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 1mas_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKKIILDCDP GLDDAVAILL AHGNPEIELL AITTVVGNQT LAKVTRNAQL DATA SEQUENCE VADIAGITGV PIAAGCDKPL VRKIMTXXXX XXESGMGTVA YPAEFKNKVD DATA SEQUENCE ERHAVNLIID LVMSHEPKTI TLVPTGGLTN IAMAARLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHEGNA TSVAEFNIII DPEAAHIVFN ESWQVTMVGL DLTHQALATP DATA SEQUENCE PILQRVKEVD TNPARFMLEI MDYYTKIYQS NRYMAAAAVH DPCAVAYVID DATA SEQUENCE PSVMTTERVP VDIELTGKLT LGMTVADFRN PRPEHCHTQV AVKLDFEKFW DATA SEQUENCE GLVLDALERI GDPQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.012 0.000 1.274 2 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 2 A CB 0.000 19.001 19.000 0.001 0.000 0.831 3 K N 0.942 121.333 120.400 -0.015 0.000 4.868 3 K HA -0.131 4.134 4.320 -0.092 0.000 0.314 3 K C -1.023 175.565 176.600 -0.021 0.000 0.932 3 K CA 1.152 57.426 56.287 -0.021 0.000 0.998 3 K CB -1.120 31.363 32.500 -0.030 0.000 1.704 3 K HN 0.632 nan 8.250 nan 0.000 0.426 4 K N 3.044 123.430 120.400 -0.024 0.000 2.234 4 K HA 0.538 4.803 4.320 -0.092 0.000 0.282 4 K C 0.651 177.221 176.600 -0.051 0.000 1.039 4 K CA -0.519 55.746 56.287 -0.037 0.000 0.928 4 K CB 0.873 33.343 32.500 -0.051 0.000 1.039 4 K HN 0.471 nan 8.250 nan 0.000 0.470 5 I N -1.143 119.397 120.570 -0.050 0.000 3.264 5 I HA 0.590 4.705 4.170 -0.092 0.000 0.315 5 I C -1.125 174.956 176.117 -0.059 0.000 1.154 5 I CA -1.454 59.814 61.300 -0.053 0.000 0.962 5 I CB 1.851 39.830 38.000 -0.035 0.000 1.265 5 I HN 0.468 nan 8.210 nan 0.000 0.463 6 I N 3.113 123.648 120.570 -0.058 0.000 2.468 6 I HA 0.307 4.422 4.170 -0.092 0.000 0.285 6 I C -1.316 174.775 176.117 -0.044 0.000 1.039 6 I CA -0.636 60.632 61.300 -0.052 0.000 1.074 6 I CB 2.124 40.090 38.000 -0.057 0.000 1.228 6 I HN 0.392 nan 8.210 nan 0.000 0.436 7 L N 6.507 127.710 121.223 -0.033 0.000 2.259 7 L HA 0.375 4.660 4.340 -0.092 0.000 0.288 7 L C -0.463 176.390 176.870 -0.028 0.000 1.051 7 L CA 0.120 54.944 54.840 -0.027 0.000 0.824 7 L CB 0.711 42.761 42.059 -0.014 0.000 1.206 7 L HN 0.453 nan 8.230 nan 0.000 0.429 8 D N 4.417 124.799 120.400 -0.029 0.000 2.317 8 D HA 0.529 5.114 4.640 -0.092 0.000 0.234 8 D C -0.652 175.638 176.300 -0.017 0.000 1.112 8 D CA -0.154 53.832 54.000 -0.023 0.000 0.840 8 D CB 0.506 41.294 40.800 -0.020 0.000 1.078 8 D HN 0.713 nan 8.370 nan 0.000 0.486 9 C N 2.191 121.481 119.300 -0.017 0.000 3.323 9 C HA 0.760 5.165 4.460 -0.092 0.000 0.324 9 C C -1.415 173.566 174.990 -0.014 0.000 1.428 9 C CA -0.917 58.095 59.018 -0.012 0.000 1.368 9 C CB 1.711 29.447 27.740 -0.008 0.000 1.731 9 C HN 0.639 nan 8.230 nan 0.000 0.455 10 D N -1.148 119.245 120.400 -0.011 0.000 2.613 10 D HA 0.310 4.895 4.640 -0.092 0.000 0.312 10 D C -2.883 173.411 176.300 -0.011 0.000 1.202 10 D CA -1.354 52.639 54.000 -0.012 0.000 0.825 10 D CB -0.039 40.755 40.800 -0.011 0.000 1.113 10 D HN 0.389 nan 8.370 nan 0.000 0.502 11 P HA 0.193 nan 4.420 nan 0.000 0.249 11 P C 0.486 177.797 177.300 0.019 0.000 1.140 11 P CA 0.658 63.768 63.100 0.017 0.000 0.803 11 P CB 0.568 32.289 31.700 0.036 0.000 0.745 12 G N 2.011 110.792 108.800 -0.032 0.000 3.211 12 G HA2 0.315 4.220 3.960 -0.092 0.000 0.262 12 G HA3 0.315 4.220 3.960 -0.092 0.000 0.262 12 G C 0.538 175.347 174.900 -0.151 0.000 1.352 12 G CA -0.870 44.150 45.100 -0.134 0.000 1.004 12 G HN 0.448 nan 8.290 nan 0.000 0.559 13 L N -0.317 120.692 121.223 -0.357 0.000 1.965 13 L HA -0.216 4.068 4.340 -0.092 0.000 0.226 13 L C 2.464 179.340 176.870 0.009 0.000 1.083 13 L CA 2.541 57.298 54.840 -0.139 0.000 0.790 13 L CB -0.258 41.725 42.059 -0.127 0.000 0.898 13 L HN 0.491 nan 8.230 nan 0.000 0.439 14 D N -0.226 120.183 120.400 0.015 0.000 2.123 14 D HA -0.194 4.391 4.640 -0.092 0.000 0.196 14 D C 1.721 178.058 176.300 0.061 0.000 0.992 14 D CA 1.649 55.690 54.000 0.069 0.000 0.833 14 D CB -0.379 40.477 40.800 0.093 0.000 0.954 14 D HN 0.494 nan 8.370 nan 0.000 0.455 15 D N 0.313 120.736 120.400 0.037 0.000 2.144 15 D HA -0.077 4.508 4.640 -0.092 0.000 0.199 15 D C 1.992 178.332 176.300 0.067 0.000 0.984 15 D CA 1.431 55.455 54.000 0.040 0.000 0.834 15 D CB -0.188 40.624 40.800 0.020 0.000 0.955 15 D HN 0.174 nan 8.370 nan 0.000 0.465 16 A N 0.422 123.299 122.820 0.095 0.000 1.883 16 A HA -0.168 4.097 4.320 -0.092 0.000 0.217 16 A C 2.375 180.051 177.584 0.152 0.000 1.186 16 A CA 1.279 53.410 52.037 0.156 0.000 0.624 16 A CB -0.876 18.265 19.000 0.236 0.000 0.822 16 A HN 0.156 nan 8.150 nan 0.000 0.444 17 V N -0.181 119.811 119.914 0.130 0.000 2.307 17 V HA -0.227 3.838 4.120 -0.092 0.000 0.245 17 V C 3.068 179.218 176.094 0.093 0.000 1.045 17 V CA 1.865 64.237 62.300 0.121 0.000 1.024 17 V CB -1.312 30.582 31.823 0.119 0.000 0.651 17 V HN 0.626 nan 8.190 nan 0.000 0.449 18 A N 0.042 122.910 122.820 0.081 0.000 1.917 18 A HA -0.230 4.035 4.320 -0.092 0.000 0.219 18 A C 2.174 179.796 177.584 0.063 0.000 1.182 18 A CA 2.207 54.282 52.037 0.064 0.000 0.633 18 A CB -0.614 18.416 19.000 0.051 0.000 0.819 18 A HN 0.530 nan 8.150 nan 0.000 0.448 19 I N -0.517 120.095 120.570 0.071 0.000 2.315 19 I HA -0.235 3.880 4.170 -0.092 0.000 0.248 19 I C 2.371 178.550 176.117 0.104 0.000 1.117 19 I CA 0.881 62.223 61.300 0.070 0.000 1.404 19 I CB -0.282 37.751 38.000 0.055 0.000 1.071 19 I HN 0.304 nan 8.210 nan 0.000 0.419 20 L N -0.178 121.115 121.223 0.116 0.000 1.994 20 L HA -0.233 4.052 4.340 -0.092 0.000 0.208 20 L C 2.595 179.524 176.870 0.098 0.000 1.071 20 L CA 1.058 55.979 54.840 0.135 0.000 0.745 20 L CB -0.677 41.466 42.059 0.140 0.000 0.892 20 L HN 0.278 nan 8.230 nan 0.000 0.431 21 L N 0.444 121.703 121.223 0.059 0.000 1.990 21 L HA -0.213 4.072 4.340 -0.092 0.000 0.213 21 L C 2.632 179.511 176.870 0.016 0.000 1.072 21 L CA 2.227 57.076 54.840 0.015 0.000 0.755 21 L CB -0.957 41.102 42.059 -0.000 0.000 0.889 21 L HN 0.170 nan 8.230 nan 0.000 0.432 22 A N -1.202 121.643 122.820 0.041 0.000 1.865 22 A HA -0.337 3.928 4.320 -0.092 0.000 0.217 22 A C 2.361 179.981 177.584 0.060 0.000 1.191 22 A CA 2.034 54.096 52.037 0.041 0.000 0.623 22 A CB -1.234 17.795 19.000 0.048 0.000 0.826 22 A HN 0.795 nan 8.150 nan 0.000 0.444 23 H N -0.473 118.597 119.070 0.000 0.000 2.353 23 H HA -0.000 4.501 4.556 -0.092 0.000 0.300 23 H C 2.105 177.432 175.328 -0.002 0.000 1.090 23 H CA 2.010 58.057 56.048 -0.001 0.000 1.327 23 H CB -0.683 29.081 29.762 0.002 0.000 1.383 23 H HN 0.313 nan 8.280 nan 0.000 0.508 24 G N 0.242 108.927 108.800 -0.192 0.000 2.421 24 G HA2 -0.224 3.681 3.960 -0.092 0.000 0.217 24 G HA3 -0.224 3.681 3.960 -0.092 0.000 0.217 24 G C 0.874 175.685 174.900 -0.149 0.000 1.143 24 G CA 0.164 45.128 45.100 -0.226 0.000 0.784 24 G HN 0.504 nan 8.290 nan 0.000 0.541 25 N N 1.255 119.900 118.700 -0.091 0.000 2.475 25 N HA 0.092 4.777 4.740 -0.092 0.000 0.267 25 N C -1.582 173.886 175.510 -0.069 0.000 1.169 25 N CA -1.241 51.767 53.050 -0.070 0.000 0.947 25 N CB 2.036 40.493 38.487 -0.050 0.000 1.061 25 N HN -0.059 nan 8.380 nan 0.000 0.466 26 P HA 0.015 nan 4.420 nan 0.000 0.230 26 P C 0.091 177.368 177.300 -0.039 0.000 1.158 26 P CA 1.017 64.085 63.100 -0.053 0.000 0.769 26 P CB 0.354 32.026 31.700 -0.047 0.000 0.807 27 E N -1.126 119.051 120.200 -0.038 0.000 2.479 27 E HA 0.144 4.439 4.350 -0.092 0.000 0.193 27 E C 0.242 176.826 176.600 -0.028 0.000 1.049 27 E CA 0.014 56.395 56.400 -0.032 0.000 0.870 27 E CB -0.107 29.571 29.700 -0.037 0.000 0.944 27 E HN 0.231 nan 8.360 nan 0.000 0.492 28 I N 0.783 121.337 120.570 -0.026 0.000 2.460 28 I HA 0.158 4.273 4.170 -0.092 0.000 0.298 28 I C -0.262 175.850 176.117 -0.008 0.000 0.989 28 I CA -0.389 60.901 61.300 -0.017 0.000 1.173 28 I CB 1.798 39.791 38.000 -0.011 0.000 1.338 28 I HN -0.189 nan 8.210 nan 0.000 0.456 29 E N 6.202 126.399 120.200 -0.005 0.000 2.149 29 E HA 0.329 4.624 4.350 -0.092 0.000 0.255 29 E C -1.102 175.499 176.600 0.001 0.000 0.888 29 E CA -0.543 55.859 56.400 0.004 0.000 0.742 29 E CB 0.977 30.678 29.700 0.002 0.000 1.164 29 E HN 0.515 nan 8.360 nan 0.000 0.422 30 L N 6.480 127.715 121.223 0.019 0.000 2.485 30 L HA 0.075 4.360 4.340 -0.092 0.000 0.279 30 L C 1.003 177.870 176.870 -0.005 0.000 1.124 30 L CA 0.026 54.872 54.840 0.011 0.000 0.888 30 L CB 0.447 42.528 42.059 0.036 0.000 1.217 30 L HN 0.750 nan 8.230 nan 0.000 0.464 31 L N 4.495 125.700 121.223 -0.031 0.000 2.209 31 L HA 0.210 4.495 4.340 -0.092 0.000 0.207 31 L C 0.774 177.625 176.870 -0.032 0.000 1.094 31 L CA 0.446 55.260 54.840 -0.042 0.000 0.790 31 L CB -0.120 41.878 42.059 -0.103 0.000 0.932 31 L HN 0.718 nan 8.230 nan 0.000 0.447 32 A N -0.413 122.387 122.820 -0.035 0.000 2.601 32 A HA 0.654 4.919 4.320 -0.092 0.000 0.291 32 A C -1.441 176.122 177.584 -0.035 0.000 1.075 32 A CA -0.476 51.541 52.037 -0.033 0.000 0.671 32 A CB 1.227 20.208 19.000 -0.032 0.000 1.277 32 A HN -0.004 nan 8.150 nan 0.000 0.417 33 I N 1.894 122.438 120.570 -0.042 0.000 2.382 33 I HA 0.495 4.610 4.170 -0.092 0.000 0.286 33 I C 0.051 176.137 176.117 -0.052 0.000 1.002 33 I CA -0.301 60.972 61.300 -0.046 0.000 1.135 33 I CB 2.243 40.209 38.000 -0.056 0.000 1.288 33 I HN 0.769 nan 8.210 nan 0.000 0.448 34 T N 0.615 115.141 114.554 -0.045 0.000 2.887 34 T HA 0.531 4.826 4.350 -0.092 0.000 0.288 34 T C -0.335 174.335 174.700 -0.050 0.000 1.021 34 T CA -0.718 61.352 62.100 -0.050 0.000 1.000 34 T CB 2.115 70.962 68.868 -0.034 0.000 1.034 34 T HN 0.369 nan 8.240 nan 0.000 0.467 35 T N 1.126 115.640 114.554 -0.067 0.000 2.918 35 T HA 0.721 5.016 4.350 -0.092 0.000 0.286 35 T C -1.226 173.442 174.700 -0.052 0.000 1.026 35 T CA -0.507 61.557 62.100 -0.061 0.000 1.031 35 T CB 1.470 70.290 68.868 -0.079 0.000 1.046 35 T HN 0.768 nan 8.240 nan 0.000 0.479 36 V N 3.869 123.766 119.914 -0.028 0.000 3.012 36 V HA 0.609 4.674 4.120 -0.092 0.000 0.307 36 V C -0.151 175.943 176.094 0.000 0.000 1.166 36 V CA -0.777 61.518 62.300 -0.008 0.000 0.974 36 V CB 2.206 34.036 31.823 0.012 0.000 1.040 36 V HN 0.759 nan 8.190 nan 0.000 0.428 37 V N 6.397 126.318 119.914 0.012 0.000 2.814 37 V HA 0.550 4.615 4.120 -0.092 0.000 0.307 37 V C 0.837 176.944 176.094 0.021 0.000 1.089 37 V CA 1.819 64.130 62.300 0.018 0.000 1.212 37 V CB 0.747 32.587 31.823 0.028 0.000 0.912 37 V HN 1.305 nan 8.190 nan 0.000 0.497 38 G N 3.991 112.801 108.800 0.017 0.000 3.187 38 G HA2 0.216 4.121 3.960 -0.092 0.000 0.175 38 G HA3 0.216 4.121 3.960 -0.092 0.000 0.175 38 G C 0.444 175.350 174.900 0.010 0.000 1.112 38 G CA 0.113 45.219 45.100 0.011 0.000 0.821 38 G HN 0.768 nan 8.290 nan 0.000 0.636 39 N N -0.021 118.669 118.700 -0.017 0.000 2.467 39 N HA 0.067 4.752 4.740 -0.092 0.000 0.184 39 N C 0.545 