 174.600 0.398 0.000 1.143 85 S CA -0.909 57.583 58.200 0.485 0.000 0.891 85 S CB 1.823 65.235 63.200 0.354 0.000 1.105 85 S HN 0.728 nan 8.310 nan 0.000 0.468 86 K N 2.294 122.990 120.400 0.495 0.000 2.523 86 K HA 0.714 5.034 4.320 -0.000 0.000 0.257 86 K C -1.075 175.691 176.600 0.276 0.000 0.932 86 K CA -0.663 55.781 56.287 0.261 0.000 0.812 86 K CB 1.838 34.398 32.500 0.100 0.000 1.326 86 K HN 0.742 nan 8.250 nan 0.000 0.433 87 A N 2.520 125.402 122.820 0.103 0.000 2.293 87 A HA 0.642 4.962 4.320 -0.000 0.000 0.302 87 A C -1.559 176.006 177.584 -0.032 0.000 1.119 87 A CA -0.251 51.922 52.037 0.227 0.000 0.823 87 A CB 0.271 19.442 19.000 0.284 0.000 1.097 87 A HN 0.591 nan 8.150 nan 0.000 0.491 88 Y N 0.169 120.527 120.300 0.096 0.000 2.386 88 Y HA 0.398 4.949 4.550 0.000 0.000 0.334 88 Y C 0.165 175.719 175.900 -0.576 0.000 1.002 88 Y CA -0.610 57.366 58.100 -0.206 0.000 1.068 88 Y CB 2.040 40.262 38.460 -0.398 0.000 1.203 88 Y HN 0.718 nan 8.280 nan 0.000 0.443 89 K N 2.745 122.801 120.400 -0.574 0.000 2.276 89 K HA 0.652 4.972 4.320 -0.000 0.000 0.283 89 K C -1.186 175.201 176.600 -0.355 0.000 1.044 89 K CA -0.112 55.678 56.287 -0.828 0.000 0.944 89 K CB 0.653 32.829 32.500 -0.539 0.000 1.012 89 K HN 0.796 nan 8.250 nan 0.000 0.472 90 C N 3.912 123.067 119.300 -0.241 0.000 3.181 90 C HA 0.300 4.760 4.460 -0.000 0.000 0.362 90 C C -1.448 173.586 174.990 0.073 0.000 1.125 90 C CA -0.898 58.086 59.018 -0.056 0.000 1.265 90 C CB 1.004 28.706 27.740 -0.065 0.000 1.632 90 C HN 1.093 nan 8.230 nan 0.000 0.525 91 N N 3.881 122.636 118.700 0.092 0.000 2.527 91 N HA 0.274 5.014 4.740 -0.000 0.000 0.236 91 N C 0.808 176.427 175.510 0.181 0.000 0.999 91 N CA -0.403 52.720 53.050 0.122 0.000 0.935 91 N CB 0.754 39.290 38.487 0.081 0.000 1.132 91 N HN 0.743 nan 8.380 nan 0.000 0.511 92 I N 3.270 123.976 120.570 0.226 0.000 2.361 92 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 92 I C 2.120 178.408 176.117 0.285 0.000 1.133 92 I CA 1.397 62.860 61.300 0.272 0.000 1.413 92 I CB 0.054 38.188 38.000 0.223 0.000 1.073 92 I HN 0.618 nan 8.210 nan 0.000 0.424 93 S N -1.194 114.644 115.700 0.230 0.000 2.561 93 S HA -0.024 4.446 4.470 -0.000 0.000 0.225 93 S C 0.838 175.602 174.600 0.273 0.000 0.977 93 S CA -0.033 58.329 58.200 0.270 0.000 0.926 93 S CB -0.432 62.871 63.200 0.170 0.000 0.769 93 S HN 0.447 nan 8.310 nan 0.000 0.533 94 D N 2.662 123.159 120.400 0.162 0.000 2.373 94 D HA 0.315 4.955 4.640 -0.000 0.000 0.227 94 D C -1.559 174.685 176.300 -0.094 0.000 1.091 94 D CA -2.567 51.448 54.000 0.026 0.000 0.840 94 D CB 1.811 42.630 40.800 0.032 0.000 1.060 94 D HN -0.017 nan 8.370 nan 0.000 0.502 95 P HA -0.173 nan 4.420 nan 0.000 0.218 95 P C 1.136 178.303 177.300 -0.221 0.000 1.148 95 P CA 0.804 63.533 63.100 -0.618 0.000 0.822 95 P CB 0.553 31.706 31.700 -0.912 0.000 0.784 96 K N -0.006 120.309 120.400 -0.141 0.000 2.103 96 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 96 K C 2.324 178.906 176.600 -0.029 0.000 1.052 96 K CA 0.973 57.220 56.287 -0.067 0.000 0.945 96 K CB -0.767 31.702 32.500 -0.051 0.000 0.722 96 K HN 0.102 nan 8.250 nan 0.000 0.443 97 S N 0.822 116.514 115.700 -0.013 0.000 2.368 97 S HA -0.091 4.379 4.470 -0.000 0.000 0.224 97 S C 2.160 176.779 174.600 0.032 0.000 1.029 97 S CA 1.152 59.357 58.200 0.009 0.000 0.988 97 S CB -0.209 63.008 63.200 0.029 0.000 0.838 97 S HN -0.001 nan 8.310 nan 0.000 0.462 98 V N 1.864 121.833 119.914 0.091 0.000 2.295 98 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 98 V C 2.494 178.660 176.094 0.118 0.000 1.049 98 V CA 2.003 64.421 62.300 0.196 0.000 1.024 98 V CB -0.659 31.330 31.823 0.276 0.000 0.648 98 V HN 0.533 nan 8.190 nan 0.000 0.447 99 E N 0.200 120.430 120.200 0.051 0.000 2.085 99 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 99 E C 2.167 178.767 176.600 -0.000 0.000 0.994 99 E CA 1.755 58.169 56.400 0.024 0.000 0.801 99 E CB -0.072 29.634 29.700 0.010 0.000 0.743 99 E HN 0.726 nan 8.360 nan 0.000 0.453 100 E N -0.347 119.847 120.200 -0.010 0.000 2.047 100 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 100 E C 2.190 178.763 176.600 -0.045 0.000 0.987 100 E CA 1.658 58.045 56.400 -0.022 0.000 0.799 100 E CB -0.092 29.597 29.700 -0.019 0.000 0.752 100 E HN 0.266 nan 8.360 nan 0.000 0.449 101 T N 2.035 116.536 114.554 -0.088 0.000 2.635 101 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 101 T C 1.910 176.469 174.700 -0.235 0.000 1.040 101 T CA 1.120 63.080 62.100 -0.232 0.000 1.156 101 T CB -0.181 68.406 68.868 -0.468 0.000 0.863 101 T HN 0.055 nan 8.240 nan 0.000 0.430 102 I N 2.329 122.858 120.570 -0.069 0.000 2.127 102 I HA -0.172 3.998 4.170 -0.000 0.000 0.241 102 I C 2.869 178.963 176.117 -0.037 0.000 1.075 102 I CA 1.891 63.199 61.300 0.013 0.000 1.334 102 I CB -1.758 36.275 38.000 0.055 0.000 1.040 102 I HN 0.367 nan 8.210 nan 0.000 0.405 103 S N 0.339 116.016 115.700 -0.038 0.000 2.402 103 S HA -0.244 4.226 4.470 -0.000 0.000 0.229 103 S C 1.944 176.536 174.600 -0.013 0.000 1.021 103 S CA 1.086 59.269 58.200 -0.029 0.000 0.974 103 S CB -0.480 62.703 63.200 -0.028 0.000 0.800 103 S HN 0.371 nan 8.310 nan 0.000 0.484 104 Q N 1.524 121.313 119.800 -0.018 0.000 2.079 104 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 104 Q C 2.302 178.337 176.000 0.059 0.000 0.974 104 Q CA 1.772 57.596 55.803 0.036 0.000 0.840 104 Q CB -0.545 28.246 28.738 0.089 0.000 0.898 104 Q HN 0.763 nan 8.270 nan 0.000 0.430 105 Q N -0.220 119.532 119.800 -0.081 0.000 2.084 105 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 105 Q C 1.973 178.095 176.000 0.203 0.000 0.978 105 Q CA 1.486 57.292 55.803 0.006 0.000 0.844 105 Q CB -0.155 28.445 28.738 -0.229 0.000 0.898 105 Q HN 0.504 nan 8.270 nan 0.000 0.426 106 E N 1.035 121.292 120.200 0.095 0.000 2.110 106 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 106 E C 1.625 178.282 176.600 0.096 0.000 0.988 106 E CA 1.015 57.475 56.400 0.099 0.000 0.804 106 E CB 0.200 29.919 29.700 0.033 0.000 0.745 106 E HN 0.228 nan 8.360 nan 0.000 0.458 107 K N 0.261 120.701 120.400 0.066 0.000 2.031 107 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 107 K C 1.877 178.490 176.600 0.021 0.000 1.049 107 K CA 1.460 57.768 56.287 0.036 0.000 0.939 107 K CB 0.018 32.532 32.500 0.022 0.000 0.717 107 K HN 0.096 nan 8.250 nan 0.000 0.438 108 D N 0.217 120.633 120.400 0.028 0.000 2.117 108 