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 2wqt_1_S DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.894 176.870 0.040 0.000 1.165 0 L CA 0.000 54.864 54.840 0.039 0.000 0.813 0 L CB 0.000 42.077 42.059 0.030 0.000 0.961 1 M N 0.606 120.228 119.600 0.038 0.000 2.299 1 M HA 0.086 4.566 4.480 -0.000 0.000 0.264 1 M C 2.145 178.477 176.300 0.054 0.000 1.095 1 M CA 2.275 57.599 55.300 0.039 0.000 1.165 1 M CB -0.835 31.783 32.600 0.030 0.000 1.349 1 M HN 0.294 nan 8.290 nan 0.000 0.446 2 T N -2.956 111.627 114.554 0.049 0.000 3.107 2 T HA 0.066 4.416 4.350 -0.000 0.000 0.249 2 T C 1.645 176.377 174.700 0.054 0.000 1.096 2 T CA 0.385 62.515 62.100 0.049 0.000 1.012 2 T CB -0.058 68.830 68.868 0.034 0.000 0.977 2 T HN 0.300 nan 8.240 nan 0.000 0.527 3 K N 0.991 121.431 120.400 0.067 0.000 2.103 3 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 3 K C 2.257 178.907 176.600 0.082 0.000 1.048 3 K CA 1.596 57.924 56.287 0.068 0.000 0.930 3 K CB -0.313 32.230 32.500 0.071 0.000 0.716 3 K HN 0.512 nan 8.250 nan 0.000 0.444 4 H N 0.075 119.154 119.070 0.015 0.000 2.357 4 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 4 H C 1.509 176.840 175.328 0.006 0.000 1.082 4 H CA 2.475 58.529 56.048 0.010 0.000 1.342 4 H CB -0.345 29.422 29.762 0.008 0.000 1.389 4 H HN 0.229 nan 8.280 nan 0.000 0.511 5 T N 1.018 115.535 114.554 -0.061 0.000 2.720 5 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 5 T C 1.965 176.599 174.700 -0.110 0.000 1.037 5 T CA 1.244 63.279 62.100 -0.109 0.000 1.144 5 T CB -0.293 68.564 68.868 -0.017 0.000 0.864 5 T HN 0.103 nan 8.240 nan 0.000 0.444 6 L N 1.340 122.529 121.223 -0.057 0.000 2.017 6 L HA -0.032 4.308 4.340 -0.000 0.000 0.208 6 L C 2.641 179.473 176.870 -0.063 0.000 1.073 6 L CA 1.552 56.367 54.840 -0.041 0.000 0.745 6 L CB -1.014 41.046 42.059 0.001 0.000 0.894 6 L HN 0.209 nan 8.230 nan 0.000 0.432 7 E N -0.494 119.659 120.200 -0.077 0.000 2.085 7 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 7 E C 2.130 178.650 176.600 -0.133 0.000 0.994 7 E CA 1.164 57.513 56.400 -0.085 0.000 0.801 7 E CB -0.168 29.493 29.700 -0.065 0.000 0.743 7 E HN 0.628 nan 8.360 nan 0.000 0.453 8 Q N 0.230 119.905 119.800 -0.208 0.000 2.050 8 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 8 Q C 2.534 178.459 176.000 -0.126 0.000 0.980 8 Q CA 1.035 56.725 55.803 -0.189 0.000 0.840 8 Q CB -0.139 28.455 28.738 -0.240 0.000 0.898 8 Q HN 0.273 nan 8.270 nan 0.000 0.424 9 L N 0.040 121.196 121.223 -0.111 0.000 2.056 9 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 9 L C 2.550 179.364 176.870 -0.093 0.000 1.078 9 L CA 0.817 55.602 54.840 -0.091 0.000 0.749 9 L CB -0.671 41.341 42.059 -0.079 0.000 0.901 9 L HN 0.213 nan 8.230 nan 0.000 0.433 10 A N 0.353 123.119 122.820 -0.090 0.000 1.883 10 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 10 A C 2.541 180.053 177.584 -0.120 0.000 1.186 10 A CA 2.020 54.001 52.037 -0.093 0.000 0.624 10 A CB -0.748 18.208 19.000 -0.074 0.000 0.822 10 A HN 0.415 nan 8.150 nan 0.000 0.444 11 A N -0.222 122.524 122.820 -0.123 0.000 1.930 11 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 11 A C 1.766 179.282 177.584 -0.112 0.000 1.175 11 A CA 1.825 53.782 52.037 -0.133 0.000 0.627 11 A CB -0.573 18.360 19.000 -0.112 0.000 0.815 11 A HN 0.474 nan 8.150 nan 0.000 0.443 12 D N -0.174 120.167 120.400 -0.098 0.000 2.123 12 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 12 D C 1.744 177.989 176.300 -0.092 0.000 0.992 12 D CA 0.931 54.880 54.000 -0.086 0.000 0.833 12 D CB -0.308 40.444 40.800 -0.080 0.000 0.954 12 D HN 0.247 nan 8.370 nan 0.000 0.455 13 L N 0.900 122.063 121.223 -0.100 0.000 2.083 13 L HA -0.073 4.267 4.340 -0.000 0.000 0.209 13 L C 2.356 179.164 176.870 -0.103 0.000 1.083 13 L CA 1.347 56.125 54.840 -0.103 0.000 0.752 13 L CB -0.592 41.404 42.059 -0.105 0.000 0.899 13 L HN -0.021 nan 8.230 nan 0.000 0.433 14 R N -1.115 119.314 120.500 -0.117 0.000 2.075 14 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 14 R C 2.326 178.567 176.300 -0.099 0.000 1.126 14 R CA 1.192 57.216 56.100 -0.126 0.000 0.963 14 R CB -0.247 29.936 30.300 -0.195 0.000 0.858 14 R HN 0.271 nan 8.270 nan 0.000 0.435 15 R N 0.644 121.089 120.500 -0.092 0.000 2.092 15 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 15 R C 2.181 178.443 176.300 -0.064 0.000 1.119 15 R CA 1.345 57.403 56.100 -0.070 0.000 0.970 15 R CB -0.203 30.059 30.300 -0.064 0.000 0.864 15 R HN 0.191 nan 8.270 nan 0.000 0.440 16 A N 0.816 123.592 122.820 -0.073 0.000 1.892 16 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 16 A C 2.354 179.896 177.584 -0.070 0.000 1.188 16 A CA 1.977 53.970 52.037 -0.073 0.000 0.631 16 A CB -0.912 18.035 19.000 -0.089 0.000 0.822 16 A HN 0.548 nan 8.150 nan 0.000 0.447 17 A N -0.495 122.282 122.820 -0.071 0.000 1.873 17 A HA -0.152 4.168 4.320 -0.000 0.000 0.215 17 A C 1.910 179.465 177.584 -0.049 0.000 1.186 17 A CA 1.636 53.636 52.037 -0.062 0.000 0.616 17 A CB -0.597 18.367 19.000 -0.060 0.000 0.823 17 A HN 0.623 nan 8.150 nan 0.000 0.442 18 E N -0.541 119.630 120.200 -0.048 0.000 2.118 18 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 18 E C 2.077 178.659 176.600 -0.030 0.000 0.992 18 E CA 1.502 57.880 56.400 -0.037 0.000 0.804 18 E CB -0.117 29.561 29.700 -0.037 0.000 0.741 18 E HN 0.724 nan 8.360 nan 0.000 0.458 19 Q N -1.125 118.655 119.800 -0.034 0.000 2.384 19 Q HA 0.092 4.432 4.340 -0.000 0.000 0.207 19 Q C 0.825 176.808 176.000 -0.027 0.000 0.904 19 Q CA 0.361 56.147 55.803 -0.028 0.000 0.933 19 Q CB 1.059 29.779 28.738 -0.030 0.000 1.077 19 Q HN 0.358 nan 8.270 nan 0.000 0.522 20 G N 2.109 110.888 108.800 -0.036 0.000 2.249 20 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.273 20 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.273 20 G C -0.435 174.442 174.900 -0.038 0.000 1.036 20 G CA 0.454 45.530 45.100 -0.039 0.000 0.824 20 G HN 0.323 nan 8.290 nan 0.000 0.504 21 E N -0.124 120.050 120.200 -0.043 0.000 2.216 21 E HA 0.606 4.956 4.350 -0.000 0.000 0.260 21 E C 0.465 177.031 176.600 -0.057 0.000 0.880 21 E CA -0.228 56.148 56.400 -0.041 0.000 0.765 21 E CB 1.489 31.170 29.700 -0.032 0.000 1.174 21 E HN 0.613 nan 8.360 nan 0.000 0.417 22 A N 3.784 126.567 122.820 -0.062 0.000 2.407 22 A HA 0.495 4.815 4.320 -0.000 0.000 0.248 22 A C 0.231 177.771 177.584 -0.073 0.000 1.082 22 A CA -0.276 51.711 52.037 -0.084 0.000 0.785 22 A CB 0.021 18.963 19.000 -0.096 0.000 1.020 22 A HN 0.689 nan 8.150 nan 0.000 0.489 23 I N -1.120 119.399 120.570 -0.085 0.000 2.947 23 I HA 0.809 4.979 4.170 -0.000 0.000 0.314 23 I C 0.458 176.532 176.117 -0.071 0.000 1.028 23 I CA -1.157 60.100 61.300 -0.072 0.000 1.077 23 I CB 1.714 39.670 38.000 -0.073 0.000 1.274 23 I HN 0.656 nan 8.210 nan 0.000 0.485 24 A N 2.495 125.281 122.820 -0.056 0.000 2.425 24 A HA 0.523 4.843 4.320 -0.000 0.000 0.242 24 A C -2.315 175.234 177.584 -0.058 0.000 1.077 24 A CA -1.084 50.924 52.037 -0.049 0.000 0.781 24 A CB -0.975 18.004 19.000 -0.036 0.000 1.020 24 A HN 0.637 nan 8.150 nan 0.000 0.494 25 P HA 0.034 nan 4.420 nan 0.000 0.265 25 P C 0.284 177.553 177.300 -0.053 0.000 1.187 25 P CA -0.115 62.951 63.100 -0.058 0.000 0.766 25 P CB 0.273 31.948 31.700 -0.040 0.000 0.820 26 L N 2.808 123.993 121.223 -0.063 0.000 2.558 26 L HA 0.059 4.399 4.340 -0.000 0.000 0.225 26 L C 2.363 179.208 176.870 -0.041 0.000 1.128 26 L CA 1.016 55.822 54.840 -0.057 0.000 0.868 26 L CB -1.245 40.769 42.059 -0.075 0.000 1.006 26 L HN 0.422 nan 8.230 nan 0.000 0.454 27 R N 0.144 120.624 120.500 -0.033 0.000 2.096 27 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 27 R C 1.235 177.532 176.300 -0.006 0.000 1.139 27 R CA 2.168 58.259 56.100 -0.016 0.000 0.952 27 R CB -0.967 29.330 30.300 -0.004 0.000 0.854 27 R HN 0.309 nan 8.270 nan 0.000 0.436 28 D N 0.962 121.357 120.400 -0.008 0.000 2.224 28 D HA -0.078 4.562 4.640 -0.000 0.000 0.205 28 D C 1.772 178.070 176.300 -0.004 0.000 0.965 28 D CA 0.765 54.763 54.000 -0.003 0.000 0.852 28 D CB -0.046 40.751 40.800 -0.004 0.000 0.947 28 D HN 0.173 nan 8.370 nan 0.000 0.494 29 L N 0.322 121.538 121.223 -0.011 0.000 2.240 29 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 29 L C 2.074 178.940 176.870 -0.007 0.000 1.106 29 L CA 0.857 55.690 54.840 -0.011 0.000 0.793 29 L CB -0.266 41.781 42.059 -0.021 0.000 0.927 29 L HN 0.252 nan 8.230 nan 0.000 0.446 30 I N -4.577 115.988 120.570 -0.007 0.000 4.187 30 I HA 0.529 4.699 4.170 -0.000 0.000 0.326 30 I C 0.650 176.775 176.117 0.012 0.000 1.302 30 I CA 0.185 61.485 61.300 0.000 0.000 1.196 30 I CB 0.130 38.125 38.000 -0.009 0.000 1.095 30 I HN 0.100 nan 8.210 nan 0.000 0.411 31 G N 2.493 111.301 108.800 0.013 0.000 3.225 31 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 31 G C 0.009 174.927 174.900 0.032 0.000 1.105 31 G CA -0.107 45.006 45.100 0.021 0.000 0.831 31 G HN 0.344 nan 8.290 nan 0.000 0.578 32 I N 0.483 121.072 120.570 0.031 0.000 2.300 32 I HA -0.160 4.010 4.170 -0.000 0.000 0.252 32 I C 1.506 177.664 176.117 0.068 0.000 1.119 32 I CA 2.300 63.627 61.300 0.043 0.000 1.384 32 I CB 0.160 38.180 38.000 0.033 0.000 1.062 32 I HN 0.615 nan 8.210 nan 0.000 0.426 