176.063 175.510 0.014 0.000 1.106 39 N CA 0.532 53.574 53.050 -0.014 0.000 0.892 39 N CB 0.286 38.728 38.487 -0.076 0.000 0.969 39 N HN 0.521 nan 8.380 nan 0.000 0.454 40 Q N -0.126 119.685 119.800 0.019 0.000 2.399 40 Q HA 0.320 4.605 4.340 -0.092 0.000 0.276 40 Q C -0.397 175.623 176.000 0.034 0.000 1.098 40 Q CA -0.924 54.902 55.803 0.038 0.000 0.827 40 Q CB 1.879 30.649 28.738 0.053 0.000 1.386 40 Q HN 0.304 nan 8.270 nan 0.000 0.443 41 T N -1.393 113.184 114.554 0.039 0.000 2.855 41 T HA 0.017 4.312 4.350 -0.092 0.000 0.314 41 T C 1.070 175.783 174.700 0.023 0.000 1.077 41 T CA -0.469 61.650 62.100 0.032 0.000 1.095 41 T CB 0.450 69.340 68.868 0.036 0.000 0.987 41 T HN 0.560 nan 8.240 nan 0.000 0.546 42 L N 2.185 123.415 121.223 0.013 0.000 2.079 42 L HA 0.032 4.317 4.340 -0.092 0.000 0.210 42 L C 2.705 179.567 176.870 -0.013 0.000 1.081 42 L CA 2.427 57.264 54.840 -0.005 0.000 0.752 42 L CB -1.482 40.570 42.059 -0.011 0.000 0.896 42 L HN 0.942 nan 8.230 nan 0.000 0.433 43 A N -0.628 122.192 122.820 -0.000 0.000 1.902 43 A HA -0.238 4.027 4.320 -0.092 0.000 0.217 43 A C 2.361 179.948 177.584 0.005 0.000 1.181 43 A CA 1.902 53.937 52.037 -0.004 0.000 0.623 43 A CB -0.587 18.421 19.000 0.014 0.000 0.818 43 A HN 0.455 nan 8.150 nan 0.000 0.443 44 K N -0.280 120.143 120.400 0.039 0.000 2.057 44 K HA -0.008 4.256 4.320 -0.092 0.000 0.206 44 K C 1.663 178.302 176.600 0.065 0.000 1.050 44 K CA 1.641 57.978 56.287 0.083 0.000 0.935 44 K CB -0.687 31.876 32.500 0.104 0.000 0.715 44 K HN 0.121 nan 8.250 nan 0.000 0.439 45 V N 0.796 120.729 119.914 0.032 0.000 2.407 45 V HA -0.256 3.809 4.120 -0.092 0.000 0.248 45 V C 1.943 178.017 176.094 -0.034 0.000 1.055 45 V CA 2.341 64.649 62.300 0.014 0.000 1.049 45 V CB -0.566 31.259 31.823 0.003 0.000 0.662 45 V HN 0.505 nan 8.190 nan 0.000 0.455 46 T N -0.696 113.816 114.554 -0.070 0.000 2.821 46 T HA -0.176 4.119 4.350 -0.092 0.000 0.267 46 T C 2.063 176.618 174.700 -0.241 0.000 1.046 46 T CA 1.384 63.401 62.100 -0.137 0.000 1.139 46 T CB -0.179 68.610 68.868 -0.131 0.000 0.871 46 T HN 0.394 nan 8.240 nan 0.000 0.454 47 R N 1.245 121.598 120.500 -0.245 0.000 2.081 47 R HA -0.009 4.275 4.340 -0.092 0.000 0.235 47 R C 2.465 178.491 176.300 -0.456 0.000 1.131 47 R CA 1.261 57.065 56.100 -0.492 0.000 0.960 47 R CB -0.244 29.785 30.300 -0.451 0.000 0.856 47 R HN 0.246 nan 8.270 nan 0.000 0.436 48 N N 0.522 119.157 118.700 -0.109 0.000 2.104 48 N HA -0.168 4.517 4.740 -0.092 0.000 0.190 48 N C 1.595 177.094 175.510 -0.018 0.000 1.024 48 N CA 1.723 54.826 53.050 0.088 0.000 0.853 48 N CB -0.424 38.157 38.487 0.157 0.000 1.008 48 N HN 0.263 nan 8.380 nan 0.000 0.424 49 A N 1.022 123.779 122.820 -0.105 0.000 1.877 49 A HA -0.181 4.084 4.320 -0.092 0.000 0.216 49 A C 2.159 179.610 177.584 -0.221 0.000 1.186 49 A CA 1.421 53.386 52.037 -0.120 0.000 0.620 49 A CB -0.727 18.198 19.000 -0.125 0.000 0.822 49 A HN 0.348 nan 8.150 nan 0.000 0.443 50 Q N -1.095 118.449 119.800 -0.427 0.000 2.077 50 Q HA -0.229 4.056 4.340 -0.092 0.000 0.206 50 Q C 2.098 177.831 176.000 -0.446 0.000 0.989 50 Q CA 1.662 57.067 55.803 -0.664 0.000 0.853 50 Q CB -0.417 27.442 28.738 -1.465 0.000 0.907 50 Q HN 0.600 nan 8.270 nan 0.000 0.418 51 L N 0.161 121.212 121.223 -0.286 0.000 2.012 51 L HA -0.193 4.092 4.340 -0.092 0.000 0.210 51 L C 2.107 178.959 176.870 -0.031 0.000 1.073 51 L CA 1.623 56.561 54.840 0.162 0.000 0.748 51 L CB -0.571 41.683 42.059 0.326 0.000 0.891 51 L HN 0.026 nan 8.230 nan 0.000 0.431 52 V N 0.171 120.047 119.914 -0.063 0.000 2.261 52 V HA -0.298 3.767 4.120 -0.092 0.000 0.246 52 V C 2.839 178.860 176.094 -0.122 0.000 1.047 52 V CA 1.671 63.906 62.300 -0.108 0.000 1.015 52 V CB -1.764 30.077 31.823 0.031 0.000 0.642 52 V HN 0.621 nan 8.190 nan 0.000 0.446 53 A N 0.413 123.163 122.820 -0.116 0.000 1.915 53 A HA -0.370 3.895 4.320 -0.092 0.000 0.220 53 A C 1.960 179.472 177.584 -0.119 0.000 1.198 53 A CA 2.674 54.629 52.037 -0.137 0.000 0.647 53 A CB -0.901 18.012 19.000 -0.144 0.000 0.825 53 A HN 0.571 nan 8.150 nan 0.000 0.456 54 D N -0.527 119.831 120.400 -0.069 0.000 2.084 54 D HA -0.094 4.491 4.640 -0.092 0.000 0.194 54 D C 1.776 178.029 176.300 -0.078 0.000 0.990 54 D CA 1.271 55.253 54.000 -0.031 0.000 0.826 54 D CB -0.420 40.424 40.800 0.074 0.000 0.971 54 D HN 0.433 nan 8.370 nan 0.000 0.453 55 I N 1.182 121.664 120.570 -0.148 0.000 2.151 55 I HA -0.273 3.842 4.170 -0.092 0.000 0.243 55 I C 2.229 178.284 176.117 -0.102 0.000 1.080 55 I CA 1.412 62.594 61.300 -0.197 0.000 1.339 55 I CB -0.266 37.438 38.000 -0.493 0.000 1.039 55 I HN -0.057 nan 8.210 nan 0.000 0.409 56 A N -0.020 122.747 122.820 -0.087 0.000 2.209 56 A HA 0.246 4.511 4.320 -0.092 0.000 0.212 56 A C 1.852 179.431 177.584 -0.007 0.000 1.158 56 A CA 0.789 52.822 52.037 -0.006 0.000 0.742 56 A CB -1.085 17.915 19.000 0.000 0.000 0.790 56 A HN 0.662 nan 8.150 nan 0.000 0.472 57 G N -0.510 108.255 108.800 -0.058 0.000 2.246 57 G HA2 -0.224 3.681 3.960 -0.092 0.000 0.273 57 G HA3 -0.224 3.681 3.960 -0.092 0.000 0.273 57 G C 0.027 174.853 174.900 -0.122 0.000 1.055 57 G CA 0.298 45.373 45.100 -0.042 0.000 0.851 57 G HN 0.490 nan 8.290 nan 0.000 0.500 58 I N 1.153 121.563 120.570 -0.266 0.000 2.575 58 I HA 0.455 4.570 4.170 -0.092 0.000 0.285 58 I C 0.949 176.969 176.117 -0.162 0.000 1.085 58 I CA 0.621 61.694 61.300 -0.379 0.000 1.403 58 I CB 1.133 38.866 38.000 -0.445 0.000 1.409 58 I HN 0.356 nan 8.210 nan 0.000 0.557 59 T N 0.297 114.789 114.554 -0.103 0.000 2.916 59 T HA 0.544 4.839 4.350 -0.092 0.000 0.305 59 T C 0.357 175.042 174.700 -0.026 0.000 1.119 59 T CA -0.238 61.834 62.100 -0.047 0.000 1.008 59 T CB 1.749 70.606 68.868 -0.017 0.000 1.129 59 T HN 1.034 nan 8.240 nan 0.000 0.480 60 G N 0.620 109.407 108.800 -0.022 0.000 2.179 60 G HA2 -0.159 3.746 3.960 -0.092 0.000 0.257 60 G HA3 -0.159 3.746 3.960 -0.092 0.000 0.257 60 G C -0.090 174.803 174.900 -0.011 0.000 1.010 60 G CA 0.097 45.191 45.100 -0.010 0.000 0.736 60 G HN 1.291 nan 8.290 nan 0.000 0.513 61 V N 1.913 121.809 119.914 -0.029 0.000 2.376 61 V HA 0.445 4.510 4.120 -0.092 0.000 0.287 61 V C -1.611 174.457 176.094 -0.042 0.000 1.015 61 V CA -1.701 60.581 62.300 -0.031 0.000 0.834 61 V CB 1.885 33.684 31.823 -0.040 0.000 1.001 61 V HN 0.176 nan 8.190 nan 0.000 0.428 62 P HA 0.329 nan 4.420 nan 0.000 0.269 62 P C -0.711 176.556 177.300 -0.054 0.000 1.209 62 P CA 0.037 63.113 63.100 -0.039 0.000 0.776 62 P CB 1.032 32.718 31.700 -0.024 0.000 0.876 63 I N 1.722 122.250 120.570 -0.070 0.000 2.411 63 I HA 0.477 4.592 4.170 -0.092 0.000 0.284 63 I C -0.050 176.015 176.117 -0.086 0.000 1.012 63 I CA -0.389 60.858 61.300 -0.088 0.000 1.119 63 I CB 1.515 39.442 38.000 -0.122 0.000 1.261 63 I HN 0.298 nan 8.210 nan 0.000 0.448 64 A N 5.096 127.867 122.820 -0.081 0.000 2.342 64 A HA 0.916 5.181 4.320 -0.092 0.000 0.323 64 A C -0.319 177.190 177.584 -0.124 0.000 1.125 64 A CA -0.603 51.380 52.037 -0.090 0.000 0.785 64 A CB 1.278 20.239 19.000 -0.064 0.000 1.221 64 A HN 0.717 nan 8.150 nan 0.000 0.463 65 A N 1.444 124.170 122.820 -0.157 0.000 2.327 65 A HA 0.707 4.972 4.320 -0.092 0.000 0.283 65 A C 0.799 178.161 177.584 -0.370 0.000 1.127 65 A CA 0.323 52.243 52.037 -0.194 0.000 0.810 65 A CB 0.425 19.331 19.000 -0.157 0.000 1.066 65 A HN 1.607 nan 8.150 nan 0.000 0.492 66 G N -0.284 108.308 108.800 -0.347 0.000 3.414 66 G HA2 0.403 4.308 3.960 -0.092 0.000 0.189 66 G HA3 0.403 4.308 3.960 -0.092 0.000 0.189 66 G C -0.283 174.457 174.900 -0.268 0.000 1.329 66 G CA -0.109 44.673 45.100 -0.531 0.000 0.851 66 G HN 0.860 nan 8.290 nan 0.000 0.671 67 C N 1.755 121.084 119.300 0.048 0.000 2.585 67 C HA 0.305 4.709 4.460 -0.092 0.000 0.406 67 C C 1.420 176.445 174.990 0.058 0.000 1.312 67 C CA -0.086 59.010 59.018 0.131 0.000 1.924 67 C CB 0.564 28.388 27.740 0.140 0.000 2.578 67 C HN 0.779 nan 8.230 nan 0.000 0.580 68 D N 1.510 121.949 120.400 0.066 0.000 2.350 68 D HA 0.000 4.585 4.640 -0.092 0.000 0.213 68 D C 0.395 176.721 176.300 0.043 0.000 1.031 68 D CA 0.409 54.434 54.000 0.042 0.000 0.861 68 D CB 0.253 41.077 40.800 0.039 0.000 0.926 68 D HN 0.820 nan 8.370 nan 0.000 0.520 69 K N -0.747 119.684 120.400 0.051 0.000 2.533 69 K HA 0.561 4.826 4.320 -0.092 0.000 0.272 69 K C -3.264 173.366 176.600 0.050 0.000 0.985 69 K CA -1.776 54.538 56.287 0.046 0.000 0.876 69 K CB 1.438 33.962 32.500 0.041 0.000 1.452 69 K HN -0.314 nan 8.250 nan 0.000 0.439 70 P HA 0.037 nan 4.420 nan 0.000 0.274 70 P C 0.700 178.028 177.300 0.045 0.000 1.246 70 P CA -0.639 62.491 63.100 0.049 0.000 0.795 70 P CB 0.432 32.159 31.700 0.045 0.000 1.006 71 L N 2.151 123.403 121.223 0.048 0.000 1.963 71 L HA -0.205 4.080 4.340 -0.092 0.000 0.220 71 L C 2.099 178.988 176.870 0.031 0.000 1.076 71 L CA 2.306 57.170 54.840 0.041 0.000 0.772 71 L CB -1.234 40.852 42.059 0.046 0.000 0.892 71 L HN 0.205 nan 8.230 nan 0.000 0.435 72 V N -2.661 117.270 119.914 0.029 0.000 3.090 72 V HA 0.173 4.238 4.120 -0.092 0.000 0.237 72 V C 1.000 177.106 176.094 0.019 0.000 1.209 72 V CA -0.338 61.974 62.300 0.020 0.000 1.209 72 V CB -0.049 31.782 31.823 0.013 0.000 0.971 72 V HN 0.174 nan 8.190 nan 0.000 0.477 73 R N 1.791 122.304 120.500 0.022 0.000 2.774 73 R HA 0.346 4.631 4.340 -0.092 0.000 0.269 73 R C -0.010 176.305 176.300 0.026 0.000 1.068 73 R CA -0.135 55.978 56.100 0.022 0.000 1.180 73 R CB 0.011 30.326 30.300 0.024 0.000 1.077 73 R HN 0.288 nan 8.270 nan 0.000 0.513 74 K N 1.885 122.299 120.400 0.024 0.000 2.130 74 K HA 0.139 4.404 4.320 -0.092 0.000 0.268 74 K C 1.545 178.164 176.600 0.032 0.000 0.983 74 K CA -0.555 55.748 56.287 0.027 0.000 0.893 74 K CB 0.680 33.193 32.500 0.023 0.000 1.066 74 K HN 0.463 nan 8.250 nan 0.000 0.450 75 I N 2.171 122.762 120.570 0.035 0.000 2.353 75 I HA -0.025 4.090 4.170 -0.092 0.000 0.248 75 I C 0.645 176.786 176.117 0.040 0.000 1.119 75 I CA 0.884 62.209 61.300 0.041 0.000 1.417 75 I CB -1.176 36.849 38.000 0.042 0.000 1.078 75 I HN 0.873 nan 8.210 nan 0.000 0.421 76 M N 2.936 122.557 119.600 0.034 0.000 2.259 76 M HA -0.196 4.229 4.480 -0.092 0.000 0.188 76 M C -0.284 176.036 176.300 0.034 0.000 0.665 76 M CA 1.018 56.337 55.300 0.031 0.000 0.464 76 M CB -1.855 30.761 32.600 0.027 0.000 1.063 76 M HN 0.891 nan 8.290 nan 0.000 0.912 85 S N 0.907 116.557 115.700 -0.084 0.000 2.336 85 S HA 0.114 4.529 4.470 -0.092 0.000 0.216 85 S C 0.791 175.206 174.600 -0.308 0.000 1.032 85 S CA 1.475 59.591 58.200 -0.140 0.000 0.973 85 S CB 0.167 63.295 63.200 -0.120 0.000 0.888 85 S HN 0.562 nan 8.310 nan 0.000 0.455 86 G N 0.074 108.610 108.800 -0.440 0.000 3.110 86 G HA2 0.505 4.410 3.960 -0.092 0.000 