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 108 D C 1.570 177.721 176.300 -0.248 0.000 0.987 108 D CA 1.345 55.274 54.000 -0.118 0.000 0.829 108 D CB -0.124 40.606 40.800 -0.117 0.000 0.961 108 D HN 0.157 nan 8.370 nan 0.000 0.460 109 F N -0.715 119.263 119.950 0.046 0.000 2.746 109 F HA 0.258 4.785 4.527 0.000 0.000 0.297 109 F C 2.120 177.928 175.800 0.014 0.000 1.113 109 F CA 0.442 58.463 58.000 0.034 0.000 1.367 109 F CB 0.665 39.709 39.000 0.073 0.000 1.111 109 F HN 0.086 nan 8.300 nan 0.000 0.590 110 G N -0.195 108.694 108.800 0.149 0.000 2.417 110 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.233 110 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.233 110 G C 0.553 175.509 174.900 0.094 0.000 1.103 110 G CA 0.483 45.635 45.100 0.086 0.000 0.647 110 G HN 0.471 nan 8.290 nan 0.000 0.512 111 T N -0.031 114.607 114.554 0.139 0.000 2.739 111 T HA 0.601 4.951 4.350 -0.000 0.000 0.303 111 T C -1.913 172.870 174.700 0.139 0.000 1.389 111 T CA -0.256 61.913 62.100 0.115 0.000 1.001 111 T CB 1.290 70.211 68.868 0.089 0.000 1.436 111 T HN 0.700 nan 8.240 nan 0.000 0.500 112 I N 2.871 123.532 120.570 0.152 0.000 2.447 112 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 112 I C 0.083 176.407 176.117 0.346 0.000 1.023 112 I CA -0.502 60.919 61.300 0.201 0.000 1.083 112 I CB 1.761 39.891 38.000 0.215 0.000 1.245 112 I HN 0.743 nan 8.210 nan 0.000 0.434 113 D N 3.644 124.176 120.400 0.219 0.000 2.388 113 D HA 0.153 4.793 4.640 -0.000 0.000 0.208 113 D C 0.176 176.510 176.300 0.056 0.000 1.035 113 D CA 0.920 54.972 54.000 0.087 0.000 0.875 113 D CB 1.985 42.775 40.800 -0.017 0.000 0.984 113 D HN 0.191 nan 8.370 nan 0.000 0.508 114 V N 1.383 121.423 119.914 0.209 0.000 2.668 114 V HA 0.350 4.470 4.120 -0.000 0.000 0.304 114 V C -1.394 174.919 176.094 0.364 0.000 1.071 114 V CA -0.903 61.511 62.300 0.191 0.000 0.894 114 V CB 2.622 34.396 31.823 -0.082 0.000 1.008 114 V HN -0.087 nan 8.190 nan 0.000 0.425 115 F N 4.753 124.887 119.950 0.307 0.000 2.547 115 F HA 0.820 5.347 4.527 -0.000 0.000 0.316 115 F C -0.741 175.170 175.800 0.185 0.000 1.121 115 F CA -0.611 57.521 58.000 0.219 0.000 0.911 115 F CB 2.055 41.158 39.000 0.171 0.000 1.179 115 F HN 0.262 nan 8.300 nan 0.000 0.443 116 V N 5.111 124.933 119.914 -0.153 0.000 2.407 116 V HA 0.682 4.802 4.120 -0.000 0.000 0.291 116 V C -0.305 175.693 176.094 -0.160 0.000 1.018 116 V CA -0.877 61.433 62.300 0.017 0.000 0.842 116 V CB 1.280 33.153 31.823 0.083 0.000 0.996 116 V HN 0.945 nan 8.190 nan 0.000 0.426 117 A N 3.655 126.537 122.820 0.104 0.000 2.294 117 A HA 0.527 4.847 4.320 -0.000 0.000 0.316 117 A C 0.531 178.120 177.584 0.008 0.000 1.359 117 A CA -0.417 51.658 52.037 0.063 0.000 0.956 117 A CB -0.127 18.979 19.000 0.177 0.000 1.155 117 A HN 0.756 nan 8.150 nan 0.000 0.544 118 N N 2.210 120.869 118.700 -0.067 0.000 2.238 118 N HA 0.120 4.860 4.740 -0.000 0.000 0.222 118 N C 1.596 177.105 175.510 -0.003 0.000 1.133 118 N CA 0.684 53.719 53.050 -0.026 0.000 0.854 118 N CB 0.736 39.188 38.487 -0.058 0.000 1.041 118 N HN 0.725 nan 8.380 nan 0.000 0.510 119 A N 0.908 123.728 122.820 -0.000 0.000 1.896 119 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 119 A C 2.199 179.813 177.584 0.049 0.000 1.206 119 A CA 2.267 54.322 52.037 0.030 0.000 0.647 119 A CB -1.168 17.849 19.000 0.029 0.000 0.828 119 A HN 0.340 nan 8.150 nan 0.000 0.455 120 G N -1.281 107.542 108.800 0.038 0.000 2.598 120 G HA2 0.112 4.072 3.960 -0.000 0.000 0.215 120 G HA3 0.112 4.072 3.960 -0.000 0.000 0.215 120 G C 1.028 175.943 174.900 0.025 0.000 1.131 120 G CA 1.372 46.497 45.100 0.041 0.000 0.785 120 G HN 1.252 nan 8.290 nan 0.000 0.539 121 V N -2.572 117.360 119.914 0.030 0.000 3.253 121 V HA 0.341 4.461 4.120 -0.000 0.000 0.320 121 V C 0.355 176.489 176.094 0.066 0.000 1.442 121 V CA -0.277 62.041 62.300 0.030 0.000 1.097 121 V CB -0.211 31.618 31.823 0.009 0.000 1.008 121 V HN -0.019 nan 8.190 nan 0.000 0.463 122 T N 0.480 115.091 114.554 0.095 0.000 2.909 122 T HA 0.223 4.573 4.350 -0.000 0.000 0.289 122 T C 0.339 175.181 174.700 0.236 0.000 1.005 122 T CA -0.181 62.008 62.100 0.149 0.000 1.084 122 T CB 1.783 70.734 68.868 0.138 0.000 0.975 122 T HN 0.486 nan 8.240 nan 0.000 0.509 123 W N 3.550 124.880 121.300 0.051 0.000 2.248 123 W HA -0.206 4.454 4.660 -0.000 0.000 0.328 123 W C 1.098 177.640 176.519 0.040 0.000 1.251 123 W CA 2.114 59.486 57.345 0.044 0.000 1.178 123 W CB -1.404 28.077 29.460 0.034 0.000 1.167 123 W HN 0.879 nan 8.180 nan 0.000 0.460 132 D N 3.294 123.681 120.400 -0.022 0.000 2.399 132 D HA 0.095 4.735 4.640 -0.000 0.000 0.241 132 D C 1.422 177.674 176.300 -0.081 0.000 1.133 132 D CA 0.045 54.007 54.000 -0.065 0.000 0.890 132 D CB 0.941 41.715 40.800 -0.043 0.000 1.201 132 D HN 0.805 nan 8.370 nan 0.000 0.432 133 N N 1.816 120.399 118.700 -0.195 0.000 2.289 133 N HA -0.239 4.501 4.740 -0.000 0.000 0.184 133 N C 1.431 176.913 175.510 -0.047 0.000 1.016 133 N CA 1.294 54.249 53.050 -0.158 0.000 0.872 133 N CB -0.364 37.980 38.487 -0.238 0.000 0.973 133 N HN 0.558 nan 8.380 nan 0.000 0.433 134 Y N 0.838 121.159 120.300 0.036 0.000 2.293 134 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 134 Y C 1.929 177.894 175.900 0.108 0.000 1.137 134 Y CA 0.658 58.786 58.100 0.047 0.000 1.202 134 Y CB 0.026 38.491 38.460 0.008 0.000 0.990 134 Y HN 0.042 nan 8.280 nan 0.000 0.537 135 D N -0.682 119.842 120.400 0.206 0.000 2.137 135 D HA -0.139 4.501 4.640 -0.000 0.000 0.202 135 D C 2.235 178.601 176.300 0.110 0.000 0.970 135 D CA 1.184 55.269 54.000 0.142 0.000 0.837 135 D CB -0.437 40.417 40.800 0.089 0.000 0.981 135 D HN 0.098 nan 8.370 nan 0.000 0.475 136 S N -0.170 115.581 115.700 0.085 0.000 2.399 136 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 136 S C 1.666 176.291 174.600 0.041 0.000 1.022 136 S CA 0.849 59.070 58.200 0.036 0.000 0.983 136 S CB -0.306 62.903 63.200 0.014 0.000 0.803 136 S HN 0.446 nan 8.310 nan 0.000 0.480 137 W N 2.132 123.404 121.300 -0.046 0.000 2.378 137 W HA -0.102 4.558 4.660 -0.000 0.000 0.313 137 W C 1.546 178.045 176.519 -0.033 0.000 1.197 137 W CA 1.516 58.832 57.345 -0.048 0.000 1.304 137 W CB -1.099 28.364 29.460 0.005 0.000 1.148 137 W HN 0.346 nan 8.180 nan 0.000 0.494 138 N N 0.780 119.620 118.700 0.232 0.000 2.149 138 N HA -0.223 4.517 4.740 -0.000 0.000 0.188 138 N C 1.866 177.371 175.510 -0.009 0.000 