33 D N -0.531 119.903 120.400 0.057 0.000 2.980 33 D HA 0.066 4.706 4.640 -0.000 0.000 0.333 33 D C -0.174 176.175 176.300 0.082 0.000 1.356 33 D CA -0.283 53.759 54.000 0.070 0.000 0.847 33 D CB -0.835 39.979 40.800 0.025 0.000 1.122 33 D HN 0.096 nan 8.370 nan 0.000 0.475 34 N N 0.999 119.753 118.700 0.089 0.000 3.083 34 N HA 0.272 5.012 4.740 -0.000 0.000 0.260 34 N C 1.045 176.633 175.510 0.131 0.000 1.163 34 N CA -0.166 52.938 53.050 0.090 0.000 1.060 34 N CB 0.810 39.333 38.487 0.059 0.000 1.345 34 N HN 0.220 nan 8.380 nan 0.000 0.515 35 A N 1.943 124.884 122.820 0.203 0.000 1.908 35 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 35 A C 1.950 179.704 177.584 0.284 0.000 1.181 35 A CA 1.544 53.775 52.037 0.324 0.000 0.627 35 A CB -0.493 18.776 19.000 0.448 0.000 0.818 35 A HN 0.713 nan 8.150 nan 0.000 0.445 36 E N -0.162 120.169 120.200 0.218 0.000 2.097 36 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 36 E C 2.061 178.746 176.600 0.142 0.000 1.000 36 E CA 1.323 57.832 56.400 0.182 0.000 0.804 36 E CB -0.274 29.493 29.700 0.112 0.000 0.740 36 E HN 0.557 nan 8.360 nan 0.000 0.454 37 A N 0.946 123.822 122.820 0.094 0.000 1.897 37 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 37 A C 2.397 179.993 177.584 0.020 0.000 1.181 37 A CA 1.551 53.620 52.037 0.053 0.000 0.620 37 A CB -0.737 18.284 19.000 0.034 0.000 0.821 37 A HN 0.419 nan 8.150 nan 0.000 0.443 38 A N -1.223 121.582 122.820 -0.025 0.000 1.883 38 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 38 A C 2.100 179.565 177.584 -0.198 0.000 1.186 38 A CA 1.614 53.556 52.037 -0.159 0.000 0.624 38 A CB -0.903 17.926 19.000 -0.285 0.000 0.822 38 A HN 0.616 nan 8.150 nan 0.000 0.444 39 Y N -0.265 119.996 120.300 -0.066 0.000 2.274 39 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 39 Y C 2.876 178.779 175.900 0.005 0.000 1.145 39 Y CA 0.854 58.910 58.100 -0.075 0.000 1.203 39 Y CB -0.186 38.243 38.460 -0.050 0.000 0.984 39 Y HN 0.367 nan 8.280 nan 0.000 0.533 40 A N 0.197 123.114 122.820 0.161 0.000 1.902 40 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 40 A C 2.144 179.806 177.584 0.129 0.000 1.181 40 A CA 1.603 53.726 52.037 0.142 0.000 0.623 40 A CB -0.943 18.114 19.000 0.095 0.000 0.818 40 A HN 0.489 nan 8.150 nan 0.000 0.443 41 I N -0.675 119.926 120.570 0.051 0.000 2.179 41 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 41 I C 2.808 178.937 176.117 0.022 0.000 1.088 41 I CA 1.806 63.112 61.300 0.011 0.000 1.357 41 I CB -0.394 37.580 38.000 -0.045 0.000 1.051 41 I HN 0.518 nan 8.210 nan 0.000 0.409 42 Q N 0.396 120.203 119.800 0.011 0.000 2.061 42 Q HA -0.327 4.013 4.340 -0.000 0.000 0.204 42 Q C 2.270 178.347 176.000 0.128 0.000 0.984 42 Q CA 2.214 58.036 55.803 0.032 0.000 0.846 42 Q CB -0.181 28.546 28.738 -0.019 0.000 0.902 42 Q HN 0.554 nan 8.270 nan 0.000 0.421 43 H N 0.309 119.433 119.070 0.089 0.000 2.321 43 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 43 H C 1.931 177.321 175.328 0.102 0.000 1.087 43 H CA 2.117 58.235 56.048 0.117 0.000 1.319 43 H CB -0.142 29.693 29.762 0.121 0.000 1.379 43 H HN 0.262 nan 8.280 nan 0.000 0.501 44 I N 0.742 121.366 120.570 0.089 0.000 2.113 44 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 44 I C 1.806 177.932 176.117 0.014 0.000 1.064 44 I CA 1.483 62.801 61.300 0.031 0.000 1.320 44 I CB -1.054 36.971 38.000 0.041 0.000 1.028 44 I HN 0.412 nan 8.210 nan 0.000 0.406 45 N N 0.634 119.348 118.700 0.022 0.000 2.244 45 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 45 N C 2.005 177.579 175.510 0.107 0.000 1.016 45 N CA 0.787 53.858 53.050 0.034 0.000 0.866 45 N CB -0.371 38.117 38.487 0.002 0.000 0.980 45 N HN 0.178 nan 8.380 nan 0.000 0.430 46 V N 0.996 120.984 119.914 0.123 0.000 2.307 46 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 46 V C 2.397 178.571 176.094 0.132 0.000 1.045 46 V CA 1.446 63.889 62.300 0.239 0.000 1.024 46 V CB -0.455 31.478 31.823 0.183 0.000 0.651 46 V HN 0.192 nan 8.190 nan 0.000 0.449 47 Q N -0.401 119.372 119.800 -0.044 0.000 2.124 47 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 47 Q C 2.101 178.111 176.000 0.016 0.000 0.977 47 Q CA 2.200 57.959 55.803 -0.073 0.000 0.850 47 Q CB -0.562 28.056 28.738 -0.200 0.000 0.901 47 Q HN 0.863 nan 8.270 nan 0.000 0.429 48 H N -0.308 118.736 119.070 -0.043 0.000 2.321 48 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 48 H C 1.157 176.456 175.328 -0.049 0.000 1.087 48 H CA 2.031 58.056 56.048 -0.038 0.000 1.319 48 H CB 0.110 29.849 29.762 -0.039 0.000 1.379 48 H HN 0.239 nan 8.280 nan 0.000 0.501 49 D N -0.359 120.085 120.400 0.073 0.000 2.144 49 D HA -0.124 4.516 4.640 -0.000 0.000 0.200 49 D C 2.387 178.633 176.300 -0.090 0.000 0.978 49 D CA 1.040 54.992 54.000 -0.080 0.000 0.833 49 D CB -0.292 40.339 40.800 -0.283 0.000 0.961 49 D HN 0.271 nan 8.370 nan 0.000 0.470 50 V N 1.218 121.144 119.914 0.020 0.000 2.407 50 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 50 V C 2.425 178.507 176.094 -0.020 0.000 1.055 50 V CA 1.674 64.005 62.300 0.051 0.000 1.049 50 V CB -0.707 31.174 31.823 0.096 0.000 0.662 50 V HN 0.198 nan 8.190 nan 0.000 0.455 51 A N -0.645 122.134 122.820 -0.068 0.000 2.070 51 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 51 A C 1.964 179.477 177.584 -0.120 0.000 1.159 51 A CA 1.351 53.329 52.037 -0.099 0.000 0.656 51 A CB -0.341 18.574 19.000 -0.143 0.000 0.800 51 A HN 0.695 nan 8.150 nan 0.000 0.453 52 Q N -1.487 118.229 119.800 -0.140 0.000 2.246 52 Q HA 0.334 4.674 4.340 -0.000 0.000 0.202 52 Q C 0.935 176.887 176.000 -0.079 0.000 0.883 52 Q CA 0.255 55.986 55.803 -0.120 0.000 0.952 52 Q CB 0.295 28.948 28.738 -0.141 0.000 1.078 52 Q HN 0.794 nan 8.270 nan 0.000 0.493 53 G N 1.901 110.668 108.800 -0.055 0.000 2.157 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 53 G C 0.115 175.007 174.900 -0.013 0.000 0.979 53 G CA -0.211 44.873 45.100 -0.026 0.000 0.650 53 G HN 0.288 nan 8.290 nan 0.000 0.529 54 R N 0.436 120.913 120.500 -0.039 0.000 2.537 54 R HA 0.407 4.747 4.340 -0.000 0.000 0.280 54 R C 0.646 177.049 176.300 0.171 0.000 1.058 54 R CA -0.292 55.787 56.100 -0.034 0.000 1.057 54 R CB 0.293 30.395 30.300 -0.331 0.000 0.973 54 R HN 0.332 nan 8.270 nan 0.000 0.438 55 R N 3.695 124.342 120.500 0.244 0.000 2.229 55 R HA 0.201 4.540 4.340 -0.000 0.000 0.332 55 R C -0.951 175.526 176.300 0.294 0.000 0.989 55 R CA -0.574 55.664 56.100 0.231 0.000 0.842 55 R CB 1.104 31.477 30.300 0.122 0.000 1.119 55 R HN 0.345 nan 8.270 nan 0.000 0.456 56 V N 6.204 126.215 119.914 0.162 0.000 2.572 56 V HA -0.009 4.111 4.120 -0.000 0.000 0.291 56 V C 1.157 177.236 176.094 -0.026 0.000 1.039 56 V CA 0.201 62.455 62.300 -0.076 0.000 1.055 56 V CB 1.304 33.054 31.823 -0.121 0.000 0.969 56 V HN 0.811 nan 8.190 nan 0.000 0.482 57 V N 1.559 121.446 119.914 -0.045 0.000 3.604 57 V HA 0.819 4.939 4.120 -0.000 0.000 0.277 57 V C 0.657 176.733 176.094 -0.029 0.000 1.399 57 V CA 0.821 63.124 62.300 0.005 0.000 1.034 57 V CB -0.032 31.838 31.823 0.078 0.000 0.824 57 V HN 1.133 nan 8.190 nan 0.000 0.439 58 G N 0.360 109.111 108.800 -0.083 0.000 2.344 58 G HA2 0.468 4.428 3.960 -0.000 0.000 0.282 58 G HA3 0.468 4.428 3.960 -0.000 0.000 0.282 58 G C -1.754 173.082 174.900 -0.106 0.000 1.281 58 G CA -0.846 44.200 45.100 -0.090 0.000 0.877 58 G HN 0.264 nan 8.290 nan 0.000 0.494 59 R N -0.151 120.300 120.500 -0.082 0.000 2.867 59 R HA 0.667 5.007 4.340 -0.000 0.000 0.268 59 R C -0.893 175.405 176.300 -0.003 0.000 1.014 59 R CA -0.938 55.150 56.100 -0.020 0.000 0.946 59 R CB 2.125 32.416 30.300 -0.016 0.000 1.208 59 R HN 0.689 nan 8.270 nan 0.000 0.477 60 K N 1.456 121.902 120.400 0.078 0.000 2.270 60 K HA 0.370 4.690 4.320 -0.000 0.000 0.255 60 K C -1.134 175.574 176.600 0.181 0.000 0.936 60 K CA -0.505 55.826 56.287 0.074 0.000 0.809 60 K CB 1.847 34.372 32.500 0.042 0.000 1.131 60 K HN 0.334 nan 8.250 nan 0.000 0.427 61 V N 2.814 122.821 119.914 0.156 0.000 2.427 61 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 61 V C 0.679 176.838 176.094 0.108 0.000 1.034 61 V CA -0.534 61.880 62.300 0.191 0.000 0.893 61 V CB 1.230 33.162 31.823 0.180 0.000 0.982 61 V HN 0.920 nan 8.190 nan 0.000 0.452 62 G N 2.691 111.546 108.800 0.092 0.000 2.714 62 G HA2 0.631 4.591 3.960 -0.000 0.000 0.292 62 G HA3 0.631 4.591 3.960 -0.000 0.000 0.292 62 G C -0.400 174.516 174.900 0.027 0.000 1.308 62 G CA -1.175 43.959 45.100 0.056 0.000 0.964 62 G HN 0.898 nan 8.290 nan 0.000 0.484 63 L N -0.508 120.740 121.223 0.041 0.000 3.713 63 L HA -0.240 4.100 4.340 -0.000 0.000 0.499 63 L C 1.636 178.521 176.870 0.024 0.000 1.281 63 L CA 0.519 55.387 54.840 0.048 0.000 0.796 63 L CB -2.190 39.921 42.059 0.087 0.000 1.535 63 L HN 0.802 nan 8.230 nan 0.000 0.851 64 T N -5.610 108.995 114.554 0.085 0.000 3.060 64 T HA 0.069 4.419 4.350 -0.000 0.000 0.249 64 T C 0.778 175.533 174.700 0.092 0.000 1.079 64 T CA 0.101 62.234 62.100 0.054 0.000 1.013 64 T CB -0.015 68.887 68.868 0.057 0.000 0.975 64 T HN 0.548 nan 8.240 nan 0.000 0.518 65 H N 2.200 121.253 119.070 -0.028 0.000 2.668 65 H HA 0.191 4.747 4.556 -0.000 0.000 0.303 65 H C -1.826 173.490 175.328 -0.021 0.000 1.074 65 H CA -2.147 