0.207 86 G HA3 0.505 4.410 3.960 -0.092 0.000 0.207 86 G C -0.439 174.137 174.900 -0.540 0.000 1.841 86 G CA -0.311 44.230 45.100 -0.932 0.000 0.751 86 G HN 0.384 nan 8.290 nan 0.000 0.771 87 M N 0.879 120.304 119.600 -0.292 0.000 1.999 87 M HA 0.504 4.929 4.480 -0.092 0.000 0.299 87 M C 0.497 176.650 176.300 -0.245 0.000 0.900 87 M CA 0.726 56.009 55.300 -0.028 0.000 0.904 87 M CB 0.614 33.360 32.600 0.243 0.000 1.477 87 M HN 1.273 nan 8.290 nan 0.000 0.403 88 G N 2.457 110.896 108.800 -0.601 0.000 2.536 88 G HA2 -0.364 3.540 3.960 -0.092 0.000 0.280 88 G HA3 -0.364 3.540 3.960 -0.092 0.000 0.280 88 G C 0.403 174.707 174.900 -0.993 0.000 1.152 88 G CA 0.716 44.870 45.100 -1.576 0.000 0.970 88 G HN 1.030 nan 8.290 nan 0.000 0.549 89 T N -1.319 112.836 114.554 -0.665 0.000 3.086 89 T HA 0.499 4.794 4.350 -0.092 0.000 0.250 89 T C 0.830 175.414 174.700 -0.193 0.000 1.074 89 T CA 0.952 62.851 62.100 -0.334 0.000 0.988 89 T CB 0.239 68.990 68.868 -0.196 0.000 0.988 89 T HN 1.055 nan 8.240 nan 0.000 0.530 90 V N 2.617 122.435 119.914 -0.158 0.000 2.432 90 V HA 0.664 4.729 4.120 -0.092 0.000 0.271 90 V C 0.833 176.868 176.094 -0.098 0.000 1.046 90 V CA -1.066 61.222 62.300 -0.020 0.000 0.945 90 V CB 0.106 32.050 31.823 0.201 0.000 0.992 90 V HN 0.655 nan 8.190 nan 0.000 0.471 91 A N 5.125 127.898 122.820 -0.079 0.000 2.322 91 A HA 0.713 4.978 4.320 -0.092 0.000 0.269 91 A C -0.750 176.820 177.584 -0.023 0.000 1.094 91 A CA -0.316 51.645 52.037 -0.126 0.000 0.807 91 A CB 0.269 19.221 19.000 -0.080 0.000 1.047 91 A HN 0.663 nan 8.150 nan 0.000 0.487 92 Y N 1.338 121.616 120.300 -0.036 0.000 2.307 92 Y HA 0.447 4.943 4.550 -0.090 0.000 0.324 92 Y C -1.294 174.473 175.900 -0.222 0.000 1.238 92 Y CA -2.300 55.731 58.100 -0.115 0.000 1.280 92 Y CB -0.092 38.321 38.460 -0.077 0.000 1.248 92 Y HN 0.537 nan 8.280 nan 0.000 0.508 93 P HA 0.208 nan 4.420 nan 0.000 0.274 93 P C 0.032 177.171 177.300 -0.268 0.000 1.256 93 P CA -0.182 62.779 63.100 -0.231 0.000 0.795 93 P CB 1.081 32.597 31.700 -0.306 0.000 1.038 94 A N 0.327 123.043 122.820 -0.174 0.000 1.972 94 A HA -0.108 4.157 4.320 -0.092 0.000 0.219 94 A C 0.927 178.404 177.584 -0.178 0.000 1.169 94 A CA 1.452 53.412 52.037 -0.129 0.000 0.635 94 A CB -0.599 18.355 19.000 -0.076 0.000 0.810 94 A HN 0.717 nan 8.150 nan 0.000 0.446 95 E N -2.456 117.600 120.200 -0.241 0.000 2.356 95 E HA 0.577 4.872 4.350 -0.092 0.000 0.275 95 E C -1.385 175.027 176.600 -0.313 0.000 0.904 95 E CA -0.681 55.596 56.400 -0.205 0.000 0.757 95 E CB 1.445 31.100 29.700 -0.075 0.000 1.232 95 E HN 0.225 nan 8.360 nan 0.000 0.442 96 F N 1.593 121.507 119.950 -0.061 0.000 2.370 96 F HA 0.326 4.800 4.527 -0.089 0.000 0.319 96 F C 1.644 177.410 175.800 -0.056 0.000 1.129 96 F CA -0.122 57.836 58.000 -0.071 0.000 1.109 96 F CB 0.831 39.770 39.000 -0.102 0.000 1.262 96 F HN 0.415 nan 8.300 nan 0.000 0.534 97 K N 0.073 120.572 120.400 0.164 0.000 2.099 97 K HA 0.037 4.302 4.320 -0.092 0.000 0.203 97 K C 0.094 176.733 176.600 0.064 0.000 1.047 97 K CA 0.560 56.889 56.287 0.069 0.000 0.963 97 K CB -0.031 32.492 32.500 0.039 0.000 0.759 97 K HN 0.435 nan 8.250 nan 0.000 0.451 98 N N 2.642 121.383 118.700 0.069 0.000 2.430 98 N HA 0.036 4.721 4.740 -0.092 0.000 0.265 98 N C -0.673 174.819 175.510 -0.031 0.000 1.100 98 N CA 0.377 53.422 53.050 -0.009 0.000 0.961 98 N CB 0.964 39.408 38.487 -0.072 0.000 1.075 98 N HN 0.081 nan 8.380 nan 0.000 0.478 99 K N 0.794 121.175 120.400 -0.031 0.000 2.132 99 K HA 0.431 4.696 4.320 -0.092 0.000 0.241 99 K C -0.106 176.449 176.600 -0.075 0.000 1.000 99 K CA -0.780 55.482 56.287 -0.042 0.000 0.911 99 K CB 1.169 33.661 32.500 -0.013 0.000 1.093 99 K HN 0.070 nan 8.250 nan 0.000 0.460 100 V N 1.471 121.336 119.914 -0.080 0.000 2.546 100 V HA 0.019 4.084 4.120 -0.092 0.000 0.284 100 V C 0.453 176.515 176.094 -0.053 0.000 1.050 100 V CA -0.445 61.805 62.300 -0.083 0.000 0.981 100 V CB 0.958 32.727 31.823 -0.091 0.000 0.990 100 V HN 0.666 nan 8.190 nan 0.000 0.474 101 D N 1.994 122.365 120.400 -0.048 0.000 2.372 101 D HA 0.084 4.669 4.640 -0.092 0.000 0.243 101 D C 0.998 177.285 176.300 -0.022 0.000 1.297 101 D CA 0.151 54.134 54.000 -0.028 0.000 0.958 101 D CB 0.710 41.496 40.800 -0.024 0.000 1.114 101 D HN 0.774 nan 8.370 nan 0.000 0.496 102 E N -1.002 119.195 120.200 -0.006 0.000 2.460 102 E HA 0.060 4.355 4.350 -0.092 0.000 0.200 102 E C -0.137 176.476 176.600 0.021 0.000 1.011 102 E CA -0.146 56.256 56.400 0.004 0.000 0.912 102 E CB 0.357 30.062 29.700 0.009 0.000 0.953 102 E HN 0.270 nan 8.360 nan 0.000 0.494 103 R N 0.965 121.478 120.500 0.023 0.000 2.590 103 R HA 0.076 4.361 4.340 -0.092 0.000 0.274 103 R C 0.240 176.577 176.300 0.063 0.000 1.061 103 R CA -0.283 55.847 56.100 0.050 0.000 1.081 103 R CB 0.224 30.549 30.300 0.041 0.000 0.984 103 R HN 0.183 nan 8.270 nan 0.000 0.448 104 H N 1.639 120.711 119.070 0.002 0.000 2.732 104 H HA 0.044 4.609 4.556 0.015 0.000 0.351 104 H C 0.974 176.304 175.328 0.003 0.000 1.090 104 H CA 0.531 56.580 56.048 0.002 0.000 1.431 104 H CB 1.393 31.159 29.762 0.007 0.000 1.447 104 H HN 0.762 nan 8.280 nan 0.000 0.582 105 A N 5.046 127.808 122.820 -0.098 0.000 1.929 105 A HA -0.229 4.036 4.320 -0.092 0.000 0.221 105 A C 2.606 180.278 177.584 0.146 0.000 1.211 105 A CA 2.332 54.370 52.037 0.003 0.000 0.657 105 A CB -0.981 17.977 19.000 -0.070 0.000 0.827 105 A HN 0.575 nan 8.150 nan 0.000 0.462 106 V N 0.695 120.828 119.914 0.366 0.000 2.287 106 V HA -0.290 3.774 4.120 -0.092 0.000 0.248 106 V C 2.356 178.527 176.094 0.128 0.000 1.053 106 V CA 2.239 64.672 62.300 0.221 0.000 1.027 106 V CB -0.936 30.977 31.823 0.150 0.000 0.646 106 V HN 0.596 nan 8.190 nan 0.000 0.447 107 N N -0.082 118.698 118.700 0.133 0.000 2.188 107 N HA -0.116 4.569 4.740 -0.092 0.000 0.184 107 N C 1.727 177.279 175.510 0.070 0.000 1.018 107 N CA 1.296 54.392 53.050 0.075 0.000 0.858 107 N CB -0.394 38.133 38.487 0.068 0.000 0.989 107 N HN 0.403 nan 8.380 nan 0.000 0.426 108 L N 1.405 122.674 121.223 0.077 0.000 2.046 108 L HA -0.018 4.267 4.340 -0.092 0.000 0.208 108 L C 1.961 178.858 176.870 0.045 0.000 1.077 108 L CA 1.272 56.143 54.840 0.051 0.000 0.747 108 L CB -0.546 41.533 42.059 0.034 0.000 0.896 108 L HN 0.052 nan 8.230 nan 0.000 0.432 109 I N -0.652 119.948 120.570 0.050 0.000 2.226 109 I HA -0.319 3.796 4.170 -0.092 0.000 0.245 109 I C 2.341 178.489 176.117 0.051 0.000 1.100 109 I CA 1.516 62.841 61.300 0.042 0.000 1.374 109 I CB -0.265 37.767 38.000 0.054 0.000 1.057 109 I HN 0.247 nan 8.210 nan 0.000 0.413 110 I N 0.538 121.143 120.570 0.060 0.000 2.226 110 I HA -0.290 3.825 4.170 -0.092 0.000 0.245 110 I C 1.984 178.136 176.117 0.058 0.000 1.100 110 I CA 1.270 62.605 61.300 0.058 0.000 1.374 110 I CB -0.602 37.427 38.000 0.048 0.000 1.057 110 I HN 0.257 nan 8.210 nan 0.000 0.413 111 D N 1.136 121.571 120.400 0.058 0.000 2.097 111 D HA -0.111 4.474 4.640 -0.092 0.000 0.197 111 D C 2.403 178.765 176.300 0.104 0.000 0.984 111 D CA 1.156 55.197 54.000 0.067 0.000 0.826 111 D CB -0.448 40.386 40.800 0.058 0.000 0.973 111 D HN 0.283 nan 8.370 nan 0.000 0.460 112 L N 0.700 121.978 121.223 0.091 0.000 1.990 112 L HA -0.193 4.092 4.340 -0.092 0.000 0.213 112 L C 2.651 179.606 176.870 0.141 0.000 1.072 112 L CA 0.948 55.852 54.840 0.107 0.000 0.755 112 L CB -0.623 41.413 42.059 -0.037 0.000 0.889 112 L HN -0.050 nan 8.230 nan 0.000 0.432 113 V N -0.579 119.372 119.914 0.062 0.000 2.252 113 V HA -0.337 3.727 4.120 -0.092 0.000 0.249 113 V C 2.510 178.673 176.094 0.115 0.000 1.056 113 V CA 1.818 64.159 62.300 0.068 0.000 1.022 113 V CB -0.500 31.363 31.823 0.065 0.000 0.641 113 V HN 0.412 nan 8.190 nan 0.000 0.445 114 M N 0.807 120.466 119.600 0.099 0.000 2.374 114 M HA -0.044 4.381 4.480 -0.092 0.000 0.264 114 M C 2.162 178.512 176.300 0.083 0.000 1.067 114 M CA 1.767 57.114 55.300 0.079 0.000 1.103 114 M CB -1.311 31.321 32.600 0.053 0.000 1.402 114 M HN 0.657 nan 8.290 nan 0.000 0.444 115 S N -1.768 114.012 115.700 0.133 0.000 2.575 115 S HA 0.082 4.497 4.470 -0.092 0.000 0.215 115 S C 0.381 174.948 174.600 -0.055 0.000 0.966 115 S CA -0.295 57.937 58.200 0.054 0.000 0.911 115 S CB -0.203 63.023 63.200 0.043 0.000 0.780 115 S HN 0.415 nan 8.310 nan 0.000 0.514 116 H N 1.320 120.397 119.070 0.012 0.000 2.754 116 H HA 0.584 5.083 4.556 -0.094 0.000 0.352 116 H C -0.339 174.996 175.328 0.011 0.000 1.213 116 H CA -0.956 55.098 56.048 0.011 0.000 1.244 116 H CB 0.625 30.394 29.762 0.011 0.000 1.843 116 H HN 0.267 nan 8.280 nan 0.000 0.587 117 E N 1.599 121.872 120.200 0.123 0.000 2.404 117 E HA 0.158 4.453 4.350 -0.092 0.000 0.261 117 E C -2.257 174.389 176.600 0.077 0.000 1.074 117 E CA -1.590 54.852 56.400 0.071 0.000 0.917 117 E CB -0.035 29.694 29.700 0.048 0.000 0.965 117 E HN 0.311 nan 8.360 nan 0.000 0.433 118 P HA -0.067 nan 4.420 nan 0.000 0.269 118 P C -0.593 176.733 177.300 0.042 0.000 1.215 118 P CA 0.160 63.287 63.100 0.046 0.000 0.780 118 P CB 0.422 32.141 31.700 0.032 0.000 0.898 119 K N -0.606 119.820 120.400 0.043 0.000 3.016 119 K HA -0.173 4.092 4.320 -0.092 0.000 0.262 119 K C 0.637 177.253 176.600 0.027 0.000 1.043 119 K CA 1.456 57.764 56.287 0.035 0.000 0.761 119 K CB -2.585 29.932 32.500 0.029 0.000 1.230 119 K HN 0.719 nan 8.250 nan 0.000 0.485 120 T N -3.056 111.516 114.554 0.030 0.000 2.969 120 T HA 0.306 4.601 4.350 -0.092 0.000 0.250 120 T C 0.846 175.542 174.700 -0.006 0.000 1.021 120 T CA -0.211 61.902 62.100 0.022 0.000 1.003 120 T CB 0.304 69.201 68.868 0.049 0.000 1.040 120 T HN 0.185 nan 8.240 nan 0.000 0.492 121 I N 2.281 122.840 120.570 -0.017 0.000 2.377 121 I HA 0.393 4.508 4.170 -0.092 0.000 0.293 121 I C -0.422 175.667 176.117 -0.047 0.000 0.987 121 I CA -0.615 60.654 61.300 -0.053 0.000 1.185 121 I CB 2.024 39.968 38.000 -0.092 0.000 1.341 121 I HN -0.029 nan 8.210 nan 0.000 0.455 122 T N 7.014 121.534 114.554 -0.057 0.000 2.795 122 T HA 0.520 4.815 4.350 -0.092 0.000 0.282 122 T C -0.115 174.529 174.700 -0.092 0.000 0.980 122 T CA -0.488 61.571 62.100 -0.069 0.000 1.012 122 T CB 0.756 69.597 68.868 -0.046 0.000 0.936 122 T HN 0.259 nan 8.240 nan 0.000 0.457 123 L N 3.370 124.507 121.223 -0.144 0.000 2.312 123 L HA 0.586 4.871 4.340 -0.092 0.000 0.281 123 L C -0.436 176.343 176.870 -0.152 0.000 1.070 123 L CA -0.826 53.918 54.840 -0.160 0.000 0.805 123 L CB 1.232 43.142 42.059 -0.248 0.000 1.174 123 L HN 0.333 nan 8.230 nan 0.000 0.434 124 V N 4.163 124.014 119.914 -0.105 0.000 2.380 124 V HA 0.289 4.354 4.120 -0.092 0.000 0.272 124 V C -2.426 173.628 176.094 -0.067 0.000 1.011 124 V CA -1.312 60.939 62.300 -0.082 0.000 0.826 124 V CB 1.359 33.156 