1.019 138 N CA 2.144 55.267 53.050 0.122 0.000 0.857 138 N CB -0.664 37.920 38.487 0.162 0.000 0.997 138 N HN 0.131 nan 8.380 nan 0.000 0.426 139 K N 0.540 120.931 120.400 -0.015 0.000 2.001 139 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 139 K C 1.607 178.155 176.600 -0.087 0.000 1.048 139 K CA 0.960 57.229 56.287 -0.030 0.000 0.932 139 K CB -0.063 32.428 32.500 -0.015 0.000 0.715 139 K HN 0.035 nan 8.250 nan 0.000 0.437 140 I N 1.645 122.103 120.570 -0.186 0.000 2.163 140 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 140 I C 2.476 178.447 176.117 -0.244 0.000 1.085 140 I CA 1.127 62.273 61.300 -0.257 0.000 1.347 140 I CB -1.078 36.605 38.000 -0.528 0.000 1.044 140 I HN 0.147 nan 8.210 nan 0.000 0.408 141 I N 1.134 121.491 120.570 -0.355 0.000 2.226 141 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 141 I C 2.775 178.800 176.117 -0.154 0.000 1.100 141 I CA 1.774 62.885 61.300 -0.314 0.000 1.374 141 I CB -0.502 37.241 38.000 -0.429 0.000 1.057 141 I HN 0.285 nan 8.210 nan 0.000 0.413 142 S N -1.148 114.498 115.700 -0.089 0.000 2.453 142 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 142 S C 1.876 176.482 174.600 0.009 0.000 1.005 142 S CA 0.919 59.112 58.200 -0.013 0.000 0.949 142 S CB -0.565 62.667 63.200 0.052 0.000 0.774 142 S HN 0.213 nan 8.310 nan 0.000 0.510 143 V N 1.951 121.863 119.914 -0.002 0.000 2.436 143 V HA 0.025 4.145 4.120 -0.000 0.000 0.240 143 V C 2.085 178.186 176.094 0.013 0.000 1.040 143 V CA 1.719 64.039 62.300 0.032 0.000 1.052 143 V CB -0.606 31.246 31.823 0.049 0.000 0.707 143 V HN 0.353 nan 8.190 nan 0.000 0.469 144 D N -0.295 120.099 120.400 -0.009 0.000 2.183 144 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 144 D C 1.618 177.896 176.300 -0.035 0.000 0.969 144 D CA 0.943 54.942 54.000 -0.002 0.000 0.842 144 D CB 0.225 41.040 40.800 0.025 0.000 0.957 144 D HN 0.345 nan 8.370 nan 0.000 0.484 145 L N -0.271 120.906 121.223 -0.076 0.000 2.453 145 L HA 0.231 4.571 4.340 -0.000 0.000 0.190 145 L C 1.301 178.098 176.870 -0.121 0.000 1.093 145 L CA 0.944 55.731 54.840 -0.087 0.000 0.834 145 L CB -0.493 41.501 42.059 -0.109 0.000 1.090 145 L HN -0.231 nan 8.230 nan 0.000 0.489 146 N N 0.706 119.295 118.700 -0.185 0.000 2.120 146 N HA -0.095 4.645 4.740 -0.000 0.000 0.188 146 N C 1.757 176.862 175.510 -0.676 0.000 1.024 146 N CA 1.481 54.279 53.050 -0.420 0.000 0.852 146 N CB -0.897 37.388 38.487 -0.338 0.000 1.003 146 N HN 0.545 nan 8.380 nan 0.000 0.424 147 G N 1.001 109.652 108.800 -0.249 0.000 2.446 147 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 147 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 147 G C 1.675 176.556 174.900 -0.030 0.000 1.168 147 G CA 1.151 46.237 45.100 -0.023 0.000 0.771 147 G HN 0.207 nan 8.290 nan 0.000 0.551 148 V N 0.081 119.970 119.914 -0.041 0.000 2.324 148 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 148 V C 2.322 178.402 176.094 -0.023 0.000 1.060 148 V CA 2.032 64.326 62.300 -0.011 0.000 1.042 148 V CB -0.814 31.007 31.823 -0.003 0.000 0.650 148 V HN 0.500 nan 8.190 nan 0.000 0.450 149 Y N 0.287 120.480 120.300 -0.179 0.000 2.145 149 Y HA -0.281 4.269 4.550 0.000 0.000 0.286 149 Y C 2.411 178.306 175.900 -0.009 0.000 1.145 149 Y CA 1.497 59.511 58.100 -0.144 0.000 1.148 149 Y CB -0.775 37.547 38.460 -0.231 0.000 0.981 149 Y HN 0.341 nan 8.280 nan 0.000 0.507 150 Y N -1.238 118.971 120.300 -0.152 0.000 2.151 150 Y HA -0.352 4.198 4.550 -0.000 0.000 0.284 150 Y C 2.885 178.693 175.900 -0.154 0.000 1.166 150 Y CA 0.899 58.892 58.100 -0.178 0.000 1.163 150 Y CB -0.997 37.474 38.460 0.018 0.000 0.974 150 Y HN 0.186 nan 8.280 nan 0.000 0.511 151 C N -0.143 119.175 119.300 0.030 0.000 2.413 151 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 151 C C 3.095 177.908 174.990 -0.294 0.000 1.248 151 C CA 1.520 60.467 59.018 -0.119 0.000 1.742 151 C CB -1.339 26.336 27.740 -0.110 0.000 2.017 151 C HN 0.717 nan 8.230 nan 0.000 0.481 152 S N 0.323 115.909 115.700 -0.191 0.000 2.368 152 S HA -0.258 4.212 4.470 -0.000 0.000 0.224 152 S C 1.697 176.339 174.600 0.071 0.000 1.029 152 S CA 1.931 60.115 58.200 -0.026 0.000 0.988 152 S CB -0.945 62.249 63.200 -0.009 0.000 0.838 152 S HN 0.778 nan 8.310 nan 0.000 0.462 153 H N 2.682 121.620 119.070 -0.219 0.000 2.290 153 H HA -0.010 4.546 4.556 -0.000 0.000 0.298 153 H C 2.119 177.361 175.328 -0.143 0.000 1.087 153 H CA 2.352 58.303 56.048 -0.162 0.000 1.291 153 H CB -0.547 29.029 29.762 -0.309 0.000 1.369 153 H HN 0.401 nan 8.280 nan 0.000 0.492 154 N N -0.044 118.491 118.700 -0.276 0.000 2.106 154 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 154 N C 2.071 177.332 175.510 -0.415 0.000 1.029 154 N CA 1.338 54.191 53.050 -0.328 0.000 0.848 154 N CB -0.239 38.165 38.487 -0.139 0.000 1.007 154 N HN 0.364 nan 8.380 nan 0.000 0.423 155 I N 1.580 121.851 120.570 -0.497 0.000 2.394 155 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 155 I C 2.132 177.660 176.117 -0.982 0.000 1.136 155 I CA 0.846 61.695 61.300 -0.752 0.000 1.425 155 I CB -0.709 36.685 38.000 -1.010 0.000 1.079 155 I HN 0.050 nan 8.210 nan 0.000 0.425 156 G N 0.355 108.640 108.800 -0.858 0.000 2.440 156 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 156 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 156 G C 1.770 176.208 174.900 -0.770 0.000 1.154 156 G CA 0.887 45.275 45.100 -1.186 0.000 0.767 156 G HN 0.386 nan 8.290 nan 0.000 0.552 157 K N -0.003 120.050 120.400 -0.578 0.000 2.044 157 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 157 K C 2.437 178.796 176.600 -0.401 0.000 1.049 157 K CA 1.276 57.292 56.287 -0.452 0.000 0.927 157 K CB -0.298 31.972 32.500 -0.384 0.000 0.713 157 K HN 0.366 nan 8.250 nan 0.000 0.443 158 I N 0.181 120.520 120.570 -0.386 0.000 2.252 158 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 158 I C 2.169 178.209 176.117 -0.128 0.000 1.102 158 I CA 1.426 62.578 61.300 -0.246 0.000 1.385 158 I CB -0.329 37.541 38.000 -0.218 0.000 1.064 158 I HN 0.114 nan 8.210 nan 0.000 0.414 159 F N 1.020 120.760 119.950 -0.351 0.000 2.186 159 F HA -0.209 4.317 4.527 -0.000 0.000 0.299 159 F C 2.716 178.162 175.800 -0.589 0.000 1.090 159 F CA 0.751 58.576 58.000 -0.293 0.000 1.307 159 F CB -0.199 38.712 39.000 -0.149 0.000 1.019 159 F HN -0.007 nan 8.300 nan 0.000 0.489 160 K N 1.282 121.104 120.400 -0.964 0.000 2.057 160 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 