53.889 56.048 -0.019 0.000 1.406 65 H CB 1.790 31.545 29.762 -0.012 0.000 1.442 65 H HN 0.106 nan 8.280 nan 0.000 0.482 66 P HA -0.127 nan 4.420 nan 0.000 0.222 66 P C 1.412 178.734 177.300 0.035 0.000 1.147 66 P CA 1.150 64.263 63.100 0.021 0.000 0.790 66 P CB 0.365 32.062 31.700 -0.005 0.000 0.780 67 K N -0.318 120.119 120.400 0.061 0.000 1.978 67 K HA -0.112 4.208 4.320 -0.000 0.000 0.214 67 K C 1.862 178.488 176.600 0.044 0.000 1.049 67 K CA 1.564 57.882 56.287 0.052 0.000 0.939 67 K CB -0.866 31.672 32.500 0.064 0.000 0.721 67 K HN -0.090 nan 8.250 nan 0.000 0.441 68 V N 1.750 121.698 119.914 0.057 0.000 2.469 68 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 68 V C 2.263 178.384 176.094 0.045 0.000 1.064 68 V CA 1.713 64.036 62.300 0.037 0.000 1.066 68 V CB -0.578 31.253 31.823 0.014 0.000 0.667 68 V HN 0.393 nan 8.190 nan 0.000 0.461 69 Q N -0.803 119.022 119.800 0.042 0.000 2.050 69 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 69 Q C 2.510 178.514 176.000 0.006 0.000 0.980 69 Q CA 1.489 57.305 55.803 0.021 0.000 0.840 69 Q CB -0.218 28.518 28.738 -0.004 0.000 0.898 69 Q HN 0.559 nan 8.270 nan 0.000 0.424 70 Q N 0.682 120.486 119.800 0.007 0.000 2.020 70 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 70 Q C 1.810 177.816 176.000 0.009 0.000 0.982 70 Q CA 1.331 57.135 55.803 0.001 0.000 0.838 70 Q CB -0.473 28.267 28.738 0.003 0.000 0.899 70 Q HN 0.451 nan 8.270 nan 0.000 0.423 71 Q N -0.124 119.686 119.800 0.017 0.000 2.576 71 Q HA -0.141 4.199 4.340 -0.000 0.000 0.218 71 Q C 0.234 176.253 176.000 0.032 0.000 0.983 71 Q CA 0.659 56.475 55.803 0.022 0.000 0.920 71 Q CB 0.225 28.976 28.738 0.021 0.000 0.973 71 Q HN 0.163 nan 8.270 nan 0.000 0.528 72 L N -1.594 119.652 121.223 0.037 0.000 3.217 72 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 72 L C 0.820 177.711 176.870 0.035 0.000 1.202 72 L CA 0.811 55.686 54.840 0.060 0.000 1.027 72 L CB 1.243 43.367 42.059 0.109 0.000 1.427 72 L HN 0.210 nan 8.230 nan 0.000 0.600 73 G N -0.001 108.799 108.800 -0.001 0.000 2.132 73 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.234 73 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.234 73 G C 0.105 174.952 174.900 -0.088 0.000 0.989 73 G CA 0.220 45.302 45.100 -0.030 0.000 0.676 73 G HN 0.340 nan 8.290 nan 0.000 0.522 74 V N -2.963 116.884 119.914 -0.113 0.000 3.141 74 V HA 0.880 5.000 4.120 -0.000 0.000 0.312 74 V C 0.309 176.333 176.094 -0.117 0.000 1.157 74 V CA -0.152 62.035 62.300 -0.189 0.000 1.041 74 V CB 2.105 33.669 31.823 -0.431 0.000 1.071 74 V HN 0.236 nan 8.190 nan 0.000 0.441 75 D N -1.411 118.919 120.400 -0.116 0.000 2.503 75 D HA 0.185 4.825 4.640 -0.000 0.000 0.218 75 D C 0.286 176.543 176.300 -0.073 0.000 1.183 75 D CA -0.071 53.887 54.000 -0.070 0.000 0.827 75 D CB 0.352 41.128 40.800 -0.040 0.000 1.034 75 D HN 0.471 nan 8.370 nan 0.000 0.510 76 Q N 0.936 120.673 119.800 -0.105 0.000 2.257 76 Q HA 0.405 4.745 4.340 -0.000 0.000 0.262 76 Q C -2.356 173.547 176.000 -0.162 0.000 0.997 76 Q CA -1.707 54.046 55.803 -0.083 0.000 0.873 76 Q CB 2.583 31.354 28.738 0.055 0.000 1.312 76 Q HN 0.109 nan 8.270 nan 0.000 0.450 77 P HA 0.266 nan 4.420 nan 0.000 0.341 77 P C -0.815 176.388 177.300 -0.163 0.000 1.332 77 P CA -0.145 62.685 63.100 -0.451 0.000 0.769 77 P CB 0.773 31.963 31.700 -0.849 0.000 1.726 78 D N -2.291 118.052 120.400 -0.094 0.000 2.753 78 D HA 0.526 5.166 4.640 -0.000 0.000 0.224 78 D C -1.546 175.031 176.300 0.461 0.000 1.213 78 D CA -0.423 53.736 54.000 0.265 0.000 0.833 78 D CB 1.269 42.130 40.800 0.102 0.000 1.607 78 D HN 0.259 nan 8.370 nan 0.000 0.463 79 F N 0.285 120.518 119.950 0.473 0.000 2.576 79 F HA 0.919 5.446 4.527 -0.000 0.000 0.313 79 F C -0.307 175.634 175.800 0.236 0.000 1.078 79 F CA -0.657 57.555 58.000 0.354 0.000 0.921 79 F CB 1.891 41.115 39.000 0.374 0.000 1.232 79 F HN 0.311 nan 8.300 nan 0.000 0.459 80 G N 0.626 109.631 108.800 0.341 0.000 2.658 80 G HA2 0.581 4.541 3.960 -0.000 0.000 0.292 80 G HA3 0.581 4.541 3.960 -0.000 0.000 0.292 80 G C -1.786 173.265 174.900 0.252 0.000 1.320 80 G CA -1.099 44.117 45.100 0.192 0.000 0.933 80 G HN 0.742 nan 8.290 nan 0.000 0.476 81 T N 0.964 115.594 114.554 0.128 0.000 2.794 81 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 81 T C -0.046 174.545 174.700 -0.182 0.000 0.987 81 T CA -0.157 61.923 62.100 -0.033 0.000 0.993 81 T CB 1.056 69.862 68.868 -0.104 0.000 0.939 81 T HN 0.281 nan 8.240 nan 0.000 0.449 82 L N 3.368 124.445 121.223 -0.242 0.000 2.309 82 L HA 0.623 4.963 4.340 -0.000 0.000 0.282 82 L C -0.847 175.853 176.870 -0.283 0.000 1.036 82 L CA -0.833 53.924 54.840 -0.138 0.000 0.806 82 L CB 0.876 42.883 42.059 -0.087 0.000 1.220 82 L HN 0.539 nan 8.230 nan 0.000 0.429 83 F N 0.106 120.154 119.950 0.164 0.000 2.492 83 F HA 0.477 5.004 4.527 0.000 0.000 0.327 83 F C 1.160 177.028 175.800 0.114 0.000 1.079 83 F CA -0.502 57.565 58.000 0.112 0.000 0.967 83 F CB 1.791 40.834 39.000 0.072 0.000 1.169 83 F HN 0.546 nan 8.300 nan 0.000 0.472 84 A N 1.089 124.065 122.820 0.261 0.000 1.927 84 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 84 A C 1.692 179.295 177.584 0.032 0.000 1.185 84 A CA 2.442 54.556 52.037 0.128 0.000 0.639 84 A CB -1.252 17.799 19.000 0.084 0.000 0.820 84 A HN 0.914 nan 8.150 nan 0.000 0.451 85 D N -1.309 119.116 120.400 0.043 0.000 2.378 85 D HA -0.067 4.573 4.640 -0.000 0.000 0.222 85 D C 1.490 177.717 176.300 -0.122 0.000 0.980 85 D CA 0.900 54.859 54.000 -0.069 0.000 0.907 85 D CB -0.411 40.357 40.800 -0.053 0.000 0.899 85 D HN 0.496 nan 8.370 nan 0.000 0.527 86 M N -0.161 119.429 119.600 -0.016 0.000 2.595 86 M HA 0.075 4.555 4.480 -0.000 0.000 0.248 86 M C 0.321 176.365 176.300 -0.426 0.000 1.119 86 M CA -0.044 55.238 55.300 -0.029 0.000 1.079 86 M CB 0.416 33.169 32.600 0.255 0.000 1.472 86 M HN 0.182 nan 8.290 nan 0.000 0.501 87 C N 1.561 120.492 119.300 -0.614 0.000 2.303 87 C HA 0.330 4.790 4.460 -0.000 0.000 0.341 87 C C -0.494 174.133 174.990 -0.605 0.000 1.244 87 C CA -0.783 57.698 59.018 -0.895 0.000 1.765 87 C CB -1.005 26.402 27.740 -0.556 0.000 2.379 87 C HN 0.298 nan 8.230 nan 0.000 0.530 88 Y N 3.603 123.679 120.300 -0.375 0.000 2.361 88 Y HA 0.527 5.077 4.550 -0.000 0.000 0.332 88 Y C 1.114 176.922 175.900 -0.154 0.000 1.101 88 Y CA 0.364 58.340 58.100 -0.206 0.000 1.137 88 Y CB 1.361 39.714 38.460 -0.178 0.000 1.207 88 Y HN 0.856 nan 8.280 nan 0.000 0.463 89 G N 0.913 109.727 108.800 0.024 0.000 2.572 89 G HA2 0.088 4.048 3.960 -0.000 0.000 0.261 89 G HA3 0.088 4.048 3.960 -0.000 0.000 0.261 89 G C -0.825 174.087 174.900 0.019 0.000 1.197 89 G CA -0.546 44.556 45.100 0.002 0.000 0.870 89 G HN 0.613 nan 8.290 nan 0.000 0.548 90 D N -0.767 119.633 120.400 0.000 0.000 2.488 90 D HA -0.088 4.552 4.640 -0.000 0.000 0.238 90 D C 1.091 177.386 176.300 -0.008 0.000 1.138 90 D CA 0.895 54.892 54.000 -0.005 0.000 0.873 90 D CB -0.035 40.756 40.800 -0.016 0.000 1.183 90 D HN 0.658 nan 8.370 nan 0.000 0.458 91 N N 1.211 119.902 118.700 -0.015 0.000 2.747 91 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 91 N C -0.598 174.898 175.510 -0.024 0.000 1.107 91 N CA 0.363 53.402 53.050 -0.020 0.000 0.707 91 N CB -0.431 38.048 38.487 -0.013 0.000 1.054 91 N HN 0.590 nan 8.380 nan 0.000 0.555 92 E N -0.057 120.125 120.200 -0.030 0.000 2.267 92 E HA 0.518 4.868 4.350 -0.000 0.000 0.258 92 E C -0.073 176.471 176.600 -0.092 0.000 1.074 92 E CA -0.656 55.733 56.400 -0.018 0.000 0.915 92 E CB 0.960 30.701 29.700 0.068 0.000 1.186 92 E HN 0.221 nan 8.360 nan 0.000 0.439 93 I N 2.313 122.836 120.570 -0.077 0.000 2.321 93 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 93 I C -0.486 175.488 176.117 -0.238 0.000 0.998 93 I CA -0.296 60.920 61.300 -0.139 0.000 1.227 93 I CB 0.943 38.912 38.000 -0.053 0.000 1.368 93 I HN 0.291 nan 8.210 nan 0.000 0.466 94 I N 8.439 128.727 120.570 -0.470 0.000 2.336 94 I HA 0.309 4.479 4.170 -0.000 0.000 0.292 94 I C -2.237 173.764 176.117 -0.194 0.000 0.991 94 I CA -2.095 58.833 61.300 -0.620 0.000 1.227 94 I CB 1.187 38.553 38.000 -1.056 0.000 1.366 94 I HN 0.232 nan 8.210 nan 0.000 0.466 95 P HA -0.041 nan 4.420 nan 0.000 0.267 95 P C 0.400 177.823 177.300 0.206 0.000 1.209 95 P CA 0.019 63.180 63.100 0.102 0.000 0.763 95 P CB 0.309 32.065 31.700 0.093 0.000 0.816 96 F N 3.863 123.909 119.950 0.159 0.000 2.202 96 F HA -0.229 4.298 4.527 -0.000 0.000 0.301 96 F C 1.935 177.809 175.800 0.123 0.000 1.082 96 F CA 2.232 60.352 58.000 0.201 0.000 1.313 96 F CB -0.405 38.679 39.000 0.140 0.000 1.024 96 F HN 0.266 nan 8.300 nan 0.000 0.495 97 S N -0.415 115.318 115.700 0.056 0.000 2.522 97 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 97 S C 1.964 176.533 174.600 -0.053 0.000 0.986 97 S CA 0.577 58.753 58.200 -0.040 0.000 0.929 97 S CB -0.497 62.736 63.200 0.054 0.000 0.769 97 S HN 0.438 nan 8.310 nan 0.000 0.529 98 R N 1.877 122.373 120.500 -0.006 0.000 2.083 98 R HA 0.019 4.359 4.340 -0.000 0.000 0.237 98 R C 0.028 176.322 176.300 -0.010 0.000 1.137 98 R CA 1.347 57.460 56.100 0.021 0.000 0.951 98 R CB -0.628 29.719 30.300 0.078 0.000 0.851 98 R HN 0.348 nan 8.270 nan 0.000 0.434 99 V N 1.869 121.752 119.914 -0.051 0.000 