31.823 -0.043 0.000 1.040 124 V HN 0.588 nan 8.190 nan 0.000 0.441 125 P HA 0.391 nan 4.420 nan 0.000 0.296 125 P C 0.643 177.926 177.300 -0.027 0.000 1.306 125 P CA -0.233 62.838 63.100 -0.047 0.000 0.818 125 P CB 1.367 33.036 31.700 -0.050 0.000 0.969 126 T N -0.906 113.640 114.554 -0.012 0.000 3.040 126 T HA 0.456 4.751 4.350 -0.092 0.000 0.266 126 T C 0.731 175.433 174.700 0.003 0.000 1.005 126 T CA -0.070 62.029 62.100 -0.002 0.000 0.906 126 T CB -0.154 68.716 68.868 0.003 0.000 1.082 126 T HN 0.378 nan 8.240 nan 0.000 0.531 127 G N 0.358 109.163 108.800 0.008 0.000 3.257 127 G HA2 0.647 4.552 3.960 -0.092 0.000 0.205 127 G HA3 0.647 4.552 3.960 -0.092 0.000 0.205 127 G C 0.183 175.104 174.900 0.036 0.000 1.234 127 G CA -0.415 44.694 45.100 0.016 0.000 0.918 127 G HN 0.427 nan 8.290 nan 0.000 0.602 128 G N -1.101 107.725 108.800 0.044 0.000 2.559 128 G HA2 0.355 4.260 3.960 -0.092 0.000 0.235 128 G HA3 0.355 4.260 3.960 -0.092 0.000 0.235 128 G C 0.592 175.530 174.900 0.063 0.000 1.266 128 G CA -0.465 44.671 45.100 0.060 0.000 0.847 128 G HN 0.416 nan 8.290 nan 0.000 0.583 129 L N 1.311 122.584 121.223 0.084 0.000 2.591 129 L HA 0.026 4.311 4.340 -0.092 0.000 0.228 129 L C 3.007 179.938 176.870 0.101 0.000 1.133 129 L CA 0.730 55.627 54.840 0.096 0.000 0.880 129 L CB -0.261 41.880 42.059 0.136 0.000 1.033 129 L HN 0.839 nan 8.230 nan 0.000 0.450 130 T N -0.102 114.506 114.554 0.090 0.000 2.680 130 T HA -0.275 4.020 4.350 -0.092 0.000 0.268 130 T C 1.721 176.480 174.700 0.099 0.000 1.033 130 T CA 2.401 64.556 62.100 0.091 0.000 1.152 130 T CB -0.089 68.827 68.868 0.080 0.000 0.859 130 T HN 0.343 nan 8.240 nan 0.000 0.452 131 N N 1.029 119.787 118.700 0.096 0.000 2.135 131 N HA 0.036 4.721 4.740 -0.092 0.000 0.186 131 N C 2.000 177.578 175.510 0.113 0.000 1.027 131 N CA 1.280 54.397 53.050 0.111 0.000 0.849 131 N CB -0.433 38.107 38.487 0.089 0.000 1.002 131 N HN 0.379 nan 8.380 nan 0.000 0.425 132 I N 1.596 122.230 120.570 0.107 0.000 2.127 132 I HA -0.190 3.925 4.170 -0.092 0.000 0.241 132 I C 2.336 178.576 176.117 0.206 0.000 1.075 132 I CA 0.834 62.221 61.300 0.144 0.000 1.334 132 I CB -1.675 36.383 38.000 0.097 0.000 1.040 132 I HN 0.011 nan 8.210 nan 0.000 0.405 133 A N 0.826 123.752 122.820 0.176 0.000 1.883 133 A HA -0.215 4.050 4.320 -0.092 0.000 0.217 133 A C 2.373 180.024 177.584 0.112 0.000 1.186 133 A CA 1.757 53.891 52.037 0.162 0.000 0.624 133 A CB -0.563 18.521 19.000 0.141 0.000 0.822 133 A HN 0.306 nan 8.150 nan 0.000 0.444 134 M N -0.535 119.122 119.600 0.095 0.000 2.080 134 M HA -0.208 4.217 4.480 -0.092 0.000 0.260 134 M C 2.544 178.877 176.300 0.054 0.000 1.068 134 M CA 1.795 57.131 55.300 0.061 0.000 1.109 134 M CB -1.251 31.380 32.600 0.052 0.000 1.342 134 M HN 0.521 nan 8.290 nan 0.000 0.405 135 A N 0.046 122.916 122.820 0.084 0.000 1.933 135 A HA 0.018 4.283 4.320 -0.092 0.000 0.218 135 A C 2.403 180.027 177.584 0.066 0.000 1.175 135 A CA 1.930 54.016 52.037 0.081 0.000 0.628 135 A CB -0.771 18.296 19.000 0.112 0.000 0.814 135 A HN 0.506 nan 8.150 nan 0.000 0.444 136 A N -0.570 122.296 122.820 0.078 0.000 1.898 136 A HA -0.112 4.153 4.320 -0.092 0.000 0.216 136 A C 2.228 179.780 177.584 -0.054 0.000 1.181 136 A CA 1.315 53.336 52.037 -0.028 0.000 0.620 136 A CB -0.392 18.549 19.000 -0.098 0.000 0.819 136 A HN 0.365 nan 8.150 nan 0.000 0.442 137 R N -0.687 119.803 120.500 -0.016 0.000 2.115 137 R HA 0.069 4.354 4.340 -0.092 0.000 0.226 137 R C 1.971 178.259 176.300 -0.020 0.000 1.100 137 R CA 0.775 56.862 56.100 -0.022 0.000 0.980 137 R CB -0.784 29.515 30.300 -0.001 0.000 0.875 137 R HN 0.579 nan 8.270 nan 0.000 0.445 138 L N 0.638 121.856 121.223 -0.009 0.000 2.341 138 L HA -0.036 4.249 4.340 -0.092 0.000 0.214 138 L C -0.004 176.860 176.870 -0.011 0.000 1.115 138 L CA 0.877 55.710 54.840 -0.011 0.000 0.820 138 L CB 0.260 42.314 42.059 -0.008 0.000 0.944 138 L HN 0.028 nan 8.230 nan 0.000 0.452 139 E N -0.643 119.550 120.200 -0.011 0.000 3.191 139 E HA 0.178 4.473 4.350 -0.092 0.000 0.303 139 E C -2.016 174.566 176.600 -0.030 0.000 1.197 139 E CA -1.730 54.663 56.400 -0.012 0.000 0.901 139 E CB 0.642 30.346 29.700 0.007 0.000 1.446 139 E HN -0.079 nan 8.360 nan 0.000 0.385 140 P HA -0.217 nan 4.420 nan 0.000 0.219 140 P C 0.940 178.188 177.300 -0.086 0.000 1.145 140 P CA 1.011 64.054 63.100 -0.095 0.000 0.813 140 P CB 0.265 31.914 31.700 -0.085 0.000 0.771 141 R N -0.092 120.380 120.500 -0.047 0.000 2.152 141 R HA -0.055 4.230 4.340 -0.092 0.000 0.232 141 R C 2.406 178.698 176.300 -0.014 0.000 1.117 141 R CA 1.065 57.146 56.100 -0.031 0.000 0.981 141 R CB -1.099 29.193 30.300 -0.013 0.000 0.870 141 R HN 0.342 nan 8.270 nan 0.000 0.451 142 I N -1.396 119.177 120.570 0.004 0.000 2.567 142 I HA -0.151 3.964 4.170 -0.092 0.000 0.257 142 I C 1.940 178.113 176.117 0.093 0.000 1.184 142 I CA 1.227 62.565 61.300 0.063 0.000 1.451 142 I CB -0.333 37.731 38.000 0.108 0.000 1.089 142 I HN 0.026 nan 8.210 nan 0.000 0.441 143 V N 2.959 122.842 119.914 -0.052 0.000 2.490 143 V HA -0.234 3.831 4.120 -0.092 0.000 0.250 143 V C 1.861 177.959 176.094 0.007 0.000 1.061 143 V CA 2.521 64.731 62.300 -0.151 0.000 1.064 143 V CB -0.807 30.583 31.823 -0.722 0.000 0.670 143 V HN 0.645 nan 8.190 nan 0.000 0.461 144 D N -1.091 119.302 120.400 -0.010 0.000 2.346 144 D HA -0.019 4.566 4.640 -0.092 0.000 0.206 144 D C 2.141 178.470 176.300 0.049 0.000 1.001 144 D CA 0.122 54.130 54.000 0.012 0.000 0.871 144 D CB -0.193 40.591 40.800 -0.025 0.000 0.943 144 D HN 0.439 nan 8.370 nan 0.000 0.518 145 R N 0.872 121.411 120.500 0.065 0.000 2.062 145 R HA 0.079 4.364 4.340 -0.092 0.000 0.226 145 R C 0.784 177.135 176.300 0.084 0.000 1.125 145 R CA 0.129 56.269 56.100 0.067 0.000 0.966 145 R CB -0.195 30.145 30.300 0.067 0.000 0.861 145 R HN 0.038 nan 8.270 nan 0.000 0.433 146 V N 2.955 122.945 119.914 0.127 0.000 2.644 146 V HA -0.154 3.911 4.120 -0.092 0.000 0.305 146 V C 1.722 177.866 176.094 0.083 0.000 1.053 146 V CA 0.532 62.900 62.300 0.113 0.000 1.186 146 V CB 1.018 32.958 31.823 0.195 0.000 0.895 146 V HN 0.285 nan 8.190 nan 0.000 0.490 147 K N 4.378 124.799 120.400 0.034 0.000 1.985 147 K HA -0.117 4.148 4.320 -0.092 0.000 0.210 147 K C 0.576 177.188 176.600 0.020 0.000 1.047 147 K CA 2.029 58.330 56.287 0.024 0.000 0.932 147 K CB 0.189 32.691 32.500 0.003 0.000 0.716 147 K HN 0.947 nan 8.250 nan 0.000 0.439 148 E N -2.343 117.840 120.200 -0.029 0.000 2.417 148 E HA 0.285 4.580 4.350 -0.092 0.000 0.280 148 E C -1.556 174.913 176.600 -0.219 0.000 1.112 148 E CA -1.108 55.244 56.400 -0.079 0.000 0.863 148 E CB 1.361 31.042 29.700 -0.032 0.000 1.346 148 E HN -0.150 nan 8.360 nan 0.000 0.443 149 V N 1.235 120.936 119.914 -0.355 0.000 2.378 149 V HA 0.388 4.453 4.120 -0.092 0.000 0.288 149 V C -0.744 175.158 176.094 -0.320 0.000 1.016 149 V CA -0.743 61.271 62.300 -0.476 0.000 0.840 149 V CB 1.428 32.727 31.823 -0.875 0.000 0.994 149 V HN 0.517 nan 8.190 nan 0.000 0.431 150 V N 6.994 126.776 119.914 -0.221 0.000 2.326 150 V HA 0.541 4.606 4.120 -0.092 0.000 0.281 150 V C -0.338 175.660 176.094 -0.161 0.000 1.015 150 V CA -0.477 61.718 62.300 -0.175 0.000 0.823 150 V CB 1.269 33.061 31.823 -0.052 0.000 1.009 150 V HN 0.778 nan 8.190 nan 0.000 0.436 151 L N 2.646 123.766 121.223 -0.171 0.000 2.341 151 L HA 0.807 5.092 4.340 -0.092 0.000 0.267 151 L C -0.515 176.313 176.870 -0.069 0.000 1.009 151 L CA -0.698 54.077 54.840 -0.108 0.000 0.819 151 L CB 1.870 43.869 42.059 -0.100 0.000 1.323 151 L HN 0.492 nan 8.230 nan 0.000 0.425 152 M N 2.728 122.308 119.600 -0.034 0.000 2.063 152 M HA 0.759 5.184 4.480 -0.092 0.000 0.348 152 M C -0.262 176.048 176.300 0.016 0.000 1.180 152 M CA 0.055 55.347 55.300 -0.012 0.000 1.059 152 M CB -0.246 32.355 32.600 0.001 0.000 1.544 152 M HN 1.064 nan 8.290 nan 0.000 0.447 153 G N 2.223 111.041 108.800 0.031 0.000 2.338 153 G HA2 0.524 4.429 3.960 -0.092 0.000 0.295 153 G HA3 0.524 4.429 3.960 -0.092 0.000 0.295 153 G C -0.580 174.353 174.900 0.054 0.000 1.461 153 G CA 0.344 45.474 45.100 0.049 0.000 0.817 153 G HN 1.199 nan 8.290 nan 0.000 0.556 154 G N -1.325 107.491 108.800 0.027 0.000 2.693 154 G HA2 0.563 4.468 3.960 -0.092 0.000 0.226 154 G HA3 0.563 4.468 3.960 -0.092 0.000 0.226 154 G C 0.549 175.442 174.900 -0.011 0.000 1.354 154 G CA 0.867 45.968 45.100 0.001 0.000 0.873 154 G HN 2.852 nan 8.290 nan 0.000 0.562 155 G N -2.575 106.217 108.800 -0.014 0.000 1.895 155 G HA2 0.609 4.513 3.960 -0.092 0.000 0.302 155 G HA3 0.609 4.513 3.960 -0.092 0.000 0.302 155 G C -0.041 174.847 174.900 -0.020 0.000 1.691 155 G CA 0.379 45.438 45.100 -0.068 0.000 0.929 155 G HN 2.072 nan 8.290 nan 0.000 0.629 156 Y N -0.322 120.000 120.300 0.036 0.000 2.395 156 Y HA 0.233 4.728 4.550 -0.093 0.000 0.293 156 Y C 1.452 177.456 175.900 0.174 0.000 1.123 156 Y CA 1.384 59.515 58.100 0.051 0.000 1.227 156 Y CB 0.120 38.605 38.460 0.042 0.000 1.012 156 Y HN 0.616 nan 8.280 nan 0.000 0.552 157 H N -0.504 118.512 119.070 -0.090 0.000 2.649 157 H HA 0.408 4.909 4.556 -0.092 0.000 0.258 157 H C -0.693 174.586 175.328 -0.081 0.000 1.165 157 H CA -0.278 55.766 56.048 -0.007 0.000 1.006 157 H CB 0.800 30.587 29.762 0.040 0.000 1.743 157 H HN 0.288 nan 8.280 nan 0.000 0.609 158 E N 0.329 120.532 120.200 0.005 0.000 2.335 158 E HA 0.479 4.774 4.350 -0.092 0.000 0.280 158 E C -1.053 175.518 176.600 -0.048 0.000 0.918 158 E CA -0.805 55.575 56.400 -0.033 0.000 0.765 158 E CB 2.294 31.964 29.700 -0.050 0.000 1.218 158 E HN 0.323 nan 8.360 nan 0.000 0.425 159 G N 1.366 110.128 108.800 -0.063 0.000 2.630 159 G HA2 0.436 4.341 3.960 -0.092 0.000 0.296 159 G HA3 0.436 4.341 3.960 -0.092 0.000 0.296 159 G C -0.276 174.548 174.900 -0.126 0.000 1.285 159 G CA -0.445 44.594 45.100 -0.102 0.000 0.958 159 G HN 0.605 nan 8.290 nan 0.000 0.479 160 N N -1.604 116.966 118.700 -0.217 0.000 2.496 160 N HA 0.073 4.758 4.740 -0.092 0.000 0.262 160 N C 1.956 177.188 175.510 -0.464 0.000 0.981 160 N CA 1.150 54.065 53.050 -0.225 0.000 0.903 160 N CB -0.385 38.047 38.487 -0.091 0.000 1.737 160 N HN 0.575 nan 8.380 nan 0.000 0.715 161 A N 0.559 122.772 122.820 -1.012 0.000 1.948 161 A HA 0.057 4.322 4.320 -0.092 0.000 0.220 161 A C 1.380 178.706 177.584 -0.430 0.000 1.177 161 A CA 2.370 53.711 52.037 -1.160 0.000 0.636 161 A CB -0.985 17.349 19.000 -1.109 0.000 0.815 161 A HN 0.800 nan 8.150 nan 0.000 0.449 162 T N -6.043 108.324 114.554 -0.311 0.000 2.647 162 T HA 0.419 4.714 4.350 -0.092 0.000 0.295 162 T C 1.010 175.633 174.700 -0.128 0.000 1.126 162 T CA 0.401 62.400 62.100 -0.168 0.000 1.040 162 T CB 0.696 69.487 68.868 -0.128 0.000 1.472 162 T HN 