160 K C 2.104 178.293 176.600 -0.685 0.000 1.049 160 K CA 1.399 56.729 56.287 -1.596 0.000 0.931 160 K CB -0.113 31.578 32.500 -1.348 0.000 0.714 160 K HN 0.044 nan 8.250 nan 0.000 0.440 161 K N 0.311 120.457 120.400 -0.423 0.000 2.032 161 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 161 K C 1.588 178.092 176.600 -0.160 0.000 1.048 161 K CA 1.765 57.909 56.287 -0.238 0.000 0.927 161 K CB 0.033 32.423 32.500 -0.183 0.000 0.712 161 K HN 0.199 nan 8.250 nan 0.000 0.441 162 N N -0.557 118.069 118.700 -0.125 0.000 2.415 162 N HA -0.012 4.728 4.740 -0.000 0.000 0.176 162 N C 0.749 176.229 175.510 -0.050 0.000 1.042 162 N CA 1.133 54.149 53.050 -0.058 0.000 0.902 162 N CB 0.626 39.110 38.487 -0.005 0.000 0.986 162 N HN 0.446 nan 8.380 nan 0.000 0.447 163 G N 1.830 110.589 108.800 -0.068 0.000 2.176 163 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.252 163 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.252 163 G C -0.081 174.848 174.900 0.048 0.000 1.024 163 G CA 0.992 46.106 45.100 0.024 0.000 0.755 163 G HN 0.591 nan 8.290 nan 0.000 0.507 164 K N -1.803 118.598 120.400 0.003 0.000 2.597 164 K HA 0.767 5.087 4.320 -0.000 0.000 0.282 164 K C -0.255 176.104 176.600 -0.402 0.000 0.975 164 K CA -0.472 55.748 56.287 -0.113 0.000 0.867 164 K CB 1.721 34.158 32.500 -0.105 0.000 1.465 164 K HN 1.729 nan 8.250 nan 0.000 0.417 165 G N -0.097 108.327 108.800 -0.626 0.000 2.358 165 G HA2 0.321 4.281 3.960 -0.000 0.000 0.303 165 G HA3 0.321 4.281 3.960 -0.000 0.000 0.303 165 G C -1.888 172.537 174.900 -0.791 0.000 1.537 165 G CA -0.453 43.764 45.100 -1.471 0.000 0.928 165 G HN 0.551 nan 8.290 nan 0.000 0.656 166 S N 0.143 115.521 115.700 -0.536 0.000 2.733 166 S HA 0.646 5.115 4.470 -0.000 0.000 0.294 166 S C -0.629 174.125 174.600 0.257 0.000 1.149 166 S CA -0.642 57.510 58.200 -0.081 0.000 1.034 166 S CB 0.757 63.893 63.200 -0.106 0.000 1.015 166 S HN 0.829 nan 8.310 nan 0.000 0.486 167 L N 6.442 127.894 121.223 0.381 0.000 2.295 167 L HA 0.668 5.008 4.340 -0.000 0.000 0.285 167 L C -1.346 175.649 176.870 0.209 0.000 1.035 167 L CA -0.736 54.361 54.840 0.427 0.000 0.806 167 L CB 1.086 43.435 42.059 0.483 0.000 1.214 167 L HN 0.684 nan 8.230 nan 0.000 0.426 168 I N 5.894 126.596 120.570 0.220 0.000 2.410 168 I HA 0.323 4.493 4.170 -0.000 0.000 0.286 168 I C -0.391 175.802 176.117 0.126 0.000 1.009 168 I CA -0.600 60.771 61.300 0.118 0.000 1.111 168 I CB 1.873 39.946 38.000 0.121 0.000 1.262 168 I HN 0.349 nan 8.210 nan 0.000 0.443 169 I N 4.838 125.439 120.570 0.052 0.000 2.365 169 I HA 0.267 4.437 4.170 -0.000 0.000 0.291 169 I C 0.536 176.668 176.117 0.025 0.000 1.004 169 I CA -0.217 61.109 61.300 0.044 0.000 1.311 169 I CB 1.092 39.092 38.000 0.001 0.000 1.401 169 I HN 0.481 nan 8.210 nan 0.000 0.491 170 T N 4.962 119.551 114.554 0.060 0.000 2.856 170 T HA 0.242 4.592 4.350 -0.000 0.000 0.292 170 T C 0.551 175.259 174.700 0.014 0.000 0.980 170 T CA -0.290 61.845 62.100 0.057 0.000 1.091 170 T CB 0.800 69.746 68.868 0.130 0.000 0.936 170 T HN 0.528 nan 8.240 nan 0.000 0.503 171 S N 2.817 118.509 115.700 -0.014 0.000 2.523 171 S HA 0.315 4.785 4.470 -0.000 0.000 0.275 171 S C 0.812 175.384 174.600 -0.047 0.000 1.281 171 S CA -0.878 57.301 58.200 -0.034 0.000 1.050 171 S CB 0.452 63.619 63.200 -0.055 0.000 0.937 171 S HN 0.863 nan 8.310 nan 0.000 0.492 172 S N 2.515 118.187 115.700 -0.047 0.000 2.576 172 S HA 0.187 4.657 4.470 -0.000 0.000 0.272 172 S C 0.930 175.444 174.600 -0.143 0.000 1.352 172 S CA -0.516 57.637 58.200 -0.078 0.000 1.021 172 S CB -0.020 63.144 63.200 -0.062 0.000 0.887 172 S HN 0.799 nan 8.310 nan 0.000 0.542 173 I N -2.518 117.936 120.570 -0.193 0.000 4.154 173 I HA 0.277 4.447 4.170 -0.000 0.000 0.334 173 I C 0.920 176.866 176.117 -0.285 0.000 1.371 173 I CA -0.429 60.698 61.300 -0.288 0.000 1.110 173 I CB 0.165 37.959 38.000 -0.343 0.000 1.085 173 I HN 0.484 nan 8.210 nan 0.000 0.398 174 S N 1.995 117.517 115.700 -0.297 0.000 2.653 174 S HA 0.055 4.525 4.470 -0.000 0.000 0.233 174 S C 1.913 176.348 174.600 -0.274 0.000 0.970 174 S CA 0.928 58.880 58.200 -0.413 0.000 0.947 174 S CB -0.345 62.259 63.200 -0.993 0.000 0.771 174 S HN 0.777 nan 8.310 nan 0.000 0.538 175 G N 1.360 110.068 108.800 -0.153 0.000 2.408 175 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 175 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 175 G C 0.642 175.553 174.900 0.017 0.000 1.150 175 G CA 0.344 45.428 45.100 -0.027 0.000 0.776 175 G HN 0.452 nan 8.290 nan 0.000 0.542 176 K N 0.166 120.554 120.400 -0.021 0.000 2.752 176 K HA 0.544 4.864 4.320 -0.000 0.000 0.199 176 K C -1.010 175.666 176.600 0.125 0.000 1.069 176 K CA -0.325 56.017 56.287 0.091 0.000 1.033 176 K CB 0.267 32.855 32.500 0.147 0.000 1.229 176 K HN 0.127 nan 8.250 nan 0.000 0.572 183 L N 1.621 122.938 121.223 0.156 0.000 2.645 183 L HA 0.105 4.445 4.340 -0.000 0.000 0.234 183 L C 1.744 178.745 176.870 0.217 0.000 1.165 183 L CA 0.774 55.703 54.840 0.147 0.000 0.944 183 L CB 0.020 42.167 42.059 0.147 0.000 1.149 183 L HN 0.489 nan 8.230 nan 0.000 0.446 184 Q N -0.319 119.619 119.800 0.230 0.000 2.124 184 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 184 Q C 2.444 178.561 176.000 0.194 0.000 0.977 184 Q CA 1.495 57.447 55.803 0.248 0.000 0.850 184 Q CB -0.230 28.611 28.738 0.171 0.000 0.901 184 Q HN 0.628 nan 8.270 nan 0.000 0.429 185 A N 2.209 125.126 122.820 0.163 0.000 1.859 185 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 185 A C -0.253 177.416 177.584 0.142 0.000 1.198 185 A CA 1.637 53.786 52.037 0.188 0.000 0.629 185 A CB -1.706 17.440 19.000 0.243 0.000 0.830 185 A HN 0.275 nan 8.150 nan 0.000 0.446 186 P HA -0.179 nan 4.420 nan 0.000 0.216 186 P C 1.108 178.174 177.300 -0.390 0.000 1.150 186 P CA 1.454 64.283 63.100 -0.451 0.000 0.837 186 P CB -0.313 31.095 31.700 -0.487 0.000 0.786 187 Y N 0.496 120.731 120.300 -0.109 0.000 2.114 187 Y HA -0.156 4.394 4.550 -0.000 0.000 0.284 187 Y C 2.578 178.429 175.900 -0.081 0.000 1.143 187 Y CA 1.164 59.211 58.100 -0.088 0.000 1.135 187 Y CB -0.942 37.498 38.460 -0.033 0.000 0.980 187 Y HN -0.045 nan 8.280 nan 0.000 0.499 188 N N -0.759 118.016 118.700 0.126 0.000 2.244 188 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 188 N C 1.720 177.245 175.510 0.025 0.000 1.016 188 N CA 1.673 54.762 53.050 0.066 0.000 0.866 188 N CB -0.602 37.930 