2.384 99 V HA 0.274 4.394 4.120 -0.000 0.000 0.287 99 V C -0.710 175.309 176.094 -0.126 0.000 1.020 99 V CA -1.067 61.205 62.300 -0.047 0.000 0.850 99 V CB 1.449 33.283 31.823 0.018 0.000 0.987 99 V HN 0.155 nan 8.190 nan 0.000 0.436 100 L N 5.718 126.887 121.223 -0.090 0.000 2.361 100 L HA 0.356 4.696 4.340 -0.000 0.000 0.278 100 L C 0.637 177.476 176.870 -0.053 0.000 1.113 100 L CA 0.648 55.427 54.840 -0.101 0.000 0.849 100 L CB 0.038 42.039 42.059 -0.096 0.000 1.155 100 L HN 0.859 nan 8.230 nan 0.000 0.452 101 Q N 3.953 123.737 119.800 -0.027 0.000 2.457 101 Q HA -0.153 4.187 4.340 -0.000 0.000 0.333 101 Q C -2.226 173.937 176.000 0.271 0.000 1.448 101 Q CA 0.133 56.024 55.803 0.148 0.000 0.891 101 Q CB -1.410 27.475 28.738 0.246 0.000 1.142 101 Q HN 0.520 nan 8.270 nan 0.000 0.375 102 P HA 0.342 nan 4.420 nan 0.000 0.279 102 P C -0.492 176.780 177.300 -0.046 0.000 1.239 102 P CA -0.102 63.007 63.100 0.014 0.000 0.789 102 P CB 1.001 32.605 31.700 -0.161 0.000 0.933 103 R N 1.677 122.141 120.500 -0.059 0.000 2.673 103 R HA 0.586 4.926 4.340 -0.000 0.000 0.281 103 R C -0.530 175.656 176.300 -0.190 0.000 0.991 103 R CA -0.710 55.263 56.100 -0.212 0.000 0.896 103 R CB 1.142 31.217 30.300 -0.374 0.000 1.201 103 R HN 0.397 nan 8.270 nan 0.000 0.457 104 I N -0.716 119.669 120.570 -0.309 0.000 2.562 104 I HA 0.560 4.730 4.170 -0.000 0.000 0.301 104 I C -0.262 175.735 176.117 -0.201 0.000 1.003 104 I CA -0.726 60.413 61.300 -0.268 0.000 1.127 104 I CB 1.622 39.343 38.000 -0.465 0.000 1.304 104 I HN 0.595 nan 8.210 nan 0.000 0.446 105 E N 3.149 123.287 120.200 -0.103 0.000 2.383 105 E HA 0.850 5.200 4.350 -0.000 0.000 0.275 105 E C -1.543 175.052 176.600 -0.008 0.000 0.918 105 E CA -1.426 54.939 56.400 -0.058 0.000 0.764 105 E CB 2.060 31.728 29.700 -0.053 0.000 1.252 105 E HN 0.790 nan 8.360 nan 0.000 0.449 106 A N 2.139 124.969 122.820 0.017 0.000 2.310 106 A HA 0.501 4.821 4.320 -0.000 0.000 0.299 106 A C -0.395 177.217 177.584 0.046 0.000 1.147 106 A CA -0.372 51.689 52.037 0.041 0.000 0.818 106 A CB 0.601 19.633 19.000 0.054 0.000 1.096 106 A HN 0.661 nan 8.150 nan 0.000 0.495 107 E N 0.982 121.211 120.200 0.048 0.000 2.429 107 E HA 0.455 4.805 4.350 -0.000 0.000 0.276 107 E C -1.449 175.175 176.600 0.040 0.000 0.953 107 E CA -0.674 55.752 56.400 0.045 0.000 0.787 107 E CB 2.117 31.841 29.700 0.041 0.000 1.307 107 E HN 0.584 nan 8.360 nan 0.000 0.458 108 I N 1.550 122.140 120.570 0.033 0.000 2.336 108 I HA 0.385 4.555 4.170 -0.000 0.000 0.292 108 I C -0.268 175.866 176.117 0.027 0.000 0.991 108 I CA -0.350 60.968 61.300 0.031 0.000 1.227 108 I CB 1.370 39.383 38.000 0.021 0.000 1.366 108 I HN 0.462 nan 8.210 nan 0.000 0.466 109 A N 7.875 130.715 122.820 0.034 0.000 2.312 109 A HA 0.857 5.177 4.320 -0.000 0.000 0.326 109 A C -0.748 176.863 177.584 0.045 0.000 1.172 109 A CA -0.498 51.553 52.037 0.025 0.000 0.821 109 A CB 0.778 19.794 19.000 0.027 0.000 1.166 109 A HN 0.678 nan 8.150 nan 0.000 0.493 110 L N 2.084 123.327 121.223 0.032 0.000 2.346 110 L HA 0.666 5.006 4.340 -0.000 0.000 0.274 110 L C -0.804 176.102 176.870 0.061 0.000 1.007 110 L CA -1.009 53.860 54.840 0.049 0.000 0.818 110 L CB 1.979 44.044 42.059 0.011 0.000 1.284 110 L HN 0.411 nan 8.230 nan 0.000 0.424 111 V N 3.281 123.262 119.914 0.110 0.000 2.628 111 V HA 0.484 4.604 4.120 -0.000 0.000 0.306 111 V C -0.071 176.064 176.094 0.068 0.000 1.045 111 V CA -0.574 61.797 62.300 0.118 0.000 0.905 111 V CB 2.154 34.122 31.823 0.241 0.000 0.997 111 V HN 0.496 nan 8.190 nan 0.000 0.436 112 L N 3.698 124.941 121.223 0.034 0.000 2.322 112 L HA 0.516 4.856 4.340 -0.000 0.000 0.279 112 L C 1.104 177.968 176.870 -0.011 0.000 1.036 112 L CA -0.674 54.163 54.840 -0.004 0.000 0.807 112 L CB 1.312 43.359 42.059 -0.019 0.000 1.226 112 L HN 0.644 nan 8.230 nan 0.000 0.433 113 N N 2.304 120.982 118.700 -0.037 0.000 2.331 113 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 113 N C 0.329 175.822 175.510 -0.028 0.000 1.019 113 N CA 0.613 53.638 53.050 -0.042 0.000 0.881 113 N CB 0.103 38.556 38.487 -0.058 0.000 0.972 113 N HN 0.610 nan 8.380 nan 0.000 0.435 114 R N 0.117 120.600 120.500 -0.028 0.000 2.733 114 R HA 0.282 4.622 4.340 -0.000 0.000 0.272 114 R C -1.862 174.420 176.300 -0.031 0.000 1.029 114 R CA -0.605 55.479 56.100 -0.027 0.000 0.888 114 R CB 0.684 30.966 30.300 -0.030 0.000 1.251 114 R HN -0.303 nan 8.270 nan 0.000 0.464 115 D N 1.287 121.669 120.400 -0.030 0.000 2.399 115 D HA 0.224 4.864 4.640 -0.000 0.000 0.241 115 D C -0.093 176.181 176.300 -0.043 0.000 1.133 115 D CA 0.190 54.168 54.000 -0.037 0.000 0.890 115 D CB 0.806 41.586 40.800 -0.033 0.000 1.201 115 D HN 0.323 nan 8.370 nan 0.000 0.432 116 L N 3.472 124.663 121.223 -0.054 0.000 2.502 116 L HA 0.207 4.547 4.340 -0.000 0.000 0.247 116 L C -1.504 175.326 176.870 -0.067 0.000 1.180 116 L CA -1.254 53.550 54.840 -0.061 0.000 0.956 116 L CB 1.680 43.696 42.059 -0.071 0.000 1.282 116 L HN 0.212 nan 8.230 nan 0.000 0.470 117 P HA -0.018 nan 4.420 nan 0.000 0.227 117 P C 0.643 177.906 177.300 -0.061 0.000 1.161 117 P CA 0.318 63.383 63.100 -0.058 0.000 0.788 117 P CB 0.458 32.132 31.700 -0.044 0.000 0.822 118 A N 0.983 123.769 122.820 -0.056 0.000 2.451 118 A HA 0.291 4.611 4.320 -0.000 0.000 0.266 118 A C 1.454 178.999 177.584 -0.065 0.000 1.119 118 A CA 0.244 52.250 52.037 -0.051 0.000 0.786 118 A CB -0.286 18.690 19.000 -0.039 0.000 1.061 118 A HN 0.263 nan 8.150 nan 0.000 0.503 119 T N -0.822 113.693 114.554 -0.065 0.000 3.118 119 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 119 T C 0.357 175.017 174.700 -0.067 0.000 1.139 119 T CA 1.069 63.121 62.100 -0.080 0.000 1.085 119 T CB -0.225 68.596 68.868 -0.078 0.000 0.934 119 T HN 0.685 nan 8.240 nan 0.000 0.518 120 D N 0.357 120.730 120.400 -0.046 0.000 2.696 120 D HA 0.205 4.845 4.640 -0.000 0.000 0.269 120 D C 0.286 176.576 176.300 -0.017 0.000 1.319 120 D CA -0.866 53.117 54.000 -0.028 0.000 0.826 120 D CB -0.911 39.878 40.800 -0.018 0.000 1.086 120 D HN 0.513 nan 8.370 nan 0.000 0.481 121 I N 2.081 122.635 120.570 -0.027 0.000 2.775 121 I HA -0.005 4.165 4.170 -0.000 0.000 0.290 121 I C 0.372 176.495 176.117 0.010 0.000 1.203 121 I CA 0.475 61.764 61.300 -0.017 0.000 1.433 121 I CB 0.676 38.653 38.000 -0.038 0.000 1.354 121 I HN 0.151 nan 8.210 nan 0.000 0.579 122 T N 3.489 118.060 114.554 0.028 0.000 2.944 122 T HA 0.212 4.562 4.350 -0.000 0.000 0.284 122 T C 0.787 175.547 174.700 0.100 0.000 1.010 122 T CA -0.519 61.626 62.100 0.074 0.000 1.025 122 T CB 1.204 70.120 68.868 0.079 0.000 1.079 122 T HN 0.603 nan 8.240 nan 0.000 0.516 123 F N 1.973 121.916 119.950 -0.012 0.000 2.087 123 F HA -0.231 4.296 4.527 0.000 0.000 0.299 123 F C 2.365 178.175 175.800 0.017 0.000 1.100 123 F CA 2.695 60.675 58.000 -0.033 0.000 1.226 123 F CB -0.240 38.733 39.000 -0.044 0.000 0.983 123 F HN 0.856 nan 8.300 nan 0.000 0.479 124 D N -0.591 119.973 120.400 0.274 0.000 2.178 124 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 124 D C 1.686 178.055 176.300 0.116 0.000 0.974 124 D CA 1.539 55.679 54.000 0.234 0.000 0.841 124 D CB -0.776 40.140 40.800 0.193 0.000 0.953 124 D HN 0.488 nan 8.370 nan 0.000 0.478 125 E N 0.251 120.485 120.200 0.056 0.000 2.106 125 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 125 E C 2.259 178.847 176.600 -0.020 0.000 0.984 125 E CA 0.243 56.654 56.400 0.018 0.000 0.806 125 E CB -0.063 29.641 29.700 0.007 0.000 0.750 125 E HN 0.182 nan 8.360 nan 0.000 0.458 126 L N -0.050 121.126 121.223 -0.080 0.000 2.083 126 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 126 L C 1.994 178.775 176.870 -0.150 0.000 1.083 126 L CA 1.389 56.138 54.840 -0.151 0.000 0.752 126 L CB -0.255 41.651 42.059 -0.254 0.000 0.899 126 L HN 0.100 nan 8.230 nan 0.000 0.433 127 Y N 0.291 120.470 120.300 -0.202 0.000 2.102 127 Y HA -0.353 4.197 4.550 -0.000 0.000 0.280 127 Y C 2.642 178.481 175.900 -0.103 0.000 1.178 127 Y CA 2.137 60.141 58.100 -0.160 0.000 1.146 127 Y CB -0.709 37.671 38.460 -0.133 0.000 0.968 127 Y HN 0.399 nan 8.280 nan 0.000 0.504 128 N N -0.283 118.475 118.700 0.097 0.000 2.520 128 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 128 N C 1.332 176.838 175.510 -0.008 0.000 1.068 128 N CA 0.756 53.824 53.050 0.030 0.000 0.911 128 N CB -0.005 38.490 38.487 0.012 0.000 0.961 128 N HN 0.351 nan 8.380 nan 0.000 0.446 129 A N 0.130 122.937 122.820 -0.021 0.000 2.267 129 A HA 0.260 4.580 4.320 -0.000 0.000 0.213 129 A C 0.777 178.333 177.584 -0.048 0.000 1.192 129 A CA -0.314 51.698 52.037 -0.041 0.000 0.851 129 A CB 0.188 19.158 19.000 -0.051 0.000 0.881 129 A HN 0.158 nan 8.150 nan 0.000 0.494 130 I N 0.512 121.057 120.570 -0.041 0.000 2.396 130 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 130 I C 1.293 177.360 176.117 -0.083 0.000 1.056 130 I CA -0.034 61.241 61.300 -0.041 0.000 1.365 130 I CB 1.370 39.359 38.000 -0.019 0.000 1.407 130 I HN 0.460 nan 8.210 nan 0.000 0.509 131 E N 5.873 126.008 120.200 -0.110 0.000 2.057 131 E HA 0.019 4.369 4.350 -0.000 0.000 0.190 131 E C -0.468 175.841 176.600 -0.484 0.000 0.969 131 E CA 0.582 56.803 56.400 -0.299 0.000 0.812 131 E CB 0.413 29.972 29.700 -0.235 0.000 0.777 