0.402 nan 8.240 nan 0.000 0.500 163 S N 0.390 116.039 115.700 -0.085 0.000 2.383 163 S HA -0.124 4.290 4.470 -0.092 0.000 0.229 163 S C 1.936 176.499 174.600 -0.061 0.000 1.030 163 S CA 1.625 59.787 58.200 -0.064 0.000 1.002 163 S CB -1.059 62.113 63.200 -0.046 0.000 0.829 163 S HN 1.504 nan 8.310 nan 0.000 0.467 164 V N -2.895 116.981 119.914 -0.063 0.000 3.556 164 V HA 0.773 4.838 4.120 -0.092 0.000 0.287 164 V C 0.331 176.386 176.094 -0.065 0.000 1.422 164 V CA -0.151 62.122 62.300 -0.045 0.000 1.038 164 V CB -0.305 31.505 31.823 -0.023 0.000 0.850 164 V HN 0.588 nan 8.190 nan 0.000 0.437 165 A N 0.338 123.092 122.820 -0.110 0.000 2.355 165 A HA 0.781 5.046 4.320 -0.092 0.000 0.324 165 A C -0.545 176.912 177.584 -0.212 0.000 1.117 165 A CA -0.562 51.393 52.037 -0.137 0.000 0.785 165 A CB 1.617 20.540 19.000 -0.129 0.000 1.254 165 A HN 0.280 nan 8.150 nan 0.000 0.453 166 E N 1.523 121.619 120.200 -0.174 0.000 2.191 166 E HA 0.379 4.674 4.350 -0.092 0.000 0.278 166 E C -0.044 176.462 176.600 -0.158 0.000 0.972 166 E CA -0.561 55.730 56.400 -0.182 0.000 0.804 166 E CB 0.619 30.275 29.700 -0.073 0.000 1.110 166 E HN 0.505 nan 8.360 nan 0.000 0.394 167 F N 3.011 122.922 119.950 -0.066 0.000 2.048 167 F HA -0.359 4.112 4.527 -0.093 0.000 0.296 167 F C 1.966 177.746 175.800 -0.034 0.000 1.109 167 F CA 1.943 59.911 58.000 -0.054 0.000 1.214 167 F CB -0.636 38.318 39.000 -0.077 0.000 0.963 167 F HN 0.506 nan 8.300 nan 0.000 0.491 168 N N 0.013 118.811 118.700 0.163 0.000 2.348 168 N HA -0.158 4.527 4.740 -0.092 0.000 0.185 168 N C 1.727 177.281 175.510 0.073 0.000 1.019 168 N CA 1.179 54.288 53.050 0.098 0.000 0.880 168 N CB -0.238 38.291 38.487 0.070 0.000 0.965 168 N HN 0.230 nan 8.380 nan 0.000 0.437 169 I N 0.085 120.681 120.570 0.043 0.000 2.556 169 I HA 0.034 4.149 4.170 -0.092 0.000 0.251 169 I C 2.231 178.352 176.117 0.007 0.000 1.105 169 I CA 0.145 61.456 61.300 0.018 0.000 1.436 169 I CB -1.085 36.898 38.000 -0.028 0.000 1.139 169 I HN -0.025 nan 8.210 nan 0.000 0.438 170 I N 1.295 121.854 120.570 -0.019 0.000 2.423 170 I HA -0.282 3.833 4.170 -0.092 0.000 0.254 170 I C 2.494 178.623 176.117 0.020 0.000 1.151 170 I CA 1.161 62.448 61.300 -0.022 0.000 1.421 170 I CB 0.094 38.048 38.000 -0.075 0.000 1.079 170 I HN 0.123 nan 8.210 nan 0.000 0.431 171 I N -0.046 120.556 120.570 0.053 0.000 2.208 171 I HA -0.250 3.865 4.170 -0.092 0.000 0.245 171 I C 0.235 176.385 176.117 0.055 0.000 1.097 171 I CA 1.704 63.045 61.300 0.068 0.000 1.363 171 I CB 0.132 38.186 38.000 0.090 0.000 1.051 171 I HN 0.251 nan 8.210 nan 0.000 0.413 172 D N -0.990 119.444 120.400 0.055 0.000 2.472 172 D HA 0.212 4.797 4.640 -0.092 0.000 0.248 172 D C -2.093 174.245 176.300 0.064 0.000 1.271 172 D CA -1.613 52.422 54.000 0.058 0.000 0.888 172 D CB 1.184 42.024 40.800 0.067 0.000 1.337 172 D HN -0.029 nan 8.370 nan 0.000 0.526 173 P HA -0.038 nan 4.420 nan 0.000 0.219 173 P C 0.852 178.205 177.300 0.088 0.000 1.150 173 P CA 0.893 64.023 63.100 0.049 0.000 0.814 173 P CB 0.735 32.448 31.700 0.022 0.000 0.787 174 E N 0.062 120.308 120.200 0.077 0.000 2.046 174 E HA -0.083 4.212 4.350 -0.092 0.000 0.190 174 E C 2.176 178.863 176.600 0.145 0.000 0.982 174 E CA 1.409 57.868 56.400 0.098 0.000 0.800 174 E CB -1.358 28.375 29.700 0.054 0.000 0.756 174 E HN 0.099 nan 8.360 nan 0.000 0.449 175 A N 1.251 124.145 122.820 0.122 0.000 1.908 175 A HA -0.145 4.120 4.320 -0.092 0.000 0.218 175 A C 2.389 180.087 177.584 0.189 0.000 1.181 175 A CA 2.056 54.177 52.037 0.140 0.000 0.627 175 A CB -0.965 18.106 19.000 0.117 0.000 0.818 175 A HN 0.285 nan 8.150 nan 0.000 0.445 176 A N -1.526 121.402 122.820 0.180 0.000 1.902 176 A HA -0.225 4.040 4.320 -0.092 0.000 0.217 176 A C 2.147 179.891 177.584 0.267 0.000 1.181 176 A CA 1.722 53.896 52.037 0.227 0.000 0.623 176 A CB -0.960 18.107 19.000 0.112 0.000 0.818 176 A HN 0.728 nan 8.150 nan 0.000 0.443 177 H N -0.127 119.015 119.070 0.121 0.000 2.353 177 H HA -0.092 4.408 4.556 -0.094 0.000 0.300 177 H C 2.012 177.442 175.328 0.170 0.000 1.090 177 H CA 2.020 58.137 56.048 0.115 0.000 1.327 177 H CB -0.106 29.690 29.762 0.057 0.000 1.383 177 H HN 0.481 nan 8.280 nan 0.000 0.508 178 I N -0.106 120.617 120.570 0.255 0.000 2.099 178 I HA -0.283 3.832 4.170 -0.092 0.000 0.239 178 I C 2.755 178.989 176.117 0.195 0.000 1.066 178 I CA 1.105 62.516 61.300 0.186 0.000 1.324 178 I CB -0.310 37.781 38.000 0.153 0.000 1.037 178 I HN 0.047 nan 8.210 nan 0.000 0.401 179 V N 0.419 120.512 119.914 0.299 0.000 2.287 179 V HA -0.314 3.751 4.120 -0.092 0.000 0.248 179 V C 2.245 178.592 176.094 0.423 0.000 1.053 179 V CA 2.073 64.633 62.300 0.433 0.000 1.027 179 V CB -0.718 31.314 31.823 0.348 0.000 0.646 179 V HN 0.253 nan 8.190 nan 0.000 0.447 180 F N 0.626 120.681 119.950 0.175 0.000 2.293 180 F HA -0.065 4.406 4.527 -0.094 0.000 0.300 180 F C 2.044 177.940 175.800 0.159 0.000 1.086 180 F CA 1.597 59.680 58.000 0.137 0.000 1.375 180 F CB -0.570 38.425 39.000 -0.009 0.000 1.045 180 F HN 0.245 nan 8.300 nan 0.000 0.516 181 N N -1.150 117.661 118.700 0.185 0.000 2.373 181 N HA -0.039 4.646 4.740 -0.092 0.000 0.181 181 N C 0.639 176.129 175.510 -0.034 0.000 1.082 181 N CA 0.056 53.144 53.050 0.064 0.000 0.885 181 N CB 0.080 38.517 38.487 -0.083 0.000 0.977 181 N HN -0.056 nan 8.380 nan 0.000 0.462 182 E N 0.075 120.224 120.200 -0.085 0.000 2.435 182 E HA 0.013 4.308 4.350 -0.092 0.000 0.256 182 E C 0.963 177.271 176.600 -0.486 0.000 1.245 182 E CA 0.073 56.228 56.400 -0.408 0.000 0.989 182 E CB 0.490 29.651 29.700 -0.899 0.000 0.983 182 E HN 0.213 nan 8.360 nan 0.000 0.480 183 S N -0.295 115.049 115.700 -0.593 0.000 2.524 183 S HA 0.015 4.430 4.470 -0.092 0.000 0.216 183 S C 0.373 174.807 174.600 -0.276 0.000 0.987 183 S CA -0.289 57.570 58.200 -0.568 0.000 0.909 183 S CB -0.409 62.568 63.200 -0.372 0.000 0.781 183 S HN 0.423 nan 8.310 nan 0.000 0.521 184 W N 2.269 123.472 121.300 -0.162 0.000 2.073 184 W HA 0.419 5.017 4.660 -0.103 0.000 0.358 184 W C 0.148 176.697 176.519 0.050 0.000 1.321 184 W CA -1.388 55.921 57.345 -0.059 0.000 1.317 184 W CB -0.330 29.103 29.460 -0.045 0.000 1.226 184 W HN 0.007 nan 8.180 nan 0.000 0.622 185 Q N 0.639 120.617 119.800 0.296 0.000 2.286 185 Q HA 0.397 4.682 4.340 -0.092 0.000 0.257 185 Q C -0.818 175.185 176.000 0.005 0.000 0.941 185 Q CA -0.533 55.374 55.803 0.173 0.000 0.912 185 Q CB 1.769 30.562 28.738 0.092 0.000 1.192 185 Q HN 0.407 nan 8.270 nan 0.000 0.410 186 V N 2.542 122.422 119.914 -0.055 0.000 2.487 186 V HA 0.350 4.415 4.120 -0.092 0.000 0.298 186 V C -0.182 175.761 176.094 -0.251 0.000 1.028 186 V CA -0.598 61.545 62.300 -0.261 0.000 0.860 186 V CB 2.112 33.677 31.823 -0.429 0.000 0.991 186 V HN 0.697 nan 8.190 nan 0.000 0.427 187 T N 6.269 120.665 114.554 -0.263 0.000 2.772 187 T HA 0.460 4.755 4.350 -0.092 0.000 0.288 187 T C -0.289 174.265 174.700 -0.243 0.000 0.994 187 T CA -0.205 61.737 62.100 -0.263 0.000 0.951 187 T CB 0.997 69.646 68.868 -0.365 0.000 0.933 187 T HN 0.629 nan 8.240 nan 0.000 0.447 188 M N 4.762 124.274 119.600 -0.146 0.000 2.080 188 M HA 0.417 4.842 4.480 -0.092 0.000 0.350 188 M C -1.147 175.117 176.300 -0.061 0.000 1.173 188 M CA -0.564 54.715 55.300 -0.034 0.000 1.052 188 M CB 0.384 33.069 32.600 0.141 0.000 1.577 188 M HN 0.274 nan 8.290 nan 0.000 0.455 189 V N 6.157 126.021 119.914 -0.084 0.000 2.240 189 V HA 0.460 4.525 4.120 -0.092 0.000 0.265 189 V C 0.737 176.808 176.094 -0.038 0.000 1.073 189 V CA -0.466 61.776 62.300 -0.097 0.000 0.857 189 V CB -0.013 31.724 31.823 -0.143 0.000 1.114 189 V HN 1.009 nan 8.190 nan 0.000 0.469 190 G N 2.042 110.832 108.800 -0.017 0.000 2.568 190 G HA2 0.493 4.398 3.960 -0.092 0.000 0.293 190 G HA3 0.493 4.398 3.960 -0.092 0.000 0.293 190 G C 0.841 175.728 174.900 -0.022 0.000 1.347 190 G CA -0.760 44.334 45.100 -0.009 0.000 1.039 190 G HN 0.456 nan 8.290 nan 0.000 0.523 191 L N -0.450 120.769 121.223 -0.006 0.000 2.129 191 L HA -0.156 4.129 4.340 -0.092 0.000 0.212 191 L C 2.485 179.391 176.870 0.059 0.000 1.087 191 L CA 1.829 56.703 54.840 0.056 0.000 0.757 191 L CB -0.508 41.572 42.059 0.034 0.000 0.896 191 L HN 0.568 nan 8.230 nan 0.000 0.434 192 D N -0.181 120.162 120.400 -0.095 0.000 2.123 192 D HA -0.228 4.356 4.640 -0.092 0.000 0.196 192 D C 2.118 178.258 176.300 -0.266 0.000 0.992 192 D CA 0.854 54.761 54.000 -0.155 0.000 0.833 192 D CB -0.014 40.436 40.800 -0.583 0.000 0.954 192 D HN 0.161 nan 8.370 nan 0.000 0.455 193 L N 1.018 122.110 121.223 -0.219 0.000 2.071 193 L HA -0.063 4.222 4.340 -0.092 0.000 0.201 193 L C 2.236 178.903 176.870 -0.338 0.000 1.076 193 L CA 2.178 56.864 54.840 -0.256 0.000 0.755 193 L CB -1.489 40.474 42.059 -0.161 0.000 0.915 193 L HN 0.217 nan 8.230 nan 0.000 0.445 194 T N -1.910 112.514 114.554 -0.217 0.000 2.778 194 T HA -0.289 4.006 4.350 -0.092 0.000 0.269 194 T C 1.930 176.495 174.700 -0.225 0.000 1.050 194 T CA 1.646 63.617 62.100 -0.214 0.000 1.137 194 T CB -1.223 67.639 68.868 -0.010 0.000 0.860 194 T HN 0.723 nan 8.240 nan 0.000 0.468 195 H N 1.004 120.033 119.070 -0.068 0.000 2.518 195 H HA 0.016 4.516 4.556 -0.092 0.000 0.289 195 H C 1.733 177.041 175.328 -0.034 0.000 1.051 195 H CA 1.128 57.151 56.048 -0.041 0.000 1.280 195 H CB -0.364 29.398 29.762 -0.001 0.000 1.380 195 H HN 0.503 nan 8.280 nan 0.000 0.566 196 Q N 0.846 120.449 119.800 -0.328 0.000 2.435 196 Q HA 0.195 4.480 4.340 -0.092 0.000 0.207 196 Q C 1.133 177.186 176.000 0.088 0.000 0.956 196 Q CA 0.430 56.171 55.803 -0.104 0.000 0.917 196 Q CB 0.449 29.074 28.738 -0.189 0.000 0.997 196 Q HN 0.502 nan 8.270 nan 0.000 0.497 197 A N 1.641 124.444 122.820 -0.029 0.000 3.063 197 A HA 0.216 4.481 4.320 -0.092 0.000 0.263 197 A C -0.188 177.635 177.584 0.398 0.000 1.736 197 A CA -0.145 51.921 52.037 0.049 0.000 1.408 197 A CB -0.622 18.116 19.000 -0.436 0.000 1.108 197 A HN 0.223 nan 8.150 nan 0.000 0.621 198 L N 1.162 122.779 121.223 0.656 0.000 2.331 198 L HA 0.365 4.650 4.340 -0.092 0.000 0.278 198 L C 0.851 178.113 176.870 0.654 0.000 1.106 198 L CA -0.323 54.848 54.840 0.552 0.000 0.824 198 L CB 1.241 43.495 42.059 0.325 0.000 1.142 198 L HN 0.530 nan 8.230 nan 0.000 0.443 199 A N 2.872 125.925 122.820 0.389 0.000 2.666 199 A HA 0.408 4.673 4.320 -0.092 0.000 0.312 199 A C 0.698 178.247 177.584 -0.058 0.000 1.471 199 A CA -0.515 51.519 52.037 -0.007 0.000 1.134 199 A CB -0.456 18.600 19.000 0.093 0.000 1.129 199 A HN 0.778 nan 8.150 nan 0.000 0.539 200 T N 0.480 114.978 114.554 -0.093 0.000 2.788 200 T HA 0.378 4.673 4.350 -0.092 0.000 0.287 200 T C -1.757 172.885 174.700 -0.096 0.000 1.007 200 T CA -1.417 60.655 62.100 -0.046 