38.487 0.076 0.000 0.980 188 N HN 0.318 nan 8.380 nan 0.000 0.430 189 T N 1.019 115.572 114.554 -0.000 0.000 2.746 189 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 189 T C 1.977 176.632 174.700 -0.074 0.000 1.039 189 T CA 1.372 63.461 62.100 -0.019 0.000 1.142 189 T CB -0.249 68.618 68.868 -0.001 0.000 0.866 189 T HN 0.321 nan 8.240 nan 0.000 0.444 190 A N 1.251 123.988 122.820 -0.139 0.000 2.014 190 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 190 A C 2.226 179.780 177.584 -0.049 0.000 1.163 190 A CA 1.411 53.375 52.037 -0.121 0.000 0.652 190 A CB -0.428 18.477 19.000 -0.159 0.000 0.808 190 A HN 0.422 nan 8.150 nan 0.000 0.449 191 K N -0.144 120.245 120.400 -0.019 0.000 2.025 191 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 191 K C 2.120 178.716 176.600 -0.008 0.000 1.049 191 K CA 1.154 57.436 56.287 -0.008 0.000 0.933 191 K CB -0.287 32.212 32.500 -0.002 0.000 0.714 191 K HN 0.353 nan 8.250 nan 0.000 0.438 192 A N 0.932 123.751 122.820 -0.002 0.000 2.015 192 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 192 A C 2.225 179.818 177.584 0.016 0.000 1.163 192 A CA 1.590 53.633 52.037 0.009 0.000 0.646 192 A CB -0.511 18.498 19.000 0.015 0.000 0.806 192 A HN 0.470 nan 8.150 nan 0.000 0.448 193 A N -0.759 122.059 122.820 -0.004 0.000 1.858 193 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 193 A C 2.309 179.904 177.584 0.018 0.000 1.190 193 A CA 1.654 53.688 52.037 -0.005 0.000 0.617 193 A CB -1.341 17.634 19.000 -0.041 0.000 0.827 193 A HN 0.571 nan 8.150 nan 0.000 0.443 194 C N -1.105 118.193 119.300 -0.004 0.000 2.413 194 C HA -0.105 4.355 4.460 -0.000 0.000 0.276 194 C C 3.056 178.039 174.990 -0.011 0.000 1.248 194 C CA 1.617 60.629 59.018 -0.009 0.000 1.742 194 C CB -1.570 26.161 27.740 -0.016 0.000 2.017 194 C HN 0.658 nan 8.230 nan 0.000 0.481 195 T N -0.843 113.709 114.554 -0.004 0.000 2.665 195 T HA -0.269 4.081 4.350 -0.000 0.000 0.268 195 T C 1.584 176.276 174.700 -0.014 0.000 1.035 195 T CA 2.268 64.359 62.100 -0.014 0.000 1.151 195 T CB -0.523 68.343 68.868 -0.004 0.000 0.862 195 T HN 0.792 nan 8.240 nan 0.000 0.438 196 H N 0.389 119.426 119.070 -0.054 0.000 2.357 196 H HA 0.019 4.575 4.556 -0.000 0.000 0.301 196 H C 2.111 177.395 175.328 -0.074 0.000 1.082 196 H CA 1.322 57.336 56.048 -0.058 0.000 1.342 196 H CB -0.400 29.333 29.762 -0.048 0.000 1.389 196 H HN 0.214 nan 8.280 nan 0.000 0.511 197 L N 0.572 121.796 121.223 0.002 0.000 2.017 197 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 197 L C 2.470 179.228 176.870 -0.187 0.000 1.073 197 L CA 2.025 56.831 54.840 -0.057 0.000 0.745 197 L CB -1.288 40.774 42.059 0.005 0.000 0.894 197 L HN 0.388 nan 8.230 nan 0.000 0.432 198 A N -0.664 122.055 122.820 -0.168 0.000 1.908 198 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 198 A C 2.322 179.754 177.584 -0.254 0.000 1.181 198 A CA 2.138 54.051 52.037 -0.207 0.000 0.627 198 A CB -0.586 18.329 19.000 -0.141 0.000 0.818 198 A HN 0.456 nan 8.150 nan 0.000 0.445 199 K N 0.389 120.632 120.400 -0.260 0.000 2.026 199 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 199 K C 2.363 178.778 176.600 -0.308 0.000 1.048 199 K CA 1.731 57.852 56.287 -0.276 0.000 0.929 199 K CB -0.294 32.037 32.500 -0.281 0.000 0.713 199 K HN 0.541 nan 8.250 nan 0.000 0.439 200 S N 1.024 116.493 115.700 -0.385 0.000 2.359 200 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 200 S C 1.940 176.377 174.600 -0.271 0.000 1.035 200 S CA 1.247 59.275 58.200 -0.287 0.000 1.018 200 S CB -0.490 62.574 63.200 -0.227 0.000 0.876 200 S HN 0.154 nan 8.310 nan 0.000 0.448 201 L N 1.376 122.369 121.223 -0.383 0.000 2.083 201 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 201 L C 2.936 179.459 176.870 -0.579 0.000 1.083 201 L CA 1.115 55.550 54.840 -0.675 0.000 0.752 201 L CB -0.840 40.635 42.059 -0.974 0.000 0.899 201 L HN 0.378 nan 8.230 nan 0.000 0.433 202 A N 0.291 122.885 122.820 -0.377 0.000 1.908 202 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 202 A C 2.207 179.682 177.584 -0.183 0.000 1.181 202 A CA 1.722 53.611 52.037 -0.246 0.000 0.627 202 A CB -0.611 18.266 19.000 -0.205 0.000 0.818 202 A HN 0.365 nan 8.150 nan 0.000 0.445 203 I N -1.193 119.276 120.570 -0.169 0.000 2.233 203 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 203 I C 2.572 178.648 176.117 -0.067 0.000 1.093 203 I CA 1.562 62.799 61.300 -0.105 0.000 1.380 203 I CB -0.284 37.664 38.000 -0.086 0.000 1.067 203 I HN 0.466 nan 8.210 nan 0.000 0.413 204 E N 0.234 120.398 120.200 -0.060 0.000 2.058 204 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 204 E C 1.742 178.432 176.600 0.149 0.000 0.997 204 E CA 1.537 57.981 56.400 0.073 0.000 0.801 204 E CB -0.001 29.764 29.700 0.108 0.000 0.746 204 E HN 0.436 nan 8.360 nan 0.000 0.450 205 W N -0.089 121.024 121.300 -0.311 0.000 3.256 205 W HA 0.352 5.012 4.660 0.000 0.000 0.269 205 W C 1.948 177.902 176.519 -0.941 0.000 1.310 205 W CA 0.031 56.867 57.345 -0.849 0.000 1.673 205 W CB -0.770 28.357 29.460 -0.555 0.000 1.115 205 W HN 0.156 nan 8.180 nan 0.000 0.686 206 A N 2.286 124.958 122.820 -0.247 0.000 1.915 206 A HA -0.236 4.084 4.320 -0.000 0.000 0.220 206 A C 0.097 177.573 177.584 -0.179 0.000 1.198 206 A CA 2.146 54.073 52.037 -0.183 0.000 0.647 206 A CB -1.986 16.953 19.000 -0.101 0.000 0.825 206 A HN 0.119 nan 8.150 nan 0.000 0.456 207 P HA -0.037 nan 4.420 nan 0.000 0.239 207 P C 0.502 177.857 177.300 0.093 0.000 1.184 207 P CA 1.189 64.288 63.100 -0.001 0.000 0.760 207 P CB -0.326 31.438 31.700 0.107 0.000 0.884 208 F N -3.679 116.292 119.950 0.036 0.000 2.953 208 F HA 0.677 5.204 4.527 0.000 0.000 0.382 208 F C 0.031 175.812 175.800 -0.031 0.000 0.965 208 F CA -0.663 57.332 58.000 -0.008 0.000 1.081 208 F CB 0.045 39.027 39.000 -0.029 0.000 1.132 208 F HN -0.120 nan 8.300 nan 0.000 0.567 209 A N 1.314 124.041 122.820 -0.156 0.000 2.572 209 A HA 0.826 5.146 4.320 -0.000 0.000 0.295 209 A C -1.071 176.507 177.584 -0.011 0.000 1.072 209 A CA -0.983 51.046 52.037 -0.014 0.000 0.691 209 A CB 1.448 20.616 19.000 0.280 0.000 1.291 209 A HN 0.249 nan 8.150 nan 0.000 0.404 210 R N 0.336 120.824 120.500 -0.020 0.000 2.407 210 R HA 0.662 5.002 4.340 -0.000 0.000 0.303 210 R C -1.288 175.022 176.300 0.016 0.000 0.981 210 R CA -0.638 55.438 56.100 -0.041 0.000 0.905 210 R CB 1.910 32.152 30.300 -0.096 0.000 1.099 210 R HN 0.391 nan 8.270 nan 0.000 0.459 