131 E HN 0.573 nan 8.360 nan 0.000 0.455 132 W N 0.092 121.400 121.300 0.015 0.000 3.032 132 W HA 0.455 5.115 4.660 -0.000 0.000 0.335 132 W C -1.259 175.271 176.519 0.018 0.000 1.154 132 W CA -1.138 56.218 57.345 0.019 0.000 1.204 132 W CB 1.910 31.381 29.460 0.019 0.000 1.416 132 W HN -0.189 nan 8.180 nan 0.000 0.521 133 V N 5.804 125.907 119.914 0.315 0.000 2.448 133 V HA 0.818 4.938 4.120 -0.000 0.000 0.295 133 V C -0.938 175.255 176.094 0.165 0.000 1.025 133 V CA -0.736 61.676 62.300 0.187 0.000 0.859 133 V CB 0.928 32.826 31.823 0.125 0.000 0.988 133 V HN 0.538 nan 8.190 nan 0.000 0.431 134 L N 4.028 125.316 121.223 0.110 0.000 2.393 134 L HA 0.834 5.174 4.340 -0.000 0.000 0.260 134 L C -2.914 173.988 176.870 0.052 0.000 1.002 134 L CA -2.096 52.784 54.840 0.067 0.000 0.818 134 L CB 2.314 44.390 42.059 0.029 0.000 1.369 134 L HN 0.372 nan 8.230 nan 0.000 0.412 135 P HA 0.427 nan 4.420 nan 0.000 0.279 135 P C -1.084 176.244 177.300 0.045 0.000 1.239 135 P CA -0.013 63.108 63.100 0.036 0.000 0.789 135 P CB 1.876 33.587 31.700 0.018 0.000 0.933 136 A N 3.436 126.289 122.820 0.056 0.000 2.515 136 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 136 A C -1.169 176.462 177.584 0.079 0.000 1.094 136 A CA -0.833 51.255 52.037 0.084 0.000 0.718 136 A CB 1.184 20.244 19.000 0.100 0.000 1.307 136 A HN 0.464 nan 8.150 nan 0.000 0.408 137 L N 0.916 122.198 121.223 0.099 0.000 2.329 137 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 137 L C 0.089 177.033 176.870 0.123 0.000 1.014 137 L CA -0.335 54.554 54.840 0.082 0.000 0.814 137 L CB 1.895 43.993 42.059 0.064 0.000 1.257 137 L HN 0.823 nan 8.230 nan 0.000 0.424 138 E N 2.200 122.455 120.200 0.092 0.000 2.145 138 E HA 0.338 4.688 4.350 -0.000 0.000 0.270 138 E C -1.347 175.306 176.600 0.089 0.000 0.906 138 E CA -0.670 55.804 56.400 0.124 0.000 0.761 138 E CB 2.007 31.768 29.700 0.101 0.000 1.116 138 E HN 0.297 nan 8.360 nan 0.000 0.408 139 V N 6.090 126.083 119.914 0.131 0.000 2.322 139 V HA 0.093 4.213 4.120 -0.000 0.000 0.258 139 V C 0.440 176.616 176.094 0.137 0.000 1.074 139 V CA -0.586 61.786 62.300 0.120 0.000 0.909 139 V CB 0.219 32.154 31.823 0.187 0.000 1.090 139 V HN 0.460 nan 8.190 nan 0.000 0.486 140 V N 2.620 122.613 119.914 0.132 0.000 2.834 140 V HA 0.978 5.098 4.120 -0.000 0.000 0.301 140 V C 0.630 176.904 176.094 0.301 0.000 1.066 140 V CA 0.053 62.484 62.300 0.218 0.000 1.052 140 V CB 1.162 33.161 31.823 0.293 0.000 1.021 140 V HN 0.764 nan 8.190 nan 0.000 0.480 141 G N 1.232 110.174 108.800 0.236 0.000 2.660 141 G HA2 0.595 4.555 3.960 -0.000 0.000 0.294 141 G HA3 0.595 4.555 3.960 -0.000 0.000 0.294 141 G C -1.234 173.522 174.900 -0.240 0.000 1.369 141 G CA -0.504 44.676 45.100 0.134 0.000 0.912 141 G HN 1.042 nan 8.290 nan 0.000 0.479 142 S N -0.963 114.424 115.700 -0.521 0.000 2.561 142 S HA 0.486 4.956 4.470 -0.000 0.000 0.303 142 S C 0.608 174.939 174.600 -0.449 0.000 1.110 142 S CA -0.683 57.029 58.200 -0.813 0.000 1.034 142 S CB 1.434 63.622 63.200 -1.686 0.000 1.010 142 S HN 0.441 nan 8.310 nan 0.000 0.482 143 R N 2.805 123.105 120.500 -0.333 0.000 2.310 143 R HA 0.419 4.759 4.340 -0.000 0.000 0.202 143 R C -0.304 175.866 176.300 -0.216 0.000 0.933 143 R CA 0.342 56.309 56.100 -0.222 0.000 1.054 143 R CB -0.276 29.923 30.300 -0.168 0.000 0.985 143 R HN 0.572 nan 8.270 nan 0.000 0.489 144 I N 0.563 120.961 120.570 -0.287 0.000 2.377 144 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 144 I C 0.353 176.344 176.117 -0.211 0.000 0.987 144 I CA -1.006 60.159 61.300 -0.225 0.000 1.185 144 I CB 1.431 39.301 38.000 -0.217 0.000 1.341 144 I HN -0.076 nan 8.210 nan 0.000 0.455 145 R N 5.531 125.957 120.500 -0.123 0.000 2.489 145 R HA -0.146 4.194 4.340 -0.000 0.000 0.287 145 R C -0.118 176.161 176.300 -0.036 0.000 0.902 145 R CA 0.878 56.937 56.100 -0.069 0.000 1.136 145 R CB -0.109 30.166 30.300 -0.043 0.000 0.872 145 R HN 0.676 nan 8.270 nan 0.000 0.421 146 D N 3.469 123.877 120.400 0.014 0.000 2.792 146 D HA -0.244 4.396 4.640 -0.000 0.000 0.231 146 D C -0.302 176.122 176.300 0.206 0.000 1.160 146 D CA 1.417 55.478 54.000 0.101 0.000 0.697 146 D CB -0.867 39.975 40.800 0.070 0.000 1.070 146 D HN 0.828 nan 8.370 nan 0.000 0.426 147 W N -0.345 120.937 121.300 -0.030 0.000 4.973 147 W HA -0.281 4.379 4.660 0.000 0.000 0.350 147 W C 0.917 177.418 176.519 -0.030 0.000 1.280 147 W CA 0.994 58.319 57.345 -0.034 0.000 0.854 147 W CB -2.169 27.271 29.460 -0.035 0.000 2.367 147 W HN 0.203 nan 8.180 nan 0.000 1.511 148 S N 1.087 116.843 115.700 0.093 0.000 3.517 148 S HA 0.411 4.881 4.470 -0.000 0.000 0.284 148 S C -0.201 174.411 174.600 0.021 0.000 1.260 148 S CA -0.296 57.940 58.200 0.059 0.000 0.975 148 S CB -0.407 62.810 63.200 0.027 0.000 1.540 148 S HN 0.160 nan 8.310 nan 0.000 0.506 149 I N 4.205 124.808 120.570 0.054 0.000 2.465 149 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 149 I C -0.227 175.912 176.117 0.038 0.000 1.014 149 I CA -0.221 61.090 61.300 0.018 0.000 1.093 149 I CB 1.894 39.907 38.000 0.022 0.000 1.267 149 I HN 0.486 nan 8.210 nan 0.000 0.431 150 Q N 4.189 123.999 119.800 0.017 0.000 2.333 150 Q HA 0.294 4.634 4.340 -0.000 0.000 0.266 150 Q C 0.677 176.714 176.000 0.060 0.000 1.053 150 Q CA -0.636 55.201 55.803 0.058 0.000 0.890 150 Q CB 0.978 29.752 28.738 0.061 0.000 1.337 150 Q HN 0.630 nan 8.270 nan 0.000 0.474 151 F N 1.092 121.024 119.950 -0.030 0.000 2.063 151 F HA -0.280 4.247 4.527 0.000 0.000 0.298 151 F C 1.908 177.653 175.800 -0.091 0.000 1.109 151 F CA 1.952 59.924 58.000 -0.047 0.000 1.212 151 F CB -0.296 38.688 39.000 -0.027 0.000 0.973 151 F HN 0.321 nan 8.300 nan 0.000 0.480 152 V N 0.634 120.542 119.914 -0.011 0.000 2.490 152 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 152 V C 2.045 178.006 176.094 -0.222 0.000 1.061 152 V CA 2.340 64.560 62.300 -0.134 0.000 1.064 152 V CB -0.615 31.227 31.823 0.032 0.000 0.670 152 V HN 0.399 nan 8.190 nan 0.000 0.461 153 D N -0.383 119.920 120.400 -0.161 0.000 2.097 153 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 153 D C 2.192 178.352 176.300 -0.235 0.000 0.984 153 D CA 2.024 55.922 54.000 -0.169 0.000 0.826 153 D CB -0.372 40.356 40.800 -0.119 0.000 0.973 153 D HN 0.493 nan 8.370 nan 0.000 0.460 154 T N 1.125 115.524 114.554 -0.260 0.000 2.674 154 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 154 T C 2.398 176.881 174.700 -0.362 0.000 1.039 154 T CA 0.903 62.837 62.100 -0.277 0.000 1.150 154 T CB -0.705 68.024 68.868 -0.232 0.000 0.864 154 T HN -0.046 nan 8.240 nan 0.000 0.427 155 V N 2.234 121.813 119.914 -0.558 0.000 2.255 155 V HA -0.214 3.906 4.120 -0.000 0.000 0.247 155 V C 3.077 178.870 176.094 -0.502 0.000 1.051 155 V CA 1.823 63.691 62.300 -0.719 0.000 1.018 155 V CB -1.445 29.669 31.823 -1.180 0.000 0.641 155 V HN 0.604 nan 8.190 nan 0.000 0.445 156 A N -0.220 122.367 122.820 -0.389 0.000 1.908 156 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 156 A C 1.836 179.306 177.584 -0.191 0.000 1.181 156 A CA 2.047 53.937 52.037 -0.245 0.000 0.627 156 A CB -0.610 18.275 19.000 -0.191 0.000 0.818 156 A HN 0.546 nan 8.150 nan 0.000 0.445 157 D N -0.540 119.736 120.400 -0.207 0.000 2.504 157 D HA 0.029 4.669 4.640 -0.000 0.000 0.243 157 D C 0.340 176.558 176.300 -0.137 0.000 1.203 157 D CA 0.047 53.945 54.000 -0.171 0.000 0.847 157 D CB -1.100 39.576 40.800 -0.208 0.000 0.973 157 D HN 0.321 nan 8.370 nan 0.000 0.490 158 N N 0.804 119.428 118.700 -0.127 0.000 2.738 158 N HA -0.310 4.430 4.740 -0.000 0.000 0.249 158 N C 0.124 175.588 175.510 -0.077 0.000 1.047 158 N CA 1.008 54.015 53.050 -0.071 0.000 0.707 158 N CB -1.516 36.986 38.487 0.026 0.000 0.937 158 N HN 0.310 nan 8.380 nan 0.000 0.545 159 A N -0.656 122.066 122.820 -0.162 0.000 2.783 159 A HA -0.178 4.142 4.320 -0.000 0.000 0.292 159 A C 1.189 178.739 177.584 -0.056 0.000 1.495 159 A CA 1.821 53.780 52.037 -0.130 0.000 0.787 159 A CB -2.114 16.847 19.000 -0.064 0.000 1.017 159 A HN 1.778 nan 8.150 nan 0.000 0.516 160 S N -3.570 112.073 115.700 -0.095 0.000 3.614 160 S HA -0.258 4.212 4.470 -0.000 0.000 0.360 160 S C 0.610 175.224 174.600 0.022 0.000 1.023 160 S CA 0.621 58.771 58.200 -0.083 0.000 1.114 160 S CB -2.712 60.440 63.200 -0.079 0.000 0.907 160 S HN 1.564 nan 8.310 nan 0.000 0.470 161 C N 0.828 120.150 119.300 0.036 0.000 2.662 161 C HA 0.537 4.997 4.460 -0.000 0.000 0.420 161 C C 1.905 176.957 174.990 0.103 0.000 1.314 161 C CA 0.424 59.500 59.018 0.097 0.000 1.963 161 C CB 0.436 28.250 27.740 0.123 0.000 2.686 161 C HN 0.833 nan 8.230 nan 0.000 0.609 162 G N 1.562 110.447 108.800 0.143 0.000 2.474 162 G HA2 0.560 4.520 3.960 -0.000 0.000 0.205 162 G HA3 0.560 4.520 3.960 -0.000 0.000 0.205 162 G C -0.013 175.002 174.900 0.192 0.000 1.934 162 G CA 0.771 45.954 45.100 0.139 0.000 0.713 162 G HN 1.038 nan 8.290 nan 0.000 0.773 163 V N -2.172 117.872 119.914 0.218 0.000 3.167 163 V HA 0.897 5.017 4.120 -0.000 0.000 0.310 163 V C -1.122 175.157 176.094 0.309 0.000 1.207 163 V CA -1.307 61.149 62.300 0.260 0.000 1.059 163 V CB 1.363 33.360 31.823 0.291 0.000 1.079 163 V HN 1.128 nan 8.190 nan 0.000 0.446 164 Y N 0.282 120.693 120.300 0.184 0.000 2.588 164 Y HA 