0.000 1.005 200 T CB 0.609 69.481 68.868 0.006 0.000 1.012 200 T HN 0.206 nan 8.240 nan 0.000 0.530 201 P HA -0.063 nan 4.420 nan 0.000 0.215 201 P C -1.352 175.905 177.300 -0.071 0.000 1.157 201 P CA 1.433 64.502 63.100 -0.051 0.000 0.874 201 P CB -1.213 30.473 31.700 -0.024 0.000 0.790 202 P HA -0.151 nan 4.420 nan 0.000 0.215 202 P C 1.580 178.808 177.300 -0.121 0.000 1.153 202 P CA 1.321 64.382 63.100 -0.064 0.000 0.853 202 P CB -0.587 31.094 31.700 -0.032 0.000 0.788 203 I N -0.734 119.708 120.570 -0.212 0.000 2.179 203 I HA -0.179 3.936 4.170 -0.092 0.000 0.242 203 I C 2.541 178.483 176.117 -0.291 0.000 1.088 203 I CA 1.225 62.289 61.300 -0.393 0.000 1.357 203 I CB -1.648 35.857 38.000 -0.824 0.000 1.051 203 I HN -0.067 nan 8.210 nan 0.000 0.409 204 L N -0.330 120.759 121.223 -0.224 0.000 2.042 204 L HA -0.266 4.019 4.340 -0.092 0.000 0.210 204 L C 2.601 179.420 176.870 -0.086 0.000 1.076 204 L CA 1.290 56.050 54.840 -0.133 0.000 0.749 204 L CB -0.729 41.278 42.059 -0.088 0.000 0.893 204 L HN 0.265 nan 8.230 nan 0.000 0.432 205 Q N 0.446 120.199 119.800 -0.078 0.000 2.002 205 Q HA -0.205 4.080 4.340 -0.092 0.000 0.204 205 Q C 2.370 178.339 176.000 -0.051 0.000 0.988 205 Q CA 1.757 57.530 55.803 -0.051 0.000 0.843 205 Q CB -0.079 28.633 28.738 -0.043 0.000 0.908 205 Q HN 0.233 nan 8.270 nan 0.000 0.420 206 R N -0.430 120.027 120.500 -0.070 0.000 2.119 206 R HA -0.155 4.130 4.340 -0.092 0.000 0.246 206 R C 2.280 178.553 176.300 -0.044 0.000 1.146 206 R CA 1.639 57.704 56.100 -0.058 0.000 0.962 206 R CB -1.321 28.933 30.300 -0.077 0.000 0.863 206 R HN 0.260 nan 8.270 nan 0.000 0.442 207 V N 1.715 121.594 119.914 -0.057 0.000 2.295 207 V HA -0.245 3.819 4.120 -0.092 0.000 0.246 207 V C 2.632 178.722 176.094 -0.007 0.000 1.049 207 V CA 1.899 64.184 62.300 -0.024 0.000 1.024 207 V CB -0.552 31.258 31.823 -0.021 0.000 0.648 207 V HN 0.344 nan 8.190 nan 0.000 0.447 208 K N 0.027 120.419 120.400 -0.014 0.000 2.152 208 K HA -0.229 4.036 4.320 -0.092 0.000 0.206 208 K C 1.996 178.596 176.600 0.000 0.000 1.048 208 K CA 1.723 58.008 56.287 -0.003 0.000 0.933 208 K CB -0.123 32.372 32.500 -0.008 0.000 0.721 208 K HN 0.579 nan 8.250 nan 0.000 0.447 209 E N 0.150 120.347 120.200 -0.006 0.000 2.338 209 E HA -0.115 4.180 4.350 -0.092 0.000 0.197 209 E C 1.828 178.430 176.600 0.002 0.000 1.007 209 E CA 0.752 57.150 56.400 -0.003 0.000 0.849 209 E CB 0.184 29.879 29.700 -0.009 0.000 0.774 209 E HN 0.163 nan 8.360 nan 0.000 0.506 210 V N 0.914 120.832 119.914 0.006 0.000 2.548 210 V HA -0.179 3.886 4.120 -0.092 0.000 0.249 210 V C 0.413 176.518 176.094 0.018 0.000 1.055 210 V CA 1.075 63.382 62.300 0.012 0.000 1.065 210 V CB -0.648 31.185 31.823 0.017 0.000 0.681 210 V HN 0.292 nan 8.190 nan 0.000 0.462 211 D N 1.019 121.432 120.400 0.021 0.000 2.812 211 D HA -0.135 4.450 4.640 -0.092 0.000 0.237 211 D C 0.120 176.438 176.300 0.030 0.000 1.162 211 D CA 1.025 55.039 54.000 0.024 0.000 0.740 211 D CB -0.590 40.220 40.800 0.016 0.000 1.000 211 D HN 0.759 nan 8.370 nan 0.000 0.416 212 T N -2.723 111.855 114.554 0.042 0.000 2.896 212 T HA 0.399 4.694 4.350 -0.092 0.000 0.297 212 T C 1.049 175.788 174.700 0.065 0.000 1.108 212 T CA -0.973 61.154 62.100 0.046 0.000 1.004 212 T CB 1.814 70.710 68.868 0.048 0.000 1.159 212 T HN -0.045 nan 8.240 nan 0.000 0.499 213 N N 1.242 119.979 118.700 0.062 0.000 2.036 213 N HA -0.071 4.614 4.740 -0.092 0.000 0.195 213 N C -1.026 174.562 175.510 0.130 0.000 1.037 213 N CA 1.731 54.828 53.050 0.079 0.000 0.855 213 N CB -1.175 37.343 38.487 0.052 0.000 1.033 213 N HN 0.499 nan 8.380 nan 0.000 0.423 214 P HA -0.026 nan 4.420 nan 0.000 0.218 214 P C 0.936 178.375 177.300 0.231 0.000 1.149 214 P CA 1.325 64.535 63.100 0.184 0.000 0.817 214 P CB -0.137 31.639 31.700 0.127 0.000 0.785 215 A N 0.112 123.020 122.820 0.147 0.000 1.969 215 A HA -0.177 4.087 4.320 -0.092 0.000 0.218 215 A C 2.183 179.832 177.584 0.108 0.000 1.169 215 A CA 1.175 53.281 52.037 0.115 0.000 0.635 215 A CB -0.763 18.281 19.000 0.073 0.000 0.810 215 A HN 0.092 nan 8.150 nan 0.000 0.445 216 R N -1.587 118.985 120.500 0.121 0.000 2.062 216 R HA -0.049 4.236 4.340 -0.092 0.000 0.229 216 R C 2.048 178.419 176.300 0.119 0.000 1.128 216 R CA 1.336 57.495 56.100 0.098 0.000 0.960 216 R CB -0.923 29.433 30.300 0.094 0.000 0.855 216 R HN 0.559 nan 8.270 nan 0.000 0.432 217 F N 2.519 122.496 119.950 0.045 0.000 2.065 217 F HA -0.256 4.216 4.527 -0.093 0.000 0.298 217 F C 2.486 178.331 175.800 0.074 0.000 1.112 217 F CA 1.794 59.827 58.000 0.055 0.000 1.212 217 F CB -0.426 38.611 39.000 0.062 0.000 0.975 217 F HN -0.091 nan 8.300 nan 0.000 0.476 218 M N 0.143 119.718 119.600 -0.041 0.000 2.082 218 M HA -0.244 4.181 4.480 -0.092 0.000 0.258 218 M C 2.058 178.283 176.300 -0.125 0.000 1.069 218 M CA 2.175 57.394 55.300 -0.134 0.000 1.102 218 M CB -0.487 32.158 32.600 0.075 0.000 1.336 218 M HN 0.357 nan 8.290 nan 0.000 0.404 219 L N -0.199 120.998 121.223 -0.044 0.000 2.083 219 L HA -0.203 4.082 4.340 -0.092 0.000 0.209 219 L C 2.442 179.285 176.870 -0.044 0.000 1.083 219 L CA 1.526 56.353 54.840 -0.021 0.000 0.752 219 L CB -0.841 41.219 42.059 0.001 0.000 0.899 219 L HN 0.439 nan 8.230 nan 0.000 0.433 220 E N 0.687 120.838 120.200 -0.082 0.000 2.038 220 E HA -0.260 4.035 4.350 -0.092 0.000 0.195 220 E C 2.214 178.747 176.600 -0.111 0.000 1.000 220 E CA 1.959 58.306 56.400 -0.087 0.000 0.803 220 E CB -0.122 29.525 29.700 -0.087 0.000 0.750 220 E HN 0.631 nan 8.360 nan 0.000 0.448 221 I N -1.885 118.551 120.570 -0.222 0.000 2.439 221 I HA -0.200 3.915 4.170 -0.092 0.000 0.251 221 I C 2.280 178.477 176.117 0.134 0.000 1.139 221 I CA 0.808 62.053 61.300 -0.091 0.000 1.438 221 I CB -0.322 37.547 38.000 -0.218 0.000 1.085 221 I HN 0.079 nan 8.210 nan 0.000 0.427 222 M N 1.379 121.019 119.600 0.068 0.000 2.067 222 M HA -0.215 4.210 4.480 -0.092 0.000 0.260 222 M C 1.970 178.337 176.300 0.112 0.000 1.069 222 M CA 2.172 57.551 55.300 0.132 0.000 1.117 222 M CB -1.081 31.565 32.600 0.077 0.000 1.334 222 M HN 0.336 nan 8.290 nan 0.000 0.407 223 D N -0.463 119.966 120.400 0.048 0.000 2.106 223 D HA -0.229 4.356 4.640 -0.092 0.000 0.191 223 D C 1.869 178.160 176.300 -0.016 0.000 0.997 223 D CA 1.496 55.507 54.000 0.018 0.000 0.834 223 D CB -0.246 40.558 40.800 0.007 0.000 0.956 223 D HN 0.343 nan 8.370 nan 0.000 0.448 224 Y N -0.451 119.740 120.300 -0.182 0.000 2.128 224 Y HA -0.294 4.201 4.550 -0.092 0.000 0.284 224 Y C 1.825 177.488 175.900 -0.395 0.000 1.154 224 Y CA 1.752 59.654 58.100 -0.330 0.000 1.149 224 Y CB -0.548 37.607 38.460 -0.508 0.000 0.976 224 Y HN 0.092 nan 8.280 nan 0.000 0.505 225 Y N -0.272 119.959 120.300 -0.115 0.000 2.220 225 Y HA -0.152 4.344 4.550 -0.091 0.000 0.291 225 Y C 2.685 178.378 175.900 -0.344 0.000 1.129 225 Y CA 1.691 59.599 58.100 -0.321 0.000 1.161 225 Y CB -1.122 37.324 38.460 -0.023 0.000 0.997 225 Y HN 0.048 nan 8.280 nan 0.000 0.522 226 T N 0.019 114.618 114.554 0.075 0.000 2.635 226 T HA -0.247 4.048 4.350 -0.092 0.000 0.267 226 T C 1.902 176.593 174.700 -0.015 0.000 1.040 226 T CA 1.933 64.094 62.100 0.102 0.000 1.156 226 T CB -0.275 68.645 68.868 0.087 0.000 0.863 226 T HN 0.132 nan 8.240 nan 0.000 0.430 227 K N 0.328 120.661 120.400 -0.111 0.000 1.987 227 K HA -0.098 4.167 4.320 -0.092 0.000 0.216 227 K C 2.086 178.577 176.600 -0.183 0.000 1.051 227 K CA 1.343 57.552 56.287 -0.131 0.000 0.942 227 K CB -0.579 31.819 32.500 -0.170 0.000 0.722 227 K HN 0.085 nan 8.250 nan 0.000 0.444 228 I N 0.318 120.664 120.570 -0.373 0.000 2.143 228 I HA -0.343 3.772 4.170 -0.092 0.000 0.245 228 I C 2.059 178.058 176.117 -0.197 0.000 1.068 228 I CA 1.674 62.740 61.300 -0.389 0.000 1.326 228 I CB -0.699 36.896 38.000 -0.675 0.000 1.028 228 I HN 0.221 nan 8.210 nan 0.000 0.412 229 Y N 0.487 120.774 120.300 -0.022 0.000 2.084 229 Y HA -0.151 4.344 4.550 -0.092 0.000 0.279 229 Y C 2.460 178.363 175.900 0.004 0.000 1.119 229 Y CA 1.049 59.154 58.100 0.008 0.000 1.101 229 Y CB -1.385 37.096 38.460 0.034 0.000 0.989 229 Y HN 0.279 nan 8.280 nan 0.000 0.484 230 Q N -0.518 119.387 119.800 0.175 0.000 2.594 230 Q HA -0.089 4.196 4.340 -0.092 0.000 0.219 230 Q C 1.798 177.846 176.000 0.081 0.000 0.980 230 Q CA 0.754 56.603 55.803 0.076 0.000 0.962 230 Q CB -0.198 28.546 28.738 0.009 0.000 0.987 230 Q HN 0.242 nan 8.270 nan 0.000 0.553 231 S N -0.058 115.683 115.700 0.068 0.000 2.497 231 S HA 0.007 4.422 4.470 -0.092 0.000 0.218 231 S C 1.477 176.114 174.600 0.062 0.000 1.023 231 S CA -0.124 58.105 58.200 0.048 0.000 0.913 231 S CB 0.200 63.393 63.200 -0.010 0.000 0.800 231 S HN 0.384 nan 8.310 nan 0.000 0.505 232 N N 1.504 120.253 118.700 0.082 0.000 2.109 232 N HA 0.034 4.719 4.740 -0.092 0.000 0.188 232 N C 1.294 176.852 175.510 0.081 0.000 1.034 232 N CA 1.194 54.291 53.050 0.078 0.000 0.846 232 N CB 0.089 38.633 38.487 0.096 0.000 1.010 232 N HN 0.157 nan 8.380 nan 0.000 0.425 233 R N -1.549 119.010 120.500 0.099 0.000 3.379 233 R HA 0.274 4.559 4.340 -0.092 0.000 0.189 233 R C -1.308 175.104 176.300 0.186 0.000 1.353 233 R CA -0.634 55.537 56.100 0.118 0.000 0.804 233 R CB -0.599 29.759 30.300 0.096 0.000 1.496 233 R HN 0.056 nan 8.270 nan 0.000 0.465 234 Y N 0.575 120.893 120.300 0.031 0.000 2.338 234 Y HA 0.584 5.080 4.550 -0.091 0.000 0.333 234 Y C -1.067 174.854 175.900 0.035 0.000 0.968 234 Y CA -0.590 57.528 58.100 0.030 0.000 1.123 234 Y CB 1.243 39.715 38.460 0.020 0.000 1.165 234 Y HN 0.451 nan 8.280 nan 0.000 0.452 235 M N 5.366 124.638 119.600 -0.546 0.000 2.243 235 M HA 0.548 4.973 4.480 -0.092 0.000 0.324 235 M C 0.506 176.293 176.300 -0.856 0.000 1.031 235 M CA -0.202 54.820 55.300 -0.464 0.000 0.949 235 M CB 1.858 34.347 32.600 -0.185 0.000 1.615 235 M HN 0.852 nan 8.290 nan 0.000 0.430 236 A N 3.453 125.899 122.820 -0.623 0.000 1.898 236 A HA 0.480 4.744 4.320 -0.092 0.000 0.216 236 A C 0.790 178.237 177.584 -0.228 0.000 1.181 236 A CA 1.497 53.270 52.037 -0.442 0.000 0.620 236 A CB -0.204 18.726 19.000 -0.117 0.000 0.819 236 A HN 0.817 nan 8.150 nan 0.000 0.442 237 A N -2.049 120.687 122.820 -0.141 0.000 2.498 237 A HA 0.731 4.996 4.320 -0.092 0.000 0.298 237 A C -0.215 177.371 177.584 0.003 0.000 1.075 237 A CA -0.048 51.965 52.037 -0.041 0.000 0.714 237 A CB 0.840 19.846 19.000 0.010 0.000 1.299 237 A HN 1.328 nan 8.150 nan 0.000 0.407 238 A N 0.295 123.151 122.820 0.060 0.000 2.295 238 A HA 0.823 5.088 4.320 -0.092 0.000 0.318 238 A C 0.390 178.057 177.584 0.139 0.000 1.134 238 A CA 0.135 52.234 52.037 0.104 0.000 0.827 238 A CB 0.679 19.769 19.000 0.151 0.000 1.136 238 A HN 2.310 nan 8.150 nan 0.000 0.493 239 A N 0.396 123.277 