211 V N 3.282 123.167 119.914 -0.050 0.000 2.531 211 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 211 V C -0.495 175.536 176.094 -0.105 0.000 1.034 211 V CA -0.865 61.390 62.300 -0.074 0.000 0.865 211 V CB 1.833 33.530 31.823 -0.210 0.000 0.995 211 V HN 0.809 nan 8.190 nan 0.000 0.424 212 N N 1.350 120.003 118.700 -0.079 0.000 2.610 212 N HA 0.624 5.364 4.740 -0.000 0.000 0.264 212 N C -0.870 174.595 175.510 -0.076 0.000 1.348 212 N CA -0.529 52.470 53.050 -0.086 0.000 0.819 212 N CB 2.775 41.210 38.487 -0.086 0.000 1.521 212 N HN 0.768 nan 8.380 nan 0.000 0.497 213 T N -2.005 112.500 114.554 -0.081 0.000 2.908 213 T HA 0.689 5.039 4.350 -0.000 0.000 0.290 213 T C -0.287 174.347 174.700 -0.111 0.000 1.034 213 T CA -0.680 61.371 62.100 -0.082 0.000 1.010 213 T CB 1.127 69.954 68.868 -0.068 0.000 1.068 213 T HN 0.290 nan 8.240 nan 0.000 0.481 214 I N 2.089 122.572 120.570 -0.145 0.000 2.378 214 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 214 I C -0.158 175.897 176.117 -0.104 0.000 0.992 214 I CA -0.813 60.374 61.300 -0.189 0.000 1.154 214 I CB 2.138 39.866 38.000 -0.453 0.000 1.315 214 I HN 0.712 nan 8.210 nan 0.000 0.448 215 S N 7.948 123.596 115.700 -0.085 0.000 2.426 215 S HA 0.328 4.798 4.470 -0.000 0.000 0.236 215 S C -2.347 172.203 174.600 -0.083 0.000 1.368 215 S CA -1.195 56.959 58.200 -0.077 0.000 1.154 215 S CB 0.697 63.854 63.200 -0.072 0.000 1.037 215 S HN 0.411 nan 8.310 nan 0.000 0.481 216 P HA 0.214 nan 4.420 nan 0.000 0.271 216 P C 0.627 177.806 177.300 -0.201 0.000 1.216 216 P CA -0.015 63.030 63.100 -0.091 0.000 0.776 216 P CB 0.815 32.488 31.700 -0.044 0.000 0.881 217 G N 1.786 110.446 108.800 -0.233 0.000 3.086 217 G HA2 0.173 4.133 3.960 -0.000 0.000 0.159 217 G HA3 0.173 4.133 3.960 -0.000 0.000 0.159 217 G C -0.754 173.809 174.900 -0.561 0.000 1.654 217 G CA -0.469 44.348 45.100 -0.472 0.000 1.078 217 G HN 0.441 nan 8.290 nan 0.000 0.558 218 Y N 0.021 120.132 120.300 -0.316 0.000 2.539 218 Y HA 0.407 4.957 4.550 -0.000 0.000 0.352 218 Y C -0.067 175.768 175.900 -0.107 0.000 1.004 218 Y CA -0.317 57.576 58.100 -0.346 0.000 1.278 218 Y CB 0.475 38.685 38.460 -0.416 0.000 1.136 218 Y HN -0.031 nan 8.280 nan 0.000 0.528 219 I N 2.883 123.468 120.570 0.024 0.000 2.441 219 I HA 0.102 4.272 4.170 -0.000 0.000 0.295 219 I C -0.245 175.932 176.117 0.100 0.000 0.994 219 I CA -0.888 60.447 61.300 0.060 0.000 1.144 219 I CB 1.481 39.487 38.000 0.010 0.000 1.314 219 I HN 0.439 nan 8.210 nan 0.000 0.445 220 D N 4.466 124.939 120.400 0.122 0.000 2.383 220 D HA 0.324 4.964 4.640 -0.000 0.000 0.245 220 D C -0.224 176.115 176.300 0.064 0.000 1.263 220 D CA 0.568 54.643 54.000 0.125 0.000 0.936 220 D CB 0.254 41.131 40.800 0.128 0.000 1.053 220 D HN 0.585 nan 8.370 nan 0.000 0.507 221 T N 1.263 115.846 114.554 0.049 0.000 2.653 221 T HA 0.104 4.454 4.350 -0.000 0.000 0.306 221 T C 0.478 175.164 174.700 -0.023 0.000 1.426 221 T CA -0.140 61.962 62.100 0.003 0.000 1.008 221 T CB 0.594 69.457 68.868 -0.009 0.000 1.692 221 T HN 0.276 nan 8.240 nan 0.000 0.483 222 D N 1.142 121.478 120.400 -0.106 0.000 2.172 222 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 222 D C 1.932 178.166 176.300 -0.110 0.000 0.999 222 D CA 1.444 55.294 54.000 -0.250 0.000 0.856 222 D CB -0.276 40.234 40.800 -0.484 0.000 0.934 222 D HN 0.411 nan 8.370 nan 0.000 0.453 223 I N 1.205 121.789 120.570 0.023 0.000 2.315 223 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 223 I C 1.925 178.198 176.117 0.260 0.000 1.117 223 I CA 1.651 63.065 61.300 0.190 0.000 1.404 223 I CB -1.268 36.797 38.000 0.108 0.000 1.071 223 I HN 0.260 nan 8.210 nan 0.000 0.419 224 T N -3.604 111.028 114.554 0.131 0.000 3.145 224 T HA 0.073 4.423 4.350 -0.000 0.000 0.255 224 T C 1.346 176.059 174.700 0.022 0.000 1.039 224 T CA -0.236 61.904 62.100 0.066 0.000 0.928 224 T CB 0.136 69.102 68.868 0.163 0.000 1.029 224 T HN 0.168 nan 8.240 nan 0.000 0.554 225 D N 2.020 122.491 120.400 0.118 0.000 2.117 225 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 225 D C 1.605 177.984 176.300 0.131 0.000 0.987 225 D CA 1.255 55.327 54.000 0.121 0.000 0.829 225 D CB -0.110 40.772 40.800 0.137 0.000 0.961 225 D HN 0.647 nan 8.370 nan 0.000 0.460 226 F N 0.795 120.829 119.950 0.140 0.000 2.456 226 F HA 0.323 4.850 4.527 -0.000 0.000 0.298 226 F C 0.917 176.762 175.800 0.075 0.000 1.104 226 F CA -0.171 57.899 58.000 0.116 0.000 1.435 226 F CB -0.665 38.419 39.000 0.140 0.000 1.078 226 F HN -0.154 nan 8.300 nan 0.000 0.546 227 A N 1.238 123.683 122.820 -0.626 0.000 2.425 227 A HA 0.377 4.697 4.320 -0.000 0.000 0.249 227 A C 0.609 178.015 177.584 -0.296 0.000 1.084 227 A CA 0.095 51.835 52.037 -0.495 0.000 0.781 227 A CB -0.052 18.660 19.000 -0.480 0.000 1.019 227 A HN 0.442 nan 8.150 nan 0.000 0.490 228 S N 0.573 116.114 115.700 -0.266 0.000 2.593 228 S HA 0.152 4.622 4.470 -0.000 0.000 0.269 228 S C 1.401 175.782 174.600 -0.365 0.000 1.334 228 S CA 0.132 58.190 58.200 -0.236 0.000 1.015 228 S CB 0.781 63.876 63.200 -0.174 0.000 0.912 228 S HN 0.805 nan 8.310 nan 0.000 0.541 229 K N 2.095 122.329 120.400 -0.276 0.000 2.113 229 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 229 K C 1.230 177.548 176.600 -0.471 0.000 1.047 229 K CA 2.446 58.536 56.287 -0.328 0.000 0.928 229 K CB -0.470 31.936 32.500 -0.156 0.000 0.716 229 K HN 0.679 nan 8.250 nan 0.000 0.446 230 D N -0.181 120.004 120.400 -0.358 0.000 2.183 230 D HA -0.093 4.547 4.640 -0.000 0.000 0.203 230 D C 1.912 177.928 176.300 -0.473 0.000 0.969 230 D CA 1.225 55.016 54.000 -0.349 0.000 0.842 230 D CB -0.041 40.630 40.800 -0.215 0.000 0.957 230 D HN 0.348 nan 8.370 nan 0.000 0.484 231 M N 0.452 119.733 119.600 -0.532 0.000 2.099 231 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 231 M C 2.130 177.624 176.300 -1.344 0.000 1.067 231 M CA 1.343 56.232 55.300 -0.684 0.000 1.124 231 M CB -0.035 32.235 32.600 -0.549 0.000 1.353 231 M HN -0.144 nan 8.290 nan 0.000 0.410 232 K N 0.234 119.723 120.400 -1.518 0.000 2.097 232 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 232 K C 2.073 177.469 176.600 -2.007 0.000 1.050 232 K CA 1.250 56.298 56.287 -2.065 0.000 0.938 232 K CB -0.239 31.450 32.500 -1.352 0.000 0.718 232 K HN 0.274 nan 8.250 nan 0.000 0.442 233 A N 1.935 123.812 122.820 -1.572 0.000 1.940 233 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 233 A C 2.012 179.219 