0.910 5.460 4.550 -0.000 0.000 0.343 164 Y C -0.933 175.058 175.900 0.152 0.000 1.065 164 Y CA -1.152 57.026 58.100 0.131 0.000 1.038 164 Y CB 1.736 40.253 38.460 0.095 0.000 1.297 164 Y HN 1.049 nan 8.280 nan 0.000 0.467 165 V N 3.233 123.270 119.914 0.205 0.000 2.709 165 V HA 0.721 4.841 4.120 -0.000 0.000 0.308 165 V C -1.518 174.667 176.094 0.151 0.000 1.062 165 V CA -0.938 61.428 62.300 0.110 0.000 0.901 165 V CB 1.506 33.359 31.823 0.050 0.000 1.003 165 V HN 0.852 nan 8.190 nan 0.000 0.425 166 I N 5.945 126.580 120.570 0.109 0.000 2.441 166 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 166 I C 0.920 177.056 176.117 0.033 0.000 0.994 166 I CA 0.321 61.678 61.300 0.096 0.000 1.144 166 I CB 1.894 39.962 38.000 0.113 0.000 1.314 166 I HN 0.889 nan 8.210 nan 0.000 0.445 167 G N 3.140 111.951 108.800 0.019 0.000 3.099 167 G HA2 0.862 4.822 3.960 -0.000 0.000 0.151 167 G HA3 0.862 4.822 3.960 -0.000 0.000 0.151 167 G C -0.484 174.399 174.900 -0.029 0.000 1.265 167 G CA -0.390 44.704 45.100 -0.009 0.000 0.981 167 G HN 0.826 nan 8.290 nan 0.000 0.601 168 G N -1.556 107.225 108.800 -0.031 0.000 2.559 168 G HA2 0.608 4.568 3.960 -0.000 0.000 0.291 168 G HA3 0.608 4.568 3.960 -0.000 0.000 0.291 168 G C -3.357 171.531 174.900 -0.019 0.000 1.424 168 G CA -0.765 44.313 45.100 -0.038 0.000 0.786 168 G HN 0.500 nan 8.290 nan 0.000 0.485 169 P HA 0.475 nan 4.420 nan 0.000 0.274 169 P C -0.109 177.177 177.300 -0.024 0.000 1.237 169 P CA -0.157 62.930 63.100 -0.020 0.000 0.793 169 P CB 0.993 32.699 31.700 0.010 0.000 0.977 170 A N 2.321 125.081 122.820 -0.101 0.000 2.450 170 A HA 0.280 4.600 4.320 -0.000 0.000 0.255 170 A C -0.004 177.668 177.584 0.146 0.000 1.096 170 A CA -0.030 51.934 52.037 -0.122 0.000 0.778 170 A CB -0.281 18.330 19.000 -0.649 0.000 1.031 170 A HN 0.430 nan 8.150 nan 0.000 0.494 171 Q N 1.645 121.639 119.800 0.324 0.000 2.348 171 Q HA 0.409 4.749 4.340 -0.000 0.000 0.271 171 Q C -0.620 175.622 176.000 0.403 0.000 1.067 171 Q CA -0.921 55.080 55.803 0.330 0.000 0.839 171 Q CB 1.851 30.702 28.738 0.188 0.000 1.354 171 Q HN 0.708 nan 8.270 nan 0.000 0.447 172 R N 1.736 122.368 120.500 0.220 0.000 2.459 172 R HA 0.233 4.573 4.340 -0.000 0.000 0.281 172 R C -1.515 174.821 176.300 0.059 0.000 1.050 172 R CA -1.737 54.378 56.100 0.025 0.000 1.055 172 R CB 0.149 30.409 30.300 -0.066 0.000 1.045 172 R HN 0.410 nan 8.270 nan 0.000 0.495 173 P HA -0.063 nan 4.420 nan 0.000 0.221 173 P C 0.085 177.438 177.300 0.088 0.000 1.150 173 P CA 0.725 63.889 63.100 0.107 0.000 0.800 173 P CB 0.143 31.928 31.700 0.142 0.000 0.787 174 A N 0.377 123.211 122.820 0.022 0.000 2.537 174 A HA 0.381 4.701 4.320 -0.000 0.000 0.260 174 A C 1.590 179.180 177.584 0.011 0.000 1.082 174 A CA 0.747 52.776 52.037 -0.013 0.000 0.765 174 A CB -1.396 17.584 19.000 -0.033 0.000 1.019 174 A HN 0.405 nan 8.150 nan 0.000 0.507 175 G N 1.601 110.403 108.800 0.004 0.000 2.225 175 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 175 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 175 G C 0.284 175.218 174.900 0.056 0.000 0.988 175 G CA 0.251 45.365 45.100 0.023 0.000 0.625 175 G HN 0.781 nan 8.290 nan 0.000 0.527 176 L N 1.415 122.689 121.223 0.084 0.000 2.410 176 L HA 0.288 4.628 4.340 -0.000 0.000 0.273 176 L C 0.134 177.079 176.870 0.126 0.000 1.152 176 L CA -0.231 54.672 54.840 0.104 0.000 0.855 176 L CB 0.797 42.930 42.059 0.122 0.000 1.129 176 L HN 0.176 nan 8.230 nan 0.000 0.463 177 D N 3.982 124.442 120.400 0.100 0.000 2.393 177 D HA 0.168 4.808 4.640 -0.000 0.000 0.232 177 D C 0.668 177.017 176.300 0.082 0.000 1.192 177 D CA 0.013 54.075 54.000 0.103 0.000 0.882 177 D CB 0.866 41.711 40.800 0.075 0.000 1.038 177 D HN 0.352 nan 8.370 nan 0.000 0.499 178 L N 3.317 124.602 121.223 0.103 0.000 2.477 178 L HA 0.140 4.480 4.340 -0.000 0.000 0.220 178 L C 2.265 178.989 176.870 -0.243 0.000 1.106 178 L CA 0.183 55.005 54.840 -0.029 0.000 0.851 178 L CB 0.087 42.162 42.059 0.027 0.000 0.994 178 L HN 0.332 nan 8.230 nan 0.000 0.462 179 K N 0.755 121.077 120.400 -0.130 0.000 2.099 179 K HA -0.008 4.312 4.320 -0.000 0.000 0.203 179 K C 0.666 177.230 176.600 -0.059 0.000 1.047 179 K CA 0.968 57.164 56.287 -0.151 0.000 0.963 179 K CB 0.249 32.812 32.500 0.106 0.000 0.759 179 K HN 0.199 nan 8.250 nan 0.000 0.451 180 N N 0.643 119.341 118.700 -0.004 0.000 2.451 180 N HA 0.083 4.823 4.740 -0.000 0.000 0.264 180 N C -1.078 174.437 175.510 0.009 0.000 1.167 180 N CA -0.416 52.638 53.050 0.007 0.000 0.898 180 N CB 0.433 38.934 38.487 0.024 0.000 1.176 180 N HN 0.252 nan 8.380 nan 0.000 0.507 181 C N 0.147 119.445 119.300 -0.003 0.000 2.289 181 C HA 0.758 5.218 4.460 -0.000 0.000 0.340 181 C C 1.188 176.189 174.990 0.018 0.000 1.152 181 C CA -1.847 57.178 59.018 0.013 0.000 1.650 181 C CB -1.446 26.301 27.740 0.012 0.000 2.203 181 C HN 0.357 nan 8.230 nan 0.000 0.511 182 A N 6.411 129.247 122.820 0.027 0.000 2.462 182 A HA 0.543 4.863 4.320 -0.000 0.000 0.243 182 A C 0.106 177.719 177.584 0.048 0.000 1.076 182 A CA 0.104 52.160 52.037 0.032 0.000 0.773 182 A CB 0.243 19.261 19.000 0.029 0.000 1.010 182 A HN 1.027 nan 8.150 nan 0.000 0.493 183 M N 2.598 122.229 119.600 0.052 0.000 2.326 183 M HA 0.411 4.891 4.480 -0.000 0.000 0.306 183 M C -1.480 174.865 176.300 0.075 0.000 1.054 183 M CA -0.393 54.950 55.300 0.071 0.000 0.922 183 M CB 1.655 34.294 32.600 0.066 0.000 1.632 183 M HN 0.654 nan 8.290 nan 0.000 0.436 184 K N 5.597 126.058 120.400 0.100 0.000 2.324 184 K HA 0.571 4.891 4.320 -0.000 0.000 0.253 184 K C -1.239 175.446 176.600 0.142 0.000 0.932 184 K CA -0.575 55.769 56.287 0.095 0.000 0.799 184 K CB 3.022 35.557 32.500 0.059 0.000 1.154 184 K HN 0.886 nan 8.250 nan 0.000 0.425 185 M N 1.848 121.525 119.600 0.129 0.000 2.326 185 M HA 0.252 4.732 4.480 -0.000 0.000 0.306 185 M C -0.834 175.562 176.300 0.159 0.000 1.054 185 M CA -0.348 55.053 55.300 0.167 0.000 0.922 185 M CB 2.034 34.735 32.600 0.168 0.000 1.632 185 M HN 0.749 nan 8.290 nan 0.000 0.436 186 T N 1.553 116.206 114.554 0.164 0.000 2.888 186 T HA 0.596 4.946 4.350 -0.000 0.000 0.284 186 T C -0.730 173.977 174.700 0.012 0.000 1.017 186 T CA -0.943 61.207 62.100 0.083 0.000 1.022 186 T CB 1.745 70.646 68.868 0.054 0.000 1.013 186 T HN 0.852 nan 8.240 nan 0.000 0.465 187 R N 2.189 122.609 120.500 -0.134 0.000 2.387 187 R HA 0.321 4.661 4.340 -0.000 0.000 0.314 187 R C -0.299 175.827 176.300 -0.290 0.000 0.958 187 R CA -0.467 55.345 56.100 -0.481 0.000 0.846 187 R CB 0.347 30.299 30.300 -0.580 0.000 1.147 187 R HN 0.818 nan 8.270 nan 0.000 0.447 188 N N 4.240 122.764 118.700 -0.292 0.000 2.707 188 N HA -0.290 4.450 4.740 -0.000 0.000 0.253 188 N C -0.762 174.690 175.510 -0.096 0.000 0.998 188 N CA 1.406 54.361 53.050 -0.159 0.000 0.751 188 N CB -0.873 37.526 38.487 -0.146 0.000 0.920 188 N HN 0.956 nan 8.380 nan 0.000 0.539 189 N N -1.748 116.909 118.700 -0.072 0.000 2.925 189 N HA -0.188 4.552 4.740 -0.000 0.000 0.244 189 N C -0.620 174.873 175.510 -0.028 0.000 1.000 189 N CA 1.637 54.668 53.050 -0.033 0.000 0.895 189 N CB -0.583 37.889 38.487 -0.026 0.000 1.119 189 N HN 0.865 nan 8.380 nan 0.000 0.569 190 E N -0.069 120.108 120.200 -0.039 0.000 2.272 190 E HA 0.403 4.753 4.350 -0.000 0.000 0.269 190 E C -0.623 175.973 176.600 -0.007 0.000 0.877 190 E CA -0.770 55.616 56.400 -0.023 0.000 0.755 190 E CB 2.136 31.819 29.700 -0.028 0.000 1.192 190 E HN 0.028 nan 8.360 nan 0.000 0.422 191 E N 1.923 122.126 120.200 0.006 0.000 2.465 191 E HA 0.012 4.362 4.350 -0.000 0.000 0.260 191 E C 0.448 177.066 176.600 0.030 0.000 0.980 191 E CA 0.322 56.737 56.400 0.025 0.000 0.927 191 E CB 1.125 30.836 29.700 0.019 0.000 0.934 191 E HN 0.566 nan 8.360 nan 0.000 0.459 192 V N 0.310 120.258 119.914 0.057 0.000 3.426 192 V HA 0.329 4.449 4.120 -0.000 0.000 0.279 192 V C 0.251 176.382 176.094 0.061 0.000 1.544 192 V CA -0.098 62.240 62.300 0.062 0.000 1.017 192 V CB 0.989 32.873 31.823 0.102 0.000 0.821 192 V HN 0.359 nan 8.190 nan 0.000 0.432 193 S N 0.223 115.963 115.700 0.067 0.000 2.537 193 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 193 S C -0.809 173.825 174.600 0.057 0.000 1.148 193 S CA 0.443 58.675 58.200 0.054 0.000 0.868 193 S CB 1.996 65.227 63.200 0.053 0.000 1.115 193 S HN 1.512 nan 8.310 nan 0.000 0.461 194 S N 1.720 117.450 115.700 0.049 0.000 2.615 194 S HA 1.006 5.476 4.470 -0.000 0.000 0.269 194 S C -0.043 174.590 174.600 0.055 0.000 1.161 194 S CA -0.150 58.081 58.200 0.052 0.000 0.817 194 S CB 0.970 64.195 63.200 0.042 0.000 1.131 194 S HN 1.871 nan 8.310 nan 0.000 0.467 195 G N 0.276 109.108 108.800 0.052 0.000 2.356 195 G HA2 0.674 4.634 3.960 -0.000 0.000 0.281 195 G HA3 0.674 4.634 3.960 -0.000 0.000 0.281 195 G C -1.999 172.921 174.900 0.034 0.000 1.246 195 G CA -0.397 44.734 45.100 0.051 0.000 0.889 195 G HN 1.273 nan 8.290 nan 0.000 0.486 196 R N -1.679 118.832 120.500 0.019 0.000 2.712 196 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 196 R C 1.021 177.305 176.300 -0.025 0.000 1.032 196 R CA -0.229 55.872 56.100 0.000 0.000 0.874 196 R CB 0.952 31.250 30.300 -0.004 0.000 1.256 196 R HN 1.331 nan 8.270 nan 0.000 0.468 197 G N 0.504 109.278 108.800 -0.043 0.000 