122.820 0.102 0.000 2.306 239 A HA 0.643 4.908 4.320 -0.092 0.000 0.330 239 A C -0.033 177.502 177.584 -0.083 0.000 1.146 239 A CA -0.157 51.891 52.037 0.018 0.000 0.827 239 A CB 0.673 19.593 19.000 -0.134 0.000 1.178 239 A HN 1.984 nan 8.150 nan 0.000 0.490 240 V N 0.375 120.242 119.914 -0.080 0.000 2.398 240 V HA 0.542 4.607 4.120 -0.092 0.000 0.286 240 V C 0.290 176.208 176.094 -0.293 0.000 1.026 240 V CA -0.346 61.923 62.300 -0.051 0.000 0.868 240 V CB 0.261 32.154 31.823 0.117 0.000 0.982 240 V HN 0.933 nan 8.190 nan 0.000 0.443 241 H N 2.232 121.290 119.070 -0.021 0.000 2.283 241 H HA 0.126 4.627 4.556 -0.092 0.000 0.320 241 H C 1.570 176.851 175.328 -0.078 0.000 1.074 241 H CA 1.688 57.694 56.048 -0.069 0.000 1.476 241 H CB -0.282 29.455 29.762 -0.042 0.000 1.465 241 H HN 0.668 nan 8.280 nan 0.000 0.573 242 D N 1.139 121.607 120.400 0.114 0.000 2.192 242 D HA -0.176 4.409 4.640 -0.092 0.000 0.189 242 D C -0.716 175.601 176.300 0.028 0.000 1.007 242 D CA 1.886 55.916 54.000 0.051 0.000 0.859 242 D CB -1.854 38.976 40.800 0.050 0.000 0.936 242 D HN 0.354 nan 8.370 nan 0.000 0.447 243 P HA -0.130 nan 4.420 nan 0.000 0.217 243 P C 1.293 178.647 177.300 0.090 0.000 1.148 243 P CA 1.015 64.171 63.100 0.093 0.000 0.834 243 P CB -0.138 31.660 31.700 0.164 0.000 0.783 244 C N -0.651 118.607 119.300 -0.069 0.000 2.403 244 C HA -0.137 4.268 4.460 -0.092 0.000 0.277 244 C C 2.919 177.879 174.990 -0.050 0.000 1.248 244 C CA 1.272 60.167 59.018 -0.204 0.000 1.762 244 C CB -1.877 25.637 27.740 -0.376 0.000 2.014 244 C HN 0.260 nan 8.230 nan 0.000 0.486 245 A N 0.009 122.813 122.820 -0.026 0.000 1.902 245 A HA -0.084 4.181 4.320 -0.092 0.000 0.217 245 A C 2.281 179.906 177.584 0.069 0.000 1.181 245 A CA 2.082 54.119 52.037 0.001 0.000 0.623 245 A CB -0.634 18.352 19.000 -0.022 0.000 0.818 245 A HN 0.381 nan 8.150 nan 0.000 0.443 246 V N -0.219 119.729 119.914 0.056 0.000 2.453 246 V HA -0.183 3.882 4.120 -0.092 0.000 0.247 246 V C 3.011 179.150 176.094 0.074 0.000 1.048 246 V CA 1.671 64.006 62.300 0.058 0.000 1.049 246 V CB -1.103 30.747 31.823 0.045 0.000 0.672 246 V HN 0.599 nan 8.190 nan 0.000 0.457 247 A N -0.841 122.041 122.820 0.103 0.000 1.972 247 A HA -0.280 3.985 4.320 -0.092 0.000 0.219 247 A C 2.137 179.775 177.584 0.090 0.000 1.169 247 A CA 2.006 54.111 52.037 0.112 0.000 0.635 247 A CB -0.752 18.389 19.000 0.235 0.000 0.810 247 A HN 0.648 nan 8.150 nan 0.000 0.446 248 Y N 0.525 120.816 120.300 -0.015 0.000 2.224 248 Y HA -0.166 4.328 4.550 -0.093 0.000 0.289 248 Y C 2.270 178.155 175.900 -0.026 0.000 1.146 248 Y CA 1.909 59.993 58.100 -0.027 0.000 1.182 248 Y CB -0.168 38.266 38.460 -0.044 0.000 0.983 248 Y HN 0.083 nan 8.280 nan 0.000 0.524 249 V N 0.435 120.352 119.914 0.005 0.000 2.379 249 V HA -0.290 3.775 4.120 -0.092 0.000 0.245 249 V C 2.386 178.409 176.094 -0.118 0.000 1.044 249 V CA 1.859 64.114 62.300 -0.076 0.000 1.036 249 V CB -0.614 31.217 31.823 0.014 0.000 0.664 249 V HN 0.417 nan 8.190 nan 0.000 0.453 250 I N 0.218 120.747 120.570 -0.069 0.000 2.163 250 I HA -0.162 3.953 4.170 -0.092 0.000 0.243 250 I C 0.880 176.935 176.117 -0.103 0.000 1.085 250 I CA 1.792 63.051 61.300 -0.067 0.000 1.347 250 I CB -0.076 37.900 38.000 -0.040 0.000 1.044 250 I HN 0.390 nan 8.210 nan 0.000 0.408 251 D N -0.718 119.599 120.400 -0.139 0.000 2.445 251 D HA 0.154 4.739 4.640 -0.092 0.000 0.236 251 D C -1.886 174.274 176.300 -0.234 0.000 1.315 251 D CA -1.720 52.184 54.000 -0.159 0.000 0.924 251 D CB 1.012 41.764 40.800 -0.081 0.000 1.447 251 D HN -0.195 nan 8.370 nan 0.000 0.532 252 P HA -0.310 nan 4.420 nan 0.000 0.222 252 P C 1.444 178.659 177.300 -0.141 0.000 1.159 252 P CA 2.250 65.007 63.100 -0.571 0.000 0.920 252 P CB -0.172 31.269 31.700 -0.432 0.000 0.793 253 S N -1.219 114.430 115.700 -0.086 0.000 2.512 253 S HA -0.156 4.259 4.470 -0.092 0.000 0.253 253 S C 1.882 176.495 174.600 0.021 0.000 0.984 253 S CA 1.159 59.352 58.200 -0.012 0.000 0.962 253 S CB -1.720 61.471 63.200 -0.015 0.000 0.747 253 S HN 0.102 nan 8.310 nan 0.000 0.525 254 V N 1.345 121.274 119.914 0.025 0.000 3.141 254 V HA 0.251 4.315 4.120 -0.092 0.000 0.265 254 V C 0.563 176.698 176.094 0.067 0.000 1.126 254 V CA 1.415 63.749 62.300 0.056 0.000 1.141 254 V CB -0.804 31.060 31.823 0.068 0.000 0.743 254 V HN 0.820 nan 8.190 nan 0.000 0.492 255 M N -1.085 118.569 119.600 0.091 0.000 2.603 255 M HA 0.490 4.915 4.480 -0.092 0.000 0.275 255 M C -0.570 175.786 176.300 0.093 0.000 1.226 255 M CA -0.484 54.860 55.300 0.074 0.000 0.870 255 M CB 1.704 34.333 32.600 0.048 0.000 1.716 255 M HN -0.034 nan 8.290 nan 0.000 0.482 256 T N -0.250 114.342 114.554 0.064 0.000 2.922 256 T HA 0.817 5.112 4.350 -0.092 0.000 0.285 256 T C 0.080 174.817 174.700 0.061 0.000 1.005 256 T CA 0.060 62.200 62.100 0.065 0.000 1.061 256 T CB 1.452 70.349 68.868 0.049 0.000 1.007 256 T HN 0.946 nan 8.240 nan 0.000 0.502 257 T N -0.676 113.915 114.554 0.062 0.000 2.864 257 T HA 0.742 5.037 4.350 -0.092 0.000 0.289 257 T C -1.099 173.624 174.700 0.038 0.000 1.082 257 T CA -0.940 61.184 62.100 0.039 0.000 1.009 257 T CB 2.052 70.934 68.868 0.024 0.000 1.234 257 T HN 0.781 nan 8.240 nan 0.000 0.526 258 E N -0.413 119.801 120.200 0.023 0.000 2.308 258 E HA 0.396 4.691 4.350 -0.092 0.000 0.275 258 E C -0.950 175.628 176.600 -0.036 0.000 0.890 258 E CA -0.729 55.683 56.400 0.021 0.000 0.754 258 E CB 1.758 31.509 29.700 0.084 0.000 1.207 258 E HN 0.463 nan 8.360 nan 0.000 0.426 259 R N 2.276 122.754 120.500 -0.037 0.000 2.220 259 R HA 0.316 4.601 4.340 -0.092 0.000 0.340 259 R C -0.689 175.534 176.300 -0.128 0.000 1.076 259 R CA -0.310 55.748 56.100 -0.069 0.000 0.920 259 R CB 0.294 30.575 30.300 -0.031 0.000 1.062 259 R HN 0.310 nan 8.270 nan 0.000 0.469 260 V N 0.782 120.573 119.914 -0.205 0.000 2.932 260 V HA 0.504 4.568 4.120 -0.092 0.000 0.307 260 V C -2.672 173.272 176.094 -0.250 0.000 1.147 260 V CA -2.949 59.172 62.300 -0.298 0.000 0.951 260 V CB 2.229 33.677 31.823 -0.625 0.000 1.031 260 V HN 0.503 nan 8.190 nan 0.000 0.426 261 P HA 0.223 nan 4.420 nan 0.000 0.264 261 P C -0.658 176.548 177.300 -0.155 0.000 1.183 261 P CA 0.315 63.326 63.100 -0.149 0.000 0.763 261 P CB 1.062 32.703 31.700 -0.097 0.000 0.807 262 V N 3.116 122.985 119.914 -0.076 0.000 2.686 262 V HA 0.448 4.513 4.120 -0.092 0.000 0.306 262 V C -0.230 175.856 176.094 -0.013 0.000 1.065 262 V CA -0.335 61.939 62.300 -0.044 0.000 0.894 262 V CB 2.166 34.020 31.823 0.051 0.000 1.004 262 V HN 0.519 nan 8.190 nan 0.000 0.424 263 D N 2.375 122.713 120.400 -0.103 0.000 2.566 263 D HA 0.612 5.197 4.640 -0.092 0.000 0.254 263 D C -1.329 174.855 176.300 -0.194 0.000 1.090 263 D CA -0.497 53.432 54.000 -0.119 0.000 1.034 263 D CB 2.115 42.895 40.800 -0.033 0.000 1.434 263 D HN 0.290 nan 8.370 nan 0.000 0.509 264 I N 1.463 121.964 120.570 -0.115 0.000 2.433 264 I HA 0.261 4.376 4.170 -0.092 0.000 0.292 264 I C 0.049 176.214 176.117 0.081 0.000 1.001 264 I CA -0.789 60.476 61.300 -0.058 0.000 1.119 264 I CB 1.242 39.218 38.000 -0.041 0.000 1.289 264 I HN 0.366 nan 8.210 nan 0.000 0.438 265 E N 5.443 125.647 120.200 0.007 0.000 2.217 265 E HA 0.230 4.525 4.350 -0.092 0.000 0.279 265 E C 0.014 176.613 176.600 -0.001 0.000 1.068 265 E CA 0.235 56.640 56.400 0.007 0.000 0.882 265 E CB 0.678 30.371 29.700 -0.011 0.000 1.039 265 E HN 0.563 nan 8.360 nan 0.000 0.418 266 L N 2.954 124.168 121.223 -0.016 0.000 2.638 266 L HA 0.110 4.394 4.340 -0.092 0.000 0.232 266 L C 1.605 178.454 176.870 -0.035 0.000 1.099 266 L CA 0.878 55.696 54.840 -0.037 0.000 0.883 266 L CB 0.212 42.214 42.059 -0.094 0.000 1.136 266 L HN 0.636 nan 8.230 nan 0.000 0.492 267 T N -3.990 110.546 114.554 -0.029 0.000 2.971 267 T HA 0.178 4.473 4.350 -0.092 0.000 0.252 267 T C 1.133 175.823 174.700 -0.018 0.000 1.022 267 T CA 0.259 62.344 62.100 -0.025 0.000 0.980 267 T CB 0.018 68.871 68.868 -0.026 0.000 1.044 267 T HN 0.104 nan 8.240 nan 0.000 0.501 268 G N 1.750 110.541 108.800 -0.016 0.000 2.484 268 G HA2 0.247 4.152 3.960 -0.092 0.000 0.235 268 G HA3 0.247 4.152 3.960 -0.092 0.000 0.235 268 G C 0.721 175.612 174.900 -0.015 0.000 1.282 268 G CA -0.096 44.995 45.100 -0.014 0.000 0.857 268 G HN 0.510 nan 8.290 nan 0.000 0.571 269 K N 1.266 121.658 120.400 -0.013 0.000 2.076 269 K HA 0.066 4.331 4.320 -0.092 0.000 0.204 269 K C 1.723 178.313 176.600 -0.017 0.000 1.051 269 K CA 0.722 57.001 56.287 -0.014 0.000 0.949 269 K CB -0.145 32.348 32.500 -0.011 0.000 0.726 269 K HN 0.501 nan 8.250 nan 0.000 0.443 270 L N 0.923 122.136 121.223 -0.017 0.000 2.408 270 L HA 0.081 4.366 4.340 -0.092 0.000 0.215 270 L C 1.711 178.565 176.870 -0.026 0.000 1.081 270 L CA 0.909 55.737 54.840 -0.021 0.000 0.840 270 L CB 0.210 42.258 42.059 -0.018 0.000 1.002 270 L HN 0.304 nan 8.230 nan 0.000 0.468 271 T N -2.436 112.104 114.554 -0.022 0.000 3.134 271 T HA 0.210 4.505 4.350 -0.092 0.000 0.260 271 T C 0.332 175.015 174.700 -0.028 0.000 1.027 271 T CA -0.367 61.719 62.100 -0.024 0.000 0.913 271 T CB -0.139 68.721 68.868 -0.014 0.000 1.046 271 T HN -0.038 nan 8.240 nan 0.000 0.553 272 L N 2.493 123.698 121.223 -0.030 0.000 2.559 272 L HA 0.447 4.732 4.340 -0.092 0.000 0.282 272 L C 1.411 178.257 176.870 -0.041 0.000 1.232 272 L CA 1.902 56.724 54.840 -0.030 0.000 0.885 272 L CB -0.343 41.700 42.059 -0.027 0.000 1.131 272 L HN 0.583 nan 8.230 nan 0.000 0.498 273 G N 3.522 112.299 108.800 -0.038 0.000 2.189 273 G HA2 -0.370 3.535 3.960 -0.092 0.000 0.267 273 G HA3 -0.370 3.535 3.960 -0.092 0.000 0.267 273 G C 0.501 175.358 174.900 -0.071 0.000 0.975 273 G CA 0.476 45.545 45.100 -0.051 0.000 0.644 273 G HN 0.825 nan 8.290 nan 0.000 0.537 274 M N 2.587 122.152 119.600 -0.059 0.000 2.239 274 M HA 0.400 4.825 4.480 -0.092 0.000 0.348 274 M C 1.034 177.283 176.300 -0.085 0.000 1.239 274 M CA 0.882 56.148 55.300 -0.056 0.000 1.114 274 M CB 0.399 32.983 32.600 -0.026 0.000 1.641 274 M HN 0.436 nan 8.290 nan 0.000 0.453 275 T N 3.095 117.593 114.554 -0.093 0.000 2.782 275 T HA 0.426 4.721 4.350 -0.092 0.000 0.298 275 T C -0.225 174.432 174.700 -0.070 0.000 0.944 275 T CA -0.989 61.011 62.100 -0.166 0.000 1.001 275 T CB -0.272 68.502 68.868 -0.157 0.000 0.932 275 T HN 0.465 nan 8.240 nan 0.000 0.524 276 V N 3.331 123.195 119.914 -0.083 0.000 2.405 276 V HA 0.570 4.635 4.120 -0.092 0.000 0.264 276 V C 0.697 176.758 176.094 -0.056 0.000 1.048 276 V CA -0.727 61.556 62.300 -0.029 0.000 0.966 276 V CB -0.153 31.657 31.823 -0.021 0.000 1.015 276 V HN 1.133 nan 8.190 nan 0.000 0.477 277 A N 3.663 126.461 122.820 -0.036 0.000 2.318 277 A HA 0.623 4.888 4.320 -0.092 0.000 0.324 277 A C -0.400 177.053 177.584 -0.217 