177.584 -0.627 0.000 1.176 233 A CA 1.436 52.779 52.037 -1.157 0.000 0.631 233 A CB -0.274 18.374 19.000 -0.586 0.000 0.814 233 A HN 0.071 nan 8.150 nan 0.000 0.446 234 K N -0.913 119.126 120.400 -0.602 0.000 2.097 234 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 234 K C 1.820 178.374 176.600 -0.078 0.000 1.049 234 K CA 1.292 57.412 56.287 -0.277 0.000 0.933 234 K CB -0.295 32.060 32.500 -0.241 0.000 0.717 234 K HN 0.771 nan 8.250 nan 0.000 0.442 235 W N 0.189 121.253 121.300 -0.394 0.000 2.379 235 W HA -0.151 4.509 4.660 -0.000 0.000 0.307 235 W C 1.909 178.461 176.519 0.055 0.000 1.200 235 W CA 0.057 57.196 57.345 -0.342 0.000 1.297 235 W CB -1.534 27.408 29.460 -0.863 0.000 1.140 235 W HN 0.170 nan 8.180 nan 0.000 0.507 236 W N 0.796 122.187 121.300 0.152 0.000 2.342 236 W HA -0.150 4.510 4.660 -0.000 0.000 0.297 236 W C 2.166 178.745 176.519 0.099 0.000 1.213 236 W CA 0.786 58.199 57.345 0.114 0.000 1.251 236 W CB -1.743 27.739 29.460 0.038 0.000 1.136 236 W HN 0.176 nan 8.180 nan 0.000 0.526 237 Q N -0.830 119.137 119.800 0.277 0.000 2.291 237 Q HA -0.116 4.224 4.340 -0.000 0.000 0.205 237 Q C 1.865 177.955 176.000 0.150 0.000 0.970 237 Q CA 0.726 56.631 55.803 0.170 0.000 0.876 237 Q CB -0.168 28.625 28.738 0.092 0.000 0.935 237 Q HN 0.128 nan 8.270 nan 0.000 0.455 238 L N -0.390 120.958 121.223 0.207 0.000 2.609 238 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 238 L C 0.937 177.898 176.870 0.151 0.000 1.087 238 L CA 0.723 55.650 54.840 0.145 0.000 0.874 238 L CB -0.014 42.150 42.059 0.175 0.000 1.114 238 L HN 0.104 nan 8.230 nan 0.000 0.488 239 T N -2.773 111.980 114.554 0.332 0.000 2.743 239 T HA 0.291 4.641 4.350 -0.000 0.000 0.293 239 T C -1.621 173.188 174.700 0.180 0.000 0.945 239 T CA -1.604 60.688 62.100 0.321 0.000 1.030 239 T CB 1.770 70.892 68.868 0.423 0.000 0.912 239 T HN -0.143 nan 8.240 nan 0.000 0.483 240 P HA -0.102 nan 4.420 nan 0.000 0.217 240 P C 1.240 178.582 177.300 0.071 0.000 1.148 240 P CA 0.515 63.657 63.100 0.071 0.000 0.834 240 P CB 0.068 31.797 31.700 0.047 0.000 0.783 241 L N -2.212 119.063 121.223 0.087 0.000 2.478 241 L HA 0.233 4.573 4.340 -0.000 0.000 0.223 241 L C 1.478 178.381 176.870 0.055 0.000 1.140 241 L CA 1.297 56.174 54.840 0.061 0.000 0.842 241 L CB -1.528 40.566 42.059 0.058 0.000 0.953 241 L HN 0.118 nan 8.230 nan 0.000 0.452 242 G N 0.762 109.622 108.800 0.100 0.000 2.246 242 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.273 242 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.273 242 G C 0.315 175.209 174.900 -0.010 0.000 1.055 242 G CA 0.641 45.795 45.100 0.090 0.000 0.851 242 G HN 0.609 nan 8.290 nan 0.000 0.500 243 R N -2.271 118.250 120.500 0.036 0.000 2.774 243 R HA 0.581 4.921 4.340 -0.000 0.000 0.279 243 R C -0.712 175.674 176.300 0.144 0.000 1.022 243 R CA -1.065 54.949 56.100 -0.143 0.000 0.855 243 R CB 0.722 30.905 30.300 -0.193 0.000 1.279 243 R HN 0.158 nan 8.270 nan 0.000 0.485 244 E N 0.055 120.358 120.200 0.171 0.000 2.371 244 E HA 0.356 4.706 4.350 -0.000 0.000 0.257 244 E C 0.008 176.691 176.600 0.137 0.000 1.134 244 E CA -0.316 56.252 56.400 0.279 0.000 0.919 244 E CB 0.905 30.823 29.700 0.363 0.000 1.025 244 E HN 0.603 nan 8.360 nan 0.000 0.438 245 G N 0.742 109.617 108.800 0.124 0.000 2.400 245 G HA2 0.442 4.402 3.960 -0.000 0.000 0.301 245 G HA3 0.442 4.402 3.960 -0.000 0.000 0.301 245 G C -0.526 174.406 174.900 0.053 0.000 1.154 245 G CA -0.626 44.514 45.100 0.067 0.000 0.852 245 G HN 0.258 nan 8.290 nan 0.000 0.511 246 L N 0.685 121.926 121.223 0.030 0.000 2.399 246 L HA 0.201 4.541 4.340 -0.000 0.000 0.266 246 L C 2.053 178.928 176.870 0.010 0.000 1.114 246 L CA -0.596 54.255 54.840 0.019 0.000 0.804 246 L CB 1.485 43.548 42.059 0.008 0.000 1.146 246 L HN 0.649 nan 8.230 nan 0.000 0.451 247 T N 0.030 114.584 114.554 -0.000 0.000 2.778 247 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 247 T C 1.508 176.186 174.700 -0.036 0.000 1.050 247 T CA 1.599 63.685 62.100 -0.023 0.000 1.137 247 T CB -0.001 68.848 68.868 -0.032 0.000 0.860 247 T HN 0.516 nan 8.240 nan 0.000 0.468 248 Q N 0.513 120.298 119.800 -0.026 0.000 2.515 248 Q HA 0.060 4.400 4.340 -0.000 0.000 0.212 248 Q C 1.598 177.590 176.000 -0.014 0.000 0.970 248 Q CA 1.020 56.804 55.803 -0.031 0.000 0.941 248 Q CB -0.003 28.721 28.738 -0.024 0.000 0.998 248 Q HN 0.625 nan 8.270 nan 0.000 0.518 249 E N -1.333 118.867 120.200 0.001 0.000 2.473 249 E HA 0.100 4.450 4.350 -0.000 0.000 0.204 249 E C 1.134 177.756 176.600 0.038 0.000 0.994 249 E CA -0.019 56.388 56.400 0.013 0.000 0.945 249 E CB 0.418 30.125 29.700 0.012 0.000 0.990 249 E HN 0.335 nan 8.360 nan 0.000 0.493 250 L N 0.258 121.515 121.223 0.056 0.000 2.249 250 L HA -0.010 4.330 4.340 -0.000 0.000 0.207 250 L C 2.314 179.322 176.870 0.229 0.000 1.090 250 L CA 0.267 55.193 54.840 0.144 0.000 0.802 250 L CB -0.074 42.081 42.059 0.161 0.000 0.947 250 L HN 0.011 nan 8.230 nan 0.000 0.453 251 V N 0.676 120.651 119.914 0.102 0.000 2.392 251 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 251 V C 2.518 178.703 176.094 0.151 0.000 1.059 251 V CA 2.164 64.505 62.300 0.067 0.000 1.051 251 V CB -0.764 31.021 31.823 -0.063 0.000 0.658 251 V HN 0.569 nan 8.190 nan 0.000 0.455 252 G N -0.725 108.143 108.800 0.113 0.000 2.422 252 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.218 252 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.218 252 G C 1.565 176.587 174.900 0.202 0.000 1.140 252 G CA 0.787 45.958 45.100 0.119 0.000 0.775 252 G HN 0.591 nan 8.290 nan 0.000 0.545 253 G N -0.071 108.837 108.800 0.180 0.000 2.408 253 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 253 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 253 G C 1.555 176.550 174.900 0.159 0.000 1.150 253 G CA 0.719 45.910 45.100 0.152 0.000 0.776 253 G HN 0.431 nan 8.290 nan 0.000 0.542 254 Y N 0.090 120.483 120.300 0.154 0.000 2.242 254 Y HA 0.110 4.660 4.550 0.000 0.000 0.291 254 Y C 2.656 178.774 175.900 0.364 0.000 1.137 254 Y CA 0.630 58.854 58.100 0.207 0.000 1.181 254 Y CB -0.257 38.236 38.460 0.056 0.000 0.989 254 Y HN 0.076 nan 8.280 nan 0.000 0.527 255 L N -1.109 120.414 121.223 0.500 0.000 2.046 255 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 255 L C 2.378 179.456 176.870 0.347 0.000 1.077 255 L CA 1.543 56.640 54.840 0.428 0.000 0.747 255 L CB -0.471 41.810 42.059 0.370 0.000 0.896 255 