2.507 197 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.221 197 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.221 197 G C 1.229 176.072 174.900 -0.095 0.000 1.119 197 G CA 1.313 46.359 45.100 -0.089 0.000 0.751 197 G HN 0.724 nan 8.290 nan 0.000 0.574 198 S N 0.479 116.137 115.700 -0.071 0.000 2.481 198 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 198 S C 1.773 176.317 174.600 -0.094 0.000 0.996 198 S CA 1.185 59.353 58.200 -0.054 0.000 0.942 198 S CB -0.147 63.036 63.200 -0.028 0.000 0.768 198 S HN 0.608 nan 8.310 nan 0.000 0.520 199 E N 0.099 120.211 120.200 -0.147 0.000 2.347 199 E HA -0.007 4.343 4.350 -0.000 0.000 0.196 199 E C 0.379 176.717 176.600 -0.437 0.000 1.008 199 E CA 0.347 56.550 56.400 -0.328 0.000 0.852 199 E CB -0.139 29.336 29.700 -0.375 0.000 0.783 199 E HN 0.530 nan 8.360 nan 0.000 0.505 200 C N 2.261 121.439 119.300 -0.202 0.000 2.225 200 C HA 0.239 4.699 4.460 -0.000 0.000 0.437 200 C C 1.188 176.153 174.990 -0.042 0.000 1.039 200 C CA -0.302 58.655 59.018 -0.101 0.000 1.406 200 C CB -2.263 25.462 27.740 -0.025 0.000 1.548 200 C HN 0.500 nan 8.230 nan 0.000 0.515 201 L N 3.691 124.875 121.223 -0.065 0.000 3.839 201 L HA -0.291 4.049 4.340 -0.000 0.000 0.416 201 L C 1.510 178.390 176.870 0.017 0.000 1.195 201 L CA 1.002 55.826 54.840 -0.026 0.000 0.946 201 L CB -1.572 40.483 42.059 -0.006 0.000 1.891 201 L HN 1.077 nan 8.230 nan 0.000 0.963 202 G N -1.315 107.482 108.800 -0.004 0.000 2.320 202 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.242 202 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.242 202 G C 0.106 175.079 174.900 0.122 0.000 1.033 202 G CA 0.558 45.679 45.100 0.035 0.000 0.620 202 G HN 0.766 nan 8.290 nan 0.000 0.517 203 H N -0.397 118.693 119.070 0.032 0.000 3.153 203 H HA 0.285 4.841 4.556 -0.000 0.000 0.323 203 H C -2.517 172.863 175.328 0.087 0.000 1.096 203 H CA -0.192 55.906 56.048 0.083 0.000 1.385 203 H CB 1.525 31.381 29.762 0.156 0.000 2.027 203 H HN -0.037 nan 8.280 nan 0.000 0.499 204 P HA -0.096 nan 4.420 nan 0.000 0.217 204 P C 1.729 179.133 177.300 0.173 0.000 1.148 204 P CA 1.123 64.275 63.100 0.087 0.000 0.828 204 P CB 0.313 32.003 31.700 -0.017 0.000 0.783 205 L N -1.522 119.907 121.223 0.343 0.000 2.376 205 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 205 L C 1.916 178.843 176.870 0.095 0.000 1.133 205 L CA 0.888 55.732 54.840 0.007 0.000 0.816 205 L CB -0.826 40.902 42.059 -0.552 0.000 0.933 205 L HN 0.036 nan 8.230 nan 0.000 0.449 206 N N 0.876 119.750 118.700 0.291 0.000 2.142 206 N HA -0.131 4.609 4.740 -0.000 0.000 0.186 206 N C 1.992 177.628 175.510 0.210 0.000 1.023 206 N CA 1.512 54.717 53.050 0.258 0.000 0.852 206 N CB -0.197 38.424 38.487 0.223 0.000 0.998 206 N HN 0.289 nan 8.380 nan 0.000 0.424 207 A N 1.085 124.006 122.820 0.167 0.000 1.902 207 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 207 A C 2.373 180.089 177.584 0.221 0.000 1.181 207 A CA 2.011 54.152 52.037 0.172 0.000 0.623 207 A CB -0.872 18.191 19.000 0.105 0.000 0.818 207 A HN 0.317 nan 8.150 nan 0.000 0.443 208 A N -0.638 122.255 122.820 0.122 0.000 1.902 208 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 208 A C 2.253 179.871 177.584 0.057 0.000 1.181 208 A CA 1.824 53.898 52.037 0.061 0.000 0.623 208 A CB -0.934 18.049 19.000 -0.028 0.000 0.818 208 A HN 0.380 nan 8.150 nan 0.000 0.443 209 V N -1.998 117.959 119.914 0.070 0.000 2.261 209 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 209 V C 2.179 178.336 176.094 0.105 0.000 1.047 209 V CA 1.958 64.296 62.300 0.063 0.000 1.015 209 V CB -1.037 30.848 31.823 0.103 0.000 0.642 209 V HN 0.870 nan 8.190 nan 0.000 0.446 210 W N 0.502 121.812 121.300 0.018 0.000 2.304 210 W HA -0.301 4.359 4.660 -0.000 0.000 0.315 210 W C 2.236 178.756 176.519 0.001 0.000 1.233 210 W CA 2.312 59.672 57.345 0.025 0.000 1.261 210 W CB -0.424 29.069 29.460 0.055 0.000 1.150 210 W HN 0.235 nan 8.180 nan 0.000 0.494 211 L N 1.577 122.913 121.223 0.189 0.000 2.017 211 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 211 L C 2.543 179.249 176.870 -0.273 0.000 1.073 211 L CA 2.931 57.718 54.840 -0.089 0.000 0.745 211 L CB -1.528 40.608 42.059 0.128 0.000 0.894 211 L HN 0.083 nan 8.230 nan 0.000 0.432 212 A N -0.370 122.356 122.820 -0.155 0.000 1.917 212 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 212 A C 2.425 179.881 177.584 -0.213 0.000 1.182 212 A CA 2.083 54.021 52.037 -0.165 0.000 0.633 212 A CB -0.591 18.346 19.000 -0.105 0.000 0.819 212 A HN 0.541 nan 8.150 nan 0.000 0.448 213 R N -0.767 119.590 120.500 -0.238 0.000 2.062 213 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 213 R C 2.304 178.402 176.300 -0.338 0.000 1.136 213 R CA 1.283 57.233 56.100 -0.249 0.000 0.948 213 R CB -0.299 29.866 30.300 -0.225 0.000 0.845 213 R HN 0.310 nan 8.270 nan 0.000 0.430 214 K N 0.393 120.470 120.400 -0.539 0.000 2.034 214 K HA -0.165 4.155 4.320 -0.000 0.000 0.214 214 K C 2.065 178.406 176.600 -0.433 0.000 1.051 214 K CA 1.546 57.492 56.287 -0.569 0.000 0.931 214 K CB -0.181 31.789 32.500 -0.883 0.000 0.715 214 K HN 0.133 nan 8.250 nan 0.000 0.446 215 M N 0.024 119.349 119.600 -0.457 0.000 2.108 215 M HA -0.133 4.347 4.480 -0.000 0.000 0.261 215 M C 2.344 178.495 176.300 -0.248 0.000 1.066 215 M CA 1.543 56.614 55.300 -0.382 0.000 1.107 215 M CB -1.318 31.064 32.600 -0.364 0.000 1.356 215 M HN 0.126 nan 8.290 nan 0.000 0.406 216 A N 0.240 122.930 122.820 -0.216 0.000 1.902 216 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 216 A C 2.406 179.906 177.584 -0.140 0.000 1.181 216 A CA 2.377 54.322 52.037 -0.154 0.000 0.623 216 A CB -0.902 18.017 19.000 -0.134 0.000 0.818 216 A HN 0.610 nan 8.150 nan 0.000 0.443 217 S N -1.198 114.404 115.700 -0.163 0.000 2.489 217 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 217 S C 1.372 175.897 174.600 -0.126 0.000 0.995 217 S CA 0.952 59.072 58.200 -0.133 0.000 0.934 217 S CB -0.250 62.867 63.200 -0.139 0.000 0.771 217 S HN 0.176 nan 8.310 nan 0.000 0.522 218 L N 1.702 122.833 121.223 -0.153 0.000 2.599 218 L HA 0.388 4.728 4.340 -0.000 0.000 0.230 218 L C 1.872 178.680 176.870 -0.104 0.000 1.141 218 L CA 0.759 55.520 54.840 -0.132 0.000 0.877 218 L CB -1.075 40.890 42.059 -0.156 0.000 1.009 218 L HN 0.612 nan 8.230 nan 0.000 0.447 219 G N -0.041 108.700 108.800 -0.097 0.000 2.153 219 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.252 219 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.252 219 G C 0.363 175.224 174.900 -0.066 0.000 0.994 219 G CA 0.317 45.373 45.100 -0.072 0.000 0.698 219 G HN 0.505 nan 8.290 nan 0.000 0.521 220 E N 0.597 120.743 120.200 -0.090 0.000 3.406 220 E HA 0.286 4.636 4.350 -0.000 0.000 0.210 220 E C -2.716 173.817 176.600 -0.113 0.000 1.167 220 E CA -1.959 54.393 56.400 -0.081 0.000 1.132 220 E CB 1.270 30.929 29.700 -0.067 0.000 1.309 220 E HN 0.292 nan 8.360 nan 0.000 0.424 221 P HA -0.053 nan 4.420 nan 0.000 0.267 221 P C 0.074 177.313 177.300 -0.102 0.000 1.200 221 P CA 0.014 63.050 63.100 -0.108 0.000 0.772 221 P CB 0.679 32.330 31.700 -0.080 0.000 0.855 222 L N 2.899 124.053 121.223 -0.115 0.000 2.525 222 L HA 0.059 4.399 4.340 -0.000 0.000 0.278 222 L C 1.400 178.230 176.870 -0.067 0.000 1.218 222 L CA 0.428 55.210 54.840 -0.096 0.000 0.878 222 L CB -0.136 41.863 42.059 -0.100 0.000 1.127 222 L HN 0.307 nan 8.230 nan 0.000 0.492 223 R N 1.126 121.595 120.500 -0.052 0.000 2.598 223 R HA 0.268 4.608 4.340 -0.000 0.000 0.279 223 R C 0.002 176.287 176.300 -0.025 0.000 0.984 223 R CA -0.742 55.337 56.100 -0.035 0.000 0.999 223 R CB 1.501 31.786 30.300 -0.026 0.000 1.114 223 R HN 0.592 nan 8.270 nan 0.000 0.493 224 T N -0.410 114.133 114.554 -0.018 0.000 2.933 224 T HA 0.127 4.477 4.350 -0.000 0.000 0.306 224 T C 1.259 175.961 174.700 0.005 0.000 1.045 224 T CA 1.438 63.533 62.100 -0.009 0.000 1.143 224 T CB 0.186 69.049 68.868 -0.008 0.000 1.003 224 T HN 0.802 nan 8.240 nan 0.000 0.540 225 G N 3.831 112.641 108.800 0.018 0.000 2.241 225 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 225 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 225 G C -0.028 174.892 174.900 0.034 0.000 0.998 225 G CA 0.114 45.237 45.100 0.038 0.000 0.621 225 G HN 0.837 nan 8.290 nan 0.000 0.519 226 D N 0.300 120.706 120.400 0.010 0.000 2.449 226 D HA 0.397 5.037 4.640 -0.000 0.000 0.236 226 D C 0.581 176.883 176.300 0.003 0.000 1.149 226 D CA 0.200 54.198 54.000 -0.004 0.000 0.878 226 D CB 1.137 41.918 40.800 -0.031 0.000 1.198 226 D HN 0.457 nan 8.370 nan 0.000 0.446 227 I N 1.939 122.503 120.570 -0.010 0.000 2.392 227 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 227 I C -0.750 175.330 176.117 -0.063 0.000 0.985 227 I CA -0.620 60.667 61.300 -0.021 0.000 1.221 227 I CB 0.731 38.719 38.000 -0.020 0.000 1.366 227 I HN 0.202 nan 8.210 nan 0.000 0.467 228 I N 7.959 128.499 120.570 -0.049 0.000 2.418 228 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 228 I C -0.817 175.270 176.117 -0.051 0.000 1.008 228 I CA -0.586 60.685 61.300 -0.048 0.000 1.104 228 I CB 1.662 39.650 38.000 -0.020 0.000 1.264 228 I HN 0.387 nan 8.210 nan 0.000 0.438 229 L N 6.000 127.180 121.223 -0.071 0.000 2.260 229 L HA 