0.000 1.170 277 A CA -0.521 51.395 52.037 -0.202 0.000 0.810 277 A CB 0.952 19.770 19.000 -0.303 0.000 1.198 277 A HN 0.726 nan 8.150 nan 0.000 0.484 278 D N 2.378 122.598 120.400 -0.300 0.000 2.485 278 D HA 0.399 4.984 4.640 -0.092 0.000 0.221 278 D C -0.474 175.672 176.300 -0.256 0.000 1.112 278 D CA -0.255 53.637 54.000 -0.180 0.000 0.911 278 D CB -0.183 40.558 40.800 -0.099 0.000 1.019 278 D HN 0.338 nan 8.370 nan 0.000 0.516 279 F N 1.514 121.428 119.950 -0.059 0.000 2.731 279 F HA 0.235 4.708 4.527 -0.091 0.000 0.304 279 F C 1.588 177.367 175.800 -0.036 0.000 1.133 279 F CA -0.254 57.702 58.000 -0.074 0.000 1.380 279 F CB -0.037 38.905 39.000 -0.096 0.000 1.079 279 F HN -0.012 nan 8.300 nan 0.000 0.550 280 R N 0.532 121.099 120.500 0.112 0.000 2.801 280 R HA -0.035 4.250 4.340 -0.092 0.000 0.273 280 R C 1.617 177.944 176.300 0.046 0.000 1.080 280 R CA -0.144 56.002 56.100 0.076 0.000 1.197 280 R CB 0.156 30.485 30.300 0.049 0.000 1.109 280 R HN 0.070 nan 8.270 nan 0.000 0.535 281 N N 1.463 120.185 118.700 0.036 0.000 2.067 281 N HA -0.139 4.546 4.740 -0.092 0.000 0.190 281 N C -1.636 173.883 175.510 0.016 0.000 1.013 281 N CA 1.477 54.542 53.050 0.025 0.000 0.892 281 N CB -1.448 37.050 38.487 0.018 0.000 1.067 281 N HN 0.410 nan 8.380 nan 0.000 0.641 282 P HA 0.183 nan 4.420 nan 0.000 0.279 282 P C -0.770 176.526 177.300 -0.006 0.000 1.318 282 P CA 0.202 63.303 63.100 0.000 0.000 0.819 282 P CB 0.233 31.932 31.700 -0.003 0.000 0.927 283 R N 4.503 124.999 120.500 -0.007 0.000 2.298 283 R HA 0.303 4.588 4.340 -0.092 0.000 0.310 283 R C -1.895 174.389 176.300 -0.026 0.000 1.068 283 R CA -1.559 54.530 56.100 -0.018 0.000 0.957 283 R CB -0.295 29.998 30.300 -0.012 0.000 1.003 283 R HN 0.381 nan 8.270 nan 0.000 0.454 284 P HA -0.035 nan 4.420 nan 0.000 0.270 284 P C 0.377 177.650 177.300 -0.046 0.000 1.221 284 P CA -0.027 63.057 63.100 -0.026 0.000 0.788 284 P CB 0.672 32.368 31.700 -0.007 0.000 0.904 285 E N -0.610 119.538 120.200 -0.088 0.000 2.276 285 E HA -0.021 4.274 4.350 -0.092 0.000 0.193 285 E C 0.128 176.580 176.600 -0.246 0.000 0.983 285 E CA 1.150 57.425 56.400 -0.208 0.000 0.861 285 E CB -0.134 29.368 29.700 -0.330 0.000 0.817 285 E HN 0.502 nan 8.360 nan 0.000 0.485 286 H N -0.164 118.913 119.070 0.012 0.000 2.860 286 H HA 0.343 4.845 4.556 -0.091 0.000 0.312 286 H C -1.090 174.258 175.328 0.034 0.000 0.995 286 H CA -1.118 54.944 56.048 0.023 0.000 1.311 286 H CB 0.962 30.739 29.762 0.025 0.000 1.478 286 H HN -0.012 nan 8.280 nan 0.000 0.508 287 C N 4.699 124.099 119.300 0.166 0.000 2.516 287 C HA 0.221 4.626 4.460 -0.092 0.000 0.338 287 C C 1.186 176.220 174.990 0.074 0.000 1.132 287 C CA -0.579 58.491 59.018 0.086 0.000 1.310 287 C CB -0.671 27.073 27.740 0.007 0.000 1.898 287 C HN 1.082 nan 8.230 nan 0.000 0.452 288 H N 2.375 121.462 119.070 0.027 0.000 2.533 288 H HA 0.300 4.801 4.556 -0.092 0.000 0.271 288 H C 0.513 175.844 175.328 0.004 0.000 1.000 288 H CA 0.635 56.697 56.048 0.023 0.000 1.149 288 H CB -0.078 29.705 29.762 0.035 0.000 1.375 288 H HN 0.611 nan 8.280 nan 0.000 0.582 289 T N -1.130 113.177 114.554 -0.412 0.000 2.912 289 T HA 0.475 4.770 4.350 -0.092 0.000 0.288 289 T C -0.553 174.042 174.700 -0.175 0.000 1.030 289 T CA -1.038 60.862 62.100 -0.333 0.000 1.020 289 T CB 2.688 71.362 68.868 -0.323 0.000 1.056 289 T HN 0.623 nan 8.240 nan 0.000 0.480 290 Q N 0.141 119.855 119.800 -0.142 0.000 2.435 290 Q HA 0.663 4.948 4.340 -0.092 0.000 0.282 290 Q C -1.620 174.328 176.000 -0.087 0.000 1.020 290 Q CA -1.272 54.468 55.803 -0.107 0.000 0.820 290 Q CB 2.277 30.972 28.738 -0.072 0.000 1.436 290 Q HN 0.829 nan 8.270 nan 0.000 0.395 291 V N -1.195 118.685 119.914 -0.056 0.000 2.715 291 V HA 0.975 5.040 4.120 -0.092 0.000 0.310 291 V C -0.290 175.827 176.094 0.039 0.000 1.054 291 V CA -0.378 61.935 62.300 0.021 0.000 0.928 291 V CB 1.279 33.154 31.823 0.088 0.000 1.007 291 V HN 0.988 nan 8.190 nan 0.000 0.437 292 A N 3.185 126.027 122.820 0.037 0.000 2.328 292 A HA 0.707 4.972 4.320 -0.092 0.000 0.284 292 A C 0.484 178.127 177.584 0.100 0.000 1.160 292 A CA -0.049 51.992 52.037 0.007 0.000 0.818 292 A CB 1.184 20.134 19.000 -0.083 0.000 1.087 292 A HN 1.277 nan 8.150 nan 0.000 0.504 293 V N 1.735 121.696 119.914 0.078 0.000 2.948 293 V HA 0.217 4.282 4.120 -0.092 0.000 0.234 293 V C 0.579 176.690 176.094 0.027 0.000 1.205 293 V CA 1.125 63.487 62.300 0.105 0.000 1.234 293 V CB -0.259 31.630 31.823 0.109 0.000 1.020 293 V HN 0.732 nan 8.190 nan 0.000 0.491 294 K N 0.737 121.145 120.400 0.014 0.000 2.345 294 K HA 0.602 4.867 4.320 -0.092 0.000 0.255 294 K C -1.323 175.272 176.600 -0.010 0.000 0.934 294 K CA -0.438 55.847 56.287 -0.003 0.000 0.801 294 K CB 1.736 34.249 32.500 0.021 0.000 1.137 294 K HN 0.084 nan 8.250 nan 0.000 0.424 295 L N 2.717 123.923 121.223 -0.030 0.000 2.334 295 L HA 0.403 4.688 4.340 -0.092 0.000 0.277 295 L C -0.641 176.267 176.870 0.063 0.000 1.075 295 L CA 0.094 54.919 54.840 -0.025 0.000 0.804 295 L CB 1.253 43.260 42.059 -0.088 0.000 1.174 295 L HN 0.647 nan 8.230 nan 0.000 0.438 296 D N 3.544 123.993 120.400 0.082 0.000 2.479 296 D HA -0.008 4.577 4.640 -0.092 0.000 0.218 296 D C 0.940 177.368 176.300 0.214 0.000 1.131 296 D CA -0.168 53.914 54.000 0.137 0.000 0.916 296 D CB 0.168 41.029 40.800 0.102 0.000 1.022 296 D HN 0.526 nan 8.370 nan 0.000 0.515 297 F N 3.655 123.686 119.950 0.134 0.000 2.043 297 F HA -0.264 4.208 4.527 -0.092 0.000 0.297 297 F C 1.929 177.922 175.800 0.322 0.000 1.118 297 F CA 1.682 59.833 58.000 0.252 0.000 1.202 297 F CB 0.312 39.454 39.000 0.237 0.000 0.965 297 F HN 0.347 nan 8.300 nan 0.000 0.482 298 E N 0.367 120.759 120.200 0.319 0.000 2.077 298 E HA -0.258 4.037 4.350 -0.092 0.000 0.193 298 E C 2.183 178.832 176.600 0.082 0.000 0.989 298 E CA 1.447 57.959 56.400 0.187 0.000 0.800 298 E CB -0.625 29.193 29.700 0.196 0.000 0.746 298 E HN 0.502 nan 8.360 nan 0.000 0.452 299 K N 0.132 120.584 120.400 0.087 0.000 2.062 299 K HA -0.119 4.146 4.320 -0.092 0.000 0.205 299 K C 2.174 178.770 176.600 -0.006 0.000 1.051 299 K CA 0.724 57.036 56.287 0.042 0.000 0.941 299 K CB -0.225 32.309 32.500 0.056 0.000 0.719 299 K HN 0.028 nan 8.250 nan 0.000 0.440 300 F N 0.384 120.255 119.950 -0.132 0.000 2.069 300 F HA -0.197 4.275 4.527 -0.092 0.000 0.298 300 F C 1.520 177.116 175.800 -0.340 0.000 1.113 300 F CA 1.745 59.581 58.000 -0.274 0.000 1.214 300 F CB -0.664 38.094 39.000 -0.402 0.000 0.978 300 F HN 0.107 nan 8.300 nan 0.000 0.474 301 W N 0.551 121.458 121.300 -0.654 0.000 2.425 301 W HA 0.052 4.658 4.660 -0.091 0.000 0.277 301 W C 2.639 178.904 176.519 -0.424 0.000 1.231 301 W CA 0.889 57.816 57.345 -0.696 0.000 1.248 301 W CB -0.941 28.166 29.460 -0.588 0.000 1.117 301 W HN 0.177 nan 8.180 nan 0.000 0.568 302 G N 0.580 109.331 108.800 -0.082 0.000 2.421 302 G HA2 -0.264 3.641 3.960 -0.092 0.000 0.216 302 G HA3 -0.264 3.641 3.960 -0.092 0.000 0.216 302 G C 1.457 176.294 174.900 -0.105 0.000 1.171 302 G CA 0.934 45.999 45.100 -0.058 0.000 0.775 302 G HN 0.162 nan 8.290 nan 0.000 0.543 303 L N 0.173 121.293 121.223 -0.172 0.000 2.013 303 L HA -0.151 4.134 4.340 -0.092 0.000 0.212 303 L C 3.040 179.800 176.870 -0.184 0.000 1.073 303 L CA 0.911 55.649 54.840 -0.171 0.000 0.753 303 L CB -0.491 41.451 42.059 -0.195 0.000 0.890 303 L HN 0.135 nan 8.230 nan 0.000 0.432 304 V N -0.143 119.597 119.914 -0.290 0.000 2.307 304 V HA -0.274 3.791 4.120 -0.092 0.000 0.245 304 V C 2.376 178.433 176.094 -0.063 0.000 1.045 304 V CA 1.504 63.687 62.300 -0.196 0.000 1.024 304 V CB -0.356 31.315 31.823 -0.253 0.000 0.651 304 V HN 0.325 nan 8.190 nan 0.000 0.449 305 L N 0.118 121.320 121.223 -0.036 0.000 2.042 305 L HA -0.244 4.041 4.340 -0.092 0.000 0.210 305 L C 2.363 179.219 176.870 -0.022 0.000 1.076 305 L CA 2.214 57.048 54.840 -0.010 0.000 0.749 305 L CB -0.676 41.379 42.059 -0.007 0.000 0.893 305 L HN 0.422 nan 8.230 nan 0.000 0.432 306 D N -0.156 120.220 120.400 -0.040 0.000 2.106 306 D HA -0.237 4.348 4.640 -0.092 0.000 0.191 306 D C 2.179 178.456 176.300 -0.038 0.000 0.997 306 D CA 1.555 55.532 54.000 -0.038 0.000 0.834 306 D CB 0.053 40.824 40.800 -0.048 0.000 0.956 306 D HN 0.279 nan 8.370 nan 0.000 0.448 307 A N -0.049 122.743 122.820 -0.047 0.000 1.917 307 A HA -0.162 4.103 4.320 -0.092 0.000 0.219 307 A C 2.390 179.960 177.584 -0.023 0.000 1.182 307 A CA 1.370 53.380 52.037 -0.045 0.000 0.633 307 A CB -0.923 18.052 19.000 -0.043 0.000 0.819 307 A HN 0.391 nan 8.150 nan 0.000 0.448 308 L N -0.944 120.277 121.223 -0.003 0.000 2.017 308 L HA -0.213 4.072 4.340 -0.092 0.000 0.208 308 L C 2.627 179.503 176.870 0.011 0.000 1.073 308 L CA 1.767 56.619 54.840 0.020 0.000 0.745 308 L CB -0.661 41.419 42.059 0.036 0.000 0.894 308 L HN 0.454 nan 8.230 nan 0.000 0.432 309 E N -0.079 120.121 120.200 -0.001 0.000 2.097 309 E HA -0.244 4.051 4.350 -0.092 0.000 0.196 309 E C 2.351 178.946 176.600 -0.010 0.000 1.000 309 E CA 1.232 57.630 56.400 -0.003 0.000 0.804 309 E CB -0.050 29.644 29.700 -0.009 0.000 0.740 309 E HN 0.438 nan 8.360 nan 0.000 0.454 310 R N 0.174 120.660 120.500 -0.023 0.000 2.090 310 R HA -0.045 4.240 4.340 -0.092 0.000 0.228 310 R C 2.336 178.614 176.300 -0.038 0.000 1.110 310 R CA 0.675 56.753 56.100 -0.037 0.000 0.973 310 R CB -0.150 30.113 30.300 -0.061 0.000 0.869 310 R HN 0.150 nan 8.270 nan 0.000 0.440 311 I N 0.656 121.207 120.570 -0.031 0.000 2.264 311 I HA -0.169 3.946 4.170 -0.092 0.000 0.248 311 I C 1.803 177.934 176.117 0.023 0.000 1.111 311 I CA 1.803 63.102 61.300 -0.003 0.000 1.382 311 I CB -1.737 36.292 38.000 0.049 0.000 1.060 311 I HN 0.409 nan 8.210 nan 0.000 0.418 312 G N 1.008 109.819 108.800 0.019 0.000 2.550 312 G HA2 -0.277 3.628 3.960 -0.092 0.000 0.277 312 G HA3 -0.277 3.628 3.960 -0.092 0.000 0.277 312 G C -0.042 174.877 174.900 0.032 0.000 1.190 312 G CA 0.279 45.392 45.100 0.021 0.000 0.971 312 G HN 0.336 nan 8.290 nan 0.000 0.559 313 D N 2.356 122.773 120.400 0.028 0.000 2.432 313 D HA 0.517 5.102 4.640 -0.092 0.000 0.265 313 D C -1.925 174.391 176.300 0.027 0.000 1.160 313 D CA -0.659 53.359 54.000 0.029 0.000 0.911 313 D CB 1.069 41.883 40.800 0.024 0.000 1.052 313 D HN 0.262 nan 8.370 nan 0.000 0.508 314 P HA 0.226 nan 4.420 nan 0.000 0.272 314 P C 0.015 177.325 177.300 0.017 0.000 1.230 314 P CA -0.147 62.971 63.100 0.031 0.000 0.788 314 P CB 1.156 32.881 31.700 0.042 0.000 0.949 315 Q N 0.000 119.808 119.800 0.014 0.000 2.315 315 Q HA 0.000 4.285 4.340 -0.092 0.000 0.214 315 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 315 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 315 Q HN 0.000 nan 8.270 nan 0.000 0.481