L HN 0.329 nan 8.230 nan 0.000 0.432 256 Y N 0.663 121.125 120.300 0.270 0.000 2.128 256 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 256 Y C 2.266 178.187 175.900 0.036 0.000 1.154 256 Y CA 1.857 60.079 58.100 0.203 0.000 1.149 256 Y CB -0.427 38.154 38.460 0.202 0.000 0.976 256 Y HN 0.069 nan 8.280 nan 0.000 0.505 257 L N -0.365 120.750 121.223 -0.180 0.000 2.109 257 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 257 L C 2.785 179.529 176.870 -0.210 0.000 1.086 257 L CA 1.002 55.663 54.840 -0.299 0.000 0.760 257 L CB -1.002 40.980 42.059 -0.129 0.000 0.910 257 L HN 0.320 nan 8.230 nan 0.000 0.437 258 A N -0.176 122.584 122.820 -0.100 0.000 1.930 258 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 258 A C 1.663 179.117 177.584 -0.215 0.000 1.175 258 A CA 1.428 53.366 52.037 -0.165 0.000 0.627 258 A CB -0.410 18.386 19.000 -0.340 0.000 0.815 258 A HN 0.505 nan 8.150 nan 0.000 0.443 259 S N -1.499 114.074 115.700 -0.212 0.000 2.745 259 S HA 0.324 4.794 4.470 -0.000 0.000 0.292 259 S C 0.428 174.869 174.600 -0.264 0.000 1.127 259 S CA -0.356 57.716 58.200 -0.214 0.000 1.007 259 S CB 0.395 63.498 63.200 -0.161 0.000 1.165 259 S HN 0.195 nan 8.310 nan 0.000 0.544 260 N N 0.482 119.039 118.700 -0.239 0.000 2.571 260 N HA 0.147 4.887 4.740 -0.000 0.000 0.189 260 N C 1.468 176.795 175.510 -0.305 0.000 1.154 260 N CA 0.749 53.663 53.050 -0.226 0.000 0.907 260 N CB -0.735 37.657 38.487 -0.158 0.000 0.977 260 N HN 0.701 nan 8.380 nan 0.000 0.449 261 A N 0.023 122.545 122.820 -0.496 0.000 2.019 261 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 261 A C 1.608 179.011 177.584 -0.301 0.000 1.164 261 A CA 1.509 53.193 52.037 -0.587 0.000 0.644 261 A CB -0.147 18.217 19.000 -1.061 0.000 0.805 261 A HN 0.321 nan 8.150 nan 0.000 0.449 262 S N -1.575 113.876 115.700 -0.416 0.000 2.809 262 S HA 0.117 4.587 4.470 -0.000 0.000 0.248 262 S C 0.954 175.426 174.600 -0.214 0.000 1.071 262 S CA 0.515 58.462 58.200 -0.422 0.000 1.059 262 S CB -0.694 61.915 63.200 -0.985 0.000 0.923 262 S HN 0.583 nan 8.310 nan 0.000 0.516 263 T N -1.664 112.818 114.554 -0.120 0.000 3.025 263 T HA 0.008 4.358 4.350 -0.000 0.000 0.270 263 T C 0.715 175.452 174.700 0.062 0.000 1.126 263 T CA 0.675 62.743 62.100 -0.053 0.000 1.105 263 T CB -0.693 68.152 68.868 -0.038 0.000 0.884 263 T HN 0.539 nan 8.240 nan 0.000 0.522 264 F N 2.120 122.015 119.950 -0.092 0.000 2.654 264 F HA 0.350 4.877 4.527 -0.000 0.000 0.303 264 F C 0.536 176.304 175.800 -0.053 0.000 1.099 264 F CA -0.732 57.232 58.000 -0.060 0.000 1.270 264 F CB 0.772 39.750 39.000 -0.036 0.000 1.024 264 F HN 0.162 nan 8.300 nan 0.000 0.548 265 T N -0.325 114.145 114.554 -0.141 0.000 2.842 265 T HA 0.466 4.816 4.350 -0.000 0.000 0.308 265 T C -0.511 174.074 174.700 -0.192 0.000 1.041 265 T CA -0.233 61.754 62.100 -0.189 0.000 0.964 265 T CB 1.275 70.102 68.868 -0.068 0.000 0.972 265 T HN 0.076 nan 8.240 nan 0.000 0.460 266 T N 2.162 116.584 114.554 -0.220 0.000 2.883 266 T HA 0.624 4.974 4.350 -0.000 0.000 0.301 266 T C 1.006 175.604 174.700 -0.171 0.000 1.158 266 T CA 0.663 62.657 62.100 -0.177 0.000 1.007 266 T CB 0.917 69.683 68.868 -0.169 0.000 1.186 266 T HN 1.705 nan 8.240 nan 0.000 0.499 267 G N 1.902 110.612 108.800 -0.151 0.000 2.155 267 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.257 267 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.257 267 G C 0.254 175.084 174.900 -0.118 0.000 0.983 267 G CA 0.836 45.850 45.100 -0.144 0.000 0.676 267 G HN 1.479 nan 8.290 nan 0.000 0.528 268 S N -1.058 114.580 115.700 -0.104 0.000 2.722 268 S HA 0.689 5.159 4.470 -0.000 0.000 0.292 268 S C -0.764 173.798 174.600 -0.064 0.000 1.135 268 S CA -0.038 58.117 58.200 -0.075 0.000 1.003 268 S CB 2.674 65.841 63.200 -0.054 0.000 1.067 268 S HN 0.292 nan 8.310 nan 0.000 0.546 269 D N 0.554 120.925 120.400 -0.048 0.000 2.505 269 D HA 0.341 4.981 4.640 -0.000 0.000 0.250 269 D C -1.183 175.096 176.300 -0.034 0.000 1.164 269 D CA -0.502 53.470 54.000 -0.048 0.000 0.870 269 D CB 1.703 42.476 40.800 -0.045 0.000 1.160 269 D HN 0.514 nan 8.370 nan 0.000 0.549 270 V N 4.998 124.890 119.914 -0.037 0.000 2.364 270 V HA 0.489 4.609 4.120 -0.000 0.000 0.272 270 V C -0.863 175.204 176.094 -0.046 0.000 1.036 270 V CA -0.316 61.967 62.300 -0.027 0.000 0.880 270 V CB 1.133 32.958 31.823 0.003 0.000 0.991 270 V HN 0.315 nan 8.190 nan 0.000 0.460 271 V N 8.527 128.419 119.914 -0.036 0.000 2.406 271 V HA 0.438 4.558 4.120 -0.000 0.000 0.272 271 V C 0.288 176.365 176.094 -0.028 0.000 1.043 271 V CA -0.189 62.090 62.300 -0.035 0.000 0.915 271 V CB 1.217 33.026 31.823 -0.022 0.000 0.988 271 V HN 0.793 nan 8.190 nan 0.000 0.466 272 I N 5.592 126.143 120.570 -0.032 0.000 2.503 272 I HA 0.372 4.542 4.170 -0.000 0.000 0.277 272 I C -0.089 176.016 176.117 -0.020 0.000 1.078 272 I CA -0.081 61.209 61.300 -0.016 0.000 1.184 272 I CB 0.972 38.970 38.000 -0.003 0.000 1.353 272 I HN 0.761 nan 8.210 nan 0.000 0.490 273 D N 2.895 123.293 120.400 -0.003 0.000 2.530 273 D HA 0.089 4.729 4.640 -0.000 0.000 0.253 273 D C 1.078 177.425 176.300 0.078 0.000 1.338 273 D CA 0.148 54.150 54.000 0.003 0.000 0.806 273 D CB 0.550 41.336 40.800 -0.023 0.000 1.160 273 D HN 0.516 nan 8.370 nan 0.000 0.514 274 G N 0.454 109.295 108.800 0.068 0.000 2.203 274 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.263 274 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.263 274 G C 1.252 176.214 174.900 0.104 0.000 1.012 274 G CA 0.794 45.946 45.100 0.086 0.000 0.749 274 G HN 1.473 nan 8.290 nan 0.000 0.512 275 G N -1.972 106.885 108.800 0.094 0.000 2.175 275 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.244 275 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.244 275 G C 0.924 175.888 174.900 0.107 0.000 0.982 275 G CA 1.277 46.425 45.100 0.080 0.000 0.641 275 G HN 1.543 nan 8.290 nan 0.000 0.527 276 Y N 2.014 122.338 120.300 0.040 0.000 2.102 276 Y HA -0.089 4.461 4.550 0.000 0.000 0.280 276 Y C 2.219 178.137 175.900 0.030 0.000 1.178 276 Y CA 2.651 60.785 58.100 0.056 0.000 1.146 276 Y CB -0.244 38.247 38.460 0.052 0.000 0.968 276 Y HN 0.361 nan 8.280 nan 0.000 0.504 277 T N 0.000 114.658 114.554 0.173 0.000 3.816 277 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 277 T CA 0.000 62.144 62.100 0.074 0.000 1.349 277 T CB 0.000 68.915 68.868 0.079 0.000 0.612 277 T HN 0.000 nan 8.240 nan 0.000 0.658