0.237 4.577 4.340 -0.000 0.000 0.289 229 L C 1.362 178.239 176.870 0.011 0.000 1.057 229 L CA -0.226 54.584 54.840 -0.050 0.000 0.811 229 L CB 1.197 43.199 42.059 -0.095 0.000 1.184 229 L HN 0.705 nan 8.230 nan 0.000 0.429 230 T N -1.162 113.407 114.554 0.024 0.000 3.129 230 T HA 0.360 4.710 4.350 -0.000 0.000 0.251 230 T C 0.776 175.510 174.700 0.057 0.000 1.117 230 T CA 0.208 62.337 62.100 0.047 0.000 1.034 230 T CB 0.167 69.058 68.868 0.039 0.000 0.968 230 T HN 0.869 nan 8.240 nan 0.000 0.526 231 G N 0.462 109.296 108.800 0.055 0.000 2.459 231 G HA2 0.404 4.364 3.960 -0.000 0.000 0.685 231 G HA3 0.404 4.364 3.960 -0.000 0.000 0.685 231 G C -0.411 174.541 174.900 0.087 0.000 1.303 231 G CA -0.670 44.472 45.100 0.072 0.000 0.907 231 G HN 0.852 nan 8.290 nan 0.000 0.632 232 A N -0.089 122.798 122.820 0.110 0.000 2.488 232 A HA 0.604 4.924 4.320 -0.000 0.000 0.249 232 A C 1.517 179.247 177.584 0.244 0.000 1.083 232 A CA 0.482 52.588 52.037 0.116 0.000 0.768 232 A CB 0.241 19.242 19.000 0.001 0.000 1.017 232 A HN 1.286 nan 8.150 nan 0.000 0.496 233 L N 2.184 123.497 121.223 0.150 0.000 2.375 233 L HA 0.255 4.595 4.340 -0.000 0.000 0.215 233 L C 1.313 178.283 176.870 0.167 0.000 1.108 233 L CA 0.858 55.775 54.840 0.128 0.000 0.830 233 L CB -0.110 41.990 42.059 0.069 0.000 0.959 233 L HN 0.837 nan 8.230 nan 0.000 0.457 234 G N -1.423 107.471 108.800 0.157 0.000 2.649 234 G HA2 0.481 4.441 3.960 -0.000 0.000 0.290 234 G HA3 0.481 4.441 3.960 -0.000 0.000 0.290 234 G C -3.006 171.895 174.900 0.000 0.000 1.426 234 G CA -0.836 44.340 45.100 0.126 0.000 0.794 234 G HN -0.352 nan 8.290 nan 0.000 0.483 235 P HA 0.244 nan 4.420 nan 0.000 0.268 235 P C 0.499 177.733 177.300 -0.111 0.000 1.205 235 P CA -0.175 62.852 63.100 -0.120 0.000 0.771 235 P CB 0.570 32.224 31.700 -0.076 0.000 0.858 236 M N 2.417 121.918 119.600 -0.164 0.000 2.226 236 M HA 0.486 4.966 4.480 -0.000 0.000 0.324 236 M C -0.212 175.986 176.300 -0.170 0.000 1.112 236 M CA -0.530 54.664 55.300 -0.176 0.000 1.176 236 M CB 0.721 33.179 32.600 -0.235 0.000 1.430 236 M HN 0.156 nan 8.290 nan 0.000 0.462 237 V N 0.185 120.000 119.914 -0.165 0.000 2.962 237 V HA 0.928 5.048 4.120 -0.000 0.000 0.313 237 V C -0.316 175.687 176.094 -0.151 0.000 1.099 237 V CA -0.674 61.559 62.300 -0.112 0.000 0.971 237 V CB 1.499 33.336 31.823 0.024 0.000 1.028 237 V HN 1.212 nan 8.190 nan 0.000 0.430 238 A N 3.435 126.195 122.820 -0.100 0.000 2.425 238 A HA 0.643 4.963 4.320 -0.000 0.000 0.249 238 A C -0.046 177.537 177.584 -0.002 0.000 1.084 238 A CA -0.194 51.786 52.037 -0.094 0.000 0.781 238 A CB 0.405 19.365 19.000 -0.068 0.000 1.019 238 A HN 1.442 nan 8.150 nan 0.000 0.490 239 V N 3.574 123.449 119.914 -0.065 0.000 2.439 239 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 239 V C 0.088 176.236 176.094 0.090 0.000 1.039 239 V CA -0.431 61.833 62.300 -0.060 0.000 0.913 239 V CB 1.086 32.613 31.823 -0.493 0.000 0.983 239 V HN 1.015 nan 8.190 nan 0.000 0.460 240 N N 2.000 120.732 118.700 0.054 0.000 2.362 240 N HA 0.719 5.459 4.740 -0.000 0.000 0.299 240 N C -0.229 175.071 175.510 -0.349 0.000 1.170 240 N CA -0.685 52.312 53.050 -0.089 0.000 0.825 240 N CB 1.408 39.832 38.487 -0.104 0.000 1.299 240 N HN 0.855 nan 8.380 nan 0.000 0.502 241 A N 0.390 122.619 122.820 -0.985 0.000 2.584 241 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 241 A C 1.508 178.924 177.584 -0.280 0.000 1.043 241 A CA 0.965 52.486 52.037 -0.861 0.000 0.756 241 A CB -1.113 17.370 19.000 -0.862 0.000 0.963 241 A HN 1.043 nan 8.150 nan 0.000 0.511 242 G N 1.978 110.734 108.800 -0.075 0.000 2.234 242 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 242 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 242 G C 0.047 174.967 174.900 0.032 0.000 0.987 242 G CA 0.427 45.523 45.100 -0.006 0.000 0.625 242 G HN 0.906 nan 8.290 nan 0.000 0.532 243 D N 0.397 120.830 120.400 0.056 0.000 2.488 243 D HA 0.337 4.977 4.640 -0.000 0.000 0.238 243 D C 0.806 177.172 176.300 0.110 0.000 1.138 243 D CA 0.330 54.333 54.000 0.004 0.000 0.873 243 D CB 0.577 41.374 40.800 -0.004 0.000 1.183 243 D HN 0.476 nan 8.370 nan 0.000 0.458 244 R N 2.867 123.310 120.500 -0.094 0.000 2.310 244 R HA 0.321 4.661 4.340 -0.000 0.000 0.324 244 R C -1.196 175.005 176.300 -0.166 0.000 0.955 244 R CA -0.546 55.543 56.100 -0.019 0.000 0.830 244 R CB 0.339 30.626 30.300 -0.021 0.000 1.154 244 R HN 0.197 nan 8.270 nan 0.000 0.458 245 F N 2.061 122.086 119.950 0.126 0.000 2.450 245 F HA 0.354 4.881 4.527 -0.000 0.000 0.332 245 F C 0.191 176.030 175.800 0.065 0.000 1.093 245 F CA -0.474 57.590 58.000 0.107 0.000 1.003 245 F CB 1.978 41.071 39.000 0.156 0.000 1.151 245 F HN 0.497 nan 8.300 nan 0.000 0.474 246 E N 1.998 122.339 120.200 0.235 0.000 2.278 246 E HA 0.740 5.090 4.350 -0.000 0.000 0.272 246 E C -1.834 174.858 176.600 0.154 0.000 0.890 246 E CA -0.745 55.738 56.400 0.138 0.000 0.770 246 E CB 1.653 31.412 29.700 0.098 0.000 1.212 246 E HN 0.711 nan 8.360 nan 0.000 0.415 247 A N 4.438 127.297 122.820 0.066 0.000 2.350 247 A HA 0.597 4.917 4.320 -0.000 0.000 0.324 247 A C -1.272 176.284 177.584 -0.046 0.000 1.118 247 A CA -0.620 51.470 52.037 0.089 0.000 0.783 247 A CB 0.995 20.045 19.000 0.083 0.000 1.236 247 A HN 0.728 nan 8.150 nan 0.000 0.457 248 H N 1.551 120.654 119.070 0.054 0.000 2.505 248 H HA 0.459 5.015 4.556 0.000 0.000 0.338 248 H C -1.265 174.087 175.328 0.040 0.000 1.057 248 H CA -0.195 55.879 56.048 0.043 0.000 1.202 248 H CB 1.640 31.424 29.762 0.037 0.000 1.466 248 H HN 0.495 nan 8.280 nan 0.000 0.499 249 I N 2.545 123.185 120.570 0.117 0.000 2.382 249 I HA 0.052 4.222 4.170 -0.000 0.000 0.286 249 I C 0.608 176.774 176.117 0.083 0.000 1.002 249 I CA -0.396 60.956 61.300 0.085 0.000 1.135 249 I CB 1.766 39.800 38.000 0.056 0.000 1.288 249 I HN 0.449 nan 8.210 nan 0.000 0.448 250 E N 5.138 125.383 120.200 0.076 0.000 2.480 250 E HA 0.080 4.430 4.350 -0.000 0.000 0.258 250 E C 1.170 177.804 176.600 0.057 0.000 0.984 250 E CA 1.122 57.561 56.400 0.066 0.000 0.930 250 E CB 0.481 30.212 29.700 0.051 0.000 0.936 250 E HN 0.951 nan 8.360 nan 0.000 0.466 251 G N 3.868 112.704 108.800 0.060 0.000 2.205 251 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.261 251 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.261 251 G C 0.715 175.652 174.900 0.062 0.000 0.980 251 G CA 0.531 45.666 45.100 0.057 0.000 0.632 251 G HN 0.601 nan 8.290 nan 0.000 0.533 252 I N -0.601 120.006 120.570 0.061 0.000 3.518 252 I HA 0.582 4.752 4.170 -0.000 0.000 0.260 252 I C 1.581 177.729 176.117 0.051 0.000 1.148 252 I CA 1.139 62.475 61.300 0.060 0.000 1.440 252 I CB 0.772 38.805 38.000 0.056 0.000 1.485 252 I HN 0.736 nan 8.210 nan 0.000 0.456 253 G N 0.154 108.980 108.800 0.044 0.000 2.398 253 G HA2 0.308 4.268 3.960 -0.000 0.000 0.251 253 G HA3 0.308 4.268 3.960 -0.000 0.000 0.251 253 G C -1.422 173.467 174.900 -0.019 0.000 1.277 253 G CA 0.093 45.206 45.100 0.022 0.000 0.927 253 G HN 0.373 nan 8.290 nan 0.000 0.477 254 S N -1.531 114.123 115.700 -0.076 0.000 2.556 254 S HA 0.848 5.318 4.470 -0.000 0.000 0.271 254 S C -0.984 173.543 174.600 -0.123 0.000 1.135 254 S CA -0.074 58.011 58.200 -0.192 0.000 0.858 254 S CB 1.810 64.727 63.200 -0.472 0.000 1.114 254 S HN 1.930 nan 8.310 nan 0.000 0.468 255 V N -0.311 119.537 119.914 -0.111 0.000 2.876 255 V HA 1.006 5.126 4.120 -0.000 0.000 0.312 255 V C -0.058 176.021 176.094 -0.026 0.000 1.085 255 V CA -0.649 61.626 62.300 -0.042 0.000 0.945 255 V CB 1.076 32.902 31.823 0.005 0.000 1.017 255 V HN 1.510 nan 8.190 nan 0.000 0.428 256 A N 2.043 124.860 122.820 -0.005 0.000 2.475 256 A HA 1.070 5.390 4.320 -0.000 0.000 0.301 256 A C -0.474 177.120 177.584 0.017 0.000 1.059 256 A CA -0.215 51.837 52.037 0.025 0.000 0.710 256 A CB 2.002 21.008 19.000 0.008 0.000 1.288 256 A HN 2.205 nan 8.150 nan 0.000 0.408 257 A N 0.690 123.537 122.820 0.045 0.000 2.549 257 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 257 A C -0.538 177.029 177.584 -0.028 0.000 1.061 257 A CA -0.427 51.571 52.037 -0.065 0.000 0.690 257 A CB 1.424 20.327 19.000 -0.161 0.000 1.287 257 A HN 1.014 nan 8.150 nan 0.000 0.402 258 T N 1.373 115.832 114.554 -0.159 0.000 2.841 258 T HA 0.643 4.993 4.350 -0.000 0.000 0.283 258 T C -0.894 173.682 174.700 -0.208 0.000 1.000 258 T CA -0.048 62.020 62.100 -0.053 0.000 0.977 258 T CB 0.627 69.483 68.868 -0.021 0.000 0.979 258 T HN 0.343 nan 8.240 nan 0.000 0.446 259 F N 2.084 122.081 119.950 0.079 0.000 2.404 259 F HA 0.477 5.004 4.527 -0.000 0.000 0.339 259 F C 1.521 177.357 175.800 0.061 0.000 1.105 259 F CA -0.700 57.360 58.000 0.100 0.000 1.087 259 F CB 1.330 40.464 39.000 0.223 0.000 1.143 259 F HN 0.679 nan 8.300 nan 0.000 0.491 260 S N 1.473 117.304 115.700 0.217 0.000 2.562 260 S HA 0.456 4.926 4.470 -0.000 0.000 0.256 260 S C 0.142 174.804 174.600 0.105 0.000 1.248 260 S CA -0.693 57.585 58.200 0.129 0.000 0.988 260 S CB 0.415 63.683 63.200 0.114 0.000 1.035 260 S HN 0.532 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.737 115.700 0.061 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.202